For BMRB entry 25787: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.829 119.829 119.300 0.529 RESID 15 (N): HA 4.728 4.728 4.772 -0.044 RESID 15 (N): C 175.877 175.877 176.447 -0.570 RESID 15 (N): CA 53.570 53.570 52.520 1.050 RESID 15 (N): CB 38.660 38.660 38.777 -0.117 RESID 15 (N): H 8.415 8.415 8.341 0.074 RESID 16 (R): N 122.040 122.040 126.440 -4.400 RESID 16 (R): HA 4.218 4.218 4.152 0.066 RESID 16 (R): CA 57.723 57.723 56.763 0.960 RESID 16 (R): CB 30.262 30.262 29.666 0.596 RESID 16 (R): H 8.338 8.338 8.875 -0.537 RESID 17 (H): N 118.569 118.569 119.938 -1.369 RESID 17 (H): HA 4.575 4.575 4.432 0.143 RESID 17 (H): CA 58.376 58.376 58.177 0.199 RESID 17 (H): CB 30.352 30.352 29.441 0.911 RESID 17 (H): H 8.390 8.390 8.549 -0.159 RESID 18 (A): N 122.055 122.055 121.487 0.568 RESID 18 (A): HA 4.188 4.188 4.152 0.036 RESID 18 (A): C 179.956 179.956 178.102 1.854 RESID 18 (A): CA 54.286 54.286 54.242 0.044 RESID 18 (A): CB 18.815 18.815 18.375 0.440 RESID 18 (A): H 8.427 8.427 7.824 0.603 RESID 19 (A): N 122.616 122.616 119.380 3.236 RESID 19 (A): HA 4.276 4.276 4.489 -0.213 RESID 19 (A): CA 55.050 55.050 53.873 1.177 RESID 19 (A): CB 18.336 18.336 19.008 -0.671 RESID 19 (A): H 8.397 8.397 7.902 0.495 RESID 20 (D): N 118.761 118.761 119.881 -1.120 RESID 20 (D): HA 4.832 4.832 4.608 0.224 RESID 20 (D): CA 56.649 56.649 57.050 -0.402 RESID 20 (D): CB 40.145 40.145 41.304 -1.159 RESID 20 (D): H 8.305 8.305 7.912 0.393 RESID 21 (Y): N 120.921 120.921 121.116 -0.195 RESID 21 (Y): HA 4.055 4.055 4.279 -0.224 RESID 21 (Y): C 176.215 176.215 177.799 -1.584 RESID 21 (Y): CA 61.890 61.890 61.794 0.097 RESID 21 (Y): CB 38.556 38.556 38.487 0.069 RESID 21 (Y): H 8.662 8.662 8.009 0.653 RESID 22 (Q): N 117.709 117.709 117.854 -0.145 RESID 22 (Q): HA 3.830 3.830 3.922 -0.092 RESID 22 (Q): C 178.263 178.263 178.451 -0.188 RESID 22 (Q): CA 59.121 59.121 59.358 -0.237 RESID 22 (Q): CB 27.518 27.518 28.338 -0.820 RESID 22 (Q): H 8.230 8.230 8.016 0.214 RESID 23 (Q): N 118.536 118.536 118.285 0.251 RESID 23 (Q): HA 4.098 4.098 4.372 -0.274 RESID 23 (Q): C 177.480 177.480 179.200 -1.720 RESID 23 (Q): CA 59.071 59.071 58.219 0.852 RESID 23 (Q): CB 28.888 28.888 28.469 0.419 RESID 23 (Q): H 7.998 7.998 7.791 0.207 RESID 24 (L): N 121.913 121.913 122.028 -0.115 RESID 24 (L): HA 3.439 3.439 3.303 0.136 RESID 24 (L): CA 58.095 58.095 57.533 0.562 RESID 24 (L): CB 41.718 41.718 41.783 -0.065 RESID 24 (L): H 8.015 8.015 8.622 -0.607 RESID 25 (R): N 116.667 116.667 118.442 -1.775 RESID 25 (R): HA 3.397 3.397 3.571 -0.174 RESID 25 (R): C 177.480 177.480 178.396 -0.916 RESID 25 (R): CA 60.240 60.240 59.359 0.881 RESID 25 (R): CB 29.861 29.861 29.855 0.006 RESID 25 (R): H 7.973 7.973 7.773 0.200 RESID 26 (E): N 115.926 115.926 117.577 -1.651 RESID 26 (E): HA 3.830 3.830 3.923 -0.093 RESID 26 (E): CA 59.525 59.525 59.271 0.254 RESID 26 (E): CB 29.410 29.410 29.426 -0.016 RESID 26 (E): H 8.145 8.145 8.495 -0.350 RESID 27 (R): N 118.785 118.785 117.894 0.891 RESID 27 (R): HA 4.141 4.141 4.183 -0.042 RESID 27 (R): C 179.270 179.270 178.857 0.413 RESID 27 (R): CA 59.030 59.030 58.175 0.855 RESID 27 (R): CB 30.091 30.091 30.195 -0.104 RESID 27 (R): H 8.265 8.265 7.510 0.755 RESID 28 (L): N 122.113 122.113 121.547 0.566 RESID 28 (L): HA 4.101 4.101 4.271 -0.170 RESID 28 (L): C 178.766 178.766 178.880 -0.114 RESID 28 (L): CA 58.589 58.589 58.068 0.521 RESID 28 (L): CB 42.536 42.536 41.705 0.831 RESID 28 (L): H 8.384 8.384 7.547 0.837 RESID 29 (I): N 117.570 117.570 118.367 -0.797 RESID 29 (I): HA 3.340 3.340 3.627 -0.287 RESID 29 (I): C 177.984 177.984 177.232 0.752 RESID 29 (I): CA 66.197 66.197 64.131 2.066 RESID 29 (I): CB 37.796 37.796 37.340 0.456 RESID 29 (I): H 7.905 7.905 7.513 0.392 RESID 30 (Q): N 116.386 116.386 117.068 -0.682 RESID 30 (Q): HA 4.161 4.161 4.076 0.085 RESID 30 (Q): C 179.376 179.376 177.598 1.778 RESID 30 (Q): CA 58.432 58.432 58.298 0.134 RESID 30 (Q): CB 28.722 28.722 28.289 0.433 RESID 30 (Q): H 7.282 7.282 7.825 -0.543 RESID 31 (E): N 120.289 120.289 117.466 2.823 RESID 31 (E): HA 4.030 4.030 4.254 -0.224 RESID 31 (E): C 178.395 178.395 178.027 0.368 RESID 31 (E): CA 59.393 59.393 57.721 1.672 RESID 31 (E): CB 30.477 30.477 30.324 0.153 RESID 31 (E): H 8.811 8.811 7.804 1.007 RESID 32 (L): N 115.140 115.140 117.665 -2.525 RESID 32 (L): HA 4.382 4.382 4.309 0.073 RESID 32 (L): C 176.138 176.138 177.246 -1.108 RESID 32 (L): CA 54.115 54.115 55.202 -1.087 RESID 32 (L): CB 41.350 41.350 42.517 -1.167 RESID 32 (L): H 8.104 8.104 8.251 -0.147 RESID 33 (N): N 116.740 116.740 117.421 -0.681 RESID 33 (N): HA 4.451 4.451 4.442 0.009 RESID 33 (N): C 174.288 174.288 174.073 0.215 RESID 33 (N): CA 53.952 53.952 53.739 0.213 RESID 33 (N): CB 36.926 36.926 37.475 -0.549 RESID 33 (N): H 7.790 7.790 7.767 0.023 RESID 34 (L): N 117.167 117.167 116.936 0.231 RESID 34 (L): HA 4.807 4.807 4.817 -0.010 RESID 34 (L): C 176.540 176.540 175.093 1.447 RESID 34 (L): CA 53.113 53.113 53.583 -0.470 RESID 34 (L): CB 44.723 44.723 44.407 0.316 RESID 34 (L): H 7.743 7.743 7.661 0.082 RESID 35 (T): N 110.801 110.801 112.236 -1.435 RESID 35 (T): HA 4.806 4.806 4.658 0.148 RESID 35 (T): CA 59.532 59.532 59.681 -0.149 RESID 35 (T): CB 68.634 68.634 68.691 -0.057 RESID 35 (T): H 7.991 7.991 8.101 -0.110 RESID 36 (P): HA 4.077 4.077 4.170 -0.093 RESID 36 (P): CA 65.653 65.653 65.293 0.360 RESID 36 (P): CB 31.762 31.762 31.843 -0.081 RESID 37 (Q): N 112.861 112.861 115.229 -2.368 RESID 37 (Q): HA 4.097 4.097 4.431 -0.334 RESID 37 (Q): CA 57.896 57.896 56.437 1.459 RESID 37 (Q): CB 27.971 27.971 28.853 -0.882 RESID 37 (Q): H 7.998 7.998 8.296 -0.298 RESID 38 (Q): N 116.463 116.463 118.985 -2.522 RESID 38 (Q): HA 4.184 4.184 4.354 -0.170 RESID 38 (Q): C 175.595 175.595 175.249 0.346 RESID 38 (Q): CA 56.420 56.420 55.449 0.971 RESID 38 (Q): CB 31.149 31.149 28.753 2.396 RESID 38 (Q): H 7.654 7.654 7.938 -0.284 RESID 39 (L): N 120.715 120.715 112.757 7.958 RESID 39 (L): HA 4.379 4.379 4.728 -0.349 RESID 39 (L): CA 53.979 53.979 52.043 1.936 RESID 39 (L): CB 41.823 41.823 44.682 -2.859 RESID 39 (L): H 7.268 7.268 7.198 0.070 RESID 40 (H): N 124.732 124.732 120.361 4.371 RESID 40 (H): HA 4.830 4.830 4.782 0.048 RESID 40 (H): CA 54.768 54.768 55.656 -0.888 RESID 40 (H): CB 31.330 31.330 27.848 3.482 RESID 40 (H): H 8.170 8.170 8.608 -0.438 RESID 42 (E): N 113.740 113.740 117.446 -3.706 RESID 42 (E): HA 4.543 4.543 4.390 0.153 RESID 42 (E): CA 55.317 55.317 56.197 -0.880 RESID 42 (E): CB 29.196 29.196 29.329 -0.133 RESID 42 (E): H 8.805 8.805 8.655 0.150 RESID 43 (S): N 118.020 118.020 115.786 2.234 RESID 43 (S): HA 4.088 4.088 4.433 -0.345 RESID 43 (S): CA 60.206 60.206 58.037 2.169 RESID 43 (S): CB 62.807 62.807 64.587 -1.780 RESID 43 (S): H 7.472 7.472 7.788 -0.316 RESID 44 (N): N 123.274 123.274 119.657 3.617 RESID 44 (N): HA 4.394 4.394 4.815 -0.421 RESID 44 (N): C 176.885 176.885 177.185 -0.300 RESID 44 (N): CA 54.003 54.003 53.790 0.213 RESID 44 (N): CB 38.449 38.449 38.974 -0.525 RESID 44 (N): H 8.800 8.800 8.649 0.151 RESID 45 (L): N 128.761 128.761 126.766 1.995 RESID 45 (L): HA 3.745 3.745 4.147 -0.402 RESID 45 (L): CA 57.144 57.144 57.184 -0.040 RESID 45 (L): CB 42.295 42.295 41.878 0.417 RESID 45 (L): H 9.382 9.382 9.148 0.234 RESID 46 (I): N 119.381 119.381 115.939 3.442 RESID 46 (I): HA 4.263 4.263 4.334 -0.071 RESID 46 (I): C 180.905 180.905 177.232 3.673 RESID 46 (I): CA 63.686 63.686 60.723 2.963 RESID 46 (I): CB 36.706 36.706 37.001 -0.295 RESID 46 (I): H 7.672 7.672 7.946 -0.274 RESID 47 (Q): N 121.800 121.800 116.965 4.835 RESID 47 (Q): HA 4.003 4.003 4.389 -0.386 RESID 47 (Q): C 177.706 177.706 175.463 2.243 RESID 47 (Q): CA 58.241 58.241 56.368 1.873 RESID 47 (Q): CB 28.030 28.030 30.022 -1.992 RESID 47 (Q): H 8.157 8.157 7.784 0.373 RESID 48 (A): N 117.705 117.705 121.561 -3.856 RESID 48 (A): HA 4.267 4.267 4.385 -0.118 RESID 48 (A): C 176.646 176.646 176.529 0.117 RESID 48 (A): CA 52.724 52.724 49.779 2.945 RESID 48 (A): CB 18.615 18.615 20.744 -2.129 RESID 48 (A): H 7.441 7.441 7.132 0.309 RESID 49 (G): N 102.970 102.970 107.797 -4.827 RESID 49 (G): C 174.493 174.493 174.152 0.341 RESID 49 (G): CA 44.972 44.972 44.868 0.104 RESID 49 (G): H 7.459 7.459 8.430 -0.971 RESID 50 (L): N 123.062 123.062 126.512 -3.450 RESID 50 (L): HA 4.251 4.251 4.781 -0.530 RESID 50 (L): C 173.497 173.497 174.438 -0.941 RESID 50 (L): CA 56.214 56.214 54.611 1.603 RESID 50 (L): CB 41.778 41.778 46.057 -4.279 RESID 50 (L): H 8.543 8.543 7.693 0.850 RESID 54 (R): N 121.206 121.206 121.701 -0.495 RESID 54 (R): HA 4.091 4.091 3.823 0.268 RESID 54 (R): C 179.604 179.604 177.544 2.060 RESID 54 (R): CA 59.590 59.590 58.420 1.170 RESID 54 (R): CB 30.619 30.619 30.304 0.315 RESID 54 (R): H 8.456 8.456 8.893 -0.437 RESID 55 (L): N 121.118 121.118 120.092 1.026 RESID 55 (L): HA 4.390 4.390 4.438 -0.048 RESID 55 (L): CA 59.006 59.006 57.969 1.037 RESID 55 (L): CB 41.668 41.668 41.718 -0.050 RESID 55 (L): H 9.057 9.057 7.995 1.062 RESID 56 (M): N 118.071 118.071 115.967 2.104 RESID 56 (M): HA 4.282 4.282 4.189 0.093 RESID 56 (M): CA 58.015 58.015 56.313 1.702 RESID 56 (M): CB 31.403 31.403 31.719 -0.316 RESID 56 (M): H 7.954 7.954 7.973 -0.019 RESID 57 (R): N 119.697 119.697 119.862 -0.165 RESID 57 (R): HA 4.098 4.098 3.771 0.327 RESID 57 (R): CA 59.793 59.793 59.897 -0.104 RESID 57 (R): CB 29.477 29.477 29.748 -0.271 RESID 57 (R): H 7.616 7.616 7.449 0.167 RESID 58 (W): N 121.853 121.853 118.986 2.867 RESID 58 (W): HA 4.469 4.469 4.127 0.342 RESID 58 (W): CA 61.003 61.003 58.593 2.410 RESID 58 (W): CB 28.280 28.280 29.246 -0.966 RESID 58 (W): H 8.228 8.228 6.858 1.370 RESID 59 (L): N 121.724 121.724 118.853 2.871 RESID 59 (L): HA 4.263 4.263 3.988 0.275 RESID 59 (L): CA 58.987 58.987 58.193 0.794 RESID 59 (L): CB 40.871 40.871 40.952 -0.081 RESID 59 (L): H 8.654 8.654 7.504 1.150 RESID 60 (H): N 117.030 117.030 117.012 0.018 RESID 60 (H): HA 4.377 4.377 4.292 0.085 RESID 60 (H): CA 59.804 59.804 59.407 0.397 RESID 60 (H): CB 29.929 29.929 30.197 -0.268 RESID 60 (H): H 7.916 7.916 7.708 0.208 RESID 61 (W): N 123.142 123.142 120.992 2.150 RESID 61 (W): HA 4.013 4.013 4.310 -0.297 RESID 61 (W): CA 62.607 62.607 60.737 1.870 RESID 61 (W): CB 28.767 28.767 29.594 -0.827 RESID 61 (W): H 8.120 8.120 7.275 0.845 RESID 62 (F): N 120.033 120.033 116.792 3.241 RESID 62 (F): HA 4.195 4.195 4.882 -0.687 RESID 62 (F): CA 63.686 63.686 59.177 4.509 RESID 62 (F): CB 38.673 38.673 37.683 0.990 RESID 62 (F): H 9.446 9.446 7.484 1.962 RESID 63 (R): N 118.582 118.582 121.885 -3.303 RESID 63 (R): HA 4.254 4.254 4.090 0.164 RESID 63 (R): C 181.343 181.343 178.443 2.900 RESID 63 (R): CA 59.341 59.341 58.481 0.860 RESID 63 (R): CB 29.657 29.657 29.639 0.018 RESID 63 (R): H 8.681 8.681 8.096 0.585 RESID 64 (K): N 122.757 122.757 119.815 2.942 RESID 64 (K): HA 4.029 4.029 4.029 -0.000 RESID 64 (K): C 177.573 177.573 176.758 0.815 RESID 64 (K): CA 58.695 58.695 58.418 0.277 RESID 64 (K): CB 31.428 31.428 31.773 -0.344 RESID 64 (K): H 8.676 8.676 7.659 1.017 RESID 65 (N): N 115.716 115.716 114.841 0.875 RESID 65 (N): HA 4.538 4.538 4.548 -0.010 RESID 65 (N): C 173.440 173.440 174.049 -0.609 RESID 65 (N): CA 53.719 53.719 52.569 1.150 RESID 65 (N): CB 39.000 39.000 38.649 0.351 RESID 65 (N): H 7.234 7.234 7.627 -0.393 RESID 66 (G): N 105.195 105.195 106.493 -1.298 RESID 66 (G): CA 45.537 45.537 45.160 0.377 RESID 66 (G): H 7.596 7.596 7.572 0.024 RESID 67 (Y): N 119.719 119.719 119.224 0.495 RESID 67 (Y): HA 4.554 4.554 4.710 -0.157 RESID 67 (Y): CA 57.807 57.807 56.476 1.331 RESID 67 (Y): CB 38.500 38.500 39.951 -1.451 RESID 67 (Y): H 8.237 8.237 7.434 0.803 RESID 68 (R): N 125.606 125.606 124.832 0.774 RESID 68 (R): HA 4.389 4.389 4.713 -0.324 RESID 68 (R): C 174.559 174.559 174.837 -0.278 RESID 68 (R): CA 55.676 55.676 56.605 -0.929 RESID 68 (R): CB 28.482 28.482 29.968 -1.486 RESID 68 (R): H 8.530 8.530 8.926 -0.396 RESID 69 (L): N 122.142 122.142 124.521 -2.379 RESID 69 (L): HA 4.713 4.713 4.947 -0.234 RESID 69 (L): C 175.706 175.706 176.312 -0.606 RESID 69 (L): CA 53.341 53.341 53.581 -0.240 RESID 69 (L): CB 44.311 44.311 46.404 -2.094 RESID 69 (L): H 7.407 7.407 8.480 -1.073 RESID 70 (T): N 109.735 109.735 117.668 -7.933 RESID 70 (T): HA 4.722 4.722 4.571 0.151 RESID 70 (T): CA 59.424 59.424 60.504 -1.080 RESID 70 (T): CB 72.076 72.076 70.080 1.996 RESID 70 (T): H 8.152 8.152 8.962 -0.810 RESID 71 (L): N 122.488 122.488 121.641 0.847 RESID 71 (L): HA 3.876 3.876 4.302 -0.426 RESID 71 (L): C 178.622 178.622 178.730 -0.108 RESID 71 (L): CA 58.343 58.343 56.524 1.819 RESID 71 (L): CB 41.866 41.866 40.776 1.090 RESID 71 (L): H 8.820 8.820 8.647 0.173 RESID 72 (R): N 115.907 115.907 120.660 -4.753 RESID 72 (R): HA 3.779 3.779 4.269 -0.490 RESID 72 (R): C 178.980 178.980 178.115 0.865 RESID 72 (R): CA 59.258 59.258 59.404 -0.146 RESID 72 (R): CB 29.615 29.615 29.593 0.022 RESID 72 (R): H 8.268 8.268 8.445 -0.177 RESID 73 (E): N 117.413 117.413 118.860 -1.447 RESID 73 (E): HA 3.929 3.929 4.161 -0.232 RESID 73 (E): CA 59.103 59.103 59.147 -0.044 RESID 73 (E): CB 29.750 29.750 28.416 1.334 RESID 73 (E): H 7.438 7.438 8.542 -1.104 RESID 74 (L): N 117.442 117.442 120.004 -2.562 RESID 74 (L): HA 3.906 3.906 4.243 -0.337 RESID 74 (L): C 179.405 179.405 179.784 -0.379 RESID 74 (L): CA 57.395 57.395 57.532 -0.138 RESID 74 (L): CB 41.861 41.861 41.310 0.551 RESID 74 (L): H 7.358 7.358 7.806 -0.448 RESID 75 (Y): N 115.237 115.237 118.580 -3.343 RESID 75 (Y): HA 4.036 4.036 4.375 -0.339 RESID 75 (Y): C 176.882 176.882 177.694 -0.812 RESID 75 (Y): CA 60.229 60.229 60.842 -0.613 RESID 75 (Y): CB 39.484 39.484 38.344 1.140 RESID 75 (Y): H 8.088 8.088 7.615 0.473 RESID 76 (A): N 118.861 118.861 120.896 -2.035 RESID 76 (A): HA 3.948 3.948 4.260 -0.312 RESID 76 (A): C 178.170 178.170 177.632 0.538 RESID 76 (A): CA 54.270 54.270 53.780 0.490 RESID 76 (A): CB 18.494 18.494 19.738 -1.244 RESID 76 (A): H 7.793 7.793 8.018 -0.225 RESID 77 (A): N 116.989 116.989 119.946 -2.957 RESID 77 (A): C 173.807 173.807 174.602 -0.795 RESID 77 (A): CA 49.652 49.652 49.578 0.074 RESID 77 (A): CB 19.173 19.173 19.700 -0.527 RESID 77 (A): H 6.639 6.639 7.946 -1.307 RESID 78 (P): HA 5.017 5.017 4.929 0.088 RESID 78 (P): CA 61.518 61.518 62.973 -1.455 RESID 78 (P): CB 26.471 26.471 30.039 -3.568 RESID 79 (T): N 111.926 111.926 111.887 0.039 RESID 79 (T): HA 4.384 4.384 4.595 -0.211 RESID 79 (T): C 172.978 172.978 174.731 -1.753 RESID 79 (T): CA 58.065 58.065 59.336 -1.271 RESID 79 (T): CB 72.268 72.268 72.695 -0.427 RESID 79 (T): H 7.665 7.665 7.295 0.370 RESID 80 (L): N 123.225 123.225 123.417 -0.192 RESID 80 (L): HA 3.742 3.742 4.037 -0.295 RESID 80 (L): CA 58.162 58.162 57.701 0.461 RESID 80 (L): CB 41.569 41.569 41.470 0.099 RESID 80 (L): H 9.616 9.616 9.087 0.529 RESID 81 (A): N 119.691 119.691 122.470 -2.779 RESID 81 (A): HA 4.145 4.145 3.924 0.221 RESID 81 (A): C 181.058 181.058 179.128 1.930 RESID 81 (A): CA 54.950 54.950 55.187 -0.237 RESID 81 (A): CB 18.381 18.381 18.066 0.315 RESID 81 (A): H 8.820 8.820 8.069 0.751 RESID 82 (A): N 122.226 122.226 120.418 1.808 RESID 82 (A): HA 4.220 4.220 4.253 -0.033 RESID 82 (A): C 181.840 181.840 179.701 2.139 RESID 82 (A): CA 54.843 54.843 54.123 0.720 RESID 82 (A): CB 19.041 19.041 18.875 0.166 RESID 82 (A): H 8.251 8.251 7.881 0.370 RESID 83 (W): N 123.378 123.378 119.234 4.144 RESID 83 (W): HA 4.535 4.535 4.341 0.194 RESID 83 (W): C 178.554 178.554 178.277 0.277 RESID 83 (W): CA 59.569 59.569 58.827 0.742 RESID 83 (W): CB 28.215 28.215 28.395 -0.180 RESID 83 (W): H 9.365 9.365 8.738 0.627 RESID 84 (N): N 118.259 118.259 118.225 0.034 RESID 84 (N): HA 4.617 4.617 4.331 0.286 RESID 84 (N): C 177.349 177.349 176.804 0.545 RESID 84 (N): CA 57.110 57.110 56.213 0.897 RESID 84 (N): CB 39.230 39.230 38.234 0.996 RESID 84 (N): H 9.144 9.144 8.098 1.046 RESID 85 (Q): N 116.239 116.239 119.112 -2.873 RESID 85 (Q): HA 4.005 4.005 4.070 -0.065 RESID 85 (Q): C 179.442 179.442 178.265 1.177 RESID 85 (Q): CA 58.775 58.775 58.362 0.413 RESID 85 (Q): CB 27.824 27.824 28.280 -0.456 RESID 85 (Q): H 7.498 7.498 7.469 0.029 RESID 86 (L): N 121.605 121.605 119.839 1.766 RESID 86 (L): HA 4.040 4.040 4.042 -0.002 RESID 86 (L): C 179.299 179.299 178.388 0.911 RESID 86 (L): CA 57.983 57.983 57.188 0.795 RESID 86 (L): CB 41.896 41.896 41.638 0.258 RESID 86 (L): H 8.166 8.166 7.931 0.235 RESID 87 (M): N 117.886 117.886 117.083 0.803 RESID 87 (M): HA 3.750 3.750 3.687 0.063 RESID 87 (M): C 177.891 177.891 177.861 0.030 RESID 87 (M): CA 59.509 59.509 58.287 1.222 RESID 87 (M): CB 34.881 34.881 33.208 1.673 RESID 87 (M): H 8.212 8.212 7.394 0.818 RESID 88 (L): N 117.541 117.541 113.009 4.532 RESID 88 (L): HA 4.059 4.059 4.269 -0.210 RESID 88 (L): C 179.033 179.033 177.918 1.115 RESID 88 (L): CA 57.182 57.182 56.205 0.977 RESID 88 (L): CB 42.400 42.400 41.770 0.630 RESID 88 (L): H 7.893 7.893 8.050 -0.157 RESID 89 (S): N 113.194 113.194 113.611 -0.417 RESID 89 (S): HA 4.036 4.036 4.453 -0.417 RESID 89 (S): C 174.880 174.880 174.327 0.553 RESID 89 (S): CA 59.957 59.957 57.780 2.177 RESID 89 (S): CB 63.956 63.956 63.563 0.393 RESID 89 (S): H 7.951 7.951 7.895 0.056 RESID 90 (R): N 121.967 121.967 123.923 -1.956 RESID 90 (R): HA 4.705 4.705 4.375 0.330 RESID 90 (R): C 175.626 175.626 176.017 -0.391 RESID 90 (R): CA 53.937 53.937 55.232 -1.295 RESID 90 (R): CB 29.589 29.589 27.941 1.648 RESID 90 (R): H 7.913 7.913 7.597 0.316 RESID 91 (S): N 117.139 117.139 116.801 0.338 RESID 91 (S): C 173.346 173.346 174.189 -0.843 RESID 91 (S): CA 57.077 57.077 60.642 -3.565 RESID 91 (S): CB 63.455 63.455 62.774 0.681 RESID 91 (S): H 7.731 7.731 8.617 -0.886 RESID 92 (P): HA 4.423 4.423 4.697 -0.274 RESID 92 (P): CA 63.392 63.392 63.198 0.194 RESID 92 (P): CB 31.895 31.895 31.737 0.158 N HA C CA CB H RESID 16 (R): -4.400 0.066 ----- 0.960 0.596 -0.537 RESID 17 (H): -1.369 0.143 ----- 0.199 0.911 -0.159 RESID 18 (A): 0.568 0.036 1.854 0.044 0.440 0.603 RESID 19 (A): 3.236 -0.213 ----- 1.177 -0.671 0.495 RESID 20 (D): -1.120 0.224 ----- -0.402 -1.159 0.393 RESID 21 (Y): -0.195 -0.224 -1.584 0.097 0.069 0.653 RESID 22 (Q): -0.145 -0.092 -0.188 -0.237 -0.820 0.214 RESID 23 (Q): 0.251 -0.274 -1.720 0.852 0.419 0.207 RESID 24 (L): -0.115 0.136 ----- 0.562 -0.065 -0.607 RESID 25 (R): -1.775 -0.174 -0.916 0.881 0.006 0.200 RESID 26 (E): -1.651 -0.093 ----- 0.254 -0.016 -0.350 RESID 27 (R): 0.891 -0.042 0.413 0.855 -0.104 0.755 RESID 28 (L): 0.566 -0.170 -0.114 0.521 0.831 0.837 RESID 29 (I): -0.797 -0.287 0.752 2.066 0.456 0.392 RESID 30 (Q): -0.682 0.085 1.778 0.134 0.433 -0.543 RESID 31 (E): 2.823 -0.224 0.368 1.672 0.153 1.007 RESID 32 (L): -2.525 0.073 -1.108 -1.087 -1.167 -0.147 RESID 33 (N): -0.681 0.009 0.215 0.213 -0.549 0.023 RESID 34 (L): 0.231 -0.010 1.447 -0.470 0.316 0.082 RESID 35 (T): -1.435 0.148 ----- -0.149 -0.057 -0.110 RESID 36 (P): ----- -0.093 ----- 0.360 -0.081 ----- RESID 37 (Q): -2.368 -0.334 ----- 1.459 -0.882 -0.298 RESID 38 (Q): -2.522 -0.170 0.346 0.971 2.396 -0.284 RESID 39 (L): 7.958 -0.349 ----- 1.936 -2.859 0.070 RESID 40 (H): 4.371 0.048 ----- -0.888 3.482 -0.438 RESID 42 (E): -3.706 0.153 ----- -0.880 -0.133 0.150 RESID 43 (S): 2.234 -0.345 ----- 2.169 -1.780 -0.316 RESID 44 (N): 3.617 -0.421 -0.300 0.213 -0.525 0.151 RESID 45 (L): 1.995 -0.402 ----- -0.040 0.417 0.234 RESID 46 (I): 3.442 -0.071 3.673 2.963 -0.295 -0.274 RESID 47 (Q): 4.835 -0.386 2.243 1.873 -1.992 0.373 RESID 48 (A): -3.856 -0.118 0.117 2.945 -2.129 0.309 RESID 49 (G): -4.827 ----- 0.341 0.104 ----- -0.971 RESID 50 (L): -3.450 -0.530 -0.941 1.603 -4.279 0.850 RESID 54 (R): -0.495 0.268 2.060 1.170 0.315 -0.437 RESID 55 (L): 1.026 -0.048 ----- 1.037 -0.050 1.062 RESID 56 (M): 2.104 0.093 ----- 1.702 -0.316 -0.019 RESID 57 (R): -0.165 0.327 ----- -0.104 -0.271 0.167 RESID 58 (W): 2.867 0.342 ----- 2.410 -0.966 1.370 RESID 59 (L): 2.871 0.275 ----- 0.794 -0.081 1.150 RESID 60 (H): 0.018 0.085 ----- 0.397 -0.268 0.208 RESID 61 (W): 2.150 -0.297 ----- 1.870 -0.827 0.845 RESID 62 (F): 3.241 -0.687 ----- 4.509 0.990 1.962 RESID 63 (R): -3.303 0.164 2.900 0.860 0.018 0.585 RESID 64 (K): 2.942 -0.000 0.815 0.277 -0.344 1.017 RESID 65 (N): 0.875 -0.010 -0.609 1.150 0.351 -0.393 RESID 66 (G): -1.298 ----- ----- 0.377 ----- 0.024 RESID 67 (Y): 0.495 -0.157 ----- 1.331 -1.451 0.803 RESID 68 (R): 0.774 -0.324 -0.278 -0.929 -1.486 -0.396 RESID 69 (L): -2.379 -0.234 -0.606 -0.240 -2.094 -1.073 RESID 70 (T): -7.933 0.151 ----- -1.080 1.996 -0.810 RESID 71 (L): 0.847 -0.426 -0.108 1.819 1.090 0.173 RESID 72 (R): -4.753 -0.490 0.865 -0.146 0.022 -0.177 RESID 73 (E): -1.447 -0.232 ----- -0.044 1.334 -1.104 RESID 74 (L): -2.562 -0.337 -0.379 -0.138 0.551 -0.448 RESID 75 (Y): -3.343 -0.339 -0.812 -0.613 1.140 0.473 RESID 76 (A): -2.035 -0.312 0.538 0.490 -1.244 -0.225 RESID 77 (A): -2.957 ----- -0.795 0.074 -0.527 -1.307 RESID 78 (P): ----- 0.088 ----- -1.455 -3.568 ----- RESID 79 (T): 0.039 -0.211 -1.753 -1.271 -0.427 0.370 RESID 80 (L): -0.192 -0.295 ----- 0.461 0.099 0.529 RESID 81 (A): -2.779 0.221 1.930 -0.237 0.315 0.751 RESID 82 (A): 1.808 -0.033 2.139 0.720 0.166 0.370 RESID 83 (W): 4.144 0.194 0.277 0.742 -0.180 0.627 RESID 84 (N): 0.034 0.286 0.545 0.897 0.996 1.046 RESID 85 (Q): -2.873 -0.065 1.177 0.413 -0.456 0.029 RESID 86 (L): 1.766 -0.002 0.911 0.795 0.258 0.235 RESID 87 (M): 0.803 0.063 0.030 1.222 1.673 0.818 RESID 88 (L): 4.532 -0.210 1.115 0.977 0.630 -0.157 RESID 89 (S): -0.417 -0.417 0.553 2.177 0.393 0.056 RESID 90 (R): -1.956 0.330 -0.391 -1.295 1.648 0.316 RESID 91 (S): 0.338 ----- -0.843 -3.565 0.681 -0.886 RESID 92 (P): ----- -0.274 ----- 0.194 0.158 ----- DATA CS_STAT_INFO N RMS: 2.716 ppm Count: 71 Average Difference: 0.103 +/- 2.734 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 74 Average Difference: 0.074 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 1.250 ppm Count: 45 Average Difference: -0.342 +/- 1.215 ppm DATA CS_STAT_INFO CA RMS: 1.305 ppm Count: 74 Average Difference: -0.564 +/- 1.185 ppm DATA CS_STAT_INFO CB RMS: 1.222 ppm Count: 72 Average Difference: 0.118 +/- 1.225 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 71 Average Difference: -0.149 +/- 0.619 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.829 119.829 120.520 -0.691 RESID 15 (N): HA 4.728 4.728 4.958 -0.230 RESID 15 (N): C 175.877 175.877 175.833 0.044 RESID 15 (N): CA 53.570 53.570 52.070 1.500 RESID 15 (N): CB 38.660 38.660 40.578 -1.918 RESID 15 (N): H 8.415 8.415 8.389 0.026 RESID 16 (R): N 122.040 122.040 124.321 -2.281 RESID 16 (R): HA 4.218 4.218 4.166 0.052 RESID 16 (R): CA 57.723 57.723 57.431 0.292 RESID 16 (R): CB 30.262 30.262 29.234 1.028 RESID 16 (R): H 8.338 8.338 8.997 -0.659 RESID 17 (H): N 118.569 118.569 120.903 -2.334 RESID 17 (H): HA 4.575 4.575 4.447 0.128 RESID 17 (H): CA 58.376 58.376 58.587 -0.211 RESID 17 (H): CB 30.352 30.352 29.962 0.390 RESID 17 (H): H 8.390 8.390 8.314 0.076 RESID 18 (A): N 122.055 122.055 122.516 -0.461 RESID 18 (A): HA 4.188 4.188 4.233 -0.045 RESID 18 (A): C 179.956 179.956 178.679 1.277 RESID 18 (A): CA 54.286 54.286 54.536 -0.250 RESID 18 (A): CB 18.815 18.815 18.033 0.782 RESID 18 (A): H 8.427 8.427 8.018 0.409 RESID 19 (A): N 122.616 122.616 121.388 1.228 RESID 19 (A): HA 4.276 4.276 4.055 0.221 RESID 19 (A): CA 55.050 55.050 54.685 0.365 RESID 19 (A): CB 18.336 18.336 18.345 -0.009 RESID 19 (A): H 8.397 8.397 7.683 0.714 RESID 20 (D): N 118.761 118.761 118.382 0.379 RESID 20 (D): HA 4.832 4.832 4.467 0.365 RESID 20 (D): CA 56.649 56.649 56.716 -0.067 RESID 20 (D): CB 40.145 40.145 39.981 0.164 RESID 20 (D): H 8.305 8.305 8.642 -0.337 RESID 21 (Y): N 120.921 120.921 121.442 -0.521 RESID 21 (Y): HA 4.055 4.055 4.167 -0.112 RESID 21 (Y): C 176.215 176.215 177.225 -1.010 RESID 21 (Y): CA 61.890 61.890 62.013 -0.123 RESID 21 (Y): CB 38.556 38.556 38.615 -0.059 RESID 21 (Y): H 8.662 8.662 8.321 0.341 RESID 22 (Q): N 117.709 117.709 118.088 -0.379 RESID 22 (Q): HA 3.830 3.830 3.904 -0.074 RESID 22 (Q): C 178.263 178.263 178.301 -0.038 RESID 22 (Q): CA 59.121 59.121 58.794 0.327 RESID 22 (Q): CB 27.518 27.518 27.898 -0.380 RESID 22 (Q): H 8.230 8.230 7.811 0.419 RESID 23 (Q): N 118.536 118.536 118.998 -0.462 RESID 23 (Q): HA 4.098 4.098 4.052 0.046 RESID 23 (Q): C 177.480 177.480 178.653 -1.173 RESID 23 (Q): CA 59.071 59.071 58.541 0.530 RESID 23 (Q): CB 28.888 28.888 28.551 0.337 RESID 23 (Q): H 7.998 7.998 7.609 0.389 RESID 24 (L): N 121.913 121.913 121.003 0.910 RESID 24 (L): HA 3.439 3.439 3.257 0.182 RESID 24 (L): CA 58.095 58.095 57.576 0.519 RESID 24 (L): CB 41.718 41.718 41.622 0.096 RESID 24 (L): H 8.015 8.015 8.510 -0.495 RESID 25 (R): N 116.667 116.667 118.246 -1.579 RESID 25 (R): HA 3.397 3.397 3.639 -0.242 RESID 25 (R): C 177.480 177.480 178.808 -1.328 RESID 25 (R): CA 60.240 60.240 59.803 0.437 RESID 25 (R): CB 29.861 29.861 29.929 -0.068 RESID 25 (R): H 7.973 7.973 7.935 0.038 RESID 26 (E): N 115.926 115.926 118.575 -2.649 RESID 26 (E): HA 3.830 3.830 3.891 -0.061 RESID 26 (E): CA 59.525 59.525 59.416 0.109 RESID 26 (E): CB 29.410 29.410 29.303 0.107 RESID 26 (E): H 8.145 8.145 8.058 0.087 RESID 27 (R): N 118.785 118.785 118.635 0.150 RESID 27 (R): HA 4.141 4.141 4.273 -0.132 RESID 27 (R): C 179.270 179.270 178.975 0.295 RESID 27 (R): CA 59.030 59.030 58.488 0.542 RESID 27 (R): CB 30.091 30.091 29.770 0.321 RESID 27 (R): H 8.265 8.265 7.988 0.277 RESID 28 (L): N 122.113 122.113 120.789 1.324 RESID 28 (L): HA 4.101 4.101 4.273 -0.172 RESID 28 (L): C 178.766 178.766 178.855 -0.089 RESID 28 (L): CA 58.589 58.589 57.144 1.445 RESID 28 (L): CB 42.536 42.536 42.017 0.519 RESID 28 (L): H 8.384 8.384 7.598 0.786 RESID 29 (I): N 117.570 117.570 119.165 -1.595 RESID 29 (I): HA 3.340 3.340 3.668 -0.328 RESID 29 (I): C 177.984 177.984 178.389 -0.405 RESID 29 (I): CA 66.197 66.197 63.100 3.097 RESID 29 (I): CB 37.796 37.796 36.040 1.756 RESID 29 (I): H 7.905 7.905 7.843 0.062 RESID 30 (Q): N 116.386 116.386 118.604 -2.218 RESID 30 (Q): HA 4.161 4.161 4.029 0.132 RESID 30 (Q): C 179.376 179.376 177.476 1.900 RESID 30 (Q): CA 58.432 58.432 58.710 -0.278 RESID 30 (Q): CB 28.722 28.722 28.463 0.259 RESID 30 (Q): H 7.282 7.282 7.561 -0.279 RESID 31 (E): N 120.289 120.289 116.784 3.505 RESID 31 (E): HA 4.030 4.030 4.188 -0.158 RESID 31 (E): C 178.395 178.395 177.818 0.577 RESID 31 (E): CA 59.393 59.393 57.769 1.624 RESID 31 (E): CB 30.477 30.477 29.924 0.553 RESID 31 (E): H 8.811 8.811 7.724 1.087 RESID 32 (L): N 115.140 115.140 117.882 -2.742 RESID 32 (L): HA 4.382 4.382 4.270 0.112 RESID 32 (L): C 176.138 176.138 177.061 -0.923 RESID 32 (L): CA 54.115 54.115 55.116 -1.001 RESID 32 (L): CB 41.350 41.350 42.500 -1.150 RESID 32 (L): H 8.104 8.104 7.909 0.195 RESID 33 (N): N 116.740 116.740 118.374 -1.634 RESID 33 (N): HA 4.451 4.451 4.456 -0.005 RESID 33 (N): C 174.288 174.288 174.247 0.041 RESID 33 (N): CA 53.952 53.952 53.956 -0.004 RESID 33 (N): CB 36.926 36.926 37.615 -0.689 RESID 33 (N): H 7.790 7.790 7.920 -0.130 RESID 34 (L): N 117.167 117.167 116.528 0.639 RESID 34 (L): HA 4.807 4.807 4.733 0.074 RESID 34 (L): C 176.540 176.540 175.046 1.494 RESID 34 (L): CA 53.113 53.113 53.437 -0.324 RESID 34 (L): CB 44.723 44.723 44.818 -0.095 RESID 34 (L): H 7.743 7.743 7.512 0.231 RESID 35 (T): N 110.801 110.801 113.698 -2.897 RESID 35 (T): HA 4.806 4.806 4.707 0.099 RESID 35 (T): CA 59.532 59.532 59.250 0.282 RESID 35 (T): CB 68.634 68.634 68.799 -0.165 RESID 35 (T): H 7.991 7.991 7.909 0.082 RESID 36 (P): HA 4.077 4.077 4.069 0.008 RESID 36 (P): CA 65.653 65.653 65.710 -0.057 RESID 36 (P): CB 31.762 31.762 31.939 -0.177 RESID 37 (Q): N 112.861 112.861 112.772 0.089 RESID 37 (Q): HA 4.097 4.097 4.502 -0.405 RESID 37 (Q): CA 57.896 57.896 56.034 1.862 RESID 37 (Q): CB 27.971 27.971 28.351 -0.380 RESID 37 (Q): H 7.998 7.998 8.149 -0.151 RESID 38 (Q): N 116.463 116.463 117.292 -0.829 RESID 38 (Q): HA 4.184 4.184 4.032 0.152 RESID 38 (Q): C 175.595 175.595 176.048 -0.453 RESID 38 (Q): CA 56.420 56.420 56.547 -0.127 RESID 38 (Q): CB 31.149 31.149 29.149 2.000 RESID 38 (Q): H 7.654 7.654 8.116 -0.462 RESID 39 (L): N 120.715 120.715 119.269 1.446 RESID 39 (L): HA 4.379 4.379 4.422 -0.043 RESID 39 (L): CA 53.979 53.979 53.924 0.055 RESID 39 (L): CB 41.823 41.823 43.143 -1.320 RESID 39 (L): H 7.268 7.268 7.054 0.214 RESID 40 (H): N 124.732 124.732 126.026 -1.294 RESID 40 (H): HA 4.830 4.830 4.649 0.181 RESID 40 (H): CA 54.768 54.768 57.153 -2.385 RESID 40 (H): CB 31.330 31.330 29.526 1.804 RESID 40 (H): H 8.170 8.170 8.874 -0.704 RESID 42 (E): N 113.740 113.740 118.317 -4.577 RESID 42 (E): HA 4.543 4.543 4.261 0.282 RESID 42 (E): CA 55.317 55.317 56.752 -1.435 RESID 42 (E): CB 29.196 29.196 29.288 -0.092 RESID 42 (E): H 8.805 8.805 8.738 0.067 RESID 43 (S): N 118.020 118.020 116.353 1.667 RESID 43 (S): HA 4.088 4.088 4.581 -0.493 RESID 43 (S): CA 60.206 60.206 57.427 2.779 RESID 43 (S): CB 62.807 62.807 64.631 -1.824 RESID 43 (S): H 7.472 7.472 7.945 -0.473 RESID 44 (N): N 123.274 123.274 119.539 3.735 RESID 44 (N): HA 4.394 4.394 4.857 -0.463 RESID 44 (N): C 176.885 176.885 177.506 -0.621 RESID 44 (N): CA 54.003 54.003 54.395 -0.392 RESID 44 (N): CB 38.449 38.449 38.337 0.112 RESID 44 (N): H 8.800 8.800 8.582 0.218 RESID 45 (L): N 128.761 128.761 125.314 3.447 RESID 45 (L): HA 3.745 3.745 4.131 -0.386 RESID 45 (L): CA 57.144 57.144 57.115 0.029 RESID 45 (L): CB 42.295 42.295 41.655 0.640 RESID 45 (L): H 9.382 9.382 8.792 0.590 RESID 46 (I): N 119.381 119.381 115.622 3.759 RESID 46 (I): HA 4.263 4.263 4.071 0.192 RESID 46 (I): C 180.905 180.905 177.181 3.724 RESID 46 (I): CA 63.686 63.686 61.154 2.532 RESID 46 (I): CB 36.706 36.706 36.203 0.503 RESID 46 (I): H 7.672 7.672 8.169 -0.497 RESID 47 (Q): N 121.800 121.800 116.954 4.846 RESID 47 (Q): HA 4.003 4.003 4.355 -0.352 RESID 47 (Q): C 177.706 177.706 175.649 2.057 RESID 47 (Q): CA 58.241 58.241 56.187 2.054 RESID 47 (Q): CB 28.030 28.030 29.233 -1.203 RESID 47 (Q): H 8.157 8.157 7.683 0.474 RESID 48 (A): N 117.705 117.705 121.971 -4.266 RESID 48 (A): HA 4.267 4.267 4.721 -0.454 RESID 48 (A): C 176.646 176.646 176.785 -0.139 RESID 48 (A): CA 52.724 52.724 50.726 1.998 RESID 48 (A): CB 18.615 18.615 20.837 -2.222 RESID 48 (A): H 7.441 7.441 7.475 -0.034 RESID 49 (G): N 102.970 102.970 106.976 -4.006 RESID 49 (G): C 174.493 174.493 173.575 0.918 RESID 49 (G): CA 44.972 44.972 45.538 -0.566 RESID 49 (G): H 7.459 7.459 8.397 -0.938 RESID 50 (L): N 123.062 123.062 126.497 -3.435 RESID 50 (L): HA 4.251 4.251 4.830 -0.579 RESID 50 (L): C 173.497 173.497 175.009 -1.512 RESID 50 (L): CA 56.214 56.214 54.411 1.802 RESID 50 (L): CB 41.778 41.778 44.303 -2.525 RESID 50 (L): H 8.543 8.543 7.782 0.761 RESID 54 (R): N 121.206 121.206 120.147 1.059 RESID 54 (R): HA 4.091 4.091 3.809 0.282 RESID 54 (R): C 179.604 179.604 177.924 1.680 RESID 54 (R): CA 59.590 59.590 56.957 2.633 RESID 54 (R): CB 30.619 30.619 30.778 -0.159 RESID 54 (R): H 8.456 8.456 7.815 0.641 RESID 55 (L): N 121.118 121.118 120.639 0.479 RESID 55 (L): HA 4.390 4.390 4.165 0.225 RESID 55 (L): CA 59.006 59.006 58.564 0.442 RESID 55 (L): CB 41.668 41.668 41.862 -0.194 RESID 55 (L): H 9.057 9.057 8.536 0.521 RESID 56 (M): N 118.071 118.071 115.302 2.769 RESID 56 (M): HA 4.282 4.282 4.209 0.073 RESID 56 (M): CA 58.015 58.015 57.675 0.341 RESID 56 (M): CB 31.403 31.403 31.779 -0.376 RESID 56 (M): H 7.954 7.954 7.998 -0.044 RESID 57 (R): N 119.697 119.697 120.791 -1.094 RESID 57 (R): HA 4.098 4.098 3.819 0.279 RESID 57 (R): CA 59.793 59.793 59.707 0.086 RESID 57 (R): CB 29.477 29.477 29.601 -0.124 RESID 57 (R): H 7.616 7.616 7.579 0.037 RESID 58 (W): N 121.853 121.853 119.713 2.140 RESID 58 (W): HA 4.469 4.469 3.921 0.548 RESID 58 (W): CA 61.003 61.003 58.871 2.132 RESID 58 (W): CB 28.280 28.280 29.309 -1.029 RESID 58 (W): H 8.228 8.228 7.687 0.541 RESID 59 (L): N 121.724 121.724 116.675 5.049 RESID 59 (L): HA 4.263 4.263 3.886 0.377 RESID 59 (L): CA 58.987 58.987 57.405 1.582 RESID 59 (L): CB 40.871 40.871 40.716 0.155 RESID 59 (L): H 8.654 8.654 7.678 0.976 RESID 60 (H): N 117.030 117.030 118.939 -1.909 RESID 60 (H): HA 4.377 4.377 4.367 0.010 RESID 60 (H): CA 59.804 59.804 60.181 -0.377 RESID 60 (H): CB 29.929 29.929 30.444 -0.515 RESID 60 (H): H 7.916 7.916 7.637 0.279 RESID 61 (W): N 123.142 123.142 122.975 0.167 RESID 61 (W): HA 4.013 4.013 4.379 -0.366 RESID 61 (W): CA 62.607 62.607 61.269 1.338 RESID 61 (W): CB 28.767 28.767 29.673 -0.906 RESID 61 (W): H 8.120 8.120 8.087 0.033 RESID 62 (F): N 120.033 120.033 116.298 3.735 RESID 62 (F): HA 4.195 4.195 4.006 0.189 RESID 62 (F): CA 63.686 63.686 57.943 5.743 RESID 62 (F): CB 38.673 38.673 36.585 2.088 RESID 62 (F): H 9.446 9.446 7.675 1.771 RESID 63 (R): N 118.582 118.582 121.985 -3.403 RESID 63 (R): HA 4.254 4.254 4.315 -0.061 RESID 63 (R): C 181.343 181.343 178.740 2.603 RESID 63 (R): CA 59.341 59.341 58.833 0.508 RESID 63 (R): CB 29.657 29.657 29.636 0.021 RESID 63 (R): H 8.681 8.681 8.204 0.477 RESID 64 (K): N 122.757 122.757 117.846 4.911 RESID 64 (K): HA 4.029 4.029 4.081 -0.052 RESID 64 (K): C 177.573 177.573 177.896 -0.323 RESID 64 (K): CA 58.695 58.695 58.371 0.324 RESID 64 (K): CB 31.428 31.428 31.995 -0.567 RESID 64 (K): H 8.676 8.676 7.669 1.007 RESID 65 (N): N 115.716 115.716 115.390 0.326 RESID 65 (N): HA 4.538 4.538 4.630 -0.092 RESID 65 (N): C 173.440 173.440 175.090 -1.650 RESID 65 (N): CA 53.719 53.719 52.875 0.844 RESID 65 (N): CB 39.000 39.000 39.179 -0.179 RESID 65 (N): H 7.234 7.234 7.999 -0.765 RESID 66 (G): N 105.195 105.195 105.266 -0.071 RESID 66 (G): CA 45.537 45.537 44.874 0.663 RESID 66 (G): H 7.596 7.596 7.573 0.023 RESID 67 (Y): N 119.719 119.719 121.343 -1.624 RESID 67 (Y): HA 4.554 4.554 4.339 0.215 RESID 67 (Y): CA 57.807 57.807 59.094 -1.287 RESID 67 (Y): CB 38.500 38.500 37.922 0.578 RESID 67 (Y): H 8.237 8.237 7.780 0.457 RESID 68 (R): N 125.606 125.606 126.852 -1.246 RESID 68 (R): HA 4.389 4.389 4.507 -0.118 RESID 68 (R): C 174.559 174.559 174.936 -0.377 RESID 68 (R): CA 55.676 55.676 55.739 -0.063 RESID 68 (R): CB 28.482 28.482 29.101 -0.619 RESID 68 (R): H 8.530 8.530 8.635 -0.105 RESID 69 (L): N 122.142 122.142 124.471 -2.329 RESID 69 (L): HA 4.713 4.713 4.721 -0.008 RESID 69 (L): C 175.706 175.706 176.684 -0.978 RESID 69 (L): CA 53.341 53.341 53.609 -0.268 RESID 69 (L): CB 44.311 44.311 44.737 -0.426 RESID 69 (L): H 7.407 7.407 7.830 -0.423 RESID 70 (T): N 109.735 109.735 117.348 -7.613 RESID 70 (T): HA 4.722 4.722 4.485 0.237 RESID 70 (T): CA 59.424 59.424 60.837 -1.413 RESID 70 (T): CB 72.076 72.076 70.320 1.756 RESID 70 (T): H 8.152 8.152 8.494 -0.342 RESID 71 (L): N 122.488 122.488 122.791 -0.303 RESID 71 (L): HA 3.876 3.876 4.275 -0.399 RESID 71 (L): C 178.622 178.622 178.700 -0.078 RESID 71 (L): CA 58.343 58.343 56.885 1.458 RESID 71 (L): CB 41.866 41.866 41.107 0.759 RESID 71 (L): H 8.820 8.820 8.581 0.239 RESID 72 (R): N 115.907 115.907 120.400 -4.493 RESID 72 (R): HA 3.779 3.779 4.206 -0.427 RESID 72 (R): C 178.980 178.980 178.120 0.860 RESID 72 (R): CA 59.258 59.258 59.631 -0.373 RESID 72 (R): CB 29.615 29.615 30.008 -0.393 RESID 72 (R): H 8.268 8.268 8.398 -0.130 RESID 73 (E): N 117.413 117.413 118.859 -1.446 RESID 73 (E): HA 3.929 3.929 4.076 -0.147 RESID 73 (E): CA 59.103 59.103 59.543 -0.440 RESID 73 (E): CB 29.750 29.750 28.659 1.091 RESID 73 (E): H 7.438 7.438 8.100 -0.662 RESID 74 (L): N 117.442 117.442 117.829 -0.387 RESID 74 (L): HA 3.906 3.906 4.233 -0.327 RESID 74 (L): C 179.405 179.405 179.372 0.033 RESID 74 (L): CA 57.395 57.395 57.472 -0.077 RESID 74 (L): CB 41.861 41.861 41.554 0.307 RESID 74 (L): H 7.358 7.358 7.826 -0.468 RESID 75 (Y): N 115.237 115.237 118.935 -3.698 RESID 75 (Y): HA 4.036 4.036 4.474 -0.438 RESID 75 (Y): C 176.882 176.882 176.933 -0.051 RESID 75 (Y): CA 60.229 60.229 60.457 -0.228 RESID 75 (Y): CB 39.484 39.484 38.089 1.395 RESID 75 (Y): H 8.088 8.088 7.375 0.713 RESID 76 (A): N 118.861 118.861 121.371 -2.510 RESID 76 (A): HA 3.948 3.948 4.308 -0.360 RESID 76 (A): C 178.170 178.170 177.389 0.781 RESID 76 (A): CA 54.270 54.270 53.655 0.615 RESID 76 (A): CB 18.494 18.494 19.515 -1.021 RESID 76 (A): H 7.793 7.793 8.288 -0.495 RESID 77 (A): N 116.989 116.989 120.715 -3.726 RESID 77 (A): C 173.807 173.807 174.652 -0.845 RESID 77 (A): CA 49.652 49.652 49.391 0.261 RESID 77 (A): CB 19.173 19.173 19.573 -0.400 RESID 77 (A): H 6.639 6.639 7.852 -1.213 RESID 78 (P): HA 5.017 5.017 5.234 -0.217 RESID 78 (P): CA 61.518 61.518 62.392 -0.874 RESID 78 (P): CB 26.471 26.471 30.560 -4.089 RESID 79 (T): N 111.926 111.926 113.097 -1.171 RESID 79 (T): HA 4.384 4.384 4.495 -0.111 RESID 79 (T): C 172.978 172.978 174.687 -1.709 RESID 79 (T): CA 58.065 58.065 60.202 -2.137 RESID 79 (T): CB 72.268 72.268 72.319 -0.051 RESID 79 (T): H 7.665 7.665 7.464 0.201 RESID 80 (L): N 123.225 123.225 124.257 -1.032 RESID 80 (L): HA 3.742 3.742 3.840 -0.098 RESID 80 (L): CA 58.162 58.162 57.875 0.287 RESID 80 (L): CB 41.569 41.569 41.341 0.228 RESID 80 (L): H 9.616 9.616 8.391 1.225 RESID 81 (A): N 119.691 119.691 121.921 -2.230 RESID 81 (A): HA 4.145 4.145 3.977 0.168 RESID 81 (A): C 181.058 181.058 178.776 2.282 RESID 81 (A): CA 54.950 54.950 55.009 -0.059 RESID 81 (A): CB 18.381 18.381 18.222 0.159 RESID 81 (A): H 8.820 8.820 8.120 0.700 RESID 82 (A): N 122.226 122.226 120.115 2.111 RESID 82 (A): HA 4.220 4.220 4.293 -0.073 RESID 82 (A): C 181.840 181.840 180.258 1.582 RESID 82 (A): CA 54.843 54.843 54.212 0.631 RESID 82 (A): CB 19.041 19.041 18.811 0.230 RESID 82 (A): H 8.251 8.251 7.548 0.703 RESID 83 (W): N 123.378 123.378 119.913 3.465 RESID 83 (W): HA 4.535 4.535 4.384 0.151 RESID 83 (W): C 178.554 178.554 178.408 0.146 RESID 83 (W): CA 59.569 59.569 59.306 0.263 RESID 83 (W): CB 28.215 28.215 28.287 -0.072 RESID 83 (W): H 9.365 9.365 8.676 0.689 RESID 84 (N): N 118.259 118.259 117.947 0.312 RESID 84 (N): HA 4.617 4.617 4.117 0.500 RESID 84 (N): C 177.349 177.349 177.073 0.276 RESID 84 (N): CA 57.110 57.110 56.103 1.007 RESID 84 (N): CB 39.230 39.230 38.054 1.176 RESID 84 (N): H 9.144 9.144 8.628 0.516 RESID 85 (Q): N 116.239 116.239 118.216 -1.977 RESID 85 (Q): HA 4.005 4.005 4.123 -0.118 RESID 85 (Q): C 179.442 179.442 177.759 1.683 RESID 85 (Q): CA 58.775 58.775 57.800 0.975 RESID 85 (Q): CB 27.824 27.824 28.610 -0.786 RESID 85 (Q): H 7.498 7.498 7.675 -0.177 RESID 86 (L): N 121.605 121.605 118.033 3.572 RESID 86 (L): HA 4.040 4.040 4.226 -0.186 RESID 86 (L): C 179.299 179.299 178.508 0.791 RESID 86 (L): CA 57.983 57.983 56.482 1.501 RESID 86 (L): CB 41.896 41.896 42.212 -0.316 RESID 86 (L): H 8.166 8.166 8.037 0.129 RESID 87 (M): N 117.886 117.886 117.111 0.775 RESID 87 (M): HA 3.750 3.750 4.620 -0.870 RESID 87 (M): C 177.891 177.891 178.907 -1.016 RESID 87 (M): CA 59.509 59.509 56.177 3.332 RESID 87 (M): CB 34.881 34.881 31.287 3.594 RESID 87 (M): H 8.212 8.212 7.876 0.336 RESID 88 (L): N 117.541 117.541 119.924 -2.383 RESID 88 (L): HA 4.059 4.059 4.044 0.015 RESID 88 (L): C 179.033 179.033 179.008 0.025 RESID 88 (L): CA 57.182 57.182 58.133 -0.951 RESID 88 (L): CB 42.400 42.400 42.097 0.303 RESID 88 (L): H 7.893 7.893 7.572 0.321 RESID 89 (S): N 113.194 113.194 111.043 2.151 RESID 89 (S): HA 4.036 4.036 4.415 -0.379 RESID 89 (S): C 174.880 174.880 173.731 1.149 RESID 89 (S): CA 59.957 59.957 58.577 1.380 RESID 89 (S): CB 63.956 63.956 64.951 -0.995 RESID 89 (S): H 7.951 7.951 8.051 -0.100 RESID 90 (R): N 121.967 121.967 118.354 3.613 RESID 90 (R): HA 4.705 4.705 3.842 0.863 RESID 90 (R): C 175.626 175.626 174.934 0.692 RESID 90 (R): CA 53.937 53.937 56.775 -2.837 RESID 90 (R): CB 29.589 29.589 27.091 2.498 RESID 90 (R): H 7.913 7.913 7.562 0.351 RESID 91 (S): N 117.139 117.139 113.273 3.866 RESID 91 (S): C 173.346 173.346 173.299 0.047 RESID 91 (S): CA 57.077 57.077 60.495 -3.417 RESID 91 (S): CB 63.455 63.455 60.687 2.768 RESID 91 (S): H 7.731 7.731 8.580 -0.849 RESID 92 (P): HA 4.423 4.423 4.350 0.073 RESID 92 (P): CA 63.392 63.392 64.693 -1.301 RESID 92 (P): CB 31.895 31.895 31.919 -0.024 N HA C CA CB H RESID 16 (R): -2.281 0.052 ----- 0.292 1.028 -0.659 RESID 17 (H): -2.334 0.128 ----- -0.211 0.390 0.076 RESID 18 (A): -0.461 -0.045 1.277 -0.250 0.782 0.409 RESID 19 (A): 1.228 0.221 ----- 0.365 -0.009 0.714 RESID 20 (D): 0.379 0.365 ----- -0.067 0.164 -0.337 RESID 21 (Y): -0.521 -0.112 -1.010 -0.123 -0.059 0.341 RESID 22 (Q): -0.379 -0.074 -0.038 0.327 -0.380 0.419 RESID 23 (Q): -0.462 0.046 -1.173 0.530 0.337 0.389 RESID 24 (L): 0.910 0.182 ----- 0.519 0.096 -0.495 RESID 25 (R): -1.579 -0.242 -1.328 0.437 -0.068 0.038 RESID 26 (E): -2.649 -0.061 ----- 0.109 0.107 0.087 RESID 27 (R): 0.150 -0.132 0.295 0.542 0.321 0.277 RESID 28 (L): 1.324 -0.172 -0.089 1.445 0.519 0.786 RESID 29 (I): -1.595 -0.328 -0.405 3.097 1.756 0.062 RESID 30 (Q): -2.218 0.132 1.900 -0.278 0.259 -0.279 RESID 31 (E): 3.505 -0.158 0.577 1.624 0.553 1.087 RESID 32 (L): -2.742 0.112 -0.923 -1.001 -1.150 0.195 RESID 33 (N): -1.634 -0.005 0.041 -0.004 -0.689 -0.130 RESID 34 (L): 0.639 0.074 1.494 -0.324 -0.095 0.231 RESID 35 (T): -2.897 0.099 ----- 0.282 -0.165 0.082 RESID 36 (P): ----- 0.008 ----- -0.057 -0.177 ----- RESID 37 (Q): 0.089 -0.405 ----- 1.862 -0.380 -0.151 RESID 38 (Q): -0.829 0.152 -0.453 -0.127 2.000 -0.462 RESID 39 (L): 1.446 -0.043 ----- 0.055 -1.320 0.214 RESID 40 (H): -1.294 0.181 ----- -2.385 1.804 -0.704 RESID 42 (E): -4.577 0.282 ----- -1.435 -0.092 0.067 RESID 43 (S): 1.667 -0.493 ----- 2.779 -1.824 -0.473 RESID 44 (N): 3.735 -0.463 -0.621 -0.392 0.112 0.218 RESID 45 (L): 3.447 -0.386 ----- 0.029 0.640 0.590 RESID 46 (I): 3.759 0.192 3.724 2.532 0.503 -0.497 RESID 47 (Q): 4.846 -0.352 2.057 2.054 -1.203 0.474 RESID 48 (A): -4.266 -0.454 -0.139 1.998 -2.222 -0.034 RESID 49 (G): -4.006 ----- 0.918 -0.566 ----- -0.938 RESID 50 (L): -3.435 -0.579 -1.512 1.802 -2.525 0.761 RESID 54 (R): 1.059 0.282 1.680 2.633 -0.159 0.641 RESID 55 (L): 0.479 0.225 ----- 0.442 -0.194 0.521 RESID 56 (M): 2.769 0.073 ----- 0.341 -0.376 -0.044 RESID 57 (R): -1.094 0.279 ----- 0.086 -0.124 0.037 RESID 58 (W): 2.140 0.548 ----- 2.132 -1.029 0.541 RESID 59 (L): 5.049 0.377 ----- 1.582 0.155 0.976 RESID 60 (H): -1.909 0.010 ----- -0.377 -0.515 0.279 RESID 61 (W): 0.167 -0.366 ----- 1.338 -0.906 0.033 RESID 62 (F): 3.735 0.189 ----- 5.743 2.088 1.771 RESID 63 (R): -3.403 -0.061 2.603 0.508 0.021 0.477 RESID 64 (K): 4.911 -0.052 -0.323 0.324 -0.567 1.007 RESID 65 (N): 0.326 -0.092 -1.650 0.844 -0.179 -0.765 RESID 66 (G): -0.071 ----- ----- 0.663 ----- 0.023 RESID 67 (Y): -1.624 0.215 ----- -1.287 0.578 0.457 RESID 68 (R): -1.246 -0.118 -0.377 -0.063 -0.619 -0.105 RESID 69 (L): -2.329 -0.008 -0.978 -0.268 -0.426 -0.423 RESID 70 (T): -7.613 0.237 ----- -1.413 1.756 -0.342 RESID 71 (L): -0.303 -0.399 -0.078 1.458 0.759 0.239 RESID 72 (R): -4.493 -0.427 0.860 -0.373 -0.393 -0.130 RESID 73 (E): -1.446 -0.147 ----- -0.440 1.091 -0.662 RESID 74 (L): -0.387 -0.327 0.033 -0.077 0.307 -0.468 RESID 75 (Y): -3.698 -0.438 -0.051 -0.228 1.395 0.713 RESID 76 (A): -2.510 -0.360 0.781 0.615 -1.021 -0.495 RESID 77 (A): -3.726 ----- -0.845 0.261 -0.400 -1.213 RESID 78 (P): ----- -0.217 ----- -0.874 -4.089 ----- RESID 79 (T): -1.171 -0.111 -1.709 -2.137 -0.051 0.201 RESID 80 (L): -1.032 -0.098 ----- 0.287 0.228 1.225 RESID 81 (A): -2.230 0.168 2.282 -0.059 0.159 0.700 RESID 82 (A): 2.111 -0.073 1.582 0.631 0.230 0.703 RESID 83 (W): 3.465 0.151 0.146 0.263 -0.072 0.689 RESID 84 (N): 0.312 0.500 0.276 1.007 1.176 0.516 RESID 85 (Q): -1.977 -0.118 1.683 0.975 -0.786 -0.177 RESID 86 (L): 3.572 -0.186 0.791 1.501 -0.316 0.129 RESID 87 (M): 0.775 -0.870 -1.016 3.332 3.594 0.336 RESID 88 (L): -2.383 0.015 0.025 -0.951 0.303 0.321 RESID 89 (S): 2.151 -0.379 1.149 1.380 -0.995 -0.100 RESID 90 (R): 3.613 0.863 0.692 -2.837 2.498 0.351 RESID 91 (S): 3.866 ----- 0.047 -3.417 2.768 -0.849 RESID 92 (P): ----- 0.073 ----- -1.301 -0.024 ----- DATA CS_STAT_INFO N RMS: 2.652 ppm Count: 71 Average Difference: 0.252 +/- 2.659 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 74 Average Difference: 0.032 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.225 ppm Count: 45 Average Difference: -0.272 +/- 1.208 ppm DATA CS_STAT_INFO CA RMS: 1.468 ppm Count: 74 Average Difference: -0.395 +/- 1.424 ppm DATA CS_STAT_INFO CB RMS: 1.182 ppm Count: 72 Average Difference: -0.041 +/- 1.189 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 71 Average Difference: -0.134 +/- 0.546 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.829 119.829 119.553 0.276 RESID 15 (N): HA 4.728 4.728 4.793 -0.065 RESID 15 (N): C 175.877 175.877 175.734 0.143 RESID 15 (N): CA 53.570 53.570 52.839 0.731 RESID 15 (N): CB 38.660 38.660 38.607 0.053 RESID 15 (N): H 8.415 8.415 8.345 0.070 RESID 16 (R): N 122.040 122.040 124.248 -2.208 RESID 16 (R): HA 4.218 4.218 4.295 -0.077 RESID 16 (R): CA 57.723 57.723 56.946 0.777 RESID 16 (R): CB 30.262 30.262 30.352 -0.090 RESID 16 (R): H 8.338 8.338 8.855 -0.517 RESID 17 (H): N 118.569 118.569 120.087 -1.518 RESID 17 (H): HA 4.575 4.575 4.624 -0.049 RESID 17 (H): CA 58.376 58.376 57.433 0.943 RESID 17 (H): CB 30.352 30.352 30.696 -0.344 RESID 17 (H): H 8.390 8.390 8.659 -0.269 RESID 18 (A): N 122.055 122.055 122.621 -0.566 RESID 18 (A): HA 4.188 4.188 3.938 0.250 RESID 18 (A): C 179.956 179.956 178.175 1.781 RESID 18 (A): CA 54.286 54.286 54.312 -0.026 RESID 18 (A): CB 18.815 18.815 18.134 0.682 RESID 18 (A): H 8.427 8.427 8.147 0.280 RESID 19 (A): N 122.616 122.616 121.581 1.035 RESID 19 (A): HA 4.276 4.276 3.986 0.290 RESID 19 (A): CA 55.050 55.050 54.889 0.161 RESID 19 (A): CB 18.336 18.336 18.144 0.192 RESID 19 (A): H 8.397 8.397 7.662 0.735 RESID 20 (D): N 118.761 118.761 119.334 -0.573 RESID 20 (D): HA 4.832 4.832 4.377 0.455 RESID 20 (D): CA 56.649 56.649 57.910 -1.261 RESID 20 (D): CB 40.145 40.145 40.402 -0.257 RESID 20 (D): H 8.305 8.305 8.476 -0.171 RESID 21 (Y): N 120.921 120.921 120.376 0.545 RESID 21 (Y): HA 4.055 4.055 4.176 -0.121 RESID 21 (Y): C 176.215 176.215 177.787 -1.572 RESID 21 (Y): CA 61.890 61.890 61.008 0.882 RESID 21 (Y): CB 38.556 38.556 38.474 0.083 RESID 21 (Y): H 8.662 8.662 7.361 1.302 RESID 22 (Q): N 117.709 117.709 118.681 -0.972 RESID 22 (Q): HA 3.830 3.830 3.766 0.064 RESID 22 (Q): C 178.263 178.263 178.398 -0.135 RESID 22 (Q): CA 59.121 59.121 59.379 -0.258 RESID 22 (Q): CB 27.518 27.518 28.544 -1.026 RESID 22 (Q): H 8.230 8.230 7.977 0.253 RESID 23 (Q): N 118.536 118.536 118.704 -0.168 RESID 23 (Q): HA 4.098 4.098 4.353 -0.255 RESID 23 (Q): C 177.480 177.480 178.829 -1.349 RESID 23 (Q): CA 59.071 59.071 58.038 1.033 RESID 23 (Q): CB 28.888 28.888 28.526 0.362 RESID 23 (Q): H 7.998 7.998 8.306 -0.308 RESID 24 (L): N 121.913 121.913 121.515 0.398 RESID 24 (L): HA 3.439 3.439 3.501 -0.062 RESID 24 (L): CA 58.095 58.095 57.861 0.234 RESID 24 (L): CB 41.718 41.718 41.707 0.011 RESID 24 (L): H 8.015 8.015 8.405 -0.390 RESID 25 (R): N 116.667 116.667 117.500 -0.833 RESID 25 (R): HA 3.397 3.397 3.618 -0.221 RESID 25 (R): C 177.480 177.480 178.870 -1.390 RESID 25 (R): CA 60.240 60.240 59.603 0.637 RESID 25 (R): CB 29.861 29.861 29.800 0.061 RESID 25 (R): H 7.973 7.973 7.603 0.370 RESID 26 (E): N 115.926 115.926 118.646 -2.720 RESID 26 (E): HA 3.830 3.830 3.836 -0.006 RESID 26 (E): CA 59.525 59.525 59.463 0.062 RESID 26 (E): CB 29.410 29.410 29.374 0.036 RESID 26 (E): H 8.145 8.145 7.568 0.577 RESID 27 (R): N 118.785 118.785 117.167 1.618 RESID 27 (R): HA 4.141 4.141 4.156 -0.015 RESID 27 (R): C 179.270 179.270 178.968 0.302 RESID 27 (R): CA 59.030 59.030 57.588 1.442 RESID 27 (R): CB 30.091 30.091 29.617 0.474 RESID 27 (R): H 8.265 8.265 7.723 0.542 RESID 28 (L): N 122.113 122.113 120.462 1.651 RESID 28 (L): HA 4.101 4.101 4.286 -0.185 RESID 28 (L): C 178.766 178.766 179.059 -0.293 RESID 28 (L): CA 58.589 58.589 57.416 1.173 RESID 28 (L): CB 42.536 42.536 41.901 0.634 RESID 28 (L): H 8.384 8.384 7.479 0.905 RESID 29 (I): N 117.570 117.570 118.672 -1.102 RESID 29 (I): HA 3.340 3.340 3.703 -0.363 RESID 29 (I): C 177.984 177.984 178.049 -0.065 RESID 29 (I): CA 66.197 66.197 63.956 2.240 RESID 29 (I): CB 37.796 37.796 36.979 0.817 RESID 29 (I): H 7.905 7.905 7.497 0.408 RESID 30 (Q): N 116.386 116.386 118.321 -1.935 RESID 30 (Q): HA 4.161 4.161 4.028 0.133 RESID 30 (Q): C 179.376 179.376 178.327 1.049 RESID 30 (Q): CA 58.432 58.432 58.692 -0.260 RESID 30 (Q): CB 28.722 28.722 27.829 0.893 RESID 30 (Q): H 7.282 7.282 7.852 -0.570 RESID 31 (E): N 120.289 120.289 118.389 1.900 RESID 31 (E): HA 4.030 4.030 4.179 -0.149 RESID 31 (E): C 178.395 178.395 178.414 -0.019 RESID 31 (E): CA 59.393 59.393 57.976 1.417 RESID 31 (E): CB 30.477 30.477 29.646 0.831 RESID 31 (E): H 8.811 8.811 7.708 1.103 RESID 32 (L): N 115.140 115.140 118.390 -3.250 RESID 32 (L): HA 4.382 4.382 4.238 0.144 RESID 32 (L): C 176.138 176.138 177.510 -1.372 RESID 32 (L): CA 54.115 54.115 55.511 -1.396 RESID 32 (L): CB 41.350 41.350 42.459 -1.109 RESID 32 (L): H 8.104 8.104 8.263 -0.159 RESID 33 (N): N 116.740 116.740 115.375 1.365 RESID 33 (N): HA 4.451 4.451 4.398 0.053 RESID 33 (N): C 174.288 174.288 174.093 0.195 RESID 33 (N): CA 53.952 53.952 54.111 -0.159 RESID 33 (N): CB 36.926 36.926 37.585 -0.659 RESID 33 (N): H 7.790 7.790 7.847 -0.057 RESID 34 (L): N 117.167 117.167 113.412 3.755 RESID 34 (L): HA 4.807 4.807 4.904 -0.097 RESID 34 (L): C 176.540 176.540 175.256 1.284 RESID 34 (L): CA 53.113 53.113 53.201 -0.088 RESID 34 (L): CB 44.723 44.723 44.681 0.042 RESID 34 (L): H 7.743 7.743 7.546 0.197 RESID 35 (T): N 110.801 110.801 107.849 2.952 RESID 35 (T): HA 4.806 4.806 4.638 0.168 RESID 35 (T): CA 59.532 59.532 59.331 0.201 RESID 35 (T): CB 68.634 68.634 68.718 -0.084 RESID 35 (T): H 7.991 7.991 8.044 -0.053 RESID 36 (P): HA 4.077 4.077 4.140 -0.063 RESID 36 (P): CA 65.653 65.653 65.225 0.428 RESID 36 (P): CB 31.762 31.762 31.704 0.057 RESID 37 (Q): N 112.861 112.861 113.590 -0.729 RESID 37 (Q): HA 4.097 4.097 4.334 -0.237 RESID 37 (Q): CA 57.896 57.896 55.839 2.058 RESID 37 (Q): CB 27.971 27.971 28.107 -0.136 RESID 37 (Q): H 7.998 7.998 8.269 -0.271 RESID 38 (Q): N 116.463 116.463 117.939 -1.476 RESID 38 (Q): HA 4.184 4.184 4.403 -0.219 RESID 38 (Q): C 175.595 175.595 174.747 0.848 RESID 38 (Q): CA 56.420 56.420 55.090 1.330 RESID 38 (Q): CB 31.149 31.149 29.416 1.733 RESID 38 (Q): H 7.654 7.654 8.011 -0.357 RESID 39 (L): N 120.715 120.715 116.973 3.742 RESID 39 (L): HA 4.379 4.379 4.580 -0.201 RESID 39 (L): CA 53.979 53.979 53.024 0.955 RESID 39 (L): CB 41.823 41.823 45.426 -3.603 RESID 39 (L): H 7.268 7.268 6.971 0.297 RESID 40 (H): N 124.732 124.732 123.522 1.210 RESID 40 (H): HA 4.830 4.830 4.894 -0.064 RESID 40 (H): CA 54.768 54.768 55.617 -0.849 RESID 40 (H): CB 31.330 31.330 27.658 3.672 RESID 40 (H): H 8.170 8.170 8.606 -0.436 RESID 42 (E): N 113.740 113.740 118.053 -4.313 RESID 42 (E): HA 4.543 4.543 4.230 0.313 RESID 42 (E): CA 55.317 55.317 56.359 -1.042 RESID 42 (E): CB 29.196 29.196 29.447 -0.251 RESID 42 (E): H 8.805 8.805 8.785 0.020 RESID 43 (S): N 118.020 118.020 115.533 2.487 RESID 43 (S): HA 4.088 4.088 4.522 -0.434 RESID 43 (S): CA 60.206 60.206 57.891 2.315 RESID 43 (S): CB 62.807 62.807 65.304 -2.497 RESID 43 (S): H 7.472 7.472 7.664 -0.192 RESID 44 (N): N 123.274 123.274 119.797 3.477 RESID 44 (N): HA 4.394 4.394 4.743 -0.349 RESID 44 (N): C 176.885 176.885 177.407 -0.522 RESID 44 (N): CA 54.003 54.003 53.851 0.152 RESID 44 (N): CB 38.449 38.449 38.449 -0.000 RESID 44 (N): H 8.800 8.800 8.732 0.068 RESID 45 (L): N 128.761 128.761 127.195 1.566 RESID 45 (L): HA 3.745 3.745 4.270 -0.525 RESID 45 (L): CA 57.144 57.144 57.200 -0.056 RESID 45 (L): CB 42.295 42.295 42.026 0.269 RESID 45 (L): H 9.382 9.382 9.131 0.251 RESID 46 (I): N 119.381 119.381 116.094 3.287 RESID 46 (I): HA 4.263 4.263 4.339 -0.076 RESID 46 (I): C 180.905 180.905 177.248 3.657 RESID 46 (I): CA 63.686 63.686 61.038 2.648 RESID 46 (I): CB 36.706 36.706 36.882 -0.176 RESID 46 (I): H 7.672 7.672 8.738 -1.066 RESID 47 (Q): N 121.800 121.800 116.783 5.017 RESID 47 (Q): HA 4.003 4.003 4.356 -0.353 RESID 47 (Q): C 177.706 177.706 175.608 2.098 RESID 47 (Q): CA 58.241 58.241 56.409 1.832 RESID 47 (Q): CB 28.030 28.030 29.791 -1.761 RESID 47 (Q): H 8.157 8.157 7.641 0.516 RESID 48 (A): N 117.705 117.705 121.766 -4.061 RESID 48 (A): HA 4.267 4.267 4.725 -0.458 RESID 48 (A): C 176.646 176.646 176.302 0.344 RESID 48 (A): CA 52.724 52.724 50.219 2.505 RESID 48 (A): CB 18.615 18.615 21.434 -2.819 RESID 48 (A): H 7.441 7.441 7.375 0.066 RESID 49 (G): N 102.970 102.970 108.063 -5.093 RESID 49 (G): C 174.493 174.493 174.344 0.149 RESID 49 (G): CA 44.972 44.972 45.252 -0.280 RESID 49 (G): H 7.459 7.459 8.626 -1.167 RESID 50 (L): N 123.062 123.062 124.810 -1.748 RESID 50 (L): HA 4.251 4.251 4.838 -0.587 RESID 50 (L): C 173.497 173.497 174.445 -0.948 RESID 50 (L): CA 56.214 56.214 54.555 1.659 RESID 50 (L): CB 41.778 41.778 44.806 -3.028 RESID 50 (L): H 8.543 8.543 7.767 0.776 RESID 54 (R): N 121.206 121.206 121.590 -0.384 RESID 54 (R): HA 4.091 4.091 3.871 0.220 RESID 54 (R): C 179.604 179.604 178.008 1.596 RESID 54 (R): CA 59.590 59.590 58.583 1.007 RESID 54 (R): CB 30.619 30.619 30.262 0.357 RESID 54 (R): H 8.456 8.456 8.828 -0.372 RESID 55 (L): N 121.118 121.118 119.908 1.210 RESID 55 (L): HA 4.390 4.390 4.425 -0.035 RESID 55 (L): CA 59.006 59.006 58.050 0.956 RESID 55 (L): CB 41.668 41.668 41.701 -0.033 RESID 55 (L): H 9.057 9.057 8.096 0.961 RESID 56 (M): N 118.071 118.071 116.458 1.613 RESID 56 (M): HA 4.282 4.282 4.133 0.149 RESID 56 (M): CA 58.015 58.015 56.299 1.716 RESID 56 (M): CB 31.403 31.403 31.817 -0.414 RESID 56 (M): H 7.954 7.954 7.958 -0.004 RESID 57 (R): N 119.697 119.697 119.158 0.539 RESID 57 (R): HA 4.098 4.098 3.726 0.372 RESID 57 (R): CA 59.793 59.793 59.510 0.283 RESID 57 (R): CB 29.477 29.477 29.196 0.281 RESID 57 (R): H 7.616 7.616 7.682 -0.066 RESID 58 (W): N 121.853 121.853 119.114 2.739 RESID 58 (W): HA 4.469 4.469 3.958 0.511 RESID 58 (W): CA 61.003 61.003 59.070 1.933 RESID 58 (W): CB 28.280 28.280 28.907 -0.627 RESID 58 (W): H 8.228 8.228 7.060 1.168 RESID 59 (L): N 121.724 121.724 118.681 3.043 RESID 59 (L): HA 4.263 4.263 3.756 0.507 RESID 59 (L): CA 58.987 58.987 58.092 0.895 RESID 59 (L): CB 40.871 40.871 40.620 0.251 RESID 59 (L): H 8.654 8.654 7.443 1.211 RESID 60 (H): N 117.030 117.030 118.129 -1.099 RESID 60 (H): HA 4.377 4.377 4.171 0.206 RESID 60 (H): CA 59.804 59.804 60.110 -0.306 RESID 60 (H): CB 29.929 29.929 30.036 -0.107 RESID 60 (H): H 7.916 7.916 7.743 0.173 RESID 61 (W): N 123.142 123.142 121.883 1.259 RESID 61 (W): HA 4.013 4.013 4.395 -0.382 RESID 61 (W): CA 62.607 62.607 61.124 1.483 RESID 61 (W): CB 28.767 28.767 29.618 -0.851 RESID 61 (W): H 8.120 8.120 8.080 0.040 RESID 62 (F): N 120.033 120.033 116.028 4.005 RESID 62 (F): HA 4.195 4.195 4.435 -0.240 RESID 62 (F): CA 63.686 63.686 57.554 6.132 RESID 62 (F): CB 38.673 38.673 37.618 1.055 RESID 62 (F): H 9.446 9.446 7.959 1.487 RESID 63 (R): N 118.582 118.582 122.434 -3.852 RESID 63 (R): HA 4.254 4.254 4.244 0.010 RESID 63 (R): C 181.343 181.343 178.298 3.045 RESID 63 (R): CA 59.341 59.341 58.286 1.055 RESID 63 (R): CB 29.657 29.657 29.398 0.260 RESID 63 (R): H 8.681 8.681 8.616 0.065 RESID 64 (K): N 122.757 122.757 119.305 3.452 RESID 64 (K): HA 4.029 4.029 4.036 -0.007 RESID 64 (K): C 177.573 177.573 177.688 -0.115 RESID 64 (K): CA 58.695 58.695 58.562 0.133 RESID 64 (K): CB 31.428 31.428 31.964 -0.536 RESID 64 (K): H 8.676 8.676 7.607 1.069 RESID 65 (N): N 115.716 115.716 114.522 1.194 RESID 65 (N): HA 4.538 4.538 4.682 -0.144 RESID 65 (N): C 173.440 173.440 175.261 -1.821 RESID 65 (N): CA 53.719 53.719 52.383 1.336 RESID 65 (N): CB 39.000 39.000 38.108 0.893 RESID 65 (N): H 7.234 7.234 7.951 -0.717 RESID 66 (G): N 105.195 105.195 106.325 -1.130 RESID 66 (G): CA 45.537 45.537 45.047 0.490 RESID 66 (G): H 7.596 7.596 7.852 -0.256 RESID 67 (Y): N 119.719 119.719 120.804 -1.085 RESID 67 (Y): HA 4.554 4.554 4.306 0.248 RESID 67 (Y): CA 57.807 57.807 58.923 -1.116 RESID 67 (Y): CB 38.500 38.500 38.072 0.428 RESID 67 (Y): H 8.237 8.237 7.082 1.155 RESID 68 (R): N 125.606 125.606 125.099 0.507 RESID 68 (R): HA 4.389 4.389 4.290 0.099 RESID 68 (R): C 174.559 174.559 174.661 -0.102 RESID 68 (R): CA 55.676 55.676 56.880 -1.204 RESID 68 (R): CB 28.482 28.482 29.575 -1.093 RESID 68 (R): H 8.530 8.530 8.924 -0.394 RESID 69 (L): N 122.142 122.142 127.474 -5.332 RESID 69 (L): HA 4.713 4.713 4.706 0.007 RESID 69 (L): C 175.706 175.706 175.749 -0.043 RESID 69 (L): CA 53.341 53.341 54.105 -0.764 RESID 69 (L): CB 44.311 44.311 45.960 -1.649 RESID 69 (L): H 7.407 7.407 8.261 -0.854 RESID 70 (T): N 109.735 109.735 117.335 -7.600 RESID 70 (T): HA 4.722 4.722 4.565 0.157 RESID 70 (T): CA 59.424 59.424 60.464 -1.040 RESID 70 (T): CB 72.076 72.076 70.991 1.085 RESID 70 (T): H 8.152 8.152 8.290 -0.138 RESID 71 (L): N 122.488 122.488 125.269 -2.781 RESID 71 (L): HA 3.876 3.876 4.026 -0.150 RESID 71 (L): C 178.622 178.622 178.544 0.078 RESID 71 (L): CA 58.343 58.343 57.771 0.572 RESID 71 (L): CB 41.866 41.866 41.434 0.431 RESID 71 (L): H 8.820 8.820 8.688 0.132 RESID 72 (R): N 115.907 115.907 119.845 -3.938 RESID 72 (R): HA 3.779 3.779 4.131 -0.352 RESID 72 (R): C 178.980 178.980 178.497 0.483 RESID 72 (R): CA 59.258 59.258 59.347 -0.089 RESID 72 (R): CB 29.615 29.615 30.047 -0.432 RESID 72 (R): H 8.268 8.268 8.575 -0.307 RESID 73 (E): N 117.413 117.413 117.876 -0.463 RESID 73 (E): HA 3.929 3.929 4.209 -0.280 RESID 73 (E): CA 59.103 59.103 58.947 0.156 RESID 73 (E): CB 29.750 29.750 29.372 0.378 RESID 73 (E): H 7.438 7.438 8.242 -0.804 RESID 74 (L): N 117.442 117.442 117.951 -0.509 RESID 74 (L): HA 3.906 3.906 4.601 -0.695 RESID 74 (L): C 179.405 179.405 178.037 1.368 RESID 74 (L): CA 57.395 57.395 55.933 1.462 RESID 74 (L): CB 41.861 41.861 41.461 0.401 RESID 74 (L): H 7.358 7.358 7.366 -0.008 RESID 75 (Y): N 115.237 115.237 117.973 -2.736 RESID 75 (Y): HA 4.036 4.036 4.523 -0.487 RESID 75 (Y): C 176.882 176.882 177.592 -0.710 RESID 75 (Y): CA 60.229 60.229 60.024 0.205 RESID 75 (Y): CB 39.484 39.484 38.949 0.535 RESID 75 (Y): H 8.088 8.088 7.590 0.498 RESID 76 (A): N 118.861 118.861 121.366 -2.505 RESID 76 (A): HA 3.948 3.948 4.338 -0.390 RESID 76 (A): C 178.170 178.170 177.300 0.870 RESID 76 (A): CA 54.270 54.270 53.582 0.688 RESID 76 (A): CB 18.494 18.494 19.590 -1.096 RESID 76 (A): H 7.793 7.793 8.302 -0.509 RESID 77 (A): N 116.989 116.989 120.884 -3.895 RESID 77 (A): C 173.807 173.807 174.540 -0.733 RESID 77 (A): CA 49.652 49.652 49.428 0.224 RESID 77 (A): CB 19.173 19.173 19.415 -0.242 RESID 77 (A): H 6.639 6.639 7.767 -1.128 RESID 78 (P): HA 5.017 5.017 5.063 -0.046 RESID 78 (P): CA 61.518 61.518 62.824 -1.306 RESID 78 (P): CB 26.471 26.471 30.243 -3.772 RESID 79 (T): N 111.926 111.926 113.090 -1.164 RESID 79 (T): HA 4.384 4.384 4.441 -0.057 RESID 79 (T): C 172.978 172.978 174.497 -1.519 RESID 79 (T): CA 58.065 58.065 60.226 -2.161 RESID 79 (T): CB 72.268 72.268 72.294 -0.027 RESID 79 (T): H 7.665 7.665 7.356 0.309 RESID 80 (L): N 123.225 123.225 123.677 -0.452 RESID 80 (L): HA 3.742 3.742 3.901 -0.159 RESID 80 (L): CA 58.162 58.162 57.677 0.485 RESID 80 (L): CB 41.569 41.569 41.082 0.487 RESID 80 (L): H 9.616 9.616 8.950 0.666 RESID 81 (A): N 119.691 119.691 122.037 -2.346 RESID 81 (A): HA 4.145 4.145 3.960 0.185 RESID 81 (A): C 181.058 181.058 179.033 2.025 RESID 81 (A): CA 54.950 54.950 54.948 0.002 RESID 81 (A): CB 18.381 18.381 18.184 0.197 RESID 81 (A): H 8.820 8.820 7.457 1.363 RESID 82 (A): N 122.226 122.226 120.177 2.049 RESID 82 (A): HA 4.220 4.220 4.157 0.063 RESID 82 (A): C 181.840 181.840 179.417 2.423 RESID 82 (A): CA 54.843 54.843 54.262 0.581 RESID 82 (A): CB 19.041 19.041 18.883 0.158 RESID 82 (A): H 8.251 8.251 7.574 0.677 RESID 83 (W): N 123.378 123.378 118.546 4.832 RESID 83 (W): HA 4.535 4.535 4.349 0.186 RESID 83 (W): C 178.554 178.554 178.368 0.186 RESID 83 (W): CA 59.569 59.569 58.635 0.934 RESID 83 (W): CB 28.215 28.215 28.446 -0.231 RESID 83 (W): H 9.365 9.365 8.388 0.977 RESID 84 (N): N 118.259 118.259 117.482 0.777 RESID 84 (N): HA 4.617 4.617 3.938 0.679 RESID 84 (N): C 177.349 177.349 177.063 0.286 RESID 84 (N): CA 57.110 57.110 55.980 1.130 RESID 84 (N): CB 39.230 39.230 38.079 1.151 RESID 84 (N): H 9.144 9.144 8.240 0.904 RESID 85 (Q): N 116.239 116.239 118.449 -2.210 RESID 85 (Q): HA 4.005 4.005 4.038 -0.033 RESID 85 (Q): C 179.442 179.442 178.484 0.958 RESID 85 (Q): CA 58.775 58.775 57.892 0.883 RESID 85 (Q): CB 27.824 27.824 28.355 -0.531 RESID 85 (Q): H 7.498 7.498 7.489 0.009 RESID 86 (L): N 121.605 121.605 120.368 1.237 RESID 86 (L): HA 4.040 4.040 3.911 0.129 RESID 86 (L): C 179.299 179.299 179.351 -0.052 RESID 86 (L): CA 57.983 57.983 57.894 0.089 RESID 86 (L): CB 41.896 41.896 41.542 0.354 RESID 86 (L): H 8.166 8.166 7.581 0.585 RESID 87 (M): N 117.886 117.886 115.656 2.230 RESID 87 (M): HA 3.750 3.750 3.565 0.185 RESID 87 (M): C 177.891 177.891 177.941 -0.050 RESID 87 (M): CA 59.509 59.509 58.921 0.588 RESID 87 (M): CB 34.881 34.881 32.681 2.200 RESID 87 (M): H 8.212 8.212 7.579 0.633 RESID 88 (L): N 117.541 117.541 114.301 3.240 RESID 88 (L): HA 4.059 4.059 4.702 -0.643 RESID 88 (L): C 179.033 179.033 177.993 1.040 RESID 88 (L): CA 57.182 57.182 57.458 -0.276 RESID 88 (L): CB 42.400 42.400 41.507 0.893 RESID 88 (L): H 7.893 7.893 8.260 -0.367 RESID 89 (S): N 113.194 113.194 115.948 -2.754 RESID 89 (S): HA 4.036 4.036 4.503 -0.467 RESID 89 (S): C 174.880 174.880 175.885 -1.005 RESID 89 (S): CA 59.957 59.957 59.505 0.452 RESID 89 (S): CB 63.956 63.956 64.438 -0.482 RESID 89 (S): H 7.951 7.951 8.457 -0.505 RESID 90 (R): N 121.967 121.967 117.643 4.324 RESID 90 (R): HA 4.705 4.705 4.052 0.653 RESID 90 (R): C 175.626 175.626 177.625 -1.999 RESID 90 (R): CA 53.937 53.937 59.258 -5.321 RESID 90 (R): CB 29.589 29.589 28.270 1.319 RESID 90 (R): H 7.913 7.913 8.292 -0.379 RESID 91 (S): N 117.139 117.139 115.912 1.227 RESID 91 (S): C 173.346 173.346 173.936 -0.590 RESID 91 (S): CA 57.077 57.077 61.092 -4.015 RESID 91 (S): CB 63.455 63.455 62.090 1.365 RESID 91 (S): H 7.731 7.731 8.325 -0.594 RESID 92 (P): HA 4.423 4.423 4.550 -0.127 RESID 92 (P): CA 63.392 63.392 63.943 -0.551 RESID 92 (P): CB 31.895 31.895 32.077 -0.182 N HA C CA CB H RESID 16 (R): -2.208 -0.077 ----- 0.777 -0.090 -0.517 RESID 17 (H): -1.518 -0.049 ----- 0.943 -0.344 -0.269 RESID 18 (A): -0.566 0.250 1.781 -0.026 0.682 0.280 RESID 19 (A): 1.035 0.290 ----- 0.161 0.192 0.735 RESID 20 (D): -0.573 0.455 ----- -1.261 -0.257 -0.171 RESID 21 (Y): 0.545 -0.121 -1.572 0.882 0.083 1.302 RESID 22 (Q): -0.972 0.064 -0.135 -0.258 -1.026 0.253 RESID 23 (Q): -0.168 -0.255 -1.349 1.033 0.362 -0.308 RESID 24 (L): 0.398 -0.062 ----- 0.234 0.011 -0.390 RESID 25 (R): -0.833 -0.221 -1.390 0.637 0.061 0.370 RESID 26 (E): -2.720 -0.006 ----- 0.062 0.036 0.577 RESID 27 (R): 1.618 -0.015 0.302 1.442 0.474 0.542 RESID 28 (L): 1.651 -0.185 -0.293 1.173 0.634 0.905 RESID 29 (I): -1.102 -0.363 -0.065 2.240 0.817 0.408 RESID 30 (Q): -1.935 0.133 1.049 -0.260 0.893 -0.570 RESID 31 (E): 1.900 -0.149 -0.019 1.417 0.831 1.103 RESID 32 (L): -3.250 0.144 -1.372 -1.396 -1.109 -0.159 RESID 33 (N): 1.365 0.053 0.195 -0.159 -0.659 -0.057 RESID 34 (L): 3.755 -0.097 1.284 -0.088 0.042 0.197 RESID 35 (T): 2.952 0.168 ----- 0.201 -0.084 -0.053 RESID 36 (P): ----- -0.063 ----- 0.428 0.057 ----- RESID 37 (Q): -0.729 -0.237 ----- 2.058 -0.136 -0.271 RESID 38 (Q): -1.476 -0.219 0.848 1.330 1.733 -0.357 RESID 39 (L): 3.742 -0.201 ----- 0.955 -3.603 0.297 RESID 40 (H): 1.210 -0.064 ----- -0.849 3.672 -0.436 RESID 42 (E): -4.313 0.313 ----- -1.042 -0.251 0.020 RESID 43 (S): 2.487 -0.434 ----- 2.315 -2.497 -0.192 RESID 44 (N): 3.477 -0.349 -0.522 0.152 -0.000 0.068 RESID 45 (L): 1.566 -0.525 ----- -0.056 0.269 0.251 RESID 46 (I): 3.287 -0.076 3.657 2.648 -0.176 -1.066 RESID 47 (Q): 5.017 -0.353 2.098 1.832 -1.761 0.516 RESID 48 (A): -4.061 -0.458 0.344 2.505 -2.819 0.066 RESID 49 (G): -5.093 ----- 0.149 -0.280 ----- -1.167 RESID 50 (L): -1.748 -0.587 -0.948 1.659 -3.028 0.776 RESID 54 (R): -0.384 0.220 1.596 1.007 0.357 -0.372 RESID 55 (L): 1.210 -0.035 ----- 0.956 -0.033 0.961 RESID 56 (M): 1.613 0.149 ----- 1.716 -0.414 -0.004 RESID 57 (R): 0.539 0.372 ----- 0.283 0.281 -0.066 RESID 58 (W): 2.739 0.511 ----- 1.933 -0.627 1.168 RESID 59 (L): 3.043 0.507 ----- 0.895 0.251 1.211 RESID 60 (H): -1.099 0.206 ----- -0.306 -0.107 0.173 RESID 61 (W): 1.259 -0.382 ----- 1.483 -0.851 0.040 RESID 62 (F): 4.005 -0.240 ----- 6.132 1.055 1.487 RESID 63 (R): -3.852 0.010 3.045 1.055 0.260 0.065 RESID 64 (K): 3.452 -0.007 -0.115 0.133 -0.536 1.069 RESID 65 (N): 1.194 -0.144 -1.821 1.336 0.893 -0.717 RESID 66 (G): -1.130 ----- ----- 0.490 ----- -0.256 RESID 67 (Y): -1.085 0.248 ----- -1.116 0.428 1.155 RESID 68 (R): 0.507 0.099 -0.102 -1.204 -1.093 -0.394 RESID 69 (L): -5.332 0.007 -0.043 -0.764 -1.649 -0.854 RESID 70 (T): -7.600 0.157 ----- -1.040 1.085 -0.138 RESID 71 (L): -2.781 -0.150 0.078 0.572 0.431 0.132 RESID 72 (R): -3.938 -0.352 0.483 -0.089 -0.432 -0.307 RESID 73 (E): -0.463 -0.280 ----- 0.156 0.378 -0.804 RESID 74 (L): -0.509 -0.695 1.368 1.462 0.401 -0.008 RESID 75 (Y): -2.736 -0.487 -0.710 0.205 0.535 0.498 RESID 76 (A): -2.505 -0.390 0.870 0.688 -1.096 -0.509 RESID 77 (A): -3.895 ----- -0.733 0.224 -0.242 -1.128 RESID 78 (P): ----- -0.046 ----- -1.306 -3.772 ----- RESID 79 (T): -1.164 -0.057 -1.519 -2.161 -0.027 0.309 RESID 80 (L): -0.452 -0.159 ----- 0.485 0.487 0.666 RESID 81 (A): -2.346 0.185 2.025 0.002 0.197 1.363 RESID 82 (A): 2.049 0.063 2.423 0.581 0.158 0.677 RESID 83 (W): 4.832 0.186 0.186 0.934 -0.231 0.977 RESID 84 (N): 0.777 0.679 0.286 1.130 1.151 0.904 RESID 85 (Q): -2.210 -0.033 0.958 0.883 -0.531 0.009 RESID 86 (L): 1.237 0.129 -0.052 0.089 0.354 0.585 RESID 87 (M): 2.230 0.185 -0.050 0.588 2.200 0.633 RESID 88 (L): 3.240 -0.643 1.040 -0.276 0.893 -0.367 RESID 89 (S): -2.754 -0.467 -1.005 0.452 -0.482 -0.505 RESID 90 (R): 4.324 0.653 -1.999 -5.321 1.319 -0.379 RESID 91 (S): 1.227 ----- -0.590 -4.015 1.365 -0.594 RESID 92 (P): ----- -0.127 ----- -0.551 -0.182 ----- DATA CS_STAT_INFO N RMS: 2.657 ppm Count: 71 Average Difference: 0.053 +/- 2.676 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 74 Average Difference: 0.036 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.273 ppm Count: 45 Average Difference: -0.218 +/- 1.268 ppm DATA CS_STAT_INFO CA RMS: 1.505 ppm Count: 74 Average Difference: -0.404 +/- 1.460 ppm DATA CS_STAT_INFO CB RMS: 1.176 ppm Count: 72 Average Difference: 0.066 +/- 1.183 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 71 Average Difference: -0.133 +/- 0.632 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.829 119.829 119.274 0.555 RESID 15 (N): HA 4.728 4.728 4.856 -0.128 RESID 15 (N): C 175.877 175.877 176.040 -0.163 RESID 15 (N): CA 53.570 53.570 52.895 0.675 RESID 15 (N): CB 38.660 38.660 39.734 -1.074 RESID 15 (N): H 8.415 8.415 8.350 0.065 RESID 16 (R): N 122.040 122.040 123.768 -1.728 RESID 16 (R): HA 4.218 4.218 4.306 -0.088 RESID 16 (R): CA 57.723 57.723 56.989 0.734 RESID 16 (R): CB 30.262 30.262 29.899 0.363 RESID 16 (R): H 8.338 8.338 8.783 -0.445 RESID 17 (H): N 118.569 118.569 119.612 -1.043 RESID 17 (H): HA 4.575 4.575 4.620 -0.045 RESID 17 (H): CA 58.376 58.376 57.352 1.024 RESID 17 (H): CB 30.352 30.352 30.987 -0.635 RESID 17 (H): H 8.390 8.390 8.400 -0.010 RESID 18 (A): N 122.055 122.055 122.753 -0.698 RESID 18 (A): HA 4.188 4.188 4.270 -0.082 RESID 18 (A): C 179.956 179.956 179.133 0.823 RESID 18 (A): CA 54.286 54.286 54.387 -0.101 RESID 18 (A): CB 18.815 18.815 18.154 0.661 RESID 18 (A): H 8.427 8.427 7.588 0.839 RESID 19 (A): N 122.616 122.616 120.978 1.638 RESID 19 (A): HA 4.276 4.276 4.061 0.215 RESID 19 (A): CA 55.050 55.050 54.579 0.471 RESID 19 (A): CB 18.336 18.336 18.338 -0.002 RESID 19 (A): H 8.397 8.397 8.251 0.146 RESID 20 (D): N 118.761 118.761 118.144 0.617 RESID 20 (D): HA 4.832 4.832 4.436 0.396 RESID 20 (D): CA 56.649 56.649 56.538 0.111 RESID 20 (D): CB 40.145 40.145 39.173 0.972 RESID 20 (D): H 8.305 8.305 8.543 -0.238 RESID 21 (Y): N 120.921 120.921 121.601 -0.680 RESID 21 (Y): HA 4.055 4.055 4.088 -0.033 RESID 21 (Y): C 176.215 176.215 177.379 -1.164 RESID 21 (Y): CA 61.890 61.890 61.678 0.212 RESID 21 (Y): CB 38.556 38.556 38.494 0.062 RESID 21 (Y): H 8.662 8.662 7.824 0.838 RESID 22 (Q): N 117.709 117.709 116.688 1.021 RESID 22 (Q): HA 3.830 3.830 3.923 -0.093 RESID 22 (Q): C 178.263 178.263 178.709 -0.446 RESID 22 (Q): CA 59.121 59.121 58.230 0.891 RESID 22 (Q): CB 27.518 27.518 27.932 -0.414 RESID 22 (Q): H 8.230 8.230 7.773 0.457 RESID 23 (Q): N 118.536 118.536 118.743 -0.207 RESID 23 (Q): HA 4.098 4.098 4.092 0.006 RESID 23 (Q): C 177.480 177.480 178.529 -1.049 RESID 23 (Q): CA 59.071 59.071 57.858 1.213 RESID 23 (Q): CB 28.888 28.888 28.337 0.551 RESID 23 (Q): H 7.998 7.998 7.739 0.259 RESID 24 (L): N 121.913 121.913 122.240 -0.327 RESID 24 (L): HA 3.439 3.439 3.620 -0.181 RESID 24 (L): CA 58.095 58.095 56.610 1.485 RESID 24 (L): CB 41.718 41.718 41.678 0.040 RESID 24 (L): H 8.015 8.015 8.056 -0.041 RESID 25 (R): N 116.667 116.667 119.703 -3.036 RESID 25 (R): HA 3.397 3.397 3.487 -0.090 RESID 25 (R): C 177.480 177.480 178.364 -0.884 RESID 25 (R): CA 60.240 60.240 59.650 0.590 RESID 25 (R): CB 29.861 29.861 29.863 -0.002 RESID 25 (R): H 7.973 7.973 8.147 -0.174 RESID 26 (E): N 115.926 115.926 116.484 -0.558 RESID 26 (E): HA 3.830 3.830 4.054 -0.224 RESID 26 (E): CA 59.525 59.525 58.624 0.901 RESID 26 (E): CB 29.410 29.410 29.003 0.407 RESID 26 (E): H 8.145 8.145 7.941 0.204 RESID 27 (R): N 118.785 118.785 117.547 1.238 RESID 27 (R): HA 4.141 4.141 4.331 -0.190 RESID 27 (R): C 179.270 179.270 178.286 0.984 RESID 27 (R): CA 59.030 59.030 57.668 1.362 RESID 27 (R): CB 30.091 30.091 30.441 -0.350 RESID 27 (R): H 8.265 8.265 7.666 0.599 RESID 28 (L): N 122.113 122.113 120.930 1.183 RESID 28 (L): HA 4.101 4.101 4.329 -0.228 RESID 28 (L): C 178.766 178.766 178.464 0.302 RESID 28 (L): CA 58.589 58.589 57.923 0.666 RESID 28 (L): CB 42.536 42.536 41.485 1.051 RESID 28 (L): H 8.384 8.384 7.567 0.817 RESID 29 (I): N 117.570 117.570 118.262 -0.692 RESID 29 (I): HA 3.340 3.340 3.661 -0.321 RESID 29 (I): C 177.984 177.984 177.743 0.241 RESID 29 (I): CA 66.197 66.197 64.238 1.959 RESID 29 (I): CB 37.796 37.796 37.368 0.428 RESID 29 (I): H 7.905 7.905 7.605 0.300 RESID 30 (Q): N 116.386 116.386 118.165 -1.779 RESID 30 (Q): HA 4.161 4.161 4.081 0.080 RESID 30 (Q): C 179.376 179.376 177.354 2.022 RESID 30 (Q): CA 58.432 58.432 58.268 0.164 RESID 30 (Q): CB 28.722 28.722 28.686 0.036 RESID 30 (Q): H 7.282 7.282 7.566 -0.284 RESID 31 (E): N 120.289 120.289 118.274 2.015 RESID 31 (E): HA 4.030 4.030 4.246 -0.216 RESID 31 (E): C 178.395 178.395 178.066 0.329 RESID 31 (E): CA 59.393 59.393 57.692 1.701 RESID 31 (E): CB 30.477 30.477 30.228 0.249 RESID 31 (E): H 8.811 8.811 7.820 0.991 RESID 32 (L): N 115.140 115.140 116.993 -1.853 RESID 32 (L): HA 4.382 4.382 4.301 0.081 RESID 32 (L): C 176.138 176.138 177.351 -1.213 RESID 32 (L): CA 54.115 54.115 55.583 -1.468 RESID 32 (L): CB 41.350 41.350 42.377 -1.028 RESID 32 (L): H 8.104 8.104 8.239 -0.135 RESID 33 (N): N 116.740 116.740 117.218 -0.478 RESID 33 (N): HA 4.451 4.451 4.431 0.020 RESID 33 (N): C 174.288 174.288 174.060 0.228 RESID 33 (N): CA 53.952 53.952 53.755 0.196 RESID 33 (N): CB 36.926 36.926 37.482 -0.556 RESID 33 (N): H 7.790 7.790 7.768 0.022 RESID 34 (L): N 117.167 117.167 116.997 0.170 RESID 34 (L): HA 4.807 4.807 4.835 -0.028 RESID 34 (L): C 176.540 176.540 174.907 1.633 RESID 34 (L): CA 53.113 53.113 53.662 -0.549 RESID 34 (L): CB 44.723 44.723 44.363 0.360 RESID 34 (L): H 7.743 7.743 7.682 0.061 RESID 35 (T): N 110.801 110.801 108.145 2.656 RESID 35 (T): HA 4.806 4.806 4.722 0.084 RESID 35 (T): CA 59.532 59.532 59.138 0.394 RESID 35 (T): CB 68.634 68.634 68.910 -0.276 RESID 35 (T): H 7.991 7.991 8.024 -0.033 RESID 36 (P): HA 4.077 4.077 4.126 -0.049 RESID 36 (P): CA 65.653 65.653 65.571 0.082 RESID 36 (P): CB 31.762 31.762 31.703 0.058 RESID 37 (Q): N 112.861 112.861 114.010 -1.149 RESID 37 (Q): HA 4.097 4.097 4.336 -0.239 RESID 37 (Q): CA 57.896 57.896 56.102 1.794 RESID 37 (Q): CB 27.971 27.971 28.238 -0.267 RESID 37 (Q): H 7.998 7.998 8.190 -0.192 RESID 38 (Q): N 116.463 116.463 117.719 -1.256 RESID 38 (Q): HA 4.184 4.184 4.422 -0.238 RESID 38 (Q): C 175.595 175.595 175.749 -0.154 RESID 38 (Q): CA 56.420 56.420 54.753 1.667 RESID 38 (Q): CB 31.149 31.149 28.841 2.308 RESID 38 (Q): H 7.654 7.654 8.136 -0.482 RESID 39 (L): N 120.715 120.715 115.279 5.436 RESID 39 (L): HA 4.379 4.379 4.668 -0.289 RESID 39 (L): CA 53.979 53.979 52.788 1.192 RESID 39 (L): CB 41.823 41.823 43.426 -1.603 RESID 39 (L): H 7.268 7.268 7.097 0.171 RESID 40 (H): N 124.732 124.732 120.383 4.349 RESID 40 (H): HA 4.830 4.830 4.876 -0.046 RESID 40 (H): CA 54.768 54.768 55.077 -0.308 RESID 40 (H): CB 31.330 31.330 27.899 3.431 RESID 40 (H): H 8.170 8.170 8.526 -0.356 RESID 42 (E): N 113.740 113.740 117.881 -4.141 RESID 42 (E): HA 4.543 4.543 4.293 0.250 RESID 42 (E): CA 55.317 55.317 56.619 -1.302 RESID 42 (E): CB 29.196 29.196 29.096 0.100 RESID 42 (E): H 8.805 8.805 8.568 0.237 RESID 43 (S): N 118.020 118.020 115.155 2.865 RESID 43 (S): HA 4.088 4.088 4.351 -0.263 RESID 43 (S): CA 60.206 60.206 56.613 3.593 RESID 43 (S): CB 62.807 62.807 63.929 -1.122 RESID 43 (S): H 7.472 7.472 7.717 -0.245 RESID 44 (N): N 123.274 123.274 120.560 2.714 RESID 44 (N): HA 4.394 4.394 5.040 -0.646 RESID 44 (N): C 176.885 176.885 177.176 -0.291 RESID 44 (N): CA 54.003 54.003 53.348 0.655 RESID 44 (N): CB 38.449 38.449 38.578 -0.129 RESID 44 (N): H 8.800 8.800 8.516 0.284 RESID 45 (L): N 128.761 128.761 126.981 1.780 RESID 45 (L): HA 3.745 3.745 4.181 -0.436 RESID 45 (L): CA 57.144 57.144 57.180 -0.036 RESID 45 (L): CB 42.295 42.295 42.008 0.287 RESID 45 (L): H 9.382 9.382 9.103 0.279 RESID 46 (I): N 119.381 119.381 116.604 2.777 RESID 46 (I): HA 4.263 4.263 4.097 0.166 RESID 46 (I): C 180.905 180.905 177.265 3.640 RESID 46 (I): CA 63.686 63.686 60.865 2.821 RESID 46 (I): CB 36.706 36.706 36.768 -0.062 RESID 46 (I): H 7.672 7.672 8.883 -1.211 RESID 47 (Q): N 121.800 121.800 117.432 4.368 RESID 47 (Q): HA 4.003 4.003 4.412 -0.409 RESID 47 (Q): C 177.706 177.706 175.391 2.315 RESID 47 (Q): CA 58.241 58.241 56.230 2.010 RESID 47 (Q): CB 28.030 28.030 29.645 -1.615 RESID 47 (Q): H 8.157 8.157 7.695 0.462 RESID 48 (A): N 117.705 117.705 121.377 -3.672 RESID 48 (A): HA 4.267 4.267 4.548 -0.281 RESID 48 (A): C 176.646 176.646 176.786 -0.140 RESID 48 (A): CA 52.724 52.724 50.310 2.413 RESID 48 (A): CB 18.615 18.615 20.340 -1.725 RESID 48 (A): H 7.441 7.441 7.227 0.214 RESID 49 (G): N 102.970 102.970 106.742 -3.772 RESID 49 (G): C 174.493 174.493 173.448 1.045 RESID 49 (G): CA 44.972 44.972 45.316 -0.344 RESID 49 (G): H 7.459 7.459 8.312 -0.853 RESID 50 (L): N 123.062 123.062 127.374 -4.312 RESID 50 (L): HA 4.251 4.251 4.781 -0.530 RESID 50 (L): C 173.497 173.497 174.953 -1.456 RESID 50 (L): CA 56.214 56.214 54.649 1.565 RESID 50 (L): CB 41.778 41.778 44.933 -3.155 RESID 50 (L): H 8.543 8.543 7.682 0.861 RESID 54 (R): N 121.206 121.206 121.817 -0.611 RESID 54 (R): HA 4.091 4.091 3.767 0.324 RESID 54 (R): C 179.604 179.604 177.665 1.939 RESID 54 (R): CA 59.590 59.590 58.210 1.380 RESID 54 (R): CB 30.619 30.619 30.218 0.401 RESID 54 (R): H 8.456 8.456 8.000 0.456 RESID 55 (L): N 121.118 121.118 121.109 0.009 RESID 55 (L): HA 4.390 4.390 4.290 0.100 RESID 55 (L): CA 59.006 59.006 58.727 0.279 RESID 55 (L): CB 41.668 41.668 41.761 -0.093 RESID 55 (L): H 9.057 9.057 8.599 0.458 RESID 56 (M): N 118.071 118.071 116.011 2.060 RESID 56 (M): HA 4.282 4.282 4.135 0.147 RESID 56 (M): CA 58.015 58.015 57.764 0.251 RESID 56 (M): CB 31.403 31.403 30.977 0.426 RESID 56 (M): H 7.954 7.954 8.025 -0.071 RESID 57 (R): N 119.697 119.697 119.868 -0.171 RESID 57 (R): HA 4.098 4.098 3.798 0.300 RESID 57 (R): CA 59.793 59.793 59.581 0.212 RESID 57 (R): CB 29.477 29.477 29.432 0.045 RESID 57 (R): H 7.616 7.616 7.661 -0.045 RESID 58 (W): N 121.853 121.853 119.800 2.053 RESID 58 (W): HA 4.469 4.469 4.048 0.421 RESID 58 (W): CA 61.003 61.003 58.820 2.183 RESID 58 (W): CB 28.280 28.280 29.270 -0.990 RESID 58 (W): H 8.228 8.228 7.442 0.786 RESID 59 (L): N 121.724 121.724 118.556 3.168 RESID 59 (L): HA 4.263 4.263 3.775 0.488 RESID 59 (L): CA 58.987 58.987 58.180 0.807 RESID 59 (L): CB 40.871 40.871 40.883 -0.012 RESID 59 (L): H 8.654 8.654 8.520 0.134 RESID 60 (H): N 117.030 117.030 118.191 -1.161 RESID 60 (H): HA 4.377 4.377 4.151 0.226 RESID 60 (H): CA 59.804 59.804 60.238 -0.434 RESID 60 (H): CB 29.929 29.929 30.215 -0.286 RESID 60 (H): H 7.916 7.916 8.266 -0.350 RESID 61 (W): N 123.142 123.142 122.338 0.804 RESID 61 (W): HA 4.013 4.013 4.279 -0.266 RESID 61 (W): CA 62.607 62.607 61.722 0.885 RESID 61 (W): CB 28.767 28.767 29.272 -0.505 RESID 61 (W): H 8.120 8.120 8.045 0.075 RESID 62 (F): N 120.033 120.033 113.122 6.911 RESID 62 (F): HA 4.195 4.195 4.286 -0.091 RESID 62 (F): CA 63.686 63.686 58.468 5.218 RESID 62 (F): CB 38.673 38.673 37.362 1.311 RESID 62 (F): H 9.446 9.446 7.349 2.097 RESID 63 (R): N 118.582 118.582 122.146 -3.564 RESID 63 (R): HA 4.254 4.254 4.481 -0.227 RESID 63 (R): C 181.343 181.343 179.145 2.198 RESID 63 (R): CA 59.341 59.341 58.368 0.973 RESID 63 (R): CB 29.657 29.657 29.704 -0.047 RESID 63 (R): H 8.681 8.681 8.487 0.194 RESID 64 (K): N 122.757 122.757 118.428 4.329 RESID 64 (K): HA 4.029 4.029 4.154 -0.125 RESID 64 (K): C 177.573 177.573 177.101 0.472 RESID 64 (K): CA 58.695 58.695 57.906 0.789 RESID 64 (K): CB 31.428 31.428 31.209 0.219 RESID 64 (K): H 8.676 8.676 8.075 0.601 RESID 65 (N): N 115.716 115.716 115.935 -0.219 RESID 65 (N): HA 4.538 4.538 4.698 -0.160 RESID 65 (N): C 173.440 173.440 175.401 -1.961 RESID 65 (N): CA 53.719 53.719 52.630 1.089 RESID 65 (N): CB 39.000 39.000 38.420 0.580 RESID 65 (N): H 7.234 7.234 7.459 -0.225 RESID 66 (G): N 105.195 105.195 106.302 -1.107 RESID 66 (G): CA 45.537 45.537 45.026 0.511 RESID 66 (G): H 7.596 7.596 7.656 -0.060 RESID 67 (Y): N 119.719 119.719 119.520 0.199 RESID 67 (Y): HA 4.554 4.554 4.558 -0.004 RESID 67 (Y): CA 57.807 57.807 58.414 -0.607 RESID 67 (Y): CB 38.500 38.500 39.248 -0.748 RESID 67 (Y): H 8.237 8.237 8.279 -0.042 RESID 68 (R): N 125.606 125.606 125.118 0.488 RESID 68 (R): HA 4.389 4.389 4.526 -0.137 RESID 68 (R): C 174.559 174.559 174.767 -0.208 RESID 68 (R): CA 55.676 55.676 55.998 -0.323 RESID 68 (R): CB 28.482 28.482 29.150 -0.668 RESID 68 (R): H 8.530 8.530 9.173 -0.643 RESID 69 (L): N 122.142 122.142 125.407 -3.265 RESID 69 (L): HA 4.713 4.713 5.308 -0.595 RESID 69 (L): C 175.706 175.706 176.332 -0.626 RESID 69 (L): CA 53.341 53.341 53.659 -0.318 RESID 69 (L): CB 44.311 44.311 46.450 -2.139 RESID 69 (L): H 7.407 7.407 8.047 -0.640 RESID 70 (T): N 109.735 109.735 118.767 -9.032 RESID 70 (T): HA 4.722 4.722 4.700 0.022 RESID 70 (T): CA 59.424 59.424 60.891 -1.467 RESID 70 (T): CB 72.076 72.076 70.400 1.676 RESID 70 (T): H 8.152 8.152 9.607 -1.455 RESID 71 (L): N 122.488 122.488 125.295 -2.807 RESID 71 (L): HA 3.876 3.876 3.987 -0.111 RESID 71 (L): C 178.622 178.622 178.540 0.082 RESID 71 (L): CA 58.343 58.343 58.702 -0.359 RESID 71 (L): CB 41.866 41.866 41.266 0.600 RESID 71 (L): H 8.820 8.820 8.711 0.109 RESID 72 (R): N 115.907 115.907 119.572 -3.665 RESID 72 (R): HA 3.779 3.779 4.462 -0.683 RESID 72 (R): C 178.980 178.980 177.321 1.659 RESID 72 (R): CA 59.258 59.258 58.154 1.104 RESID 72 (R): CB 29.615 29.615 29.665 -0.050 RESID 72 (R): H 8.268 8.268 8.475 -0.207 RESID 73 (E): N 117.413 117.413 118.746 -1.333 RESID 73 (E): HA 3.929 3.929 4.238 -0.309 RESID 73 (E): CA 59.103 59.103 58.731 0.372 RESID 73 (E): CB 29.750 29.750 29.910 -0.160 RESID 73 (E): H 7.438 7.438 8.147 -0.709 RESID 74 (L): N 117.442 117.442 118.633 -1.191 RESID 74 (L): HA 3.906 3.906 4.166 -0.260 RESID 74 (L): C 179.405 179.405 179.235 0.170 RESID 74 (L): CA 57.395 57.395 55.723 1.672 RESID 74 (L): CB 41.861 41.861 40.582 1.279 RESID 74 (L): H 7.358 7.358 7.497 -0.139 RESID 75 (Y): N 115.237 115.237 116.375 -1.138 RESID 75 (Y): HA 4.036 4.036 4.470 -0.434 RESID 75 (Y): C 176.882 176.882 177.401 -0.519 RESID 75 (Y): CA 60.229 60.229 59.678 0.550 RESID 75 (Y): CB 39.484 39.484 37.349 2.135 RESID 75 (Y): H 8.088 8.088 7.732 0.356 RESID 76 (A): N 118.861 118.861 123.103 -4.242 RESID 76 (A): HA 3.948 3.948 4.516 -0.568 RESID 76 (A): C 178.170 178.170 177.881 0.289 RESID 76 (A): CA 54.270 54.270 53.337 0.934 RESID 76 (A): CB 18.494 18.494 19.514 -1.020 RESID 76 (A): H 7.793 7.793 7.561 0.232 RESID 77 (A): N 116.989 116.989 122.377 -5.388 RESID 77 (A): C 173.807 173.807 174.486 -0.679 RESID 77 (A): CA 49.652 49.652 49.632 0.021 RESID 77 (A): CB 19.173 19.173 19.793 -0.620 RESID 77 (A): H 6.639 6.639 7.664 -1.025 RESID 78 (P): HA 5.017 5.017 5.048 -0.031 RESID 78 (P): CA 61.518 61.518 62.963 -1.445 RESID 78 (P): CB 26.471 26.471 30.456 -3.985 RESID 79 (T): N 111.926 111.926 113.139 -1.213 RESID 79 (T): HA 4.384 4.384 4.549 -0.165 RESID 79 (T): C 172.978 172.978 174.232 -1.254 RESID 79 (T): CA 58.065 58.065 59.877 -1.812 RESID 79 (T): CB 72.268 72.268 72.148 0.120 RESID 79 (T): H 7.665 7.665 7.334 0.331 RESID 80 (L): N 123.225 123.225 125.079 -1.854 RESID 80 (L): HA 3.742 3.742 3.867 -0.125 RESID 80 (L): CA 58.162 58.162 58.234 -0.072 RESID 80 (L): CB 41.569 41.569 41.398 0.171 RESID 80 (L): H 9.616 9.616 8.639 0.977 RESID 81 (A): N 119.691 119.691 121.288 -1.597 RESID 81 (A): HA 4.145 4.145 3.889 0.256 RESID 81 (A): C 181.058 181.058 179.015 2.043 RESID 81 (A): CA 54.950 54.950 55.160 -0.210 RESID 81 (A): CB 18.381 18.381 18.020 0.361 RESID 81 (A): H 8.820 8.820 8.282 0.538 RESID 82 (A): N 122.226 122.226 120.827 1.399 RESID 82 (A): HA 4.220 4.220 4.240 -0.020 RESID 82 (A): C 181.840 181.840 179.721 2.119 RESID 82 (A): CA 54.843 54.843 54.450 0.393 RESID 82 (A): CB 19.041 19.041 18.445 0.597 RESID 82 (A): H 8.251 8.251 7.398 0.853 RESID 83 (W): N 123.378 123.378 119.500 3.878 RESID 83 (W): HA 4.535 4.535 4.284 0.251 RESID 83 (W): C 178.554 178.554 178.652 -0.098 RESID 83 (W): CA 59.569 59.569 59.758 -0.189 RESID 83 (W): CB 28.215 28.215 28.300 -0.085 RESID 83 (W): H 9.365 9.365 8.530 0.835 RESID 84 (N): N 118.259 118.259 117.676 0.583 RESID 84 (N): HA 4.617 4.617 4.241 0.376 RESID 84 (N): C 177.349 177.349 177.331 0.018 RESID 84 (N): CA 57.110 57.110 56.409 0.701 RESID 84 (N): CB 39.230 39.230 38.150 1.081 RESID 84 (N): H 9.144 9.144 8.607 0.537 RESID 85 (Q): N 116.239 116.239 118.545 -2.306 RESID 85 (Q): HA 4.005 4.005 4.048 -0.043 RESID 85 (Q): C 179.442 179.442 178.761 0.681 RESID 85 (Q): CA 58.775 58.775 58.034 0.741 RESID 85 (Q): CB 27.824 27.824 28.346 -0.522 RESID 85 (Q): H 7.498 7.498 7.530 -0.032 RESID 86 (L): N 121.605 121.605 121.132 0.473 RESID 86 (L): HA 4.040 4.040 3.958 0.082 RESID 86 (L): C 179.299 179.299 179.777 -0.478 RESID 86 (L): CA 57.983 57.983 57.850 0.133 RESID 86 (L): CB 41.896 41.896 41.810 0.086 RESID 86 (L): H 8.166 8.166 8.539 -0.373 RESID 87 (M): N 117.886 117.886 117.668 0.218 RESID 87 (M): HA 3.750 3.750 3.947 -0.197 RESID 87 (M): C 177.891 177.891 178.347 -0.456 RESID 87 (M): CA 59.509 59.509 59.220 0.289 RESID 87 (M): CB 34.881 34.881 32.504 2.377 RESID 87 (M): H 8.212 8.212 8.224 -0.012 RESID 88 (L): N 117.541 117.541 114.428 3.113 RESID 88 (L): HA 4.059 4.059 4.399 -0.340 RESID 88 (L): C 179.033 179.033 179.044 -0.011 RESID 88 (L): CA 57.182 57.182 58.239 -1.057 RESID 88 (L): CB 42.400 42.400 41.371 1.029 RESID 88 (L): H 7.893 7.893 8.024 -0.131 RESID 89 (S): N 113.194 113.194 112.746 0.448 RESID 89 (S): HA 4.036 4.036 4.595 -0.559 RESID 89 (S): C 174.880 174.880 174.587 0.293 RESID 89 (S): CA 59.957 59.957 58.541 1.416 RESID 89 (S): CB 63.956 63.956 64.539 -0.583 RESID 89 (S): H 7.951 7.951 7.777 0.174 RESID 90 (R): N 121.967 121.967 117.730 4.237 RESID 90 (R): HA 4.705 4.705 4.275 0.430 RESID 90 (R): C 175.626 175.626 175.389 0.237 RESID 90 (R): CA 53.937 53.937 56.705 -2.768 RESID 90 (R): CB 29.589 29.589 27.436 2.153 RESID 90 (R): H 7.913 7.913 8.005 -0.092 RESID 91 (S): N 117.139 117.139 109.581 7.558 RESID 91 (S): C 173.346 173.346 173.582 -0.236 RESID 91 (S): CA 57.077 57.077 59.571 -2.494 RESID 91 (S): CB 63.455 63.455 62.311 1.144 RESID 91 (S): H 7.731 7.731 8.104 -0.373 RESID 92 (P): HA 4.423 4.423 4.605 -0.182 RESID 92 (P): CA 63.392 63.392 63.809 -0.417 RESID 92 (P): CB 31.895 31.895 32.162 -0.267 N HA C CA CB H RESID 16 (R): -1.728 -0.088 ----- 0.734 0.363 -0.445 RESID 17 (H): -1.043 -0.045 ----- 1.024 -0.635 -0.010 RESID 18 (A): -0.698 -0.082 0.823 -0.101 0.661 0.839 RESID 19 (A): 1.638 0.215 ----- 0.471 -0.002 0.146 RESID 20 (D): 0.617 0.396 ----- 0.111 0.972 -0.238 RESID 21 (Y): -0.680 -0.033 -1.164 0.212 0.062 0.838 RESID 22 (Q): 1.021 -0.093 -0.446 0.891 -0.414 0.457 RESID 23 (Q): -0.207 0.006 -1.049 1.213 0.551 0.259 RESID 24 (L): -0.327 -0.181 ----- 1.485 0.040 -0.041 RESID 25 (R): -3.036 -0.090 -0.884 0.590 -0.002 -0.174 RESID 26 (E): -0.558 -0.224 ----- 0.901 0.407 0.204 RESID 27 (R): 1.238 -0.190 0.984 1.362 -0.350 0.599 RESID 28 (L): 1.183 -0.228 0.302 0.666 1.051 0.817 RESID 29 (I): -0.692 -0.321 0.241 1.959 0.428 0.300 RESID 30 (Q): -1.779 0.080 2.022 0.164 0.036 -0.284 RESID 31 (E): 2.015 -0.216 0.329 1.701 0.249 0.991 RESID 32 (L): -1.853 0.081 -1.213 -1.468 -1.028 -0.135 RESID 33 (N): -0.478 0.020 0.228 0.196 -0.556 0.022 RESID 34 (L): 0.170 -0.028 1.633 -0.549 0.360 0.061 RESID 35 (T): 2.656 0.084 ----- 0.394 -0.276 -0.033 RESID 36 (P): ----- -0.049 ----- 0.082 0.058 ----- RESID 37 (Q): -1.149 -0.239 ----- 1.794 -0.267 -0.192 RESID 38 (Q): -1.256 -0.238 -0.154 1.667 2.308 -0.482 RESID 39 (L): 5.436 -0.289 ----- 1.192 -1.603 0.171 RESID 40 (H): 4.349 -0.046 ----- -0.308 3.431 -0.356 RESID 42 (E): -4.141 0.250 ----- -1.302 0.100 0.237 RESID 43 (S): 2.865 -0.263 ----- 3.593 -1.122 -0.245 RESID 44 (N): 2.714 -0.646 -0.291 0.655 -0.129 0.284 RESID 45 (L): 1.780 -0.436 ----- -0.036 0.287 0.279 RESID 46 (I): 2.777 0.166 3.640 2.821 -0.062 -1.211 RESID 47 (Q): 4.368 -0.409 2.315 2.010 -1.615 0.462 RESID 48 (A): -3.672 -0.281 -0.140 2.413 -1.725 0.214 RESID 49 (G): -3.772 ----- 1.045 -0.344 ----- -0.853 RESID 50 (L): -4.312 -0.530 -1.456 1.565 -3.155 0.861 RESID 54 (R): -0.611 0.324 1.939 1.380 0.401 0.456 RESID 55 (L): 0.009 0.100 ----- 0.279 -0.093 0.458 RESID 56 (M): 2.060 0.147 ----- 0.251 0.426 -0.071 RESID 57 (R): -0.171 0.300 ----- 0.212 0.045 -0.045 RESID 58 (W): 2.053 0.421 ----- 2.183 -0.990 0.786 RESID 59 (L): 3.168 0.488 ----- 0.807 -0.012 0.134 RESID 60 (H): -1.161 0.226 ----- -0.434 -0.286 -0.350 RESID 61 (W): 0.804 -0.266 ----- 0.885 -0.505 0.075 RESID 62 (F): 6.911 -0.091 ----- 5.218 1.311 2.097 RESID 63 (R): -3.564 -0.227 2.198 0.973 -0.047 0.194 RESID 64 (K): 4.329 -0.125 0.472 0.789 0.219 0.601 RESID 65 (N): -0.219 -0.160 -1.961 1.089 0.580 -0.225 RESID 66 (G): -1.107 ----- ----- 0.511 ----- -0.060 RESID 67 (Y): 0.199 -0.004 ----- -0.607 -0.748 -0.042 RESID 68 (R): 0.488 -0.137 -0.208 -0.323 -0.668 -0.643 RESID 69 (L): -3.265 -0.595 -0.626 -0.318 -2.139 -0.640 RESID 70 (T): -9.032 0.022 ----- -1.467 1.676 -1.455 RESID 71 (L): -2.807 -0.111 0.082 -0.359 0.600 0.109 RESID 72 (R): -3.665 -0.683 1.659 1.104 -0.050 -0.207 RESID 73 (E): -1.333 -0.309 ----- 0.372 -0.160 -0.709 RESID 74 (L): -1.191 -0.260 0.170 1.672 1.279 -0.139 RESID 75 (Y): -1.138 -0.434 -0.519 0.550 2.135 0.356 RESID 76 (A): -4.242 -0.568 0.289 0.934 -1.020 0.232 RESID 77 (A): -5.388 ----- -0.679 0.021 -0.620 -1.025 RESID 78 (P): ----- -0.031 ----- -1.445 -3.985 ----- RESID 79 (T): -1.213 -0.165 -1.254 -1.812 0.120 0.331 RESID 80 (L): -1.854 -0.125 ----- -0.072 0.171 0.977 RESID 81 (A): -1.597 0.256 2.043 -0.210 0.361 0.538 RESID 82 (A): 1.399 -0.020 2.119 0.393 0.597 0.853 RESID 83 (W): 3.878 0.251 -0.098 -0.189 -0.085 0.835 RESID 84 (N): 0.583 0.376 0.018 0.701 1.081 0.537 RESID 85 (Q): -2.306 -0.043 0.681 0.741 -0.522 -0.032 RESID 86 (L): 0.473 0.082 -0.478 0.133 0.086 -0.373 RESID 87 (M): 0.218 -0.197 -0.456 0.289 2.377 -0.012 RESID 88 (L): 3.113 -0.340 -0.011 -1.057 1.029 -0.131 RESID 89 (S): 0.448 -0.559 0.293 1.416 -0.583 0.174 RESID 90 (R): 4.237 0.430 0.237 -2.768 2.153 -0.092 RESID 91 (S): 7.558 ----- -0.236 -2.494 1.144 -0.373 RESID 92 (P): ----- -0.182 ----- -0.417 -0.267 ----- DATA CS_STAT_INFO N RMS: 2.865 ppm Count: 71 Average Difference: -0.001 +/- 2.886 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 74 Average Difference: 0.074 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.189 ppm Count: 45 Average Difference: -0.273 +/- 1.171 ppm DATA CS_STAT_INFO CA RMS: 1.343 ppm Count: 74 Average Difference: -0.505 +/- 1.253 ppm DATA CS_STAT_INFO CB RMS: 1.146 ppm Count: 72 Average Difference: -0.033 +/- 1.153 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 71 Average Difference: -0.092 +/- 0.557 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.829 119.829 119.044 0.785 RESID 15 (N): HA 4.728 4.728 4.811 -0.083 RESID 15 (N): C 175.877 175.877 176.388 -0.511 RESID 15 (N): CA 53.570 53.570 52.466 1.104 RESID 15 (N): CB 38.660 38.660 38.772 -0.112 RESID 15 (N): H 8.415 8.415 8.362 0.053 RESID 16 (R): N 122.040 122.040 125.820 -3.780 RESID 16 (R): HA 4.218 4.218 4.114 0.104 RESID 16 (R): CA 57.723 57.723 57.264 0.459 RESID 16 (R): CB 30.262 30.262 29.661 0.601 RESID 16 (R): H 8.338 8.338 8.728 -0.390 RESID 17 (H): N 118.569 118.569 118.351 0.218 RESID 17 (H): HA 4.575 4.575 4.541 0.034 RESID 17 (H): CA 58.376 58.376 57.672 0.704 RESID 17 (H): CB 30.352 30.352 29.781 0.571 RESID 17 (H): H 8.390 8.390 7.764 0.626 RESID 18 (A): N 122.055 122.055 121.768 0.287 RESID 18 (A): HA 4.188 4.188 4.293 -0.105 RESID 18 (A): C 179.956 179.956 178.339 1.617 RESID 18 (A): CA 54.286 54.286 54.315 -0.028 RESID 18 (A): CB 18.815 18.815 18.446 0.369 RESID 18 (A): H 8.427 8.427 8.127 0.300 RESID 19 (A): N 122.616 122.616 121.230 1.386 RESID 19 (A): HA 4.276 4.276 4.242 0.034 RESID 19 (A): CA 55.050 55.050 54.699 0.351 RESID 19 (A): CB 18.336 18.336 18.639 -0.303 RESID 19 (A): H 8.397 8.397 7.579 0.818 RESID 20 (D): N 118.761 118.761 120.193 -1.432 RESID 20 (D): HA 4.832 4.832 4.523 0.309 RESID 20 (D): CA 56.649 56.649 57.406 -0.757 RESID 20 (D): CB 40.145 40.145 41.001 -0.856 RESID 20 (D): H 8.305 8.305 7.768 0.537 RESID 21 (Y): N 120.921 120.921 120.387 0.534 RESID 21 (Y): HA 4.055 4.055 4.193 -0.138 RESID 21 (Y): C 176.215 176.215 177.468 -1.253 RESID 21 (Y): CA 61.890 61.890 61.974 -0.084 RESID 21 (Y): CB 38.556 38.556 38.473 0.083 RESID 21 (Y): H 8.662 8.662 8.054 0.608 RESID 22 (Q): N 117.709 117.709 118.214 -0.505 RESID 22 (Q): HA 3.830 3.830 3.759 0.071 RESID 22 (Q): C 178.263 178.263 178.246 0.017 RESID 22 (Q): CA 59.121 59.121 58.564 0.557 RESID 22 (Q): CB 27.518 27.518 28.114 -0.596 RESID 22 (Q): H 8.230 8.230 7.972 0.258 RESID 23 (Q): N 118.536 118.536 119.635 -1.099 RESID 23 (Q): HA 4.098 4.098 4.048 0.050 RESID 23 (Q): C 177.480 177.480 178.678 -1.198 RESID 23 (Q): CA 59.071 59.071 58.825 0.245 RESID 23 (Q): CB 28.888 28.888 28.824 0.064 RESID 23 (Q): H 7.998 7.998 7.860 0.138 RESID 24 (L): N 121.913 121.913 121.304 0.609 RESID 24 (L): HA 3.439 3.439 3.230 0.209 RESID 24 (L): CA 58.095 58.095 57.511 0.584 RESID 24 (L): CB 41.718 41.718 41.789 -0.071 RESID 24 (L): H 8.015 8.015 8.385 -0.370 RESID 25 (R): N 116.667 116.667 118.494 -1.827 RESID 25 (R): HA 3.397 3.397 3.588 -0.191 RESID 25 (R): C 177.480 177.480 178.622 -1.142 RESID 25 (R): CA 60.240 60.240 59.459 0.781 RESID 25 (R): CB 29.861 29.861 29.838 0.023 RESID 25 (R): H 7.973 7.973 7.677 0.296 RESID 26 (E): N 115.926 115.926 116.943 -1.017 RESID 26 (E): HA 3.830 3.830 4.062 -0.232 RESID 26 (E): CA 59.525 59.525 58.282 1.243 RESID 26 (E): CB 29.410 29.410 28.955 0.455 RESID 26 (E): H 8.145 8.145 7.724 0.421 RESID 27 (R): N 118.785 118.785 119.136 -0.351 RESID 27 (R): HA 4.141 4.141 4.264 -0.123 RESID 27 (R): C 179.270 179.270 178.828 0.442 RESID 27 (R): CA 59.030 59.030 58.340 0.690 RESID 27 (R): CB 30.091 30.091 30.024 0.067 RESID 27 (R): H 8.265 8.265 7.595 0.670 RESID 28 (L): N 122.113 122.113 120.754 1.359 RESID 28 (L): HA 4.101 4.101 4.106 -0.005 RESID 28 (L): C 178.766 178.766 178.626 0.140 RESID 28 (L): CA 58.589 58.589 57.794 0.795 RESID 28 (L): CB 42.536 42.536 41.407 1.129 RESID 28 (L): H 8.384 8.384 7.396 0.988 RESID 29 (I): N 117.570 117.570 117.813 -0.243 RESID 29 (I): HA 3.340 3.340 3.662 -0.322 RESID 29 (I): C 177.984 177.984 177.779 0.205 RESID 29 (I): CA 66.197 66.197 63.825 2.372 RESID 29 (I): CB 37.796 37.796 37.309 0.487 RESID 29 (I): H 7.905 7.905 7.350 0.555 RESID 30 (Q): N 116.386 116.386 118.154 -1.768 RESID 30 (Q): HA 4.161 4.161 3.975 0.186 RESID 30 (Q): C 179.376 179.376 177.880 1.496 RESID 30 (Q): CA 58.432 58.432 58.975 -0.543 RESID 30 (Q): CB 28.722 28.722 28.342 0.380 RESID 30 (Q): H 7.282 7.282 7.750 -0.468 RESID 31 (E): N 120.289 120.289 117.242 3.047 RESID 31 (E): HA 4.030 4.030 4.180 -0.150 RESID 31 (E): C 178.395 178.395 177.938 0.457 RESID 31 (E): CA 59.393 59.393 57.543 1.850 RESID 31 (E): CB 30.477 30.477 29.933 0.544 RESID 31 (E): H 8.811 8.811 7.832 0.979 RESID 32 (L): N 115.140 115.140 117.525 -2.385 RESID 32 (L): HA 4.382 4.382 4.291 0.091 RESID 32 (L): C 176.138 176.138 176.792 -0.654 RESID 32 (L): CA 54.115 54.115 54.905 -0.790 RESID 32 (L): CB 41.350 41.350 42.361 -1.010 RESID 32 (L): H 8.104 8.104 7.735 0.369 RESID 33 (N): N 116.740 116.740 116.396 0.344 RESID 33 (N): HA 4.451 4.451 4.373 0.078 RESID 33 (N): C 174.288 174.288 174.093 0.195 RESID 33 (N): CA 53.952 53.952 53.923 0.029 RESID 33 (N): CB 36.926 36.926 37.628 -0.702 RESID 33 (N): H 7.790 7.790 7.718 0.072 RESID 34 (L): N 117.167 117.167 119.113 -1.946 RESID 34 (L): HA 4.807 4.807 4.731 0.076 RESID 34 (L): C 176.540 176.540 175.039 1.501 RESID 34 (L): CA 53.113 53.113 52.426 0.687 RESID 34 (L): CB 44.723 44.723 45.474 -0.751 RESID 34 (L): H 7.743 7.743 7.745 -0.002 RESID 35 (T): N 110.801 110.801 109.667 1.134 RESID 35 (T): HA 4.806 4.806 4.799 0.007 RESID 35 (T): CA 59.532 59.532 57.756 1.776 RESID 35 (T): CB 68.634 68.634 69.368 -0.734 RESID 35 (T): H 7.991 7.991 7.819 0.172 RESID 36 (P): HA 4.077 4.077 4.108 -0.031 RESID 36 (P): CA 65.653 65.653 65.439 0.214 RESID 36 (P): CB 31.762 31.762 31.858 -0.096 RESID 37 (Q): N 112.861 112.861 115.431 -2.570 RESID 37 (Q): HA 4.097 4.097 4.340 -0.243 RESID 37 (Q): CA 57.896 57.896 56.006 1.890 RESID 37 (Q): CB 27.971 27.971 28.101 -0.129 RESID 37 (Q): H 7.998 7.998 8.274 -0.276 RESID 38 (Q): N 116.463 116.463 117.869 -1.406 RESID 38 (Q): HA 4.184 4.184 4.503 -0.319 RESID 38 (Q): C 175.595 175.595 175.743 -0.148 RESID 38 (Q): CA 56.420 56.420 54.859 1.561 RESID 38 (Q): CB 31.149 31.149 29.355 1.794 RESID 38 (Q): H 7.654 7.654 8.074 -0.420 RESID 39 (L): N 120.715 120.715 116.287 4.428 RESID 39 (L): HA 4.379 4.379 4.574 -0.195 RESID 39 (L): CA 53.979 53.979 52.807 1.172 RESID 39 (L): CB 41.823 41.823 42.675 -0.852 RESID 39 (L): H 7.268 7.268 7.157 0.111 RESID 40 (H): N 124.732 124.732 119.500 5.232 RESID 40 (H): HA 4.830 4.830 4.944 -0.114 RESID 40 (H): CA 54.768 54.768 54.941 -0.173 RESID 40 (H): CB 31.330 31.330 28.530 2.800 RESID 40 (H): H 8.170 8.170 8.547 -0.377 RESID 42 (E): N 113.740 113.740 118.448 -4.708 RESID 42 (E): HA 4.543 4.543 4.336 0.207 RESID 42 (E): CA 55.317 55.317 56.947 -1.630 RESID 42 (E): CB 29.196 29.196 29.011 0.185 RESID 42 (E): H 8.805 8.805 8.769 0.036 RESID 43 (S): N 118.020 118.020 115.861 2.159 RESID 43 (S): HA 4.088 4.088 4.393 -0.305 RESID 43 (S): CA 60.206 60.206 57.455 2.751 RESID 43 (S): CB 62.807 62.807 64.752 -1.945 RESID 43 (S): H 7.472 7.472 7.716 -0.244 RESID 44 (N): N 123.274 123.274 119.497 3.777 RESID 44 (N): HA 4.394 4.394 4.855 -0.461 RESID 44 (N): C 176.885 176.885 177.062 -0.177 RESID 44 (N): CA 54.003 54.003 53.569 0.434 RESID 44 (N): CB 38.449 38.449 38.623 -0.174 RESID 44 (N): H 8.800 8.800 8.474 0.326 RESID 45 (L): N 128.761 128.761 126.996 1.765 RESID 45 (L): HA 3.745 3.745 4.191 -0.446 RESID 45 (L): CA 57.144 57.144 57.028 0.117 RESID 45 (L): CB 42.295 42.295 42.009 0.286 RESID 45 (L): H 9.382 9.382 9.108 0.274 RESID 46 (I): N 119.381 119.381 116.563 2.818 RESID 46 (I): HA 4.263 4.263 4.148 0.115 RESID 46 (I): C 180.905 180.905 177.279 3.626 RESID 46 (I): CA 63.686 63.686 61.400 2.286 RESID 46 (I): CB 36.706 36.706 36.751 -0.045 RESID 46 (I): H 7.672 7.672 8.274 -0.602 RESID 47 (Q): N 121.800 121.800 116.864 4.936 RESID 47 (Q): HA 4.003 4.003 4.415 -0.412 RESID 47 (Q): C 177.706 177.706 175.541 2.165 RESID 47 (Q): CA 58.241 58.241 56.158 2.083 RESID 47 (Q): CB 28.030 28.030 29.468 -1.438 RESID 47 (Q): H 8.157 8.157 7.795 0.362 RESID 48 (A): N 117.705 117.705 121.908 -4.203 RESID 48 (A): HA 4.267 4.267 4.472 -0.205 RESID 48 (A): C 176.646 176.646 176.248 0.398 RESID 48 (A): CA 52.724 52.724 50.248 2.476 RESID 48 (A): CB 18.615 18.615 21.075 -2.459 RESID 48 (A): H 7.441 7.441 7.439 0.002 RESID 49 (G): N 102.970 102.970 107.806 -4.836 RESID 49 (G): C 174.493 174.493 174.099 0.394 RESID 49 (G): CA 44.972 44.972 45.277 -0.305 RESID 49 (G): H 7.459 7.459 8.540 -1.081 RESID 50 (L): N 123.062 123.062 127.255 -4.193 RESID 50 (L): HA 4.251 4.251 4.715 -0.464 RESID 50 (L): C 173.497 173.497 174.815 -1.318 RESID 50 (L): CA 56.214 56.214 54.557 1.657 RESID 50 (L): CB 41.778 41.778 45.173 -3.395 RESID 50 (L): H 8.543 8.543 7.760 0.783 RESID 54 (R): N 121.206 121.206 122.155 -0.949 RESID 54 (R): HA 4.091 4.091 3.933 0.159 RESID 54 (R): C 179.604 179.604 177.657 1.947 RESID 54 (R): CA 59.590 59.590 57.779 1.811 RESID 54 (R): CB 30.619 30.619 30.463 0.156 RESID 54 (R): H 8.456 8.456 8.121 0.335 RESID 55 (L): N 121.118 121.118 121.621 -0.503 RESID 55 (L): HA 4.390 4.390 4.377 0.013 RESID 55 (L): CA 59.006 59.006 58.701 0.305 RESID 55 (L): CB 41.668 41.668 41.833 -0.165 RESID 55 (L): H 9.057 9.057 8.550 0.507 RESID 56 (M): N 118.071 118.071 115.176 2.895 RESID 56 (M): HA 4.282 4.282 4.214 0.068 RESID 56 (M): CA 58.015 58.015 57.305 0.710 RESID 56 (M): CB 31.403 31.403 31.120 0.283 RESID 56 (M): H 7.954 7.954 8.160 -0.206 RESID 57 (R): N 119.697 119.697 120.024 -0.327 RESID 57 (R): HA 4.098 4.098 3.794 0.304 RESID 57 (R): CA 59.793 59.793 59.610 0.183 RESID 57 (R): CB 29.477 29.477 29.631 -0.154 RESID 57 (R): H 7.616 7.616 7.559 0.057 RESID 58 (W): N 121.853 121.853 120.331 1.522 RESID 58 (W): HA 4.469 4.469 4.089 0.380 RESID 58 (W): CA 61.003 61.003 59.102 1.901 RESID 58 (W): CB 28.280 28.280 29.248 -0.968 RESID 58 (W): H 8.228 8.228 7.624 0.604 RESID 59 (L): N 121.724 121.724 117.536 4.188 RESID 59 (L): HA 4.263 4.263 3.859 0.404 RESID 59 (L): CA 58.987 58.987 58.174 0.813 RESID 59 (L): CB 40.871 40.871 40.970 -0.099 RESID 59 (L): H 8.654 8.654 7.602 1.052 RESID 60 (H): N 117.030 117.030 117.584 -0.554 RESID 60 (H): HA 4.377 4.377 4.298 0.079 RESID 60 (H): CA 59.804 59.804 59.629 0.175 RESID 60 (H): CB 29.929 29.929 30.374 -0.445 RESID 60 (H): H 7.916 7.916 7.283 0.633 RESID 61 (W): N 123.142 123.142 121.612 1.530 RESID 61 (W): HA 4.013 4.013 4.313 -0.300 RESID 61 (W): CA 62.607 62.607 61.118 1.489 RESID 61 (W): CB 28.767 28.767 29.738 -0.970 RESID 61 (W): H 8.120 8.120 8.059 0.061 RESID 62 (F): N 120.033 120.033 115.730 4.303 RESID 62 (F): HA 4.195 4.195 4.825 -0.630 RESID 62 (F): CA 63.686 63.686 58.138 5.548 RESID 62 (F): CB 38.673 38.673 37.410 1.263 RESID 62 (F): H 9.446 9.446 7.741 1.705 RESID 63 (R): N 118.582 118.582 122.130 -3.548 RESID 63 (R): HA 4.254 4.254 4.116 0.138 RESID 63 (R): C 181.343 181.343 178.105 3.238 RESID 63 (R): CA 59.341 59.341 58.857 0.484 RESID 63 (R): CB 29.657 29.657 29.527 0.130 RESID 63 (R): H 8.681 8.681 7.939 0.742 RESID 64 (K): N 122.757 122.757 118.311 4.446 RESID 64 (K): HA 4.029 4.029 4.107 -0.078 RESID 64 (K): C 177.573 177.573 177.240 0.333 RESID 64 (K): CA 58.695 58.695 58.283 0.412 RESID 64 (K): CB 31.428 31.428 31.252 0.176 RESID 64 (K): H 8.676 8.676 7.800 0.876 RESID 65 (N): N 115.716 115.716 115.514 0.202 RESID 65 (N): HA 4.538 4.538 4.584 -0.046 RESID 65 (N): C 173.440 173.440 175.013 -1.573 RESID 65 (N): CA 53.719 53.719 52.282 1.437 RESID 65 (N): CB 39.000 39.000 38.479 0.521 RESID 65 (N): H 7.234 7.234 7.946 -0.712 RESID 66 (G): N 105.195 105.195 106.285 -1.090 RESID 66 (G): CA 45.537 45.537 44.945 0.592 RESID 66 (G): H 7.596 7.596 7.764 -0.168 RESID 67 (Y): N 119.719 119.719 120.882 -1.163 RESID 67 (Y): HA 4.554 4.554 4.360 0.194 RESID 67 (Y): CA 57.807 57.807 58.936 -1.129 RESID 67 (Y): CB 38.500 38.500 38.349 0.151 RESID 67 (Y): H 8.237 8.237 7.475 0.762 RESID 68 (R): N 125.606 125.606 126.703 -1.097 RESID 68 (R): HA 4.389 4.389 4.486 -0.097 RESID 68 (R): C 174.559 174.559 175.299 -0.740 RESID 68 (R): CA 55.676 55.676 55.814 -0.138 RESID 68 (R): CB 28.482 28.482 29.035 -0.553 RESID 68 (R): H 8.530 8.530 8.799 -0.269 RESID 69 (L): N 122.142 122.142 124.704 -2.562 RESID 69 (L): HA 4.713 4.713 4.745 -0.032 RESID 69 (L): C 175.706 175.706 176.467 -0.761 RESID 69 (L): CA 53.341 53.341 53.609 -0.268 RESID 69 (L): CB 44.311 44.311 44.762 -0.451 RESID 69 (L): H 7.407 7.407 7.835 -0.428 RESID 70 (T): N 109.735 109.735 118.086 -8.351 RESID 70 (T): HA 4.722 4.722 4.444 0.278 RESID 70 (T): CA 59.424 59.424 60.979 -1.555 RESID 70 (T): CB 72.076 72.076 70.067 2.009 RESID 70 (T): H 8.152 8.152 8.517 -0.365 RESID 71 (L): N 122.488 122.488 123.072 -0.584 RESID 71 (L): HA 3.876 3.876 4.212 -0.336 RESID 71 (L): C 178.622 178.622 178.649 -0.027 RESID 71 (L): CA 58.343 58.343 57.151 1.192 RESID 71 (L): CB 41.866 41.866 41.373 0.493 RESID 71 (L): H 8.820 8.820 8.457 0.363 RESID 72 (R): N 115.907 115.907 120.320 -4.413 RESID 72 (R): HA 3.779 3.779 4.149 -0.370 RESID 72 (R): C 178.980 178.980 178.223 0.757 RESID 72 (R): CA 59.258 59.258 59.804 -0.546 RESID 72 (R): CB 29.615 29.615 29.948 -0.333 RESID 72 (R): H 8.268 8.268 8.453 -0.185 RESID 73 (E): N 117.413 117.413 118.160 -0.747 RESID 73 (E): HA 3.929 3.929 4.084 -0.155 RESID 73 (E): CA 59.103 59.103 59.560 -0.457 RESID 73 (E): CB 29.750 29.750 28.689 1.061 RESID 73 (E): H 7.438 7.438 8.309 -0.871 RESID 74 (L): N 117.442 117.442 117.410 0.032 RESID 74 (L): HA 3.906 3.906 4.372 -0.466 RESID 74 (L): C 179.405 179.405 177.894 1.511 RESID 74 (L): CA 57.395 57.395 56.204 1.191 RESID 74 (L): CB 41.861 41.861 41.212 0.649 RESID 74 (L): H 7.358 7.358 7.510 -0.152 RESID 75 (Y): N 115.237 115.237 117.994 -2.757 RESID 75 (Y): HA 4.036 4.036 4.516 -0.480 RESID 75 (Y): C 176.882 176.882 177.656 -0.774 RESID 75 (Y): CA 60.229 60.229 60.318 -0.089 RESID 75 (Y): CB 39.484 39.484 38.635 0.849 RESID 75 (Y): H 8.088 8.088 7.455 0.633 RESID 76 (A): N 118.861 118.861 121.371 -2.510 RESID 76 (A): HA 3.948 3.948 4.327 -0.379 RESID 76 (A): C 178.170 178.170 177.334 0.836 RESID 76 (A): CA 54.270 54.270 53.611 0.659 RESID 76 (A): CB 18.494 18.494 19.568 -1.074 RESID 76 (A): H 7.793 7.793 8.344 -0.551 RESID 77 (A): N 116.989 116.989 120.578 -3.589 RESID 77 (A): C 173.807 173.807 174.536 -0.729 RESID 77 (A): CA 49.652 49.652 49.693 -0.041 RESID 77 (A): CB 19.173 19.173 19.506 -0.333 RESID 77 (A): H 6.639 6.639 7.776 -1.137 RESID 78 (P): HA 5.017 5.017 5.100 -0.083 RESID 78 (P): CA 61.518 61.518 62.770 -1.252 RESID 78 (P): CB 26.471 26.471 30.332 -3.861 RESID 79 (T): N 111.926 111.926 112.665 -0.739 RESID 79 (T): HA 4.384 4.384 4.406 -0.022 RESID 79 (T): C 172.978 172.978 174.614 -1.636 RESID 79 (T): CA 58.065 58.065 59.904 -1.839 RESID 79 (T): CB 72.268 72.268 72.249 0.019 RESID 79 (T): H 7.665 7.665 7.293 0.372 RESID 80 (L): N 123.225 123.225 124.796 -1.571 RESID 80 (L): HA 3.742 3.742 3.917 -0.175 RESID 80 (L): CA 58.162 58.162 58.367 -0.205 RESID 80 (L): CB 41.569 41.569 41.346 0.223 RESID 80 (L): H 9.616 9.616 8.804 0.812 RESID 81 (A): N 119.691 119.691 121.741 -2.050 RESID 81 (A): HA 4.145 4.145 3.949 0.196 RESID 81 (A): C 181.058 181.058 179.093 1.965 RESID 81 (A): CA 54.950 54.950 55.056 -0.106 RESID 81 (A): CB 18.381 18.381 18.168 0.213 RESID 81 (A): H 8.820 8.820 8.436 0.384 RESID 82 (A): N 122.226 122.226 120.331 1.895 RESID 82 (A): HA 4.220 4.220 4.269 -0.049 RESID 82 (A): C 181.840 181.840 179.825 2.015 RESID 82 (A): CA 54.843 54.843 54.320 0.523 RESID 82 (A): CB 19.041 19.041 18.608 0.433 RESID 82 (A): H 8.251 8.251 7.441 0.810 RESID 83 (W): N 123.378 123.378 119.286 4.092 RESID 83 (W): HA 4.535 4.535 4.301 0.234 RESID 83 (W): C 178.554 178.554 178.270 0.284 RESID 83 (W): CA 59.569 59.569 58.096 1.473 RESID 83 (W): CB 28.215 28.215 28.253 -0.038 RESID 83 (W): H 9.365 9.365 8.325 1.040 RESID 84 (N): N 118.259 118.259 117.866 0.393 RESID 84 (N): HA 4.617 4.617 3.890 0.727 RESID 84 (N): C 177.349 177.349 177.035 0.314 RESID 84 (N): CA 57.110 57.110 56.019 1.091 RESID 84 (N): CB 39.230 39.230 37.915 1.315 RESID 84 (N): H 9.144 9.144 8.619 0.525 RESID 85 (Q): N 116.239 116.239 119.589 -3.350 RESID 85 (Q): HA 4.005 4.005 4.041 -0.036 RESID 85 (Q): C 179.442 179.442 177.782 1.660 RESID 85 (Q): CA 58.775 58.775 58.350 0.425 RESID 85 (Q): CB 27.824 27.824 28.195 -0.371 RESID 85 (Q): H 7.498 7.498 7.441 0.057 RESID 86 (L): N 121.605 121.605 119.347 2.258 RESID 86 (L): HA 4.040 4.040 3.985 0.055 RESID 86 (L): C 179.299 179.299 179.448 -0.149 RESID 86 (L): CA 57.983 57.983 57.669 0.314 RESID 86 (L): CB 41.896 41.896 41.588 0.308 RESID 86 (L): H 8.166 8.166 7.339 0.827 RESID 87 (M): N 117.886 117.886 114.465 3.421 RESID 87 (M): HA 3.750 3.750 4.212 -0.462 RESID 87 (M): C 177.891 177.891 178.088 -0.197 RESID 87 (M): CA 59.509 59.509 56.893 2.616 RESID 87 (M): CB 34.881 34.881 31.917 2.964 RESID 87 (M): H 8.212 8.212 7.881 0.331 RESID 88 (L): N 117.541 117.541 118.751 -1.210 RESID 88 (L): HA 4.059 4.059 4.167 -0.108 RESID 88 (L): C 179.033 179.033 178.500 0.533 RESID 88 (L): CA 57.182 57.182 56.923 0.259 RESID 88 (L): CB 42.400 42.400 42.349 0.051 RESID 88 (L): H 7.893 7.893 7.674 0.219 RESID 89 (S): N 113.194 113.194 112.711 0.483 RESID 89 (S): HA 4.036 4.036 4.457 -0.421 RESID 89 (S): C 174.880 174.880 175.160 -0.280 RESID 89 (S): CA 59.957 59.957 60.599 -0.642 RESID 89 (S): CB 63.956 63.956 64.524 -0.568 RESID 89 (S): H 7.951 7.951 8.315 -0.364 RESID 90 (R): N 121.967 121.967 116.094 5.873 RESID 90 (R): HA 4.705 4.705 3.984 0.721 RESID 90 (R): C 175.626 175.626 176.008 -0.382 RESID 90 (R): CA 53.937 53.937 57.956 -4.019 RESID 90 (R): CB 29.589 29.589 27.740 1.849 RESID 90 (R): H 7.913 7.913 9.115 -1.202 RESID 91 (S): N 117.139 117.139 114.710 2.429 RESID 91 (S): C 173.346 173.346 173.470 -0.124 RESID 91 (S): CA 57.077 57.077 59.927 -2.850 RESID 91 (S): CB 63.455 63.455 62.306 1.149 RESID 91 (S): H 7.731 7.731 7.984 -0.253 RESID 92 (P): HA 4.423 4.423 4.506 -0.083 RESID 92 (P): CA 63.392 63.392 64.028 -0.636 RESID 92 (P): CB 31.895 31.895 31.917 -0.022 N HA C CA CB H RESID 16 (R): -3.780 0.104 ----- 0.459 0.601 -0.390 RESID 17 (H): 0.218 0.034 ----- 0.704 0.571 0.626 RESID 18 (A): 0.287 -0.105 1.617 -0.028 0.369 0.300 RESID 19 (A): 1.386 0.034 ----- 0.351 -0.303 0.818 RESID 20 (D): -1.432 0.309 ----- -0.757 -0.856 0.537 RESID 21 (Y): 0.534 -0.138 -1.253 -0.084 0.083 0.608 RESID 22 (Q): -0.505 0.071 0.017 0.557 -0.596 0.258 RESID 23 (Q): -1.099 0.050 -1.198 0.245 0.064 0.138 RESID 24 (L): 0.609 0.209 ----- 0.584 -0.071 -0.370 RESID 25 (R): -1.827 -0.191 -1.142 0.781 0.023 0.296 RESID 26 (E): -1.017 -0.232 ----- 1.243 0.455 0.421 RESID 27 (R): -0.351 -0.123 0.442 0.690 0.067 0.670 RESID 28 (L): 1.359 -0.005 0.140 0.795 1.129 0.988 RESID 29 (I): -0.243 -0.322 0.205 2.372 0.487 0.555 RESID 30 (Q): -1.768 0.186 1.496 -0.543 0.380 -0.468 RESID 31 (E): 3.047 -0.150 0.457 1.850 0.544 0.979 RESID 32 (L): -2.385 0.091 -0.654 -0.790 -1.010 0.369 RESID 33 (N): 0.344 0.078 0.195 0.029 -0.702 0.072 RESID 34 (L): -1.946 0.076 1.501 0.687 -0.751 -0.002 RESID 35 (T): 1.134 0.007 ----- 1.776 -0.734 0.172 RESID 36 (P): ----- -0.031 ----- 0.214 -0.096 ----- RESID 37 (Q): -2.570 -0.243 ----- 1.890 -0.129 -0.276 RESID 38 (Q): -1.406 -0.319 -0.148 1.561 1.794 -0.420 RESID 39 (L): 4.428 -0.195 ----- 1.172 -0.852 0.111 RESID 40 (H): 5.232 -0.114 ----- -0.173 2.800 -0.377 RESID 42 (E): -4.708 0.207 ----- -1.630 0.185 0.036 RESID 43 (S): 2.159 -0.305 ----- 2.751 -1.945 -0.244 RESID 44 (N): 3.777 -0.461 -0.177 0.434 -0.174 0.326 RESID 45 (L): 1.765 -0.446 ----- 0.117 0.286 0.274 RESID 46 (I): 2.818 0.115 3.626 2.286 -0.045 -0.602 RESID 47 (Q): 4.936 -0.412 2.165 2.083 -1.438 0.362 RESID 48 (A): -4.203 -0.205 0.398 2.476 -2.459 0.002 RESID 49 (G): -4.836 ----- 0.394 -0.305 ----- -1.081 RESID 50 (L): -4.193 -0.464 -1.318 1.657 -3.395 0.783 RESID 54 (R): -0.949 0.159 1.947 1.811 0.156 0.335 RESID 55 (L): -0.503 0.013 ----- 0.305 -0.165 0.507 RESID 56 (M): 2.895 0.068 ----- 0.710 0.283 -0.206 RESID 57 (R): -0.327 0.304 ----- 0.183 -0.154 0.057 RESID 58 (W): 1.522 0.380 ----- 1.901 -0.968 0.604 RESID 59 (L): 4.188 0.404 ----- 0.813 -0.099 1.052 RESID 60 (H): -0.554 0.079 ----- 0.175 -0.445 0.633 RESID 61 (W): 1.530 -0.300 ----- 1.489 -0.970 0.061 RESID 62 (F): 4.303 -0.630 ----- 5.548 1.263 1.705 RESID 63 (R): -3.548 0.138 3.238 0.484 0.130 0.742 RESID 64 (K): 4.446 -0.078 0.333 0.412 0.176 0.876 RESID 65 (N): 0.202 -0.046 -1.573 1.437 0.521 -0.712 RESID 66 (G): -1.090 ----- ----- 0.592 ----- -0.168 RESID 67 (Y): -1.163 0.194 ----- -1.129 0.151 0.762 RESID 68 (R): -1.097 -0.097 -0.740 -0.138 -0.553 -0.269 RESID 69 (L): -2.562 -0.032 -0.761 -0.268 -0.451 -0.428 RESID 70 (T): -8.351 0.278 ----- -1.555 2.009 -0.365 RESID 71 (L): -0.584 -0.336 -0.027 1.192 0.493 0.363 RESID 72 (R): -4.413 -0.370 0.757 -0.546 -0.333 -0.185 RESID 73 (E): -0.747 -0.155 ----- -0.457 1.061 -0.871 RESID 74 (L): 0.032 -0.466 1.511 1.191 0.649 -0.152 RESID 75 (Y): -2.757 -0.480 -0.774 -0.089 0.849 0.633 RESID 76 (A): -2.510 -0.379 0.836 0.659 -1.074 -0.551 RESID 77 (A): -3.589 ----- -0.729 -0.041 -0.333 -1.137 RESID 78 (P): ----- -0.083 ----- -1.252 -3.861 ----- RESID 79 (T): -0.739 -0.022 -1.636 -1.839 0.019 0.372 RESID 80 (L): -1.571 -0.175 ----- -0.205 0.223 0.812 RESID 81 (A): -2.050 0.196 1.965 -0.106 0.213 0.384 RESID 82 (A): 1.895 -0.049 2.015 0.523 0.433 0.810 RESID 83 (W): 4.092 0.234 0.284 1.473 -0.038 1.040 RESID 84 (N): 0.393 0.727 0.314 1.091 1.315 0.525 RESID 85 (Q): -3.350 -0.036 1.660 0.425 -0.371 0.057 RESID 86 (L): 2.258 0.055 -0.149 0.314 0.308 0.827 RESID 87 (M): 3.421 -0.462 -0.197 2.616 2.964 0.331 RESID 88 (L): -1.210 -0.108 0.533 0.259 0.051 0.219 RESID 89 (S): 0.483 -0.421 -0.280 -0.642 -0.568 -0.364 RESID 90 (R): 5.873 0.721 -0.382 -4.019 1.849 -1.202 RESID 91 (S): 2.429 ----- -0.124 -2.850 1.149 -0.253 RESID 92 (P): ----- -0.083 ----- -0.636 -0.022 ----- DATA CS_STAT_INFO N RMS: 2.782 ppm Count: 71 Average Difference: 0.101 +/- 2.800 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 74 Average Difference: 0.039 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.241 ppm Count: 45 Average Difference: -0.317 +/- 1.214 ppm DATA CS_STAT_INFO CA RMS: 1.420 ppm Count: 74 Average Difference: -0.492 +/- 1.341 ppm DATA CS_STAT_INFO CB RMS: 1.092 ppm Count: 72 Average Difference: -0.000 +/- 1.099 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 71 Average Difference: -0.174 +/- 0.570 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.829 119.829 115.223 4.606 RESID 15 (N): HA 4.728 4.728 4.910 -0.182 RESID 15 (N): C 175.877 175.877 176.185 -0.308 RESID 15 (N): CA 53.570 53.570 52.034 1.536 RESID 15 (N): CB 38.660 38.660 40.550 -1.890 RESID 15 (N): H 8.415 8.415 8.351 0.064 RESID 16 (R): N 122.040 122.040 123.695 -1.655 RESID 16 (R): HA 4.218 4.218 4.319 -0.101 RESID 16 (R): CA 57.723 57.723 57.147 0.576 RESID 16 (R): CB 30.262 30.262 29.853 0.409 RESID 16 (R): H 8.338 8.338 9.020 -0.682 RESID 17 (H): N 118.569 118.569 119.417 -0.848 RESID 17 (H): HA 4.575 4.575 4.592 -0.017 RESID 17 (H): CA 58.376 58.376 57.142 1.234 RESID 17 (H): CB 30.352 30.352 30.306 0.046 RESID 17 (H): H 8.390 8.390 8.260 0.130 RESID 18 (A): N 122.055 122.055 122.169 -0.114 RESID 18 (A): HA 4.188 4.188 4.090 0.098 RESID 18 (A): C 179.956 179.956 178.328 1.628 RESID 18 (A): CA 54.286 54.286 54.335 -0.049 RESID 18 (A): CB 18.815 18.815 18.116 0.700 RESID 18 (A): H 8.427 8.427 7.914 0.513 RESID 19 (A): N 122.616 122.616 120.819 1.797 RESID 19 (A): HA 4.276 4.276 3.971 0.305 RESID 19 (A): CA 55.050 55.050 54.403 0.647 RESID 19 (A): CB 18.336 18.336 18.243 0.093 RESID 19 (A): H 8.397 8.397 8.224 0.173 RESID 20 (D): N 118.761 118.761 119.970 -1.209 RESID 20 (D): HA 4.832 4.832 4.154 0.678 RESID 20 (D): CA 56.649 56.649 58.409 -1.760 RESID 20 (D): CB 40.145 40.145 40.377 -0.232 RESID 20 (D): H 8.305 8.305 8.413 -0.108 RESID 21 (Y): N 120.921 120.921 119.479 1.442 RESID 21 (Y): HA 4.055 4.055 4.034 0.021 RESID 21 (Y): C 176.215 176.215 177.373 -1.158 RESID 21 (Y): CA 61.890 61.890 61.205 0.685 RESID 21 (Y): CB 38.556 38.556 38.260 0.296 RESID 21 (Y): H 8.662 8.662 7.721 0.941 RESID 22 (Q): N 117.709 117.709 116.837 0.872 RESID 22 (Q): HA 3.830 3.830 3.641 0.189 RESID 22 (Q): C 178.263 178.263 178.410 -0.147 RESID 22 (Q): CA 59.121 59.121 58.492 0.629 RESID 22 (Q): CB 27.518 27.518 28.006 -0.489 RESID 22 (Q): H 8.230 8.230 7.872 0.358 RESID 23 (Q): N 118.536 118.536 119.481 -0.945 RESID 23 (Q): HA 4.098 4.098 4.098 -0.000 RESID 23 (Q): C 177.480 177.480 178.387 -0.907 RESID 23 (Q): CA 59.071 59.071 58.190 0.881 RESID 23 (Q): CB 28.888 28.888 28.973 -0.085 RESID 23 (Q): H 7.998 7.998 7.609 0.389 RESID 24 (L): N 121.913 121.913 121.559 0.354 RESID 24 (L): HA 3.439 3.439 3.254 0.185 RESID 24 (L): CA 58.095 58.095 57.788 0.307 RESID 24 (L): CB 41.718 41.718 41.607 0.111 RESID 24 (L): H 8.015 8.015 8.404 -0.389 RESID 25 (R): N 116.667 116.667 117.676 -1.009 RESID 25 (R): HA 3.397 3.397 3.707 -0.310 RESID 25 (R): C 177.480 177.480 178.256 -0.776 RESID 25 (R): CA 60.240 60.240 59.810 0.430 RESID 25 (R): CB 29.861 29.861 29.628 0.233 RESID 25 (R): H 7.973 7.973 7.816 0.157 RESID 26 (E): N 115.926 115.926 118.744 -2.818 RESID 26 (E): HA 3.830 3.830 3.850 -0.020 RESID 26 (E): CA 59.525 59.525 59.383 0.143 RESID 26 (E): CB 29.410 29.410 29.459 -0.049 RESID 26 (E): H 8.145 8.145 7.585 0.560 RESID 27 (R): N 118.785 118.785 118.831 -0.046 RESID 27 (R): HA 4.141 4.141 4.323 -0.182 RESID 27 (R): C 179.270 179.270 179.229 0.041 RESID 27 (R): CA 59.030 59.030 58.895 0.135 RESID 27 (R): CB 30.091 30.091 29.939 0.152 RESID 27 (R): H 8.265 8.265 7.708 0.557 RESID 28 (L): N 122.113 122.113 119.926 2.187 RESID 28 (L): HA 4.101 4.101 4.168 -0.067 RESID 28 (L): C 178.766 178.766 179.099 -0.333 RESID 28 (L): CA 58.589 58.589 57.739 0.850 RESID 28 (L): CB 42.536 42.536 41.857 0.679 RESID 28 (L): H 8.384 8.384 7.720 0.664 RESID 29 (I): N 117.570 117.570 118.909 -1.339 RESID 29 (I): HA 3.340 3.340 3.675 -0.336 RESID 29 (I): C 177.984 177.984 177.916 0.068 RESID 29 (I): CA 66.197 66.197 63.919 2.278 RESID 29 (I): CB 37.796 37.796 37.005 0.791 RESID 29 (I): H 7.905 7.905 7.866 0.039 RESID 30 (Q): N 116.386 116.386 118.899 -2.513 RESID 30 (Q): HA 4.161 4.161 3.969 0.192 RESID 30 (Q): C 179.376 179.376 178.522 0.854 RESID 30 (Q): CA 58.432 58.432 58.955 -0.523 RESID 30 (Q): CB 28.722 28.722 28.330 0.392 RESID 30 (Q): H 7.282 7.282 7.719 -0.437 RESID 31 (E): N 120.289 120.289 117.665 2.624 RESID 31 (E): HA 4.030 4.030 4.142 -0.112 RESID 31 (E): C 178.395 178.395 178.299 0.096 RESID 31 (E): CA 59.393 59.393 57.967 1.426 RESID 31 (E): CB 30.477 30.477 29.866 0.611 RESID 31 (E): H 8.811 8.811 7.603 1.208 RESID 32 (L): N 115.140 115.140 118.044 -2.904 RESID 32 (L): HA 4.382 4.382 4.252 0.130 RESID 32 (L): C 176.138 176.138 177.467 -1.329 RESID 32 (L): CA 54.115 54.115 55.550 -1.435 RESID 32 (L): CB 41.350 41.350 42.351 -1.001 RESID 32 (L): H 8.104 8.104 8.306 -0.202 RESID 33 (N): N 116.740 116.740 115.119 1.621 RESID 33 (N): HA 4.451 4.451 4.361 0.090 RESID 33 (N): C 174.288 174.288 174.133 0.155 RESID 33 (N): CA 53.952 53.952 54.153 -0.201 RESID 33 (N): CB 36.926 36.926 37.669 -0.743 RESID 33 (N): H 7.790 7.790 7.792 -0.002 RESID 34 (L): N 117.167 117.167 113.993 3.174 RESID 34 (L): HA 4.807 4.807 4.924 -0.117 RESID 34 (L): C 176.540 176.540 175.335 1.205 RESID 34 (L): CA 53.113 53.113 53.267 -0.154 RESID 34 (L): CB 44.723 44.723 44.563 0.160 RESID 34 (L): H 7.743 7.743 7.587 0.156 RESID 35 (T): N 110.801 110.801 108.250 2.551 RESID 35 (T): HA 4.806 4.806 4.688 0.118 RESID 35 (T): CA 59.532 59.532 58.968 0.564 RESID 35 (T): CB 68.634 68.634 68.823 -0.189 RESID 35 (T): H 7.991 7.991 8.095 -0.104 RESID 36 (P): HA 4.077 4.077 4.060 0.017 RESID 36 (P): CA 65.653 65.653 65.730 -0.077 RESID 36 (P): CB 31.762 31.762 31.781 -0.019 RESID 37 (Q): N 112.861 112.861 115.341 -2.480 RESID 37 (Q): HA 4.097 4.097 4.075 0.022 RESID 37 (Q): CA 57.896 57.896 57.946 -0.050 RESID 37 (Q): CB 27.971 27.971 28.027 -0.056 RESID 37 (Q): H 7.998 7.998 8.454 -0.456 RESID 38 (Q): N 116.463 116.463 116.171 0.292 RESID 38 (Q): HA 4.184 4.184 4.338 -0.154 RESID 38 (Q): C 175.595 175.595 176.511 -0.916 RESID 38 (Q): CA 56.420 56.420 55.835 0.585 RESID 38 (Q): CB 31.149 31.149 29.794 1.355 RESID 38 (Q): H 7.654 7.654 8.060 -0.406 RESID 39 (L): N 120.715 120.715 114.423 6.292 RESID 39 (L): HA 4.379 4.379 4.507 -0.128 RESID 39 (L): CA 53.979 53.979 52.270 1.708 RESID 39 (L): CB 41.823 41.823 43.629 -1.806 RESID 39 (L): H 7.268 7.268 7.566 -0.298 RESID 40 (H): N 124.732 124.732 119.230 5.502 RESID 40 (H): HA 4.830 4.830 4.546 0.284 RESID 40 (H): CA 54.768 54.768 56.097 -1.329 RESID 40 (H): CB 31.330 31.330 28.484 2.846 RESID 40 (H): H 8.170 8.170 8.260 -0.090 RESID 42 (E): N 113.740 113.740 116.347 -2.607 RESID 42 (E): HA 4.543 4.543 4.483 0.060 RESID 42 (E): CA 55.317 55.317 55.390 -0.073 RESID 42 (E): CB 29.196 29.196 28.266 0.930 RESID 42 (E): H 8.805 8.805 8.455 0.350 RESID 43 (S): N 118.020 118.020 115.558 2.462 RESID 43 (S): HA 4.088 4.088 4.642 -0.554 RESID 43 (S): CA 60.206 60.206 56.185 4.021 RESID 43 (S): CB 62.807 62.807 65.860 -3.053 RESID 43 (S): H 7.472 7.472 7.918 -0.446 RESID 44 (N): N 123.274 123.274 120.616 2.658 RESID 44 (N): HA 4.394 4.394 4.759 -0.365 RESID 44 (N): C 176.885 176.885 177.471 -0.586 RESID 44 (N): CA 54.003 54.003 54.047 -0.044 RESID 44 (N): CB 38.449 38.449 38.070 0.379 RESID 44 (N): H 8.800 8.800 8.761 0.039 RESID 45 (L): N 128.761 128.761 126.668 2.093 RESID 45 (L): HA 3.745 3.745 4.204 -0.459 RESID 45 (L): CA 57.144 57.144 56.807 0.337 RESID 45 (L): CB 42.295 42.295 41.850 0.445 RESID 45 (L): H 9.382 9.382 8.855 0.527 RESID 46 (I): N 119.381 119.381 116.542 2.839 RESID 46 (I): HA 4.263 4.263 4.405 -0.142 RESID 46 (I): C 180.905 180.905 177.186 3.719 RESID 46 (I): CA 63.686 63.686 60.971 2.715 RESID 46 (I): CB 36.706 36.706 36.985 -0.279 RESID 46 (I): H 7.672 7.672 8.702 -1.030 RESID 47 (Q): N 121.800 121.800 116.827 4.973 RESID 47 (Q): HA 4.003 4.003 4.441 -0.438 RESID 47 (Q): C 177.706 177.706 175.575 2.131 RESID 47 (Q): CA 58.241 58.241 56.096 2.146 RESID 47 (Q): CB 28.030 28.030 30.415 -2.385 RESID 47 (Q): H 8.157 8.157 7.665 0.492 RESID 48 (A): N 117.705 117.705 121.524 -3.819 RESID 48 (A): HA 4.267 4.267 4.442 -0.175 RESID 48 (A): C 176.646 176.646 176.623 0.023 RESID 48 (A): CA 52.724 52.724 51.041 1.683 RESID 48 (A): CB 18.615 18.615 21.127 -2.512 RESID 48 (A): H 7.441 7.441 7.319 0.122 RESID 49 (G): N 102.970 102.970 107.865 -4.895 RESID 49 (G): C 174.493 174.493 174.019 0.474 RESID 49 (G): CA 44.972 44.972 45.495 -0.523 RESID 49 (G): H 7.459 7.459 8.324 -0.865 RESID 50 (L): N 123.062 123.062 125.675 -2.613 RESID 50 (L): HA 4.251 4.251 4.796 -0.545 RESID 50 (L): C 173.497 173.497 174.453 -0.956 RESID 50 (L): CA 56.214 56.214 54.683 1.531 RESID 50 (L): CB 41.778 41.778 45.338 -3.560 RESID 50 (L): H 8.543 8.543 7.777 0.766 RESID 54 (R): N 121.206 121.206 121.972 -0.766 RESID 54 (R): HA 4.091 4.091 3.870 0.221 RESID 54 (R): C 179.604 179.604 177.875 1.729 RESID 54 (R): CA 59.590 59.590 58.078 1.512 RESID 54 (R): CB 30.619 30.619 30.453 0.166 RESID 54 (R): H 8.456 8.456 7.941 0.515 RESID 55 (L): N 121.118 121.118 120.608 0.510 RESID 55 (L): HA 4.390 4.390 4.378 0.012 RESID 55 (L): CA 59.006 59.006 58.389 0.617 RESID 55 (L): CB 41.668 41.668 41.974 -0.306 RESID 55 (L): H 9.057 9.057 8.285 0.772 RESID 56 (M): N 118.071 118.071 116.456 1.615 RESID 56 (M): HA 4.282 4.282 4.193 0.089 RESID 56 (M): CA 58.015 58.015 56.820 1.195 RESID 56 (M): CB 31.403 31.403 31.718 -0.315 RESID 56 (M): H 7.954 7.954 8.024 -0.070 RESID 57 (R): N 119.697 119.697 119.939 -0.242 RESID 57 (R): HA 4.098 4.098 3.889 0.209 RESID 57 (R): CA 59.793 59.793 58.986 0.807 RESID 57 (R): CB 29.477 29.477 29.319 0.158 RESID 57 (R): H 7.616 7.616 7.507 0.109 RESID 58 (W): N 121.853 121.853 119.902 1.951 RESID 58 (W): HA 4.469 4.469 4.103 0.366 RESID 58 (W): CA 61.003 61.003 58.739 2.264 RESID 58 (W): CB 28.280 28.280 29.174 -0.894 RESID 58 (W): H 8.228 8.228 7.158 1.070 RESID 59 (L): N 121.724 121.724 118.650 3.074 RESID 59 (L): HA 4.263 4.263 3.856 0.407 RESID 59 (L): CA 58.987 58.987 58.042 0.945 RESID 59 (L): CB 40.871 40.871 40.719 0.151 RESID 59 (L): H 8.654 8.654 7.593 1.061 RESID 60 (H): N 117.030 117.030 116.883 0.147 RESID 60 (H): HA 4.377 4.377 4.259 0.118 RESID 60 (H): CA 59.804 59.804 59.427 0.377 RESID 60 (H): CB 29.929 29.929 29.920 0.009 RESID 60 (H): H 7.916 7.916 7.946 -0.030 RESID 61 (W): N 123.142 123.142 122.223 0.919 RESID 61 (W): HA 4.013 4.013 4.432 -0.419 RESID 61 (W): CA 62.607 62.607 60.336 2.271 RESID 61 (W): CB 28.767 28.767 30.006 -1.239 RESID 61 (W): H 8.120 8.120 7.447 0.673 RESID 62 (F): N 120.033 120.033 114.835 5.198 RESID 62 (F): HA 4.195 4.195 4.506 -0.311 RESID 62 (F): CA 63.686 63.686 57.930 5.756 RESID 62 (F): CB 38.673 38.673 37.420 1.253 RESID 62 (F): H 9.446 9.446 7.553 1.893 RESID 63 (R): N 118.582 118.582 122.459 -3.877 RESID 63 (R): HA 4.254 4.254 4.417 -0.163 RESID 63 (R): C 181.343 181.343 178.536 2.807 RESID 63 (R): CA 59.341 59.341 58.831 0.510 RESID 63 (R): CB 29.657 29.657 29.975 -0.318 RESID 63 (R): H 8.681 8.681 8.515 0.166 RESID 64 (K): N 122.757 122.757 117.603 5.154 RESID 64 (K): HA 4.029 4.029 4.212 -0.183 RESID 64 (K): C 177.573 177.573 177.107 0.466 RESID 64 (K): CA 58.695 58.695 58.043 0.652 RESID 64 (K): CB 31.428 31.428 31.130 0.298 RESID 64 (K): H 8.676 8.676 8.134 0.542 RESID 65 (N): N 115.716 115.716 116.577 -0.861 RESID 65 (N): HA 4.538 4.538 4.689 -0.151 RESID 65 (N): C 173.440 173.440 175.293 -1.853 RESID 65 (N): CA 53.719 53.719 52.534 1.185 RESID 65 (N): CB 39.000 39.000 38.482 0.518 RESID 65 (N): H 7.234 7.234 7.874 -0.640 RESID 66 (G): N 105.195 105.195 106.091 -0.896 RESID 66 (G): CA 45.537 45.537 44.987 0.550 RESID 66 (G): H 7.596 7.596 7.685 -0.089 RESID 67 (Y): N 119.719 119.719 120.571 -0.852 RESID 67 (Y): HA 4.554 4.554 4.630 -0.076 RESID 67 (Y): CA 57.807 57.807 57.762 0.045 RESID 67 (Y): CB 38.500 38.500 39.852 -1.352 RESID 67 (Y): H 8.237 8.237 7.879 0.358 RESID 68 (R): N 125.606 125.606 125.417 0.189 RESID 68 (R): HA 4.389 4.389 4.697 -0.308 RESID 68 (R): C 174.559 174.559 174.518 0.041 RESID 68 (R): CA 55.676 55.676 55.726 -0.050 RESID 68 (R): CB 28.482 28.482 29.936 -1.454 RESID 68 (R): H 8.530 8.530 8.711 -0.181 RESID 69 (L): N 122.142 122.142 127.419 -5.277 RESID 69 (L): HA 4.713 4.713 4.862 -0.149 RESID 69 (L): C 175.706 175.706 176.327 -0.621 RESID 69 (L): CA 53.341 53.341 53.734 -0.393 RESID 69 (L): CB 44.311 44.311 45.443 -1.132 RESID 69 (L): H 7.407 7.407 8.444 -1.037 RESID 70 (T): N 109.735 109.735 117.483 -7.748 RESID 70 (T): HA 4.722 4.722 4.553 0.169 RESID 70 (T): CA 59.424 59.424 60.621 -1.197 RESID 70 (T): CB 72.076 72.076 70.114 1.962 RESID 70 (T): H 8.152 8.152 9.158 -1.006 RESID 71 (L): N 122.488 122.488 122.319 0.169 RESID 71 (L): HA 3.876 3.876 4.150 -0.274 RESID 71 (L): C 178.622 178.622 178.532 0.090 RESID 71 (L): CA 58.343 58.343 57.120 1.223 RESID 71 (L): CB 41.866 41.866 41.192 0.674 RESID 71 (L): H 8.820 8.820 8.453 0.367 RESID 72 (R): N 115.907 115.907 120.686 -4.779 RESID 72 (R): HA 3.779 3.779 4.082 -0.303 RESID 72 (R): C 178.980 178.980 177.918 1.062 RESID 72 (R): CA 59.258 59.258 59.934 -0.676 RESID 72 (R): CB 29.615 29.615 29.788 -0.173 RESID 72 (R): H 8.268 8.268 8.473 -0.205 RESID 73 (E): N 117.413 117.413 118.784 -1.371 RESID 73 (E): HA 3.929 3.929 4.033 -0.104 RESID 73 (E): CA 59.103 59.103 59.635 -0.532 RESID 73 (E): CB 29.750 29.750 28.551 1.199 RESID 73 (E): H 7.438 7.438 8.287 -0.849 RESID 74 (L): N 117.442 117.442 118.108 -0.666 RESID 74 (L): HA 3.906 3.906 3.767 0.139 RESID 74 (L): C 179.405 179.405 179.157 0.248 RESID 74 (L): CA 57.395 57.395 56.185 1.210 RESID 74 (L): CB 41.861 41.861 40.421 1.440 RESID 74 (L): H 7.358 7.358 7.585 -0.227 RESID 75 (Y): N 115.237 115.237 117.857 -2.620 RESID 75 (Y): HA 4.036 4.036 4.361 -0.325 RESID 75 (Y): C 176.882 176.882 178.321 -1.439 RESID 75 (Y): CA 60.229 60.229 59.937 0.292 RESID 75 (Y): CB 39.484 39.484 38.214 1.270 RESID 75 (Y): H 8.088 8.088 7.768 0.320 RESID 76 (A): N 118.861 118.861 120.905 -2.044 RESID 76 (A): HA 3.948 3.948 4.251 -0.303 RESID 76 (A): C 178.170 178.170 177.635 0.535 RESID 76 (A): CA 54.270 54.270 53.859 0.410 RESID 76 (A): CB 18.494 18.494 19.659 -1.165 RESID 76 (A): H 7.793 7.793 8.325 -0.532 RESID 77 (A): N 116.989 116.989 119.932 -2.943 RESID 77 (A): C 173.807 173.807 174.480 -0.673 RESID 77 (A): CA 49.652 49.652 49.706 -0.054 RESID 77 (A): CB 19.173 19.173 19.739 -0.566 RESID 77 (A): H 6.639 6.639 7.696 -1.057 RESID 78 (P): HA 5.017 5.017 5.084 -0.067 RESID 78 (P): CA 61.518 61.518 62.945 -1.427 RESID 78 (P): CB 26.471 26.471 30.431 -3.960 RESID 79 (T): N 111.926 111.926 113.121 -1.195 RESID 79 (T): HA 4.384 4.384 4.421 -0.037 RESID 79 (T): C 172.978 172.978 174.203 -1.225 RESID 79 (T): CA 58.065 58.065 60.115 -2.050 RESID 79 (T): CB 72.268 72.268 72.106 0.162 RESID 79 (T): H 7.665 7.665 7.388 0.277 RESID 80 (L): N 123.225 123.225 124.401 -1.176 RESID 80 (L): HA 3.742 3.742 3.734 0.008 RESID 80 (L): CA 58.162 58.162 57.975 0.187 RESID 80 (L): CB 41.569 41.569 41.334 0.235 RESID 80 (L): H 9.616 9.616 8.579 1.037 RESID 81 (A): N 119.691 119.691 121.238 -1.547 RESID 81 (A): HA 4.145 4.145 3.633 0.512 RESID 81 (A): C 181.058 181.058 179.013 2.045 RESID 81 (A): CA 54.950 54.950 55.264 -0.314 RESID 81 (A): CB 18.381 18.381 17.716 0.665 RESID 81 (A): H 8.820 8.820 9.144 -0.324 RESID 82 (A): N 122.226 122.226 120.824 1.402 RESID 82 (A): HA 4.220 4.220 4.064 0.156 RESID 82 (A): C 181.840 181.840 179.458 2.382 RESID 82 (A): CA 54.843 54.843 54.658 0.185 RESID 82 (A): CB 19.041 19.041 18.412 0.629 RESID 82 (A): H 8.251 8.251 7.398 0.853 RESID 83 (W): N 123.378 123.378 118.615 4.763 RESID 83 (W): HA 4.535 4.535 4.332 0.203 RESID 83 (W): C 178.554 178.554 178.613 -0.059 RESID 83 (W): CA 59.569 59.569 58.043 1.526 RESID 83 (W): CB 28.215 28.215 28.398 -0.182 RESID 83 (W): H 9.365 9.365 7.853 1.512 RESID 84 (N): N 118.259 118.259 118.663 -0.404 RESID 84 (N): HA 4.617 4.617 4.293 0.324 RESID 84 (N): C 177.349 177.349 177.302 0.047 RESID 84 (N): CA 57.110 57.110 55.849 1.261 RESID 84 (N): CB 39.230 39.230 38.247 0.983 RESID 84 (N): H 9.144 9.144 8.339 0.805 RESID 85 (Q): N 116.239 116.239 120.132 -3.893 RESID 85 (Q): HA 4.005 4.005 3.984 0.021 RESID 85 (Q): C 179.442 179.442 178.615 0.827 RESID 85 (Q): CA 58.775 58.775 58.831 -0.056 RESID 85 (Q): CB 27.824 27.824 28.632 -0.808 RESID 85 (Q): H 7.498 7.498 8.020 -0.522 RESID 86 (L): N 121.605 121.605 120.408 1.197 RESID 86 (L): HA 4.040 4.040 3.989 0.051 RESID 86 (L): C 179.299 179.299 179.295 0.004 RESID 86 (L): CA 57.983 57.983 57.982 0.001 RESID 86 (L): CB 41.896 41.896 41.794 0.102 RESID 86 (L): H 8.166 8.166 8.121 0.045 RESID 87 (M): N 117.886 117.886 117.191 0.695 RESID 87 (M): HA 3.750 3.750 4.133 -0.383 RESID 87 (M): C 177.891 177.891 178.517 -0.626 RESID 87 (M): CA 59.509 59.509 59.096 0.413 RESID 87 (M): CB 34.881 34.881 32.430 2.451 RESID 87 (M): H 8.212 8.212 7.270 0.942 RESID 88 (L): N 117.541 117.541 118.377 -0.836 RESID 88 (L): HA 4.059 4.059 4.041 0.018 RESID 88 (L): C 179.033 179.033 179.828 -0.795 RESID 88 (L): CA 57.182 57.182 57.575 -0.393 RESID 88 (L): CB 42.400 42.400 41.942 0.458 RESID 88 (L): H 7.893 7.893 8.262 -0.369 RESID 89 (S): N 113.194 113.194 114.202 -1.008 RESID 89 (S): HA 4.036 4.036 4.247 -0.211 RESID 89 (S): C 174.880 174.880 175.928 -1.048 RESID 89 (S): CA 59.957 59.957 60.456 -0.499 RESID 89 (S): CB 63.956 63.956 63.413 0.543 RESID 89 (S): H 7.951 7.951 8.412 -0.461 RESID 90 (R): N 121.967 121.967 123.128 -1.161 RESID 90 (R): HA 4.705 4.705 4.091 0.614 RESID 90 (R): C 175.626 175.626 174.713 0.913 RESID 90 (R): CA 53.937 53.937 57.676 -3.739 RESID 90 (R): CB 29.589 29.589 28.491 1.098 RESID 90 (R): H 7.913 7.913 8.047 -0.134 RESID 91 (S): N 117.139 117.139 117.126 0.013 RESID 91 (S): C 173.346 173.346 173.469 -0.123 RESID 91 (S): CA 57.077 57.077 58.696 -1.619 RESID 91 (S): CB 63.455 63.455 62.863 0.592 RESID 91 (S): H 7.731 7.731 8.076 -0.345 RESID 92 (P): HA 4.423 4.423 4.506 -0.083 RESID 92 (P): CA 63.392 63.392 64.147 -0.755 RESID 92 (P): CB 31.895 31.895 32.153 -0.258 N HA C CA CB H RESID 16 (R): -1.655 -0.101 ----- 0.576 0.409 -0.682 RESID 17 (H): -0.848 -0.017 ----- 1.234 0.046 0.130 RESID 18 (A): -0.114 0.098 1.628 -0.049 0.700 0.513 RESID 19 (A): 1.797 0.305 ----- 0.647 0.093 0.173 RESID 20 (D): -1.209 0.678 ----- -1.760 -0.232 -0.108 RESID 21 (Y): 1.442 0.021 -1.158 0.685 0.296 0.941 RESID 22 (Q): 0.872 0.189 -0.147 0.629 -0.489 0.358 RESID 23 (Q): -0.945 -0.000 -0.907 0.881 -0.085 0.389 RESID 24 (L): 0.354 0.185 ----- 0.307 0.111 -0.389 RESID 25 (R): -1.009 -0.310 -0.776 0.430 0.233 0.157 RESID 26 (E): -2.818 -0.020 ----- 0.143 -0.049 0.560 RESID 27 (R): -0.046 -0.182 0.041 0.135 0.152 0.557 RESID 28 (L): 2.187 -0.067 -0.333 0.850 0.679 0.664 RESID 29 (I): -1.339 -0.336 0.068 2.278 0.791 0.039 RESID 30 (Q): -2.513 0.192 0.854 -0.523 0.392 -0.437 RESID 31 (E): 2.624 -0.112 0.096 1.426 0.611 1.208 RESID 32 (L): -2.904 0.130 -1.329 -1.435 -1.001 -0.202 RESID 33 (N): 1.621 0.090 0.155 -0.201 -0.743 -0.002 RESID 34 (L): 3.174 -0.117 1.205 -0.154 0.160 0.156 RESID 35 (T): 2.551 0.118 ----- 0.564 -0.189 -0.104 RESID 36 (P): ----- 0.017 ----- -0.077 -0.019 ----- RESID 37 (Q): -2.480 0.022 ----- -0.050 -0.056 -0.456 RESID 38 (Q): 0.292 -0.154 -0.916 0.585 1.355 -0.406 RESID 39 (L): 6.292 -0.128 ----- 1.708 -1.806 -0.298 RESID 40 (H): 5.502 0.284 ----- -1.329 2.846 -0.090 RESID 42 (E): -2.607 0.060 ----- -0.073 0.930 0.350 RESID 43 (S): 2.462 -0.554 ----- 4.021 -3.053 -0.446 RESID 44 (N): 2.658 -0.365 -0.586 -0.044 0.379 0.039 RESID 45 (L): 2.093 -0.459 ----- 0.337 0.445 0.527 RESID 46 (I): 2.839 -0.142 3.719 2.715 -0.279 -1.030 RESID 47 (Q): 4.973 -0.438 2.131 2.146 -2.385 0.492 RESID 48 (A): -3.819 -0.175 0.023 1.683 -2.512 0.122 RESID 49 (G): -4.895 ----- 0.474 -0.523 ----- -0.865 RESID 50 (L): -2.613 -0.545 -0.956 1.531 -3.560 0.766 RESID 54 (R): -0.766 0.221 1.729 1.512 0.166 0.515 RESID 55 (L): 0.510 0.012 ----- 0.617 -0.306 0.772 RESID 56 (M): 1.615 0.089 ----- 1.195 -0.315 -0.070 RESID 57 (R): -0.242 0.209 ----- 0.807 0.158 0.109 RESID 58 (W): 1.951 0.366 ----- 2.264 -0.894 1.070 RESID 59 (L): 3.074 0.407 ----- 0.945 0.151 1.061 RESID 60 (H): 0.147 0.118 ----- 0.377 0.009 -0.030 RESID 61 (W): 0.919 -0.419 ----- 2.271 -1.239 0.673 RESID 62 (F): 5.198 -0.311 ----- 5.756 1.253 1.893 RESID 63 (R): -3.877 -0.163 2.807 0.510 -0.318 0.166 RESID 64 (K): 5.154 -0.183 0.466 0.652 0.298 0.542 RESID 65 (N): -0.861 -0.151 -1.853 1.185 0.518 -0.640 RESID 66 (G): -0.896 ----- ----- 0.550 ----- -0.089 RESID 67 (Y): -0.852 -0.076 ----- 0.045 -1.352 0.358 RESID 68 (R): 0.189 -0.308 0.041 -0.050 -1.454 -0.181 RESID 69 (L): -5.277 -0.149 -0.621 -0.393 -1.132 -1.037 RESID 70 (T): -7.748 0.169 ----- -1.197 1.962 -1.006 RESID 71 (L): 0.169 -0.274 0.090 1.223 0.674 0.367 RESID 72 (R): -4.779 -0.303 1.062 -0.676 -0.173 -0.205 RESID 73 (E): -1.371 -0.104 ----- -0.532 1.199 -0.849 RESID 74 (L): -0.666 0.139 0.248 1.210 1.440 -0.227 RESID 75 (Y): -2.620 -0.325 -1.439 0.292 1.270 0.320 RESID 76 (A): -2.044 -0.303 0.535 0.410 -1.165 -0.532 RESID 77 (A): -2.943 ----- -0.673 -0.054 -0.566 -1.057 RESID 78 (P): ----- -0.067 ----- -1.427 -3.960 ----- RESID 79 (T): -1.195 -0.037 -1.225 -2.050 0.162 0.277 RESID 80 (L): -1.176 0.008 ----- 0.187 0.235 1.037 RESID 81 (A): -1.547 0.512 2.045 -0.314 0.665 -0.324 RESID 82 (A): 1.402 0.156 2.382 0.185 0.629 0.853 RESID 83 (W): 4.763 0.203 -0.059 1.526 -0.182 1.512 RESID 84 (N): -0.404 0.324 0.047 1.261 0.983 0.805 RESID 85 (Q): -3.893 0.021 0.827 -0.056 -0.808 -0.522 RESID 86 (L): 1.197 0.051 0.004 0.001 0.102 0.045 RESID 87 (M): 0.695 -0.383 -0.626 0.413 2.451 0.942 RESID 88 (L): -0.836 0.018 -0.795 -0.393 0.458 -0.369 RESID 89 (S): -1.008 -0.211 -1.048 -0.499 0.543 -0.461 RESID 90 (R): -1.161 0.614 0.913 -3.739 1.098 -0.134 RESID 91 (S): 0.013 ----- -0.123 -1.619 0.592 -0.345 RESID 92 (P): ----- -0.083 ----- -0.755 -0.258 ----- DATA CS_STAT_INFO N RMS: 2.757 ppm Count: 71 Average Difference: 0.037 +/- 2.776 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 74 Average Difference: 0.020 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 1.195 ppm Count: 45 Average Difference: -0.171 +/- 1.196 ppm DATA CS_STAT_INFO CA RMS: 1.396 ppm Count: 74 Average Difference: -0.439 +/- 1.335 ppm DATA CS_STAT_INFO CB RMS: 1.201 ppm Count: 72 Average Difference: 0.067 +/- 1.207 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 71 Average Difference: -0.112 +/- 0.620 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.829 119.829 119.050 0.779 RESID 15 (N): HA 4.728 4.728 4.801 -0.073 RESID 15 (N): C 175.877 175.877 176.219 -0.342 RESID 15 (N): CA 53.570 53.570 53.174 0.396 RESID 15 (N): CB 38.660 38.660 39.578 -0.918 RESID 15 (N): H 8.415 8.415 8.379 0.036 RESID 16 (R): N 122.040 122.040 124.668 -2.628 RESID 16 (R): HA 4.218 4.218 4.244 -0.026 RESID 16 (R): CA 57.723 57.723 56.865 0.858 RESID 16 (R): CB 30.262 30.262 30.097 0.165 RESID 16 (R): H 8.338 8.338 8.740 -0.402 RESID 17 (H): N 118.569 118.569 118.034 0.535 RESID 17 (H): HA 4.575 4.575 4.533 0.042 RESID 17 (H): CA 58.376 58.376 58.006 0.370 RESID 17 (H): CB 30.352 30.352 29.776 0.576 RESID 17 (H): H 8.390 8.390 8.824 -0.434 RESID 18 (A): N 122.055 122.055 121.786 0.269 RESID 18 (A): HA 4.188 4.188 4.138 0.051 RESID 18 (A): C 179.956 179.956 178.360 1.596 RESID 18 (A): CA 54.286 54.286 54.331 -0.046 RESID 18 (A): CB 18.815 18.815 18.204 0.611 RESID 18 (A): H 8.427 8.427 7.797 0.630 RESID 19 (A): N 122.616 122.616 120.624 1.992 RESID 19 (A): HA 4.276 4.276 4.185 0.091 RESID 19 (A): CA 55.050 55.050 54.426 0.624 RESID 19 (A): CB 18.336 18.336 18.792 -0.456 RESID 19 (A): H 8.397 8.397 7.611 0.786 RESID 20 (D): N 118.761 118.761 120.283 -1.522 RESID 20 (D): HA 4.832 4.832 4.451 0.381 RESID 20 (D): CA 56.649 56.649 57.257 -0.608 RESID 20 (D): CB 40.145 40.145 40.938 -0.793 RESID 20 (D): H 8.305 8.305 7.792 0.513 RESID 21 (Y): N 120.921 120.921 120.150 0.771 RESID 21 (Y): HA 4.055 4.055 4.272 -0.217 RESID 21 (Y): C 176.215 176.215 177.493 -1.278 RESID 21 (Y): CA 61.890 61.890 61.721 0.169 RESID 21 (Y): CB 38.556 38.556 38.714 -0.158 RESID 21 (Y): H 8.662 8.662 8.377 0.285 RESID 22 (Q): N 117.709 117.709 118.652 -0.943 RESID 22 (Q): HA 3.830 3.830 3.804 0.026 RESID 22 (Q): C 178.263 178.263 177.991 0.272 RESID 22 (Q): CA 59.121 59.121 59.048 0.073 RESID 22 (Q): CB 27.518 27.518 28.378 -0.860 RESID 22 (Q): H 8.230 8.230 7.848 0.382 RESID 23 (Q): N 118.536 118.536 120.161 -1.625 RESID 23 (Q): HA 4.098 4.098 4.124 -0.026 RESID 23 (Q): C 177.480 177.480 178.301 -0.821 RESID 23 (Q): CA 59.071 59.071 58.814 0.257 RESID 23 (Q): CB 28.888 28.888 28.795 0.093 RESID 23 (Q): H 7.998 7.998 7.991 0.007 RESID 24 (L): N 121.913 121.913 121.181 0.732 RESID 24 (L): HA 3.439 3.439 3.390 0.049 RESID 24 (L): CA 58.095 58.095 57.747 0.348 RESID 24 (L): CB 41.718 41.718 41.729 -0.011 RESID 24 (L): H 8.015 8.015 8.499 -0.484 RESID 25 (R): N 116.667 116.667 117.655 -0.988 RESID 25 (R): HA 3.397 3.397 3.655 -0.258 RESID 25 (R): C 177.480 177.480 178.478 -0.998 RESID 25 (R): CA 60.240 60.240 59.535 0.705 RESID 25 (R): CB 29.861 29.861 29.602 0.260 RESID 25 (R): H 7.973 7.973 7.695 0.278 RESID 26 (E): N 115.926 115.926 119.465 -3.539 RESID 26 (E): HA 3.830 3.830 4.004 -0.174 RESID 26 (E): CA 59.525 59.525 59.286 0.239 RESID 26 (E): CB 29.410 29.410 29.579 -0.169 RESID 26 (E): H 8.145 8.145 7.860 0.285 RESID 27 (R): N 118.785 118.785 119.662 -0.877 RESID 27 (R): HA 4.141 4.141 4.118 0.023 RESID 27 (R): C 179.270 179.270 179.001 0.269 RESID 27 (R): CA 59.030 59.030 58.013 1.018 RESID 27 (R): CB 30.091 30.091 29.643 0.448 RESID 27 (R): H 8.265 8.265 7.813 0.452 RESID 28 (L): N 122.113 122.113 119.372 2.741 RESID 28 (L): HA 4.101 4.101 4.010 0.091 RESID 28 (L): C 178.766 178.766 178.529 0.237 RESID 28 (L): CA 58.589 58.589 57.860 0.729 RESID 28 (L): CB 42.536 42.536 41.373 1.163 RESID 28 (L): H 8.384 8.384 7.682 0.702 RESID 29 (I): N 117.570 117.570 118.846 -1.276 RESID 29 (I): HA 3.340 3.340 3.633 -0.293 RESID 29 (I): C 177.984 177.984 177.953 0.031 RESID 29 (I): CA 66.197 66.197 64.112 2.084 RESID 29 (I): CB 37.796 37.796 37.099 0.697 RESID 29 (I): H 7.905 7.905 7.655 0.250 RESID 30 (Q): N 116.386 116.386 118.036 -1.650 RESID 30 (Q): HA 4.161 4.161 3.974 0.187 RESID 30 (Q): C 179.376 179.376 178.156 1.220 RESID 30 (Q): CA 58.432 58.432 59.080 -0.648 RESID 30 (Q): CB 28.722 28.722 28.482 0.240 RESID 30 (Q): H 7.282 7.282 7.613 -0.331 RESID 31 (E): N 120.289 120.289 117.825 2.464 RESID 31 (E): HA 4.030 4.030 4.238 -0.208 RESID 31 (E): C 178.395 178.395 178.314 0.081 RESID 31 (E): CA 59.393 59.393 57.635 1.758 RESID 31 (E): CB 30.477 30.477 29.934 0.543 RESID 31 (E): H 8.811 8.811 7.790 1.021 RESID 32 (L): N 115.140 115.140 117.183 -2.043 RESID 32 (L): HA 4.382 4.382 4.348 0.034 RESID 32 (L): C 176.138 176.138 176.778 -0.640 RESID 32 (L): CA 54.115 54.115 55.169 -1.054 RESID 32 (L): CB 41.350 41.350 42.398 -1.048 RESID 32 (L): H 8.104 8.104 8.004 0.100 RESID 33 (N): N 116.740 116.740 114.370 2.370 RESID 33 (N): HA 4.451 4.451 4.377 0.074 RESID 33 (N): C 174.288 174.288 174.346 -0.058 RESID 33 (N): CA 53.952 53.952 54.144 -0.192 RESID 33 (N): CB 36.926 36.926 36.799 0.127 RESID 33 (N): H 7.790 7.790 7.874 -0.084 RESID 34 (L): N 117.167 117.167 119.206 -2.039 RESID 34 (L): HA 4.807 4.807 4.704 0.103 RESID 34 (L): C 176.540 176.540 175.133 1.407 RESID 34 (L): CA 53.113 53.113 52.428 0.685 RESID 34 (L): CB 44.723 44.723 45.088 -0.365 RESID 34 (L): H 7.743 7.743 7.928 -0.185 RESID 35 (T): N 110.801 110.801 109.134 1.667 RESID 35 (T): HA 4.806 4.806 4.857 -0.051 RESID 35 (T): CA 59.532 59.532 57.549 1.983 RESID 35 (T): CB 68.634 68.634 69.997 -1.363 RESID 35 (T): H 7.991 7.991 7.832 0.159 RESID 36 (P): HA 4.077 4.077 4.239 -0.162 RESID 36 (P): CA 65.653 65.653 64.749 0.904 RESID 36 (P): CB 31.762 31.762 31.702 0.060 RESID 37 (Q): N 112.861 112.861 115.150 -2.289 RESID 37 (Q): HA 4.097 4.097 4.448 -0.351 RESID 37 (Q): CA 57.896 57.896 56.202 1.694 RESID 37 (Q): CB 27.971 27.971 28.486 -0.515 RESID 37 (Q): H 7.998 7.998 8.377 -0.379 RESID 38 (Q): N 116.463 116.463 118.242 -1.779 RESID 38 (Q): HA 4.184 4.184 4.532 -0.348 RESID 38 (Q): C 175.595 175.595 174.678 0.917 RESID 38 (Q): CA 56.420 56.420 55.200 1.220 RESID 38 (Q): CB 31.149 31.149 29.518 1.631 RESID 38 (Q): H 7.654 7.654 8.039 -0.385 RESID 39 (L): N 120.715 120.715 116.108 4.607 RESID 39 (L): HA 4.379 4.379 4.595 -0.216 RESID 39 (L): CA 53.979 53.979 53.006 0.973 RESID 39 (L): CB 41.823 41.823 43.206 -1.383 RESID 39 (L): H 7.268 7.268 7.245 0.023 RESID 40 (H): N 124.732 124.732 120.398 4.334 RESID 40 (H): HA 4.830 4.830 4.930 -0.100 RESID 40 (H): CA 54.768 54.768 55.010 -0.241 RESID 40 (H): CB 31.330 31.330 27.997 3.333 RESID 40 (H): H 8.170 8.170 8.438 -0.268 RESID 42 (E): N 113.740 113.740 118.049 -4.309 RESID 42 (E): HA 4.543 4.543 4.303 0.240 RESID 42 (E): CA 55.317 55.317 56.566 -1.249 RESID 42 (E): CB 29.196 29.196 29.199 -0.003 RESID 42 (E): H 8.805 8.805 8.694 0.111 RESID 43 (S): N 118.020 118.020 114.692 3.328 RESID 43 (S): HA 4.088 4.088 4.338 -0.250 RESID 43 (S): CA 60.206 60.206 58.599 1.607 RESID 43 (S): CB 62.807 62.807 64.838 -2.031 RESID 43 (S): H 7.472 7.472 7.779 -0.307 RESID 44 (N): N 123.274 123.274 119.293 3.981 RESID 44 (N): HA 4.394 4.394 5.124 -0.730 RESID 44 (N): C 176.885 176.885 176.877 0.008 RESID 44 (N): CA 54.003 54.003 53.735 0.268 RESID 44 (N): CB 38.449 38.449 39.318 -0.869 RESID 44 (N): H 8.800 8.800 8.238 0.562 RESID 45 (L): N 128.761 128.761 123.168 5.593 RESID 45 (L): HA 3.745 3.745 4.259 -0.514 RESID 45 (L): CA 57.144 57.144 57.294 -0.150 RESID 45 (L): CB 42.295 42.295 42.029 0.266 RESID 45 (L): H 9.382 9.382 8.912 0.470 RESID 46 (I): N 119.381 119.381 117.063 2.318 RESID 46 (I): HA 4.263 4.263 3.955 0.308 RESID 46 (I): C 180.905 180.905 177.370 3.535 RESID 46 (I): CA 63.686 63.686 62.360 1.326 RESID 46 (I): CB 36.706 36.706 36.595 0.111 RESID 46 (I): H 7.672 7.672 8.116 -0.444 RESID 47 (Q): N 121.800 121.800 117.943 3.857 RESID 47 (Q): HA 4.003 4.003 4.340 -0.337 RESID 47 (Q): C 177.706 177.706 175.138 2.568 RESID 47 (Q): CA 58.241 58.241 56.355 1.886 RESID 47 (Q): CB 28.030 28.030 29.602 -1.572 RESID 47 (Q): H 8.157 8.157 8.138 0.019 RESID 48 (A): N 117.705 117.705 121.499 -3.794 RESID 48 (A): HA 4.267 4.267 4.587 -0.320 RESID 48 (A): C 176.646 176.646 176.456 0.190 RESID 48 (A): CA 52.724 52.724 50.041 2.683 RESID 48 (A): CB 18.615 18.615 21.279 -2.664 RESID 48 (A): H 7.441 7.441 7.255 0.186 RESID 49 (G): N 102.970 102.970 107.782 -4.812 RESID 49 (G): C 174.493 174.493 173.966 0.527 RESID 49 (G): CA 44.972 44.972 45.357 -0.385 RESID 49 (G): H 7.459 7.459 8.597 -1.138 RESID 50 (L): N 123.062 123.062 126.838 -3.776 RESID 50 (L): HA 4.251 4.251 4.700 -0.449 RESID 50 (L): C 173.497 173.497 175.333 -1.836 RESID 50 (L): CA 56.214 56.214 53.906 2.308 RESID 50 (L): CB 41.778 41.778 45.849 -4.071 RESID 50 (L): H 8.543 8.543 7.786 0.757 RESID 54 (R): N 121.206 121.206 120.968 0.238 RESID 54 (R): HA 4.091 4.091 3.535 0.556 RESID 54 (R): C 179.604 179.604 177.395 2.209 RESID 54 (R): CA 59.590 59.590 58.435 1.155 RESID 54 (R): CB 30.619 30.619 29.836 0.783 RESID 54 (R): H 8.456 8.456 8.164 0.292 RESID 55 (L): N 121.118 121.118 119.528 1.590 RESID 55 (L): HA 4.390 4.390 4.325 0.065 RESID 55 (L): CA 59.006 59.006 58.413 0.593 RESID 55 (L): CB 41.668 41.668 41.524 0.144 RESID 55 (L): H 9.057 9.057 8.242 0.815 RESID 56 (M): N 118.071 118.071 116.091 1.980 RESID 56 (M): HA 4.282 4.282 4.170 0.112 RESID 56 (M): CA 58.015 58.015 56.888 1.127 RESID 56 (M): CB 31.403 31.403 31.421 -0.018 RESID 56 (M): H 7.954 7.954 8.076 -0.122 RESID 57 (R): N 119.697 119.697 119.907 -0.210 RESID 57 (R): HA 4.098 4.098 3.661 0.437 RESID 57 (R): CA 59.793 59.793 59.657 0.136 RESID 57 (R): CB 29.477 29.477 29.382 0.095 RESID 57 (R): H 7.616 7.616 7.528 0.088 RESID 58 (W): N 121.853 121.853 120.042 1.811 RESID 58 (W): HA 4.469 4.469 3.853 0.616 RESID 58 (W): CA 61.003 61.003 58.856 2.147 RESID 58 (W): CB 28.280 28.280 29.101 -0.821 RESID 58 (W): H 8.228 8.228 7.738 0.490 RESID 59 (L): N 121.724 121.724 118.789 2.935 RESID 59 (L): HA 4.263 4.263 3.823 0.440 RESID 59 (L): CA 58.987 58.987 58.489 0.498 RESID 59 (L): CB 40.871 40.871 40.840 0.031 RESID 59 (L): H 8.654 8.654 8.335 0.319 RESID 60 (H): N 117.030 117.030 114.107 2.923 RESID 60 (H): HA 4.377 4.377 4.424 -0.047 RESID 60 (H): CA 59.804 59.804 57.724 2.080 RESID 60 (H): CB 29.929 29.929 29.523 0.406 RESID 60 (H): H 7.916 7.916 7.519 0.397 RESID 61 (W): N 123.142 123.142 122.688 0.454 RESID 61 (W): HA 4.013 4.013 4.198 -0.185 RESID 61 (W): CA 62.607 62.607 61.738 0.869 RESID 61 (W): CB 28.767 28.767 29.366 -0.599 RESID 61 (W): H 8.120 8.120 7.466 0.654 RESID 62 (F): N 120.033 120.033 115.403 4.630 RESID 62 (F): HA 4.195 4.195 4.684 -0.489 RESID 62 (F): CA 63.686 63.686 58.300 5.386 RESID 62 (F): CB 38.673 38.673 37.820 0.853 RESID 62 (F): H 9.446 9.446 7.643 1.803 RESID 63 (R): N 118.582 118.582 120.974 -2.392 RESID 63 (R): HA 4.254 4.254 4.178 0.076 RESID 63 (R): C 181.343 181.343 178.943 2.400 RESID 63 (R): CA 59.341 59.341 58.341 1.000 RESID 63 (R): CB 29.657 29.657 29.489 0.168 RESID 63 (R): H 8.681 8.681 7.893 0.788 RESID 64 (K): N 122.757 122.757 119.615 3.142 RESID 64 (K): HA 4.029 4.029 4.169 -0.140 RESID 64 (K): C 177.573 177.573 176.588 0.985 RESID 64 (K): CA 58.695 58.695 58.090 0.605 RESID 64 (K): CB 31.428 31.428 31.230 0.198 RESID 64 (K): H 8.676 8.676 7.661 1.015 RESID 65 (N): N 115.716 115.716 115.438 0.278 RESID 65 (N): HA 4.538 4.538 4.423 0.115 RESID 65 (N): C 173.440 173.440 174.925 -1.485 RESID 65 (N): CA 53.719 53.719 52.657 1.062 RESID 65 (N): CB 39.000 39.000 38.593 0.407 RESID 65 (N): H 7.234 7.234 7.785 -0.551 RESID 66 (G): N 105.195 105.195 105.996 -0.801 RESID 66 (G): CA 45.537 45.537 44.903 0.634 RESID 66 (G): H 7.596 7.596 7.729 -0.133 RESID 67 (Y): N 119.719 119.719 121.600 -1.881 RESID 67 (Y): HA 4.554 4.554 4.377 0.177 RESID 67 (Y): CA 57.807 57.807 58.090 -0.284 RESID 67 (Y): CB 38.500 38.500 38.070 0.430 RESID 67 (Y): H 8.237 8.237 7.416 0.821 RESID 68 (R): N 125.606 125.606 127.272 -1.666 RESID 68 (R): HA 4.389 4.389 4.466 -0.077 RESID 68 (R): C 174.559 174.559 174.757 -0.198 RESID 68 (R): CA 55.676 55.676 56.661 -0.985 RESID 68 (R): CB 28.482 28.482 29.238 -0.756 RESID 68 (R): H 8.530 8.530 8.748 -0.218 RESID 69 (L): N 122.142 122.142 126.977 -4.835 RESID 69 (L): HA 4.713 4.713 4.716 -0.003 RESID 69 (L): C 175.706 175.706 175.984 -0.278 RESID 69 (L): CA 53.341 53.341 54.039 -0.698 RESID 69 (L): CB 44.311 44.311 45.745 -1.434 RESID 69 (L): H 7.407 7.407 8.202 -0.795 RESID 70 (T): N 109.735 109.735 117.480 -7.745 RESID 70 (T): HA 4.722 4.722 4.573 0.149 RESID 70 (T): CA 59.424 59.424 60.282 -0.858 RESID 70 (T): CB 72.076 72.076 70.716 1.360 RESID 70 (T): H 8.152 8.152 8.418 -0.266 RESID 71 (L): N 122.488 122.488 125.075 -2.587 RESID 71 (L): HA 3.876 3.876 4.075 -0.199 RESID 71 (L): C 178.622 178.622 178.721 -0.099 RESID 71 (L): CA 58.343 58.343 57.648 0.695 RESID 71 (L): CB 41.866 41.866 40.962 0.904 RESID 71 (L): H 8.820 8.820 8.737 0.083 RESID 72 (R): N 115.907 115.907 119.815 -3.908 RESID 72 (R): HA 3.779 3.779 4.161 -0.382 RESID 72 (R): C 178.980 178.980 178.411 0.569 RESID 72 (R): CA 59.258 59.258 59.393 -0.135 RESID 72 (R): CB 29.615 29.615 30.062 -0.447 RESID 72 (R): H 8.268 8.268 8.603 -0.335 RESID 73 (E): N 117.413 117.413 117.891 -0.478 RESID 73 (E): HA 3.929 3.929 4.178 -0.249 RESID 73 (E): CA 59.103 59.103 59.037 0.066 RESID 73 (E): CB 29.750 29.750 29.288 0.462 RESID 73 (E): H 7.438 7.438 7.940 -0.502 RESID 74 (L): N 117.442 117.442 117.342 0.100 RESID 74 (L): HA 3.906 3.906 4.735 -0.829 RESID 74 (L): C 179.405 179.405 177.532 1.873 RESID 74 (L): CA 57.395 57.395 55.943 1.452 RESID 74 (L): CB 41.861 41.861 41.672 0.189 RESID 74 (L): H 7.358 7.358 7.481 -0.123 RESID 75 (Y): N 115.237 115.237 118.103 -2.866 RESID 75 (Y): HA 4.036 4.036 4.513 -0.477 RESID 75 (Y): C 176.882 176.882 177.091 -0.209 RESID 75 (Y): CA 60.229 60.229 59.922 0.307 RESID 75 (Y): CB 39.484 39.484 38.759 0.725 RESID 75 (Y): H 8.088 8.088 7.440 0.648 RESID 76 (A): N 118.861 118.861 120.929 -2.068 RESID 76 (A): HA 3.948 3.948 4.345 -0.397 RESID 76 (A): C 178.170 178.170 177.235 0.935 RESID 76 (A): CA 54.270 54.270 53.444 0.826 RESID 76 (A): CB 18.494 18.494 19.630 -1.135 RESID 76 (A): H 7.793 7.793 8.348 -0.555 RESID 77 (A): N 116.989 116.989 120.822 -3.833 RESID 77 (A): C 173.807 173.807 174.579 -0.772 RESID 77 (A): CA 49.652 49.652 49.515 0.137 RESID 77 (A): CB 19.173 19.173 20.000 -0.827 RESID 77 (A): H 6.639 6.639 7.862 -1.223 RESID 78 (P): HA 5.017 5.017 4.974 0.043 RESID 78 (P): CA 61.518 61.518 62.614 -1.096 RESID 78 (P): CB 26.471 26.471 30.345 -3.873 RESID 79 (T): N 111.926 111.926 112.661 -0.735 RESID 79 (T): HA 4.384 4.384 4.433 -0.049 RESID 79 (T): C 172.978 172.978 174.245 -1.267 RESID 79 (T): CA 58.065 58.065 59.988 -1.923 RESID 79 (T): CB 72.268 72.268 72.241 0.027 RESID 79 (T): H 7.665 7.665 7.271 0.394 RESID 80 (L): N 123.225 123.225 123.437 -0.212 RESID 80 (L): HA 3.742 3.742 3.981 -0.239 RESID 80 (L): CA 58.162 58.162 57.180 0.982 RESID 80 (L): CB 41.569 41.569 41.026 0.543 RESID 80 (L): H 9.616 9.616 8.670 0.946 RESID 81 (A): N 119.691 119.691 123.359 -3.668 RESID 81 (A): HA 4.145 4.145 4.001 0.144 RESID 81 (A): C 181.058 181.058 178.746 2.312 RESID 81 (A): CA 54.950 54.950 55.130 -0.180 RESID 81 (A): CB 18.381 18.381 18.065 0.316 RESID 81 (A): H 8.820 8.820 8.300 0.520 RESID 82 (A): N 122.226 122.226 120.839 1.387 RESID 82 (A): HA 4.220 4.220 4.213 0.007 RESID 82 (A): C 181.840 181.840 179.793 2.047 RESID 82 (A): CA 54.843 54.843 54.684 0.159 RESID 82 (A): CB 19.041 19.041 18.484 0.557 RESID 82 (A): H 8.251 8.251 7.645 0.606 RESID 83 (W): N 123.378 123.378 117.824 5.554 RESID 83 (W): HA 4.535 4.535 4.318 0.217 RESID 83 (W): C 178.554 178.554 178.475 0.079 RESID 83 (W): CA 59.569 59.569 58.676 0.893 RESID 83 (W): CB 28.215 28.215 28.396 -0.181 RESID 83 (W): H 9.365 9.365 8.509 0.856 RESID 84 (N): N 118.259 118.259 118.292 -0.033 RESID 84 (N): HA 4.617 4.617 3.910 0.707 RESID 84 (N): C 177.349 177.349 176.955 0.394 RESID 84 (N): CA 57.110 57.110 56.260 0.851 RESID 84 (N): CB 39.230 39.230 38.191 1.039 RESID 84 (N): H 9.144 9.144 8.147 0.997 RESID 85 (Q): N 116.239 116.239 120.394 -4.155 RESID 85 (Q): HA 4.005 4.005 3.952 0.053 RESID 85 (Q): C 179.442 179.442 178.241 1.201 RESID 85 (Q): CA 58.775 58.775 58.707 0.068 RESID 85 (Q): CB 27.824 27.824 28.656 -0.832 RESID 85 (Q): H 7.498 7.498 7.529 -0.031 RESID 86 (L): N 121.605 121.605 119.881 1.724 RESID 86 (L): HA 4.040 4.040 4.147 -0.107 RESID 86 (L): C 179.299 179.299 179.405 -0.106 RESID 86 (L): CA 57.983 57.983 57.532 0.451 RESID 86 (L): CB 41.896 41.896 41.468 0.428 RESID 86 (L): H 8.166 8.166 8.300 -0.134 RESID 87 (M): N 117.886 117.886 116.033 1.853 RESID 87 (M): HA 3.750 3.750 3.247 0.503 RESID 87 (M): C 177.891 177.891 178.904 -1.013 RESID 87 (M): CA 59.509 59.509 57.976 1.533 RESID 87 (M): CB 34.881 34.881 31.660 3.221 RESID 87 (M): H 8.212 8.212 7.412 0.800 RESID 88 (L): N 117.541 117.541 115.549 1.992 RESID 88 (L): HA 4.059 4.059 4.437 -0.378 RESID 88 (L): C 179.033 179.033 178.614 0.419 RESID 88 (L): CA 57.182 57.182 56.348 0.834 RESID 88 (L): CB 42.400 42.400 42.072 0.328 RESID 88 (L): H 7.893 7.893 7.661 0.232 RESID 89 (S): N 113.194 113.194 112.198 0.996 RESID 89 (S): HA 4.036 4.036 4.503 -0.467 RESID 89 (S): C 174.880 174.880 175.278 -0.398 RESID 89 (S): CA 59.957 59.957 59.452 0.506 RESID 89 (S): CB 63.956 63.956 64.275 -0.319 RESID 89 (S): H 7.951 7.951 8.314 -0.363 RESID 90 (R): N 121.967 121.967 116.845 5.122 RESID 90 (R): HA 4.705 4.705 4.090 0.615 RESID 90 (R): C 175.626 175.626 175.518 0.108 RESID 90 (R): CA 53.937 53.937 58.311 -4.374 RESID 90 (R): CB 29.589 29.589 28.957 0.632 RESID 90 (R): H 7.913 7.913 8.420 -0.507 RESID 91 (S): N 117.139 117.139 115.439 1.700 RESID 91 (S): C 173.346 173.346 172.455 0.891 RESID 91 (S): CA 57.077 57.077 58.428 -1.351 RESID 91 (S): CB 63.455 63.455 63.441 0.014 RESID 91 (S): H 7.731 7.731 7.900 -0.169 RESID 92 (P): HA 4.423 4.423 4.854 -0.431 RESID 92 (P): CA 63.392 63.392 63.435 -0.043 RESID 92 (P): CB 31.895 31.895 32.255 -0.360 N HA C CA CB H RESID 16 (R): -2.628 -0.026 ----- 0.858 0.165 -0.402 RESID 17 (H): 0.535 0.042 ----- 0.370 0.576 -0.434 RESID 18 (A): 0.269 0.051 1.596 -0.046 0.611 0.630 RESID 19 (A): 1.992 0.091 ----- 0.624 -0.456 0.786 RESID 20 (D): -1.522 0.381 ----- -0.608 -0.793 0.513 RESID 21 (Y): 0.771 -0.217 -1.278 0.169 -0.158 0.285 RESID 22 (Q): -0.943 0.026 0.272 0.073 -0.860 0.382 RESID 23 (Q): -1.625 -0.026 -0.821 0.257 0.093 0.007 RESID 24 (L): 0.732 0.049 ----- 0.348 -0.011 -0.484 RESID 25 (R): -0.988 -0.258 -0.998 0.705 0.260 0.278 RESID 26 (E): -3.539 -0.174 ----- 0.239 -0.169 0.285 RESID 27 (R): -0.877 0.023 0.269 1.018 0.448 0.452 RESID 28 (L): 2.741 0.091 0.237 0.729 1.163 0.702 RESID 29 (I): -1.276 -0.293 0.031 2.084 0.697 0.250 RESID 30 (Q): -1.650 0.187 1.220 -0.648 0.240 -0.331 RESID 31 (E): 2.464 -0.208 0.081 1.758 0.543 1.021 RESID 32 (L): -2.043 0.034 -0.640 -1.054 -1.048 0.100 RESID 33 (N): 2.370 0.074 -0.058 -0.192 0.127 -0.084 RESID 34 (L): -2.039 0.103 1.407 0.685 -0.365 -0.185 RESID 35 (T): 1.667 -0.051 ----- 1.983 -1.363 0.159 RESID 36 (P): ----- -0.162 ----- 0.904 0.060 ----- RESID 37 (Q): -2.289 -0.351 ----- 1.694 -0.515 -0.379 RESID 38 (Q): -1.779 -0.348 0.917 1.220 1.631 -0.385 RESID 39 (L): 4.607 -0.216 ----- 0.973 -1.383 0.023 RESID 40 (H): 4.334 -0.100 ----- -0.241 3.333 -0.268 RESID 42 (E): -4.309 0.240 ----- -1.249 -0.003 0.111 RESID 43 (S): 3.328 -0.250 ----- 1.607 -2.031 -0.307 RESID 44 (N): 3.981 -0.730 0.008 0.268 -0.869 0.562 RESID 45 (L): 5.593 -0.514 ----- -0.150 0.266 0.470 RESID 46 (I): 2.318 0.308 3.535 1.326 0.111 -0.444 RESID 47 (Q): 3.857 -0.337 2.568 1.886 -1.572 0.019 RESID 48 (A): -3.794 -0.320 0.190 2.683 -2.664 0.186 RESID 49 (G): -4.812 ----- 0.527 -0.385 ----- -1.138 RESID 50 (L): -3.776 -0.449 -1.836 2.308 -4.071 0.757 RESID 54 (R): 0.238 0.556 2.209 1.155 0.783 0.292 RESID 55 (L): 1.590 0.065 ----- 0.593 0.144 0.815 RESID 56 (M): 1.980 0.112 ----- 1.127 -0.018 -0.122 RESID 57 (R): -0.210 0.437 ----- 0.136 0.095 0.088 RESID 58 (W): 1.811 0.616 ----- 2.147 -0.821 0.490 RESID 59 (L): 2.935 0.440 ----- 0.498 0.031 0.319 RESID 60 (H): 2.923 -0.047 ----- 2.080 0.406 0.397 RESID 61 (W): 0.454 -0.185 ----- 0.869 -0.599 0.654 RESID 62 (F): 4.630 -0.489 ----- 5.386 0.853 1.803 RESID 63 (R): -2.392 0.076 2.400 1.000 0.168 0.788 RESID 64 (K): 3.142 -0.140 0.985 0.605 0.198 1.015 RESID 65 (N): 0.278 0.115 -1.485 1.062 0.407 -0.551 RESID 66 (G): -0.801 ----- ----- 0.634 ----- -0.133 RESID 67 (Y): -1.881 0.177 ----- -0.284 0.430 0.821 RESID 68 (R): -1.666 -0.077 -0.198 -0.985 -0.756 -0.218 RESID 69 (L): -4.835 -0.003 -0.278 -0.698 -1.434 -0.795 RESID 70 (T): -7.745 0.149 ----- -0.858 1.360 -0.266 RESID 71 (L): -2.587 -0.199 -0.099 0.695 0.904 0.083 RESID 72 (R): -3.908 -0.382 0.569 -0.135 -0.447 -0.335 RESID 73 (E): -0.478 -0.249 ----- 0.066 0.462 -0.502 RESID 74 (L): 0.100 -0.829 1.873 1.452 0.189 -0.123 RESID 75 (Y): -2.866 -0.477 -0.209 0.307 0.725 0.648 RESID 76 (A): -2.068 -0.397 0.935 0.826 -1.135 -0.555 RESID 77 (A): -3.833 ----- -0.772 0.137 -0.827 -1.223 RESID 78 (P): ----- 0.043 ----- -1.096 -3.873 ----- RESID 79 (T): -0.735 -0.049 -1.267 -1.923 0.027 0.394 RESID 80 (L): -0.212 -0.239 ----- 0.982 0.543 0.946 RESID 81 (A): -3.668 0.144 2.312 -0.180 0.316 0.520 RESID 82 (A): 1.387 0.007 2.047 0.159 0.557 0.606 RESID 83 (W): 5.554 0.217 0.079 0.893 -0.181 0.856 RESID 84 (N): -0.033 0.707 0.394 0.851 1.039 0.997 RESID 85 (Q): -4.155 0.053 1.201 0.068 -0.832 -0.031 RESID 86 (L): 1.724 -0.107 -0.106 0.451 0.428 -0.134 RESID 87 (M): 1.853 0.503 -1.013 1.533 3.221 0.800 RESID 88 (L): 1.992 -0.378 0.419 0.834 0.328 0.232 RESID 89 (S): 0.996 -0.467 -0.398 0.506 -0.319 -0.363 RESID 90 (R): 5.122 0.615 0.108 -4.374 0.632 -0.507 RESID 91 (S): 1.700 ----- 0.891 -1.351 0.014 -0.169 RESID 92 (P): ----- -0.431 ----- -0.043 -0.360 ----- DATA CS_STAT_INFO N RMS: 2.842 ppm Count: 71 Average Difference: 0.017 +/- 2.862 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 74 Average Difference: 0.036 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.228 ppm Count: 45 Average Difference: -0.388 +/- 1.178 ppm DATA CS_STAT_INFO CA RMS: 1.317 ppm Count: 74 Average Difference: -0.510 +/- 1.223 ppm DATA CS_STAT_INFO CB RMS: 1.154 ppm Count: 72 Average Difference: 0.087 +/- 1.159 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 71 Average Difference: -0.151 +/- 0.551 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.829 119.829 119.321 0.508 RESID 15 (N): HA 4.728 4.728 4.770 -0.042 RESID 15 (N): C 175.877 175.877 177.386 -1.509 RESID 15 (N): CA 53.570 53.570 52.986 0.584 RESID 15 (N): CB 38.660 38.660 39.542 -0.882 RESID 15 (N): H 8.415 8.415 8.521 -0.106 RESID 16 (R): N 122.040 122.040 125.300 -3.260 RESID 16 (R): HA 4.218 4.218 4.040 0.178 RESID 16 (R): CA 57.723 57.723 58.851 -1.128 RESID 16 (R): CB 30.262 30.262 29.829 0.433 RESID 16 (R): H 8.338 8.338 8.959 -0.621 RESID 17 (H): N 118.569 118.569 117.388 1.181 RESID 17 (H): HA 4.575 4.575 4.697 -0.122 RESID 17 (H): CA 58.376 58.376 56.683 1.693 RESID 17 (H): CB 30.352 30.352 30.799 -0.447 RESID 17 (H): H 8.390 8.390 9.337 -0.947 RESID 18 (A): N 122.055 122.055 122.698 -0.643 RESID 18 (A): HA 4.188 4.188 4.160 0.028 RESID 18 (A): C 179.956 179.956 178.160 1.796 RESID 18 (A): CA 54.286 54.286 54.287 -0.001 RESID 18 (A): CB 18.815 18.815 18.217 0.598 RESID 18 (A): H 8.427 8.427 8.120 0.307 RESID 19 (A): N 122.616 122.616 121.364 1.252 RESID 19 (A): HA 4.276 4.276 4.048 0.229 RESID 19 (A): CA 55.050 55.050 54.987 0.063 RESID 19 (A): CB 18.336 18.336 18.394 -0.058 RESID 19 (A): H 8.397 8.397 8.205 0.192 RESID 20 (D): N 118.761 118.761 119.154 -0.393 RESID 20 (D): HA 4.832 4.832 4.609 0.223 RESID 20 (D): CA 56.649 56.649 57.571 -0.922 RESID 20 (D): CB 40.145 40.145 41.128 -0.983 RESID 20 (D): H 8.305 8.305 8.333 -0.028 RESID 21 (Y): N 120.921 120.921 120.849 0.072 RESID 21 (Y): HA 4.055 4.055 4.309 -0.254 RESID 21 (Y): C 176.215 176.215 177.682 -1.467 RESID 21 (Y): CA 61.890 61.890 61.304 0.585 RESID 21 (Y): CB 38.556 38.556 38.370 0.186 RESID 21 (Y): H 8.662 8.662 8.286 0.376 RESID 22 (Q): N 117.709 117.709 117.857 -0.148 RESID 22 (Q): HA 3.830 3.830 3.805 0.025 RESID 22 (Q): C 178.263 178.263 178.612 -0.349 RESID 22 (Q): CA 59.121 59.121 59.784 -0.663 RESID 22 (Q): CB 27.518 27.518 28.288 -0.770 RESID 22 (Q): H 8.230 8.230 8.731 -0.501 RESID 23 (Q): N 118.536 118.536 118.480 0.056 RESID 23 (Q): HA 4.098 4.098 4.081 0.017 RESID 23 (Q): C 177.480 177.480 178.540 -1.060 RESID 23 (Q): CA 59.071 59.071 58.937 0.134 RESID 23 (Q): CB 28.888 28.888 28.553 0.335 RESID 23 (Q): H 7.998 7.998 7.741 0.257 RESID 24 (L): N 121.913 121.913 122.015 -0.102 RESID 24 (L): HA 3.439 3.439 3.234 0.205 RESID 24 (L): CA 58.095 58.095 58.082 0.013 RESID 24 (L): CB 41.718 41.718 41.521 0.197 RESID 24 (L): H 8.015 8.015 8.554 -0.539 RESID 25 (R): N 116.667 116.667 118.080 -1.413 RESID 25 (R): HA 3.397 3.397 3.604 -0.207 RESID 25 (R): C 177.480 177.480 178.409 -0.929 RESID 25 (R): CA 60.240 60.240 59.333 0.907 RESID 25 (R): CB 29.861 29.861 29.626 0.235 RESID 25 (R): H 7.973 7.973 8.119 -0.146 RESID 26 (E): N 115.926 115.926 119.248 -3.322 RESID 26 (E): HA 3.830 3.830 4.002 -0.172 RESID 26 (E): CA 59.525 59.525 59.373 0.152 RESID 26 (E): CB 29.410 29.410 29.544 -0.134 RESID 26 (E): H 8.145 8.145 7.601 0.544 RESID 27 (R): N 118.785 118.785 119.056 -0.271 RESID 27 (R): HA 4.141 4.141 4.084 0.057 RESID 27 (R): C 179.270 179.270 179.341 -0.071 RESID 27 (R): CA 59.030 59.030 58.727 0.303 RESID 27 (R): CB 30.091 30.091 29.959 0.132 RESID 27 (R): H 8.265 8.265 8.023 0.242 RESID 28 (L): N 122.113 122.113 120.928 1.185 RESID 28 (L): HA 4.101 4.101 4.229 -0.128 RESID 28 (L): C 178.766 178.766 179.015 -0.249 RESID 28 (L): CA 58.589 58.589 58.651 -0.062 RESID 28 (L): CB 42.536 42.536 41.521 1.015 RESID 28 (L): H 8.384 8.384 8.043 0.341 RESID 29 (I): N 117.570 117.570 117.724 -0.154 RESID 29 (I): HA 3.340 3.340 3.667 -0.327 RESID 29 (I): C 177.984 177.984 177.634 0.350 RESID 29 (I): CA 66.197 66.197 64.509 1.688 RESID 29 (I): CB 37.796 37.796 37.221 0.575 RESID 29 (I): H 7.905 7.905 7.356 0.549 RESID 30 (Q): N 116.386 116.386 116.410 -0.024 RESID 30 (Q): HA 4.161 4.161 4.058 0.103 RESID 30 (Q): C 179.376 179.376 177.495 1.881 RESID 30 (Q): CA 58.432 58.432 58.498 -0.067 RESID 30 (Q): CB 28.722 28.722 28.021 0.701 RESID 30 (Q): H 7.282 7.282 7.974 -0.692 RESID 31 (E): N 120.289 120.289 117.930 2.359 RESID 31 (E): HA 4.030 4.030 4.327 -0.297 RESID 31 (E): C 178.395 178.395 178.242 0.153 RESID 31 (E): CA 59.393 59.393 57.671 1.722 RESID 31 (E): CB 30.477 30.477 30.134 0.343 RESID 31 (E): H 8.811 8.811 7.696 1.115 RESID 32 (L): N 115.140 115.140 117.587 -2.447 RESID 32 (L): HA 4.382 4.382 4.381 0.001 RESID 32 (L): C 176.138 176.138 177.372 -1.234 RESID 32 (L): CA 54.115 54.115 55.658 -1.543 RESID 32 (L): CB 41.350 41.350 42.422 -1.071 RESID 32 (L): H 8.104 8.104 8.210 -0.106 RESID 33 (N): N 116.740 116.740 115.578 1.162 RESID 33 (N): HA 4.451 4.451 4.416 0.035 RESID 33 (N): C 174.288 174.288 174.160 0.128 RESID 33 (N): CA 53.952 53.952 54.035 -0.083 RESID 33 (N): CB 36.926 36.926 37.478 -0.552 RESID 33 (N): H 7.790 7.790 8.013 -0.223 RESID 34 (L): N 117.167 117.167 114.283 2.884 RESID 34 (L): HA 4.807 4.807 4.932 -0.125 RESID 34 (L): C 176.540 176.540 175.352 1.188 RESID 34 (L): CA 53.113 53.113 53.400 -0.287 RESID 34 (L): CB 44.723 44.723 44.316 0.407 RESID 34 (L): H 7.743 7.743 7.618 0.125 RESID 35 (T): N 110.801 110.801 107.470 3.331 RESID 35 (T): HA 4.806 4.806 4.731 0.075 RESID 35 (T): CA 59.532 59.532 59.040 0.492 RESID 35 (T): CB 68.634 68.634 69.080 -0.446 RESID 35 (T): H 7.991 7.991 7.983 0.008 RESID 36 (P): HA 4.077 4.077 4.189 -0.112 RESID 36 (P): CA 65.653 65.653 65.177 0.476 RESID 36 (P): CB 31.762 31.762 31.776 -0.014 RESID 37 (Q): N 112.861 112.861 115.234 -2.373 RESID 37 (Q): HA 4.097 4.097 4.372 -0.275 RESID 37 (Q): CA 57.896 57.896 56.517 1.379 RESID 37 (Q): CB 27.971 27.971 28.693 -0.722 RESID 37 (Q): H 7.998 7.998 8.462 -0.464 RESID 38 (Q): N 116.463 116.463 118.723 -2.260 RESID 38 (Q): HA 4.184 4.184 4.376 -0.192 RESID 38 (Q): C 175.595 175.595 174.387 1.208 RESID 38 (Q): CA 56.420 56.420 55.110 1.310 RESID 38 (Q): CB 31.149 31.149 29.559 1.589 RESID 38 (Q): H 7.654 7.654 8.182 -0.528 RESID 39 (L): N 120.715 120.715 117.765 2.950 RESID 39 (L): HA 4.379 4.379 4.572 -0.193 RESID 39 (L): CA 53.979 53.979 52.956 1.023 RESID 39 (L): CB 41.823 41.823 43.713 -1.890 RESID 39 (L): H 7.268 7.268 7.299 -0.031 RESID 40 (H): N 124.732 124.732 120.734 3.998 RESID 40 (H): HA 4.830 4.830 5.043 -0.213 RESID 40 (H): CA 54.768 54.768 56.058 -1.290 RESID 40 (H): CB 31.330 31.330 27.976 3.354 RESID 40 (H): H 8.170 8.170 8.639 -0.469 RESID 42 (E): N 113.740 113.740 118.774 -5.034 RESID 42 (E): HA 4.543 4.543 4.348 0.195 RESID 42 (E): CA 55.317 55.317 57.144 -1.827 RESID 42 (E): CB 29.196 29.196 29.074 0.122 RESID 42 (E): H 8.805 8.805 8.653 0.152 RESID 43 (S): N 118.020 118.020 116.290 1.730 RESID 43 (S): HA 4.088 4.088 4.501 -0.413 RESID 43 (S): CA 60.206 60.206 57.154 3.052 RESID 43 (S): CB 62.807 62.807 64.674 -1.867 RESID 43 (S): H 7.472 7.472 7.831 -0.359 RESID 44 (N): N 123.274 123.274 119.922 3.352 RESID 44 (N): HA 4.394 4.394 4.708 -0.314 RESID 44 (N): C 176.885 176.885 176.915 -0.030 RESID 44 (N): CA 54.003 54.003 53.739 0.264 RESID 44 (N): CB 38.449 38.449 38.764 -0.315 RESID 44 (N): H 8.800 8.800 8.545 0.255 RESID 45 (L): N 128.761 128.761 127.264 1.497 RESID 45 (L): HA 3.745 3.745 4.235 -0.490 RESID 45 (L): CA 57.144 57.144 56.589 0.555 RESID 45 (L): CB 42.295 42.295 41.898 0.397 RESID 45 (L): H 9.382 9.382 8.927 0.455 RESID 46 (I): N 119.381 119.381 116.563 2.818 RESID 46 (I): HA 4.263 4.263 4.151 0.112 RESID 46 (I): C 180.905 180.905 176.974 3.931 RESID 46 (I): CA 63.686 63.686 60.817 2.869 RESID 46 (I): CB 36.706 36.706 36.742 -0.036 RESID 46 (I): H 7.672 7.672 7.898 -0.226 RESID 47 (Q): N 121.800 121.800 116.650 5.150 RESID 47 (Q): HA 4.003 4.003 4.329 -0.326 RESID 47 (Q): C 177.706 177.706 175.319 2.387 RESID 47 (Q): CA 58.241 58.241 55.772 2.469 RESID 47 (Q): CB 28.030 28.030 29.691 -1.661 RESID 47 (Q): H 8.157 8.157 7.673 0.484 RESID 48 (A): N 117.705 117.705 121.896 -4.191 RESID 48 (A): HA 4.267 4.267 4.606 -0.339 RESID 48 (A): C 176.646 176.646 176.529 0.117 RESID 48 (A): CA 52.724 52.724 50.483 2.241 RESID 48 (A): CB 18.615 18.615 21.291 -2.676 RESID 48 (A): H 7.441 7.441 7.206 0.235 RESID 49 (G): N 102.970 102.970 107.862 -4.892 RESID 49 (G): C 174.493 174.493 173.940 0.553 RESID 49 (G): CA 44.972 44.972 45.230 -0.258 RESID 49 (G): H 7.459 7.459 8.654 -1.195 RESID 50 (L): N 123.062 123.062 127.150 -4.088 RESID 50 (L): HA 4.251 4.251 4.790 -0.539 RESID 50 (L): C 173.497 173.497 175.039 -1.542 RESID 50 (L): CA 56.214 56.214 54.611 1.603 RESID 50 (L): CB 41.778 41.778 44.633 -2.855 RESID 50 (L): H 8.543 8.543 7.799 0.744 RESID 54 (R): N 121.206 121.206 120.739 0.467 RESID 54 (R): HA 4.091 4.091 3.847 0.244 RESID 54 (R): C 179.604 179.604 177.873 1.731 RESID 54 (R): CA 59.590 59.590 57.302 2.288 RESID 54 (R): CB 30.619 30.619 30.602 0.017 RESID 54 (R): H 8.456 8.456 7.961 0.495 RESID 55 (L): N 121.118 121.118 121.576 -0.458 RESID 55 (L): HA 4.390 4.390 4.379 0.011 RESID 55 (L): CA 59.006 59.006 58.728 0.278 RESID 55 (L): CB 41.668 41.668 41.823 -0.155 RESID 55 (L): H 9.057 9.057 8.569 0.488 RESID 56 (M): N 118.071 118.071 115.839 2.232 RESID 56 (M): HA 4.282 4.282 4.215 0.067 RESID 56 (M): CA 58.015 58.015 57.767 0.248 RESID 56 (M): CB 31.403 31.403 31.012 0.391 RESID 56 (M): H 7.954 7.954 8.076 -0.122 RESID 57 (R): N 119.697 119.697 119.877 -0.180 RESID 57 (R): HA 4.098 4.098 3.931 0.167 RESID 57 (R): CA 59.793 59.793 59.367 0.426 RESID 57 (R): CB 29.477 29.477 29.715 -0.238 RESID 57 (R): H 7.616 7.616 8.010 -0.394 RESID 58 (W): N 121.853 121.853 119.373 2.480 RESID 58 (W): HA 4.469 4.469 4.078 0.391 RESID 58 (W): CA 61.003 61.003 59.239 1.764 RESID 58 (W): CB 28.280 28.280 29.266 -0.986 RESID 58 (W): H 8.228 8.228 7.835 0.393 RESID 59 (L): N 121.724 121.724 117.565 4.159 RESID 59 (L): HA 4.263 4.263 3.772 0.491 RESID 59 (L): CA 58.987 58.987 58.596 0.391 RESID 59 (L): CB 40.871 40.871 41.407 -0.536 RESID 59 (L): H 8.654 8.654 7.569 1.085 RESID 60 (H): N 117.030 117.030 116.989 0.041 RESID 60 (H): HA 4.377 4.377 4.277 0.100 RESID 60 (H): CA 59.804 59.804 59.697 0.107 RESID 60 (H): CB 29.929 29.929 30.367 -0.438 RESID 60 (H): H 7.916 7.916 7.608 0.308 RESID 61 (W): N 123.142 123.142 120.600 2.542 RESID 61 (W): HA 4.013 4.013 4.439 -0.426 RESID 61 (W): CA 62.607 62.607 60.390 2.217 RESID 61 (W): CB 28.767 28.767 30.199 -1.432 RESID 61 (W): H 8.120 8.120 7.256 0.864 RESID 62 (F): N 120.033 120.033 116.997 3.036 RESID 62 (F): HA 4.195 4.195 4.331 -0.136 RESID 62 (F): CA 63.686 63.686 59.458 4.228 RESID 62 (F): CB 38.673 38.673 37.632 1.042 RESID 62 (F): H 9.446 9.446 7.912 1.534 RESID 63 (R): N 118.582 118.582 121.399 -2.817 RESID 63 (R): HA 4.254 4.254 4.180 0.074 RESID 63 (R): C 181.343 181.343 178.514 2.829 RESID 63 (R): CA 59.341 59.341 58.595 0.746 RESID 63 (R): CB 29.657 29.657 29.206 0.451 RESID 63 (R): H 8.681 8.681 7.906 0.775 RESID 64 (K): N 122.757 122.757 119.448 3.309 RESID 64 (K): HA 4.029 4.029 3.848 0.181 RESID 64 (K): C 177.573 177.573 177.807 -0.234 RESID 64 (K): CA 58.695 58.695 58.830 -0.135 RESID 64 (K): CB 31.428 31.428 31.937 -0.509 RESID 64 (K): H 8.676 8.676 7.472 1.204 RESID 65 (N): N 115.716 115.716 114.279 1.437 RESID 65 (N): HA 4.538 4.538 4.701 -0.163 RESID 65 (N): C 173.440 173.440 174.142 -0.702 RESID 65 (N): CA 53.719 53.719 51.794 1.925 RESID 65 (N): CB 39.000 39.000 37.638 1.362 RESID 65 (N): H 7.234 7.234 7.598 -0.364 RESID 66 (G): N 105.195 105.195 106.610 -1.415 RESID 66 (G): CA 45.537 45.537 45.544 -0.007 RESID 66 (G): H 7.596 7.596 7.923 -0.327 RESID 67 (Y): N 119.719 119.719 120.349 -0.630 RESID 67 (Y): HA 4.554 4.554 4.574 -0.020 RESID 67 (Y): CA 57.807 57.807 55.913 1.894 RESID 67 (Y): CB 38.500 38.500 36.995 1.505 RESID 67 (Y): H 8.237 8.237 7.344 0.893 RESID 68 (R): N 125.606 125.606 125.556 0.050 RESID 68 (R): HA 4.389 4.389 4.752 -0.363 RESID 68 (R): C 174.559 174.559 175.513 -0.954 RESID 68 (R): CA 55.676 55.676 55.816 -0.140 RESID 68 (R): CB 28.482 28.482 30.381 -1.899 RESID 68 (R): H 8.530 8.530 8.352 0.178 RESID 69 (L): N 122.142 122.142 126.489 -4.347 RESID 69 (L): HA 4.713 4.713 4.792 -0.079 RESID 69 (L): C 175.706 175.706 176.091 -0.385 RESID 69 (L): CA 53.341 53.341 53.446 -0.105 RESID 69 (L): CB 44.311 44.311 45.816 -1.504 RESID 69 (L): H 7.407 7.407 8.419 -1.012 RESID 70 (T): N 109.735 109.735 116.614 -6.879 RESID 70 (T): HA 4.722 4.722 4.539 0.183 RESID 70 (T): CA 59.424 59.424 60.888 -1.464 RESID 70 (T): CB 72.076 72.076 70.022 2.054 RESID 70 (T): H 8.152 8.152 9.321 -1.169 RESID 71 (L): N 122.488 122.488 121.688 0.800 RESID 71 (L): HA 3.876 3.876 4.296 -0.420 RESID 71 (L): C 178.622 178.622 178.897 -0.275 RESID 71 (L): CA 58.343 58.343 57.284 1.059 RESID 71 (L): CB 41.866 41.866 41.103 0.763 RESID 71 (L): H 8.820 8.820 8.479 0.341 RESID 72 (R): N 115.907 115.907 120.265 -4.358 RESID 72 (R): HA 3.779 3.779 4.363 -0.584 RESID 72 (R): C 178.980 178.980 178.195 0.785 RESID 72 (R): CA 59.258 59.258 59.382 -0.124 RESID 72 (R): CB 29.615 29.615 30.015 -0.400 RESID 72 (R): H 8.268 8.268 8.547 -0.279 RESID 73 (E): N 117.413 117.413 118.326 -0.913 RESID 73 (E): HA 3.929 3.929 4.133 -0.204 RESID 73 (E): CA 59.103 59.103 59.995 -0.892 RESID 73 (E): CB 29.750 29.750 28.841 0.909 RESID 73 (E): H 7.438 7.438 8.870 -1.432 RESID 74 (L): N 117.442 117.442 118.684 -1.242 RESID 74 (L): HA 3.906 3.906 4.414 -0.508 RESID 74 (L): C 179.405 179.405 179.193 0.212 RESID 74 (L): CA 57.395 57.395 56.826 0.569 RESID 74 (L): CB 41.861 41.861 41.306 0.555 RESID 74 (L): H 7.358 7.358 7.446 -0.088 RESID 75 (Y): N 115.237 115.237 119.614 -4.377 RESID 75 (Y): HA 4.036 4.036 4.407 -0.371 RESID 75 (Y): C 176.882 176.882 176.664 0.218 RESID 75 (Y): CA 60.229 60.229 60.492 -0.263 RESID 75 (Y): CB 39.484 39.484 38.088 1.396 RESID 75 (Y): H 8.088 8.088 7.445 0.643 RESID 76 (A): N 118.861 118.861 119.908 -1.047 RESID 76 (A): HA 3.948 3.948 4.298 -0.350 RESID 76 (A): C 178.170 178.170 177.476 0.694 RESID 76 (A): CA 54.270 54.270 53.492 0.778 RESID 76 (A): CB 18.494 18.494 19.902 -1.408 RESID 76 (A): H 7.793 7.793 8.042 -0.249 RESID 77 (A): N 116.989 116.989 120.458 -3.469 RESID 77 (A): C 173.807 173.807 174.582 -0.775 RESID 77 (A): CA 49.652 49.652 49.447 0.205 RESID 77 (A): CB 19.173 19.173 19.517 -0.344 RESID 77 (A): H 6.639 6.639 7.829 -1.190 RESID 78 (P): HA 5.017 5.017 5.143 -0.126 RESID 78 (P): CA 61.518 61.518 62.718 -1.200 RESID 78 (P): CB 26.471 26.471 30.376 -3.905 RESID 79 (T): N 111.926 111.926 112.586 -0.660 RESID 79 (T): HA 4.384 4.384 4.427 -0.043 RESID 79 (T): C 172.978 172.978 174.567 -1.589 RESID 79 (T): CA 58.065 58.065 59.857 -1.792 RESID 79 (T): CB 72.268 72.268 72.365 -0.097 RESID 79 (T): H 7.665 7.665 7.249 0.416 RESID 80 (L): N 123.225 123.225 124.303 -1.078 RESID 80 (L): HA 3.742 3.742 4.037 -0.295 RESID 80 (L): CA 58.162 58.162 57.751 0.411 RESID 80 (L): CB 41.569 41.569 41.268 0.301 RESID 80 (L): H 9.616 9.616 8.962 0.654 RESID 81 (A): N 119.691 119.691 122.467 -2.776 RESID 81 (A): HA 4.145 4.145 3.888 0.257 RESID 81 (A): C 181.058 181.058 178.893 2.165 RESID 81 (A): CA 54.950 54.950 55.132 -0.182 RESID 81 (A): CB 18.381 18.381 17.942 0.439 RESID 81 (A): H 8.820 8.820 7.580 1.240 RESID 82 (A): N 122.226 122.226 121.166 1.060 RESID 82 (A): HA 4.220 4.220 4.422 -0.202 RESID 82 (A): C 181.840 181.840 179.791 2.049 RESID 82 (A): CA 54.843 54.843 54.170 0.672 RESID 82 (A): CB 19.041 19.041 18.759 0.282 RESID 82 (A): H 8.251 8.251 7.579 0.672 RESID 83 (W): N 123.378 123.378 118.649 4.729 RESID 83 (W): HA 4.535 4.535 4.258 0.277 RESID 83 (W): C 178.554 178.554 178.464 0.090 RESID 83 (W): CA 59.569 59.569 59.234 0.335 RESID 83 (W): CB 28.215 28.215 28.307 -0.092 RESID 83 (W): H 9.365 9.365 8.689 0.676 RESID 84 (N): N 118.259 118.259 118.040 0.219 RESID 84 (N): HA 4.617 4.617 4.067 0.550 RESID 84 (N): C 177.349 177.349 177.168 0.181 RESID 84 (N): CA 57.110 57.110 56.401 0.709 RESID 84 (N): CB 39.230 39.230 38.010 1.220 RESID 84 (N): H 9.144 9.144 8.250 0.894 RESID 85 (Q): N 116.239 116.239 119.232 -2.993 RESID 85 (Q): HA 4.005 4.005 4.091 -0.086 RESID 85 (Q): C 179.442 179.442 179.048 0.394 RESID 85 (Q): CA 58.775 58.775 58.486 0.289 RESID 85 (Q): CB 27.824 27.824 28.804 -0.980 RESID 85 (Q): H 7.498 7.498 7.433 0.065 RESID 86 (L): N 121.605 121.605 120.066 1.539 RESID 86 (L): HA 4.040 4.040 3.879 0.161 RESID 86 (L): C 179.299 179.299 179.350 -0.051 RESID 86 (L): CA 57.983 57.983 57.763 0.220 RESID 86 (L): CB 41.896 41.896 41.641 0.255 RESID 86 (L): H 8.166 8.166 8.398 -0.232 RESID 87 (M): N 117.886 117.886 117.471 0.415 RESID 87 (M): HA 3.750 3.750 3.405 0.345 RESID 87 (M): C 177.891 177.891 177.454 0.437 RESID 87 (M): CA 59.509 59.509 58.512 0.997 RESID 87 (M): CB 34.881 34.881 32.445 2.436 RESID 87 (M): H 8.212 8.212 7.754 0.458 RESID 88 (L): N 117.541 117.541 113.373 4.168 RESID 88 (L): HA 4.059 4.059 3.822 0.237 RESID 88 (L): C 179.033 179.033 178.782 0.251 RESID 88 (L): CA 57.182 57.182 57.603 -0.421 RESID 88 (L): CB 42.400 42.400 41.578 0.822 RESID 88 (L): H 7.893 7.893 7.732 0.161 RESID 89 (S): N 113.194 113.194 113.420 -0.226 RESID 89 (S): HA 4.036 4.036 4.395 -0.359 RESID 89 (S): C 174.880 174.880 175.212 -0.332 RESID 89 (S): CA 59.957 59.957 58.833 1.124 RESID 89 (S): CB 63.956 63.956 64.461 -0.505 RESID 89 (S): H 7.951 7.951 7.907 0.044 RESID 90 (R): N 121.967 121.967 118.692 3.275 RESID 90 (R): HA 4.705 4.705 4.031 0.674 RESID 90 (R): C 175.626 175.626 175.021 0.605 RESID 90 (R): CA 53.937 53.937 56.724 -2.787 RESID 90 (R): CB 29.589 29.589 27.358 2.231 RESID 90 (R): H 7.913 7.913 8.020 -0.107 RESID 91 (S): N 117.139 117.139 109.050 8.089 RESID 91 (S): C 173.346 173.346 172.987 0.359 RESID 91 (S): CA 57.077 57.077 61.317 -4.240 RESID 91 (S): CB 63.455 63.455 61.303 2.152 RESID 91 (S): H 7.731 7.731 8.324 -0.593 RESID 92 (P): HA 4.423 4.423 4.282 0.141 RESID 92 (P): CA 63.392 63.392 64.226 -0.834 RESID 92 (P): CB 31.895 31.895 31.782 0.113 N HA C CA CB H RESID 16 (R): -3.260 0.178 ----- -1.128 0.433 -0.621 RESID 17 (H): 1.181 -0.122 ----- 1.693 -0.447 -0.947 RESID 18 (A): -0.643 0.028 1.796 -0.001 0.598 0.307 RESID 19 (A): 1.252 0.229 ----- 0.063 -0.058 0.192 RESID 20 (D): -0.393 0.223 ----- -0.922 -0.983 -0.028 RESID 21 (Y): 0.072 -0.254 -1.467 0.585 0.186 0.376 RESID 22 (Q): -0.148 0.025 -0.349 -0.663 -0.770 -0.501 RESID 23 (Q): 0.056 0.017 -1.060 0.134 0.335 0.257 RESID 24 (L): -0.102 0.205 ----- 0.013 0.197 -0.539 RESID 25 (R): -1.413 -0.207 -0.929 0.907 0.235 -0.146 RESID 26 (E): -3.322 -0.172 ----- 0.152 -0.134 0.544 RESID 27 (R): -0.271 0.057 -0.071 0.303 0.132 0.242 RESID 28 (L): 1.185 -0.128 -0.249 -0.062 1.015 0.341 RESID 29 (I): -0.154 -0.327 0.350 1.688 0.575 0.549 RESID 30 (Q): -0.024 0.103 1.881 -0.067 0.701 -0.692 RESID 31 (E): 2.359 -0.297 0.153 1.722 0.343 1.115 RESID 32 (L): -2.447 0.001 -1.234 -1.543 -1.071 -0.106 RESID 33 (N): 1.162 0.035 0.128 -0.083 -0.552 -0.223 RESID 34 (L): 2.884 -0.125 1.188 -0.287 0.407 0.125 RESID 35 (T): 3.331 0.075 ----- 0.492 -0.446 0.008 RESID 36 (P): ----- -0.112 ----- 0.476 -0.014 ----- RESID 37 (Q): -2.373 -0.275 ----- 1.379 -0.722 -0.464 RESID 38 (Q): -2.260 -0.192 1.208 1.310 1.589 -0.528 RESID 39 (L): 2.950 -0.193 ----- 1.023 -1.890 -0.031 RESID 40 (H): 3.998 -0.213 ----- -1.290 3.354 -0.469 RESID 42 (E): -5.034 0.195 ----- -1.827 0.122 0.152 RESID 43 (S): 1.730 -0.413 ----- 3.052 -1.867 -0.359 RESID 44 (N): 3.352 -0.314 -0.030 0.264 -0.315 0.255 RESID 45 (L): 1.497 -0.490 ----- 0.555 0.397 0.455 RESID 46 (I): 2.818 0.112 3.931 2.869 -0.036 -0.226 RESID 47 (Q): 5.150 -0.326 2.387 2.469 -1.661 0.484 RESID 48 (A): -4.191 -0.339 0.117 2.241 -2.676 0.235 RESID 49 (G): -4.892 ----- 0.553 -0.258 ----- -1.195 RESID 50 (L): -4.088 -0.539 -1.542 1.603 -2.855 0.744 RESID 54 (R): 0.467 0.244 1.731 2.288 0.017 0.495 RESID 55 (L): -0.458 0.011 ----- 0.278 -0.155 0.488 RESID 56 (M): 2.232 0.067 ----- 0.248 0.391 -0.122 RESID 57 (R): -0.180 0.167 ----- 0.426 -0.238 -0.394 RESID 58 (W): 2.480 0.391 ----- 1.764 -0.986 0.393 RESID 59 (L): 4.159 0.491 ----- 0.391 -0.536 1.085 RESID 60 (H): 0.041 0.100 ----- 0.107 -0.438 0.308 RESID 61 (W): 2.542 -0.426 ----- 2.217 -1.432 0.864 RESID 62 (F): 3.036 -0.136 ----- 4.228 1.042 1.534 RESID 63 (R): -2.817 0.074 2.829 0.746 0.451 0.775 RESID 64 (K): 3.309 0.181 -0.234 -0.135 -0.509 1.204 RESID 65 (N): 1.437 -0.163 -0.702 1.925 1.362 -0.364 RESID 66 (G): -1.415 ----- ----- -0.007 ----- -0.327 RESID 67 (Y): -0.630 -0.020 ----- 1.894 1.505 0.893 RESID 68 (R): 0.050 -0.363 -0.954 -0.140 -1.899 0.178 RESID 69 (L): -4.347 -0.079 -0.385 -0.105 -1.504 -1.012 RESID 70 (T): -6.879 0.183 ----- -1.464 2.054 -1.169 RESID 71 (L): 0.800 -0.420 -0.275 1.059 0.763 0.341 RESID 72 (R): -4.358 -0.584 0.785 -0.124 -0.400 -0.279 RESID 73 (E): -0.913 -0.204 ----- -0.892 0.909 -1.432 RESID 74 (L): -1.242 -0.508 0.212 0.569 0.555 -0.088 RESID 75 (Y): -4.377 -0.371 0.218 -0.263 1.396 0.643 RESID 76 (A): -1.047 -0.350 0.694 0.778 -1.408 -0.249 RESID 77 (A): -3.469 ----- -0.775 0.205 -0.344 -1.190 RESID 78 (P): ----- -0.126 ----- -1.200 -3.905 ----- RESID 79 (T): -0.660 -0.043 -1.589 -1.792 -0.097 0.416 RESID 80 (L): -1.078 -0.295 ----- 0.411 0.301 0.654 RESID 81 (A): -2.776 0.257 2.165 -0.182 0.439 1.240 RESID 82 (A): 1.060 -0.202 2.049 0.672 0.282 0.672 RESID 83 (W): 4.729 0.277 0.090 0.335 -0.092 0.676 RESID 84 (N): 0.219 0.550 0.181 0.709 1.220 0.894 RESID 85 (Q): -2.993 -0.086 0.394 0.289 -0.980 0.065 RESID 86 (L): 1.539 0.161 -0.051 0.220 0.255 -0.232 RESID 87 (M): 0.415 0.345 0.437 0.997 2.436 0.458 RESID 88 (L): 4.168 0.237 0.251 -0.421 0.822 0.161 RESID 89 (S): -0.226 -0.359 -0.332 1.124 -0.505 0.044 RESID 90 (R): 3.275 0.674 0.605 -2.787 2.231 -0.107 RESID 91 (S): 8.089 ----- 0.359 -4.240 2.152 -0.593 RESID 92 (P): ----- 0.141 ----- -0.834 0.113 ----- DATA CS_STAT_INFO N RMS: 2.802 ppm Count: 71 Average Difference: -0.066 +/- 2.822 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 74 Average Difference: 0.041 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 1.236 ppm Count: 45 Average Difference: -0.288 +/- 1.215 ppm DATA CS_STAT_INFO CA RMS: 1.359 ppm Count: 74 Average Difference: -0.361 +/- 1.319 ppm DATA CS_STAT_INFO CB RMS: 1.219 ppm Count: 72 Average Difference: 0.021 +/- 1.227 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 71 Average Difference: -0.086 +/- 0.621 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.829 119.829 118.962 0.867 RESID 15 (N): HA 4.728 4.728 4.225 0.503 RESID 15 (N): C 175.877 175.877 174.525 1.352 RESID 15 (N): CA 53.570 53.570 53.263 0.307 RESID 15 (N): CB 38.660 38.660 39.229 -0.569 RESID 15 (N): H 8.415 8.415 8.214 0.201 RESID 16 (R): N 122.040 122.040 120.494 1.546 RESID 16 (R): HA 4.218 4.218 4.410 -0.192 RESID 16 (R): CA 57.723 57.723 56.541 1.182 RESID 16 (R): CB 30.262 30.262 30.503 -0.241 RESID 16 (R): H 8.338 8.338 7.982 0.356 RESID 17 (H): N 118.569 118.569 119.748 -1.179 RESID 17 (H): HA 4.575 4.575 4.318 0.257 RESID 17 (H): CA 58.376 58.376 59.181 -0.805 RESID 17 (H): CB 30.352 30.352 29.664 0.688 RESID 17 (H): H 8.390 8.390 7.514 0.876 RESID 18 (A): N 122.055 122.055 120.208 1.847 RESID 18 (A): HA 4.188 4.188 4.289 -0.101 RESID 18 (A): C 179.956 179.956 178.225 1.731 RESID 18 (A): CA 54.286 54.286 54.382 -0.096 RESID 18 (A): CB 18.815 18.815 18.524 0.291 RESID 18 (A): H 8.427 8.427 8.314 0.113 RESID 19 (A): N 122.616 122.616 119.470 3.146 RESID 19 (A): HA 4.276 4.276 4.204 0.072 RESID 19 (A): CA 55.050 55.050 53.499 1.551 RESID 19 (A): CB 18.336 18.336 19.328 -0.993 RESID 19 (A): H 8.397 8.397 7.889 0.508 RESID 20 (D): N 118.761 118.761 121.332 -2.571 RESID 20 (D): HA 4.832 4.832 4.548 0.284 RESID 20 (D): CA 56.649 56.649 57.403 -0.754 RESID 20 (D): CB 40.145 40.145 41.102 -0.957 RESID 20 (D): H 8.305 8.305 8.195 0.110 RESID 21 (Y): N 120.921 120.921 119.977 0.944 RESID 21 (Y): HA 4.055 4.055 4.308 -0.253 RESID 21 (Y): C 176.215 176.215 176.993 -0.778 RESID 21 (Y): CA 61.890 61.890 60.783 1.107 RESID 21 (Y): CB 38.556 38.556 37.947 0.609 RESID 21 (Y): H 8.662 8.662 8.251 0.411 RESID 22 (Q): N 117.709 117.709 116.056 1.653 RESID 22 (Q): HA 3.830 3.830 3.611 0.219 RESID 22 (Q): C 178.263 178.263 178.477 -0.214 RESID 22 (Q): CA 59.121 59.121 58.043 1.078 RESID 22 (Q): CB 27.518 27.518 27.852 -0.334 RESID 22 (Q): H 8.230 8.230 7.787 0.443 RESID 23 (Q): N 118.536 118.536 118.161 0.375 RESID 23 (Q): HA 4.098 4.098 4.201 -0.103 RESID 23 (Q): C 177.480 177.480 178.297 -0.817 RESID 23 (Q): CA 59.071 59.071 57.548 1.522 RESID 23 (Q): CB 28.888 28.888 28.426 0.462 RESID 23 (Q): H 7.998 7.998 7.754 0.244 RESID 24 (L): N 121.913 121.913 120.778 1.135 RESID 24 (L): HA 3.439 3.439 3.271 0.168 RESID 24 (L): CA 58.095 58.095 57.136 0.959 RESID 24 (L): CB 41.718 41.718 41.729 -0.011 RESID 24 (L): H 8.015 8.015 7.456 0.559 RESID 25 (R): N 116.667 116.667 117.764 -1.097 RESID 25 (R): HA 3.397 3.397 3.782 -0.385 RESID 25 (R): C 177.480 177.480 178.145 -0.665 RESID 25 (R): CA 60.240 60.240 59.010 1.230 RESID 25 (R): CB 29.861 29.861 29.175 0.686 RESID 25 (R): H 7.973 7.973 7.960 0.013 RESID 26 (E): N 115.926 115.926 119.923 -3.997 RESID 26 (E): HA 3.830 3.830 4.032 -0.202 RESID 26 (E): CA 59.525 59.525 59.136 0.389 RESID 26 (E): CB 29.410 29.410 29.531 -0.121 RESID 26 (E): H 8.145 8.145 7.659 0.486 RESID 27 (R): N 118.785 118.785 117.141 1.644 RESID 27 (R): HA 4.141 4.141 4.205 -0.064 RESID 27 (R): C 179.270 179.270 179.031 0.239 RESID 27 (R): CA 59.030 59.030 58.433 0.597 RESID 27 (R): CB 30.091 30.091 30.257 -0.166 RESID 27 (R): H 8.265 8.265 7.712 0.553 RESID 28 (L): N 122.113 122.113 120.246 1.867 RESID 28 (L): HA 4.101 4.101 4.344 -0.243 RESID 28 (L): C 178.766 178.766 178.927 -0.161 RESID 28 (L): CA 58.589 58.589 57.859 0.730 RESID 28 (L): CB 42.536 42.536 41.806 0.730 RESID 28 (L): H 8.384 8.384 7.547 0.837 RESID 29 (I): N 117.570 117.570 119.412 -1.842 RESID 29 (I): HA 3.340 3.340 3.655 -0.315 RESID 29 (I): C 177.984 177.984 177.740 0.244 RESID 29 (I): CA 66.197 66.197 64.618 1.579 RESID 29 (I): CB 37.796 37.796 37.482 0.314 RESID 29 (I): H 7.905 7.905 7.539 0.366 RESID 30 (Q): N 116.386 116.386 117.071 -0.685 RESID 30 (Q): HA 4.161 4.161 4.039 0.122 RESID 30 (Q): C 179.376 179.376 177.443 1.933 RESID 30 (Q): CA 58.432 58.432 58.600 -0.168 RESID 30 (Q): CB 28.722 28.722 28.506 0.216 RESID 30 (Q): H 7.282 7.282 7.656 -0.374 RESID 31 (E): N 120.289 120.289 119.350 0.939 RESID 31 (E): HA 4.030 4.030 4.231 -0.201 RESID 31 (E): C 178.395 178.395 177.965 0.430 RESID 31 (E): CA 59.393 59.393 58.083 1.310 RESID 31 (E): CB 30.477 30.477 30.013 0.464 RESID 31 (E): H 8.811 8.811 7.653 1.158 RESID 32 (L): N 115.140 115.140 119.041 -3.901 RESID 32 (L): HA 4.382 4.382 4.279 0.103 RESID 32 (L): C 176.138 176.138 177.084 -0.946 RESID 32 (L): CA 54.115 54.115 54.901 -0.786 RESID 32 (L): CB 41.350 41.350 42.336 -0.986 RESID 32 (L): H 8.104 8.104 8.227 -0.123 RESID 33 (N): N 116.740 116.740 116.964 -0.224 RESID 33 (N): HA 4.451 4.451 4.391 0.060 RESID 33 (N): C 174.288 174.288 173.751 0.537 RESID 33 (N): CA 53.952 53.952 53.809 0.143 RESID 33 (N): CB 36.926 36.926 37.658 -0.732 RESID 33 (N): H 7.790 7.790 7.847 -0.057 RESID 34 (L): N 117.167 117.167 122.491 -5.324 RESID 34 (L): HA 4.807 4.807 4.813 -0.006 RESID 34 (L): C 176.540 176.540 174.234 2.306 RESID 34 (L): CA 53.113 53.113 53.684 -0.571 RESID 34 (L): CB 44.723 44.723 45.560 -0.837 RESID 34 (L): H 7.743 7.743 7.974 -0.231 RESID 35 (T): N 110.801 110.801 110.250 0.551 RESID 35 (T): HA 4.806 4.806 4.850 -0.044 RESID 35 (T): CA 59.532 59.532 58.301 1.231 RESID 35 (T): CB 68.634 68.634 69.228 -0.594 RESID 35 (T): H 7.991 7.991 8.004 -0.013 RESID 36 (P): HA 4.077 4.077 4.229 -0.152 RESID 36 (P): CA 65.653 65.653 64.848 0.805 RESID 36 (P): CB 31.762 31.762 31.822 -0.060 RESID 37 (Q): N 112.861 112.861 112.867 -0.006 RESID 37 (Q): HA 4.097 4.097 4.257 -0.160 RESID 37 (Q): CA 57.896 57.896 56.073 1.823 RESID 37 (Q): CB 27.971 27.971 27.898 0.073 RESID 37 (Q): H 7.998 7.998 8.284 -0.286 RESID 38 (Q): N 116.463 116.463 117.490 -1.027 RESID 38 (Q): HA 4.184 4.184 4.411 -0.227 RESID 38 (Q): C 175.595 175.595 175.453 0.142 RESID 38 (Q): CA 56.420 56.420 54.821 1.599 RESID 38 (Q): CB 31.149 31.149 29.410 1.739 RESID 38 (Q): H 7.654 7.654 7.964 -0.310 RESID 39 (L): N 120.715 120.715 117.068 3.647 RESID 39 (L): HA 4.379 4.379 4.571 -0.192 RESID 39 (L): CA 53.979 53.979 53.784 0.195 RESID 39 (L): CB 41.823 41.823 43.214 -1.391 RESID 39 (L): H 7.268 7.268 7.080 0.188 RESID 40 (H): N 124.732 124.732 121.673 3.059 RESID 40 (H): HA 4.830 4.830 4.668 0.162 RESID 40 (H): CA 54.768 54.768 56.984 -2.216 RESID 40 (H): CB 31.330 31.330 29.930 1.400 RESID 40 (H): H 8.170 8.170 8.522 -0.352 RESID 42 (E): N 113.740 113.740 117.730 -3.990 RESID 42 (E): HA 4.543 4.543 4.368 0.175 RESID 42 (E): CA 55.317 55.317 57.193 -1.876 RESID 42 (E): CB 29.196 29.196 29.313 -0.117 RESID 42 (E): H 8.805 8.805 8.712 0.093 RESID 43 (S): N 118.020 118.020 115.755 2.265 RESID 43 (S): HA 4.088 4.088 4.417 -0.329 RESID 43 (S): CA 60.206 60.206 58.763 1.443 RESID 43 (S): CB 62.807 62.807 64.437 -1.630 RESID 43 (S): H 7.472 7.472 8.143 -0.671 RESID 44 (N): N 123.274 123.274 118.326 4.948 RESID 44 (N): HA 4.394 4.394 4.956 -0.562 RESID 44 (N): C 176.885 176.885 177.475 -0.590 RESID 44 (N): CA 54.003 54.003 52.963 1.040 RESID 44 (N): CB 38.449 38.449 39.720 -1.271 RESID 44 (N): H 8.800 8.800 8.938 -0.138 RESID 45 (L): N 128.761 128.761 122.571 6.190 RESID 45 (L): HA 3.745 3.745 4.116 -0.371 RESID 45 (L): CA 57.144 57.144 57.705 -0.561 RESID 45 (L): CB 42.295 42.295 41.753 0.542 RESID 45 (L): H 9.382 9.382 8.993 0.389 RESID 46 (I): N 119.381 119.381 114.590 4.791 RESID 46 (I): HA 4.263 4.263 4.267 -0.004 RESID 46 (I): C 180.905 180.905 177.122 3.783 RESID 46 (I): CA 63.686 63.686 60.983 2.703 RESID 46 (I): CB 36.706 36.706 36.587 0.119 RESID 46 (I): H 7.672 7.672 8.235 -0.563 RESID 47 (Q): N 121.800 121.800 116.795 5.005 RESID 47 (Q): HA 4.003 4.003 4.335 -0.332 RESID 47 (Q): C 177.706 177.706 175.464 2.242 RESID 47 (Q): CA 58.241 58.241 56.124 2.117 RESID 47 (Q): CB 28.030 28.030 29.953 -1.923 RESID 47 (Q): H 8.157 8.157 7.683 0.474 RESID 48 (A): N 117.705 117.705 122.240 -4.535 RESID 48 (A): HA 4.267 4.267 4.653 -0.386 RESID 48 (A): C 176.646 176.646 176.782 -0.136 RESID 48 (A): CA 52.724 52.724 50.633 2.091 RESID 48 (A): CB 18.615 18.615 20.358 -1.742 RESID 48 (A): H 7.441 7.441 7.127 0.314 RESID 49 (G): N 102.970 102.970 107.743 -4.773 RESID 49 (G): C 174.493 174.493 173.724 0.769 RESID 49 (G): CA 44.972 44.972 45.653 -0.681 RESID 49 (G): H 7.459 7.459 8.417 -0.958 RESID 50 (L): N 123.062 123.062 125.678 -2.616 RESID 50 (L): HA 4.251 4.251 4.805 -0.554 RESID 50 (L): C 173.497 173.497 174.527 -1.030 RESID 50 (L): CA 56.214 56.214 54.378 1.836 RESID 50 (L): CB 41.778 41.778 45.604 -3.826 RESID 50 (L): H 8.543 8.543 7.734 0.809 RESID 54 (R): N 121.206 121.206 121.211 -0.005 RESID 54 (R): HA 4.091 4.091 3.729 0.362 RESID 54 (R): C 179.604 179.604 177.669 1.935 RESID 54 (R): CA 59.590 59.590 58.546 1.044 RESID 54 (R): CB 30.619 30.619 29.860 0.758 RESID 54 (R): H 8.456 8.456 8.248 0.208 RESID 55 (L): N 121.118 121.118 119.620 1.498 RESID 55 (L): HA 4.390 4.390 4.372 0.018 RESID 55 (L): CA 59.006 59.006 58.551 0.455 RESID 55 (L): CB 41.668 41.668 41.594 0.074 RESID 55 (L): H 9.057 9.057 8.361 0.696 RESID 56 (M): N 118.071 118.071 115.959 2.112 RESID 56 (M): HA 4.282 4.282 4.229 0.053 RESID 56 (M): CA 58.015 58.015 56.971 1.044 RESID 56 (M): CB 31.403 31.403 31.697 -0.294 RESID 56 (M): H 7.954 7.954 7.922 0.032 RESID 57 (R): N 119.697 119.697 119.881 -0.184 RESID 57 (R): HA 4.098 4.098 3.908 0.190 RESID 57 (R): CA 59.793 59.793 58.845 0.948 RESID 57 (R): CB 29.477 29.477 29.536 -0.059 RESID 57 (R): H 7.616 7.616 7.703 -0.087 RESID 58 (W): N 121.853 121.853 120.312 1.541 RESID 58 (W): HA 4.469 4.469 4.236 0.233 RESID 58 (W): CA 61.003 61.003 58.670 2.333 RESID 58 (W): CB 28.280 28.280 29.411 -1.131 RESID 58 (W): H 8.228 8.228 7.669 0.559 RESID 59 (L): N 121.724 121.724 119.121 2.603 RESID 59 (L): HA 4.263 4.263 3.775 0.488 RESID 59 (L): CA 58.987 58.987 58.295 0.692 RESID 59 (L): CB 40.871 40.871 40.787 0.084 RESID 59 (L): H 8.654 8.654 7.941 0.713 RESID 60 (H): N 117.030 117.030 117.125 -0.095 RESID 60 (H): HA 4.377 4.377 4.177 0.200 RESID 60 (H): CA 59.804 59.804 59.546 0.258 RESID 60 (H): CB 29.929 29.929 29.938 -0.009 RESID 60 (H): H 7.916 7.916 7.703 0.213 RESID 61 (W): N 123.142 123.142 120.867 2.275 RESID 61 (W): HA 4.013 4.013 4.356 -0.343 RESID 61 (W): CA 62.607 62.607 61.100 1.507 RESID 61 (W): CB 28.767 28.767 29.989 -1.222 RESID 61 (W): H 8.120 8.120 7.652 0.468 RESID 62 (F): N 120.033 120.033 116.165 3.868 RESID 62 (F): HA 4.195 4.195 4.576 -0.381 RESID 62 (F): CA 63.686 63.686 58.633 5.053 RESID 62 (F): CB 38.673 38.673 37.756 0.917 RESID 62 (F): H 9.446 9.446 7.493 1.953 RESID 63 (R): N 118.582 118.582 122.692 -4.110 RESID 63 (R): HA 4.254 4.254 4.357 -0.103 RESID 63 (R): C 181.343 181.343 178.560 2.783 RESID 63 (R): CA 59.341 59.341 58.367 0.974 RESID 63 (R): CB 29.657 29.657 29.776 -0.119 RESID 63 (R): H 8.681 8.681 8.428 0.253 RESID 64 (K): N 122.757 122.757 117.163 5.594 RESID 64 (K): HA 4.029 4.029 4.071 -0.042 RESID 64 (K): C 177.573 177.573 177.445 0.128 RESID 64 (K): CA 58.695 58.695 57.929 0.766 RESID 64 (K): CB 31.428 31.428 31.339 0.089 RESID 64 (K): H 8.676 8.676 7.666 1.010 RESID 65 (N): N 115.716 115.716 115.998 -0.282 RESID 65 (N): HA 4.538 4.538 4.600 -0.062 RESID 65 (N): C 173.440 173.440 175.363 -1.923 RESID 65 (N): CA 53.719 53.719 52.906 0.813 RESID 65 (N): CB 39.000 39.000 39.220 -0.220 RESID 65 (N): H 7.234 7.234 7.791 -0.557 RESID 66 (G): N 105.195 105.195 106.192 -0.997 RESID 66 (G): CA 45.537 45.537 44.898 0.639 RESID 66 (G): H 7.596 7.596 7.844 -0.248 RESID 67 (Y): N 119.719 119.719 120.957 -1.238 RESID 67 (Y): HA 4.554 4.554 4.390 0.164 RESID 67 (Y): CA 57.807 57.807 58.959 -1.152 RESID 67 (Y): CB 38.500 38.500 38.785 -0.285 RESID 67 (Y): H 8.237 8.237 7.658 0.579 RESID 68 (R): N 125.606 125.606 127.135 -1.529 RESID 68 (R): HA 4.389 4.389 4.706 -0.317 RESID 68 (R): C 174.559 174.559 174.012 0.547 RESID 68 (R): CA 55.676 55.676 55.911 -0.235 RESID 68 (R): CB 28.482 28.482 30.099 -1.617 RESID 68 (R): H 8.530 8.530 8.650 -0.120 RESID 69 (L): N 122.142 122.142 126.177 -4.035 RESID 69 (L): HA 4.713 4.713 4.844 -0.131 RESID 69 (L): C 175.706 175.706 176.808 -1.102 RESID 69 (L): CA 53.341 53.341 53.229 0.112 RESID 69 (L): CB 44.311 44.311 45.530 -1.219 RESID 69 (L): H 7.407 7.407 8.369 -0.962 RESID 70 (T): N 109.735 109.735 115.200 -5.465 RESID 70 (T): HA 4.722 4.722 4.535 0.187 RESID 70 (T): CA 59.424 59.424 60.389 -0.965 RESID 70 (T): CB 72.076 72.076 70.833 1.243 RESID 70 (T): H 8.152 8.152 9.623 -1.471 RESID 71 (L): N 122.488 122.488 123.059 -0.571 RESID 71 (L): HA 3.876 3.876 4.046 -0.170 RESID 71 (L): C 178.622 178.622 178.861 -0.239 RESID 71 (L): CA 58.343 58.343 57.525 0.818 RESID 71 (L): CB 41.866 41.866 40.436 1.430 RESID 71 (L): H 8.820 8.820 8.804 0.016 RESID 72 (R): N 115.907 115.907 119.999 -4.092 RESID 72 (R): HA 3.779 3.779 4.350 -0.571 RESID 72 (R): C 178.980 178.980 177.907 1.073 RESID 72 (R): CA 59.258 59.258 58.569 0.689 RESID 72 (R): CB 29.615 29.615 29.617 -0.002 RESID 72 (R): H 8.268 8.268 8.520 -0.252 RESID 73 (E): N 117.413 117.413 118.646 -1.233 RESID 73 (E): HA 3.929 3.929 4.023 -0.094 RESID 73 (E): CA 59.103 59.103 59.536 -0.433 RESID 73 (E): CB 29.750 29.750 29.556 0.194 RESID 73 (E): H 7.438 7.438 7.821 -0.383 RESID 74 (L): N 117.442 117.442 117.420 0.022 RESID 74 (L): HA 3.906 3.906 4.362 -0.456 RESID 74 (L): C 179.405 179.405 178.617 0.788 RESID 74 (L): CA 57.395 57.395 56.732 0.663 RESID 74 (L): CB 41.861 41.861 41.790 0.071 RESID 74 (L): H 7.358 7.358 7.395 -0.037 RESID 75 (Y): N 115.237 115.237 115.771 -0.534 RESID 75 (Y): HA 4.036 4.036 4.496 -0.460 RESID 75 (Y): C 176.882 176.882 176.807 0.075 RESID 75 (Y): CA 60.229 60.229 59.174 1.055 RESID 75 (Y): CB 39.484 39.484 38.125 1.359 RESID 75 (Y): H 8.088 8.088 7.730 0.358 RESID 76 (A): N 118.861 118.861 122.702 -3.841 RESID 76 (A): HA 3.948 3.948 4.559 -0.611 RESID 76 (A): C 178.170 178.170 177.780 0.390 RESID 76 (A): CA 54.270 54.270 53.039 1.231 RESID 76 (A): CB 18.494 18.494 19.636 -1.142 RESID 76 (A): H 7.793 7.793 7.433 0.360 RESID 77 (A): N 116.989 116.989 122.207 -5.218 RESID 77 (A): C 173.807 173.807 174.491 -0.684 RESID 77 (A): CA 49.652 49.652 49.580 0.072 RESID 77 (A): CB 19.173 19.173 19.786 -0.613 RESID 77 (A): H 6.639 6.639 7.763 -1.124 RESID 78 (P): HA 5.017 5.017 4.860 0.157 RESID 78 (P): CA 61.518 61.518 62.809 -1.291 RESID 78 (P): CB 26.471 26.471 30.324 -3.853 RESID 79 (T): N 111.926 111.926 112.827 -0.901 RESID 79 (T): HA 4.384 4.384 4.346 0.038 RESID 79 (T): C 172.978 172.978 173.855 -0.877 RESID 79 (T): CA 58.065 58.065 60.095 -2.030 RESID 79 (T): CB 72.268 72.268 72.296 -0.029 RESID 79 (T): H 7.665 7.665 7.426 0.239 RESID 80 (L): N 123.225 123.225 121.736 1.489 RESID 80 (L): HA 3.742 3.742 3.727 0.015 RESID 80 (L): CA 58.162 58.162 56.417 1.744 RESID 80 (L): CB 41.569 41.569 41.167 0.402 RESID 80 (L): H 9.616 9.616 8.585 1.031 RESID 81 (A): N 119.691 119.691 122.194 -2.503 RESID 81 (A): HA 4.145 4.145 3.722 0.423 RESID 81 (A): C 181.058 181.058 178.734 2.324 RESID 81 (A): CA 54.950 54.950 54.974 -0.024 RESID 81 (A): CB 18.381 18.381 17.885 0.496 RESID 81 (A): H 8.820 8.820 8.674 0.146 RESID 82 (A): N 122.226 122.226 120.652 1.574 RESID 82 (A): HA 4.220 4.220 4.166 0.054 RESID 82 (A): C 181.840 181.840 179.611 2.229 RESID 82 (A): CA 54.843 54.843 54.611 0.232 RESID 82 (A): CB 19.041 19.041 18.416 0.625 RESID 82 (A): H 8.251 8.251 7.333 0.918 RESID 83 (W): N 123.378 123.378 118.329 5.049 RESID 83 (W): HA 4.535 4.535 4.260 0.276 RESID 83 (W): C 178.554 178.554 177.962 0.592 RESID 83 (W): CA 59.569 59.569 57.953 1.617 RESID 83 (W): CB 28.215 28.215 28.060 0.155 RESID 83 (W): H 9.365 9.365 7.845 1.520 RESID 84 (N): N 118.259 118.259 117.776 0.483 RESID 84 (N): HA 4.617 4.617 4.269 0.348 RESID 84 (N): C 177.349 177.349 177.158 0.191 RESID 84 (N): CA 57.110 57.110 55.809 1.302 RESID 84 (N): CB 39.230 39.230 38.361 0.869 RESID 84 (N): H 9.144 9.144 7.778 1.366 RESID 85 (Q): N 116.239 116.239 118.979 -2.740 RESID 85 (Q): HA 4.005 4.005 4.071 -0.066 RESID 85 (Q): C 179.442 179.442 178.252 1.190 RESID 85 (Q): CA 58.775 58.775 57.586 1.189 RESID 85 (Q): CB 27.824 27.824 28.327 -0.503 RESID 85 (Q): H 7.498 7.498 7.451 0.047 RESID 86 (L): N 121.605 121.605 119.253 2.352 RESID 86 (L): HA 4.040 4.040 4.022 0.018 RESID 86 (L): C 179.299 179.299 179.130 0.169 RESID 86 (L): CA 57.983 57.983 57.065 0.918 RESID 86 (L): CB 41.896 41.896 41.030 0.866 RESID 86 (L): H 8.166 8.166 8.394 -0.228 RESID 87 (M): N 117.886 117.886 116.219 1.667 RESID 87 (M): HA 3.750 3.750 3.758 -0.008 RESID 87 (M): C 177.891 177.891 178.080 -0.189 RESID 87 (M): CA 59.509 59.509 57.219 2.290 RESID 87 (M): CB 34.881 34.881 32.245 2.636 RESID 87 (M): H 8.212 8.212 7.396 0.816 RESID 88 (L): N 117.541 117.541 114.872 2.669 RESID 88 (L): HA 4.059 4.059 4.682 -0.623 RESID 88 (L): C 179.033 179.033 178.582 0.451 RESID 88 (L): CA 57.182 57.182 57.347 -0.165 RESID 88 (L): CB 42.400 42.400 41.629 0.771 RESID 88 (L): H 7.893 7.893 7.658 0.235 RESID 89 (S): N 113.194 113.194 115.275 -2.081 RESID 89 (S): HA 4.036 4.036 4.353 -0.317 RESID 89 (S): C 174.880 174.880 174.874 0.006 RESID 89 (S): CA 59.957 59.957 58.610 1.347 RESID 89 (S): CB 63.956 63.956 64.145 -0.189 RESID 89 (S): H 7.951 7.951 8.545 -0.594 RESID 90 (R): N 121.967 121.967 121.543 0.424 RESID 90 (R): HA 4.705 4.705 3.978 0.727 RESID 90 (R): C 175.626 175.626 175.092 0.534 RESID 90 (R): CA 53.937 53.937 57.235 -3.298 RESID 90 (R): CB 29.589 29.589 28.514 1.075 RESID 90 (R): H 7.913 7.913 7.782 0.131 RESID 91 (S): N 117.139 117.139 112.938 4.201 RESID 91 (S): C 173.346 173.346 172.697 0.649 RESID 91 (S): CA 57.077 57.077 60.990 -3.913 RESID 91 (S): CB 63.455 63.455 61.046 2.409 RESID 91 (S): H 7.731 7.731 8.993 -1.262 RESID 92 (P): HA 4.423 4.423 4.485 -0.062 RESID 92 (P): CA 63.392 63.392 64.126 -0.734 RESID 92 (P): CB 31.895 31.895 32.097 -0.202 N HA C CA CB H RESID 16 (R): 1.546 -0.192 ----- 1.182 -0.241 0.356 RESID 17 (H): -1.179 0.257 ----- -0.805 0.688 0.876 RESID 18 (A): 1.847 -0.101 1.731 -0.096 0.291 0.113 RESID 19 (A): 3.146 0.072 ----- 1.551 -0.993 0.508 RESID 20 (D): -2.571 0.284 ----- -0.754 -0.957 0.110 RESID 21 (Y): 0.944 -0.253 -0.778 1.107 0.609 0.411 RESID 22 (Q): 1.653 0.219 -0.214 1.078 -0.334 0.443 RESID 23 (Q): 0.375 -0.103 -0.817 1.522 0.462 0.244 RESID 24 (L): 1.135 0.168 ----- 0.959 -0.011 0.559 RESID 25 (R): -1.097 -0.385 -0.665 1.230 0.686 0.013 RESID 26 (E): -3.997 -0.202 ----- 0.389 -0.121 0.486 RESID 27 (R): 1.644 -0.064 0.239 0.597 -0.166 0.553 RESID 28 (L): 1.867 -0.243 -0.161 0.730 0.730 0.837 RESID 29 (I): -1.842 -0.315 0.244 1.579 0.314 0.366 RESID 30 (Q): -0.685 0.122 1.933 -0.168 0.216 -0.374 RESID 31 (E): 0.939 -0.201 0.430 1.310 0.464 1.158 RESID 32 (L): -3.901 0.103 -0.946 -0.786 -0.986 -0.123 RESID 33 (N): -0.224 0.060 0.537 0.143 -0.732 -0.057 RESID 34 (L): -5.324 -0.006 2.306 -0.571 -0.837 -0.231 RESID 35 (T): 0.551 -0.044 ----- 1.231 -0.594 -0.013 RESID 36 (P): ----- -0.152 ----- 0.805 -0.060 ----- RESID 37 (Q): -0.006 -0.160 ----- 1.823 0.073 -0.286 RESID 38 (Q): -1.027 -0.227 0.142 1.599 1.739 -0.310 RESID 39 (L): 3.647 -0.192 ----- 0.195 -1.391 0.188 RESID 40 (H): 3.059 0.162 ----- -2.216 1.400 -0.352 RESID 42 (E): -3.990 0.175 ----- -1.876 -0.117 0.093 RESID 43 (S): 2.265 -0.329 ----- 1.443 -1.630 -0.671 RESID 44 (N): 4.948 -0.562 -0.590 1.040 -1.271 -0.138 RESID 45 (L): 6.190 -0.371 ----- -0.561 0.542 0.389 RESID 46 (I): 4.791 -0.004 3.783 2.703 0.119 -0.563 RESID 47 (Q): 5.005 -0.332 2.242 2.117 -1.923 0.474 RESID 48 (A): -4.535 -0.386 -0.136 2.091 -1.742 0.314 RESID 49 (G): -4.773 ----- 0.769 -0.681 ----- -0.958 RESID 50 (L): -2.616 -0.554 -1.030 1.836 -3.826 0.809 RESID 54 (R): -0.005 0.362 1.935 1.044 0.758 0.208 RESID 55 (L): 1.498 0.018 ----- 0.455 0.074 0.696 RESID 56 (M): 2.112 0.053 ----- 1.044 -0.294 0.032 RESID 57 (R): -0.184 0.190 ----- 0.948 -0.059 -0.087 RESID 58 (W): 1.541 0.233 ----- 2.333 -1.131 0.559 RESID 59 (L): 2.603 0.488 ----- 0.692 0.084 0.713 RESID 60 (H): -0.095 0.200 ----- 0.258 -0.009 0.213 RESID 61 (W): 2.275 -0.343 ----- 1.507 -1.222 0.468 RESID 62 (F): 3.868 -0.381 ----- 5.053 0.917 1.953 RESID 63 (R): -4.110 -0.103 2.783 0.974 -0.119 0.253 RESID 64 (K): 5.594 -0.042 0.128 0.766 0.089 1.010 RESID 65 (N): -0.282 -0.062 -1.923 0.813 -0.220 -0.557 RESID 66 (G): -0.997 ----- ----- 0.639 ----- -0.248 RESID 67 (Y): -1.238 0.164 ----- -1.152 -0.285 0.579 RESID 68 (R): -1.529 -0.317 0.547 -0.235 -1.617 -0.120 RESID 69 (L): -4.035 -0.131 -1.102 0.112 -1.219 -0.962 RESID 70 (T): -5.465 0.187 ----- -0.965 1.243 -1.471 RESID 71 (L): -0.571 -0.170 -0.239 0.818 1.430 0.016 RESID 72 (R): -4.092 -0.571 1.073 0.689 -0.002 -0.252 RESID 73 (E): -1.233 -0.094 ----- -0.433 0.194 -0.383 RESID 74 (L): 0.022 -0.456 0.788 0.663 0.071 -0.037 RESID 75 (Y): -0.534 -0.460 0.075 1.055 1.359 0.358 RESID 76 (A): -3.841 -0.611 0.390 1.231 -1.142 0.360 RESID 77 (A): -5.218 ----- -0.684 0.072 -0.613 -1.124 RESID 78 (P): ----- 0.157 ----- -1.291 -3.853 ----- RESID 79 (T): -0.901 0.038 -0.877 -2.030 -0.029 0.239 RESID 80 (L): 1.489 0.015 ----- 1.744 0.402 1.031 RESID 81 (A): -2.503 0.423 2.324 -0.024 0.496 0.146 RESID 82 (A): 1.574 0.054 2.229 0.232 0.625 0.918 RESID 83 (W): 5.049 0.276 0.592 1.617 0.155 1.520 RESID 84 (N): 0.483 0.348 0.191 1.302 0.869 1.366 RESID 85 (Q): -2.740 -0.066 1.190 1.189 -0.503 0.047 RESID 86 (L): 2.352 0.018 0.169 0.918 0.866 -0.228 RESID 87 (M): 1.667 -0.008 -0.189 2.290 2.636 0.816 RESID 88 (L): 2.669 -0.623 0.451 -0.165 0.771 0.235 RESID 89 (S): -2.081 -0.317 0.006 1.347 -0.189 -0.594 RESID 90 (R): 0.424 0.727 0.534 -3.298 1.075 0.131 RESID 91 (S): 4.201 ----- 0.649 -3.913 2.409 -1.262 RESID 92 (P): ----- -0.062 ----- -0.734 -0.202 ----- DATA CS_STAT_INFO N RMS: 2.873 ppm Count: 71 Average Difference: -0.090 +/- 2.892 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 74 Average Difference: 0.044 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 1.262 ppm Count: 45 Average Difference: -0.476 +/- 1.182 ppm DATA CS_STAT_INFO CA RMS: 1.443 ppm Count: 74 Average Difference: -0.535 +/- 1.350 ppm DATA CS_STAT_INFO CB RMS: 1.106 ppm Count: 72 Average Difference: 0.088 +/- 1.110 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 71 Average Difference: -0.169 +/- 0.621 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.829 119.829 121.638 -1.809 RESID 15 (N): HA 4.728 4.728 4.847 -0.119 RESID 15 (N): C 175.877 175.877 175.779 0.098 RESID 15 (N): CA 53.570 53.570 53.295 0.275 RESID 15 (N): CB 38.660 38.660 40.337 -1.677 RESID 15 (N): H 8.415 8.415 8.323 0.092 RESID 16 (R): N 122.040 122.040 125.623 -3.583 RESID 16 (R): HA 4.218 4.218 4.254 -0.036 RESID 16 (R): CA 57.723 57.723 58.355 -0.632 RESID 16 (R): CB 30.262 30.262 30.430 -0.169 RESID 16 (R): H 8.338 8.338 9.070 -0.732 RESID 17 (H): N 118.569 118.569 118.624 -0.055 RESID 17 (H): HA 4.575 4.575 4.562 0.013 RESID 17 (H): CA 58.376 58.376 58.050 0.326 RESID 17 (H): CB 30.352 30.352 30.141 0.211 RESID 17 (H): H 8.390 8.390 7.941 0.449 RESID 18 (A): N 122.055 122.055 121.850 0.205 RESID 18 (A): HA 4.188 4.188 4.693 -0.505 RESID 18 (A): C 179.956 179.956 178.147 1.809 RESID 18 (A): CA 54.286 54.286 54.489 -0.203 RESID 18 (A): CB 18.815 18.815 18.660 0.155 RESID 18 (A): H 8.427 8.427 8.454 -0.027 RESID 19 (A): N 122.616 122.616 120.000 2.616 RESID 19 (A): HA 4.276 4.276 4.453 -0.177 RESID 19 (A): CA 55.050 55.050 54.129 0.921 RESID 19 (A): CB 18.336 18.336 19.531 -1.195 RESID 19 (A): H 8.397 8.397 7.648 0.749 RESID 20 (D): N 118.761 118.761 120.136 -1.375 RESID 20 (D): HA 4.832 4.832 4.487 0.345 RESID 20 (D): CA 56.649 56.649 56.923 -0.274 RESID 20 (D): CB 40.145 40.145 40.177 -0.032 RESID 20 (D): H 8.305 8.305 8.692 -0.387 RESID 21 (Y): N 120.921 120.921 122.016 -1.095 RESID 21 (Y): HA 4.055 4.055 4.056 -0.001 RESID 21 (Y): C 176.215 176.215 177.046 -0.831 RESID 21 (Y): CA 61.890 61.890 61.328 0.562 RESID 21 (Y): CB 38.556 38.556 38.120 0.436 RESID 21 (Y): H 8.662 8.662 8.557 0.105 RESID 22 (Q): N 117.709 117.709 117.496 0.213 RESID 22 (Q): HA 3.830 3.830 3.508 0.322 RESID 22 (Q): C 178.263 178.263 178.017 0.246 RESID 22 (Q): CA 59.121 59.121 59.225 -0.104 RESID 22 (Q): CB 27.518 27.518 28.141 -0.623 RESID 22 (Q): H 8.230 8.230 7.939 0.291 RESID 23 (Q): N 118.536 118.536 118.855 -0.319 RESID 23 (Q): HA 4.098 4.098 4.150 -0.052 RESID 23 (Q): C 177.480 177.480 178.502 -1.022 RESID 23 (Q): CA 59.071 59.071 57.698 1.373 RESID 23 (Q): CB 28.888 28.888 28.561 0.328 RESID 23 (Q): H 7.998 7.998 7.495 0.503 RESID 24 (L): N 121.913 121.913 121.008 0.905 RESID 24 (L): HA 3.439 3.439 3.515 -0.076 RESID 24 (L): CA 58.095 58.095 57.513 0.582 RESID 24 (L): CB 41.718 41.718 41.830 -0.112 RESID 24 (L): H 8.015 8.015 8.199 -0.184 RESID 25 (R): N 116.667 116.667 117.768 -1.101 RESID 25 (R): HA 3.397 3.397 3.687 -0.290 RESID 25 (R): C 177.480 177.480 178.309 -0.829 RESID 25 (R): CA 60.240 60.240 59.328 0.912 RESID 25 (R): CB 29.861 29.861 29.012 0.849 RESID 25 (R): H 7.973 7.973 8.288 -0.315 RESID 26 (E): N 115.926 115.926 117.709 -1.783 RESID 26 (E): HA 3.830 3.830 4.008 -0.178 RESID 26 (E): CA 59.525 59.525 58.903 0.622 RESID 26 (E): CB 29.410 29.410 28.768 0.641 RESID 26 (E): H 8.145 8.145 8.016 0.129 RESID 27 (R): N 118.785 118.785 119.665 -0.880 RESID 27 (R): HA 4.141 4.141 4.306 -0.165 RESID 27 (R): C 179.270 179.270 178.635 0.635 RESID 27 (R): CA 59.030 59.030 58.052 0.978 RESID 27 (R): CB 30.091 30.091 29.725 0.366 RESID 27 (R): H 8.265 8.265 7.442 0.823 RESID 28 (L): N 122.113 122.113 121.273 0.840 RESID 28 (L): HA 4.101 4.101 4.311 -0.210 RESID 28 (L): C 178.766 178.766 178.442 0.324 RESID 28 (L): CA 58.589 58.589 57.535 1.054 RESID 28 (L): CB 42.536 42.536 41.921 0.615 RESID 28 (L): H 8.384 8.384 8.312 0.072 RESID 29 (I): N 117.570 117.570 119.031 -1.461 RESID 29 (I): HA 3.340 3.340 3.628 -0.288 RESID 29 (I): C 177.984 177.984 177.516 0.468 RESID 29 (I): CA 66.197 66.197 64.533 1.664 RESID 29 (I): CB 37.796 37.796 37.420 0.376 RESID 29 (I): H 7.905 7.905 7.873 0.032 RESID 30 (Q): N 116.386 116.386 116.530 -0.144 RESID 30 (Q): HA 4.161 4.161 4.016 0.145 RESID 30 (Q): C 179.376 179.376 177.665 1.711 RESID 30 (Q): CA 58.432 58.432 58.599 -0.167 RESID 30 (Q): CB 28.722 28.722 28.168 0.554 RESID 30 (Q): H 7.282 7.282 7.813 -0.531 RESID 31 (E): N 120.289 120.289 118.548 1.741 RESID 31 (E): HA 4.030 4.030 4.248 -0.218 RESID 31 (E): C 178.395 178.395 178.649 -0.254 RESID 31 (E): CA 59.393 59.393 58.012 1.381 RESID 31 (E): CB 30.477 30.477 29.915 0.562 RESID 31 (E): H 8.811 8.811 7.730 1.081 RESID 32 (L): N 115.140 115.140 116.938 -1.798 RESID 32 (L): HA 4.382 4.382 4.423 -0.041 RESID 32 (L): C 176.138 176.138 177.320 -1.182 RESID 32 (L): CA 54.115 54.115 55.599 -1.484 RESID 32 (L): CB 41.350 41.350 42.346 -0.996 RESID 32 (L): H 8.104 8.104 8.237 -0.133 RESID 33 (N): N 116.740 116.740 115.593 1.147 RESID 33 (N): HA 4.451 4.451 4.439 0.012 RESID 33 (N): C 174.288 174.288 174.103 0.185 RESID 33 (N): CA 53.952 53.952 53.908 0.043 RESID 33 (N): CB 36.926 36.926 37.673 -0.747 RESID 33 (N): H 7.790 7.790 7.900 -0.110 RESID 34 (L): N 117.167 117.167 112.549 4.618 RESID 34 (L): HA 4.807 4.807 4.831 -0.024 RESID 34 (L): C 176.540 176.540 175.304 1.236 RESID 34 (L): CA 53.113 53.113 52.714 0.399 RESID 34 (L): CB 44.723 44.723 44.903 -0.180 RESID 34 (L): H 7.743 7.743 7.588 0.155 RESID 35 (T): N 110.801 110.801 107.855 2.946 RESID 35 (T): HA 4.806 4.806 4.664 0.142 RESID 35 (T): CA 59.532 59.532 58.974 0.558 RESID 35 (T): CB 68.634 68.634 68.767 -0.133 RESID 35 (T): H 7.991 7.991 8.131 -0.140 RESID 36 (P): HA 4.077 4.077 4.241 -0.164 RESID 36 (P): CA 65.653 65.653 64.883 0.770 RESID 36 (P): CB 31.762 31.762 31.780 -0.018 RESID 37 (Q): N 112.861 112.861 115.122 -2.261 RESID 37 (Q): HA 4.097 4.097 4.157 -0.060 RESID 37 (Q): CA 57.896 57.896 57.284 0.612 RESID 37 (Q): CB 27.971 27.971 28.747 -0.776 RESID 37 (Q): H 7.998 7.998 8.094 -0.096 RESID 38 (Q): N 116.463 116.463 117.634 -1.171 RESID 38 (Q): HA 4.184 4.184 4.429 -0.245 RESID 38 (Q): C 175.595 175.595 175.780 -0.185 RESID 38 (Q): CA 56.420 56.420 55.132 1.288 RESID 38 (Q): CB 31.149 31.149 29.381 1.768 RESID 38 (Q): H 7.654 7.654 7.987 -0.333 RESID 39 (L): N 120.715 120.715 119.556 1.159 RESID 39 (L): HA 4.379 4.379 4.585 -0.206 RESID 39 (L): CA 53.979 53.979 53.890 0.089 RESID 39 (L): CB 41.823 41.823 43.458 -1.635 RESID 39 (L): H 7.268 7.268 7.126 0.142 RESID 40 (H): N 124.732 124.732 124.086 0.646 RESID 40 (H): HA 4.830 4.830 4.825 0.005 RESID 40 (H): CA 54.768 54.768 55.407 -0.638 RESID 40 (H): CB 31.330 31.330 32.488 -1.158 RESID 40 (H): H 8.170 8.170 8.497 -0.327 RESID 42 (E): N 113.740 113.740 117.515 -3.775 RESID 42 (E): HA 4.543 4.543 4.443 0.100 RESID 42 (E): CA 55.317 55.317 56.589 -1.272 RESID 42 (E): CB 29.196 29.196 29.313 -0.117 RESID 42 (E): H 8.805 8.805 8.488 0.317 RESID 43 (S): N 118.020 118.020 118.418 -0.398 RESID 43 (S): HA 4.088 4.088 4.410 -0.322 RESID 43 (S): CA 60.206 60.206 58.764 1.442 RESID 43 (S): CB 62.807 62.807 63.747 -0.940 RESID 43 (S): H 7.472 7.472 8.142 -0.670 RESID 44 (N): N 123.274 123.274 121.115 2.159 RESID 44 (N): HA 4.394 4.394 4.703 -0.309 RESID 44 (N): C 176.885 176.885 177.344 -0.459 RESID 44 (N): CA 54.003 54.003 53.926 0.076 RESID 44 (N): CB 38.449 38.449 38.678 -0.229 RESID 44 (N): H 8.800 8.800 8.562 0.238 RESID 45 (L): N 128.761 128.761 125.090 3.671 RESID 45 (L): HA 3.745 3.745 4.138 -0.393 RESID 45 (L): CA 57.144 57.144 56.962 0.182 RESID 45 (L): CB 42.295 42.295 41.407 0.888 RESID 45 (L): H 9.382 9.382 8.882 0.500 RESID 46 (I): N 119.381 119.381 117.048 2.333 RESID 46 (I): HA 4.263 4.263 4.042 0.221 RESID 46 (I): C 180.905 180.905 177.337 3.568 RESID 46 (I): CA 63.686 63.686 61.734 1.952 RESID 46 (I): CB 36.706 36.706 36.092 0.615 RESID 46 (I): H 7.672 7.672 8.247 -0.575 RESID 47 (Q): N 121.800 121.800 116.821 4.979 RESID 47 (Q): HA 4.003 4.003 4.326 -0.323 RESID 47 (Q): C 177.706 177.706 175.661 2.045 RESID 47 (Q): CA 58.241 58.241 56.258 1.983 RESID 47 (Q): CB 28.030 28.030 29.046 -1.016 RESID 47 (Q): H 8.157 8.157 7.771 0.386 RESID 48 (A): N 117.705 117.705 121.940 -4.235 RESID 48 (A): HA 4.267 4.267 4.580 -0.313 RESID 48 (A): C 176.646 176.646 176.336 0.310 RESID 48 (A): CA 52.724 52.724 50.528 2.196 RESID 48 (A): CB 18.615 18.615 21.304 -2.689 RESID 48 (A): H 7.441 7.441 7.583 -0.142 RESID 49 (G): N 102.970 102.970 107.462 -4.492 RESID 49 (G): C 174.493 174.493 173.015 1.478 RESID 49 (G): CA 44.972 44.972 45.301 -0.329 RESID 49 (G): H 7.459 7.459 8.816 -1.357 RESID 50 (L): N 123.062 123.062 127.319 -4.257 RESID 50 (L): HA 4.251 4.251 4.856 -0.605 RESID 50 (L): C 173.497 173.497 174.835 -1.338 RESID 50 (L): CA 56.214 56.214 54.024 2.190 RESID 50 (L): CB 41.778 41.778 44.319 -2.542 RESID 50 (L): H 8.543 8.543 7.858 0.685 RESID 54 (R): N 121.206 121.206 122.138 -0.932 RESID 54 (R): HA 4.091 4.091 4.139 -0.048 RESID 54 (R): C 179.604 179.604 178.022 1.582 RESID 54 (R): CA 59.590 59.590 58.147 1.444 RESID 54 (R): CB 30.619 30.619 30.559 0.060 RESID 54 (R): H 8.456 8.456 7.931 0.525 RESID 55 (L): N 121.118 121.118 120.666 0.452 RESID 55 (L): HA 4.390 4.390 4.132 0.258 RESID 55 (L): CA 59.006 59.006 58.553 0.453 RESID 55 (L): CB 41.668 41.668 41.732 -0.064 RESID 55 (L): H 9.057 9.057 8.662 0.395 RESID 56 (M): N 118.071 118.071 115.496 2.575 RESID 56 (M): HA 4.282 4.282 4.171 0.111 RESID 56 (M): CA 58.015 58.015 57.480 0.535 RESID 56 (M): CB 31.403 31.403 31.126 0.277 RESID 56 (M): H 7.954 7.954 8.097 -0.143 RESID 57 (R): N 119.697 119.697 119.027 0.670 RESID 57 (R): HA 4.098 4.098 3.846 0.252 RESID 57 (R): CA 59.793 59.793 59.541 0.252 RESID 57 (R): CB 29.477 29.477 29.532 -0.055 RESID 57 (R): H 7.616 7.616 7.647 -0.031 RESID 58 (W): N 121.853 121.853 119.583 2.270 RESID 58 (W): HA 4.469 4.469 4.146 0.323 RESID 58 (W): CA 61.003 61.003 59.409 1.594 RESID 58 (W): CB 28.280 28.280 29.089 -0.809 RESID 58 (W): H 8.228 8.228 6.973 1.255 RESID 59 (L): N 121.724 121.724 118.492 3.232 RESID 59 (L): HA 4.263 4.263 3.844 0.419 RESID 59 (L): CA 58.987 58.987 57.798 1.189 RESID 59 (L): CB 40.871 40.871 40.863 0.008 RESID 59 (L): H 8.654 8.654 7.708 0.946 RESID 60 (H): N 117.030 117.030 117.501 -0.471 RESID 60 (H): HA 4.377 4.377 4.229 0.148 RESID 60 (H): CA 59.804 59.804 59.971 -0.167 RESID 60 (H): CB 29.929 29.929 29.952 -0.023 RESID 60 (H): H 7.916 7.916 8.139 -0.223 RESID 61 (W): N 123.142 123.142 122.144 0.998 RESID 61 (W): HA 4.013 4.013 4.350 -0.337 RESID 61 (W): CA 62.607 62.607 61.000 1.607 RESID 61 (W): CB 28.767 28.767 29.685 -0.918 RESID 61 (W): H 8.120 8.120 7.537 0.583 RESID 62 (F): N 120.033 120.033 115.854 4.179 RESID 62 (F): HA 4.195 4.195 4.128 0.067 RESID 62 (F): CA 63.686 63.686 59.987 3.699 RESID 62 (F): CB 38.673 38.673 37.800 0.873 RESID 62 (F): H 9.446 9.446 7.426 2.020 RESID 63 (R): N 118.582 118.582 122.242 -3.660 RESID 63 (R): HA 4.254 4.254 4.256 -0.002 RESID 63 (R): C 181.343 181.343 178.507 2.836 RESID 63 (R): CA 59.341 59.341 58.798 0.542 RESID 63 (R): CB 29.657 29.657 29.864 -0.207 RESID 63 (R): H 8.681 8.681 8.112 0.569 RESID 64 (K): N 122.757 122.757 118.107 4.650 RESID 64 (K): HA 4.029 4.029 4.067 -0.038 RESID 64 (K): C 177.573 177.573 177.273 0.300 RESID 64 (K): CA 58.695 58.695 58.037 0.658 RESID 64 (K): CB 31.428 31.428 31.341 0.087 RESID 64 (K): H 8.676 8.676 7.529 1.147 RESID 65 (N): N 115.716 115.716 117.457 -1.741 RESID 65 (N): HA 4.538 4.538 4.447 0.091 RESID 65 (N): C 173.440 173.440 174.751 -1.311 RESID 65 (N): CA 53.719 53.719 53.051 0.668 RESID 65 (N): CB 39.000 39.000 38.925 0.075 RESID 65 (N): H 7.234 7.234 7.583 -0.349 RESID 66 (G): N 105.195 105.195 106.544 -1.349 RESID 66 (G): CA 45.537 45.537 44.795 0.742 RESID 66 (G): H 7.596 7.596 7.537 0.059 RESID 67 (Y): N 119.719 119.719 120.675 -0.956 RESID 67 (Y): HA 4.554 4.554 4.576 -0.022 RESID 67 (Y): CA 57.807 57.807 56.070 1.737 RESID 67 (Y): CB 38.500 38.500 37.480 1.020 RESID 67 (Y): H 8.237 8.237 7.405 0.832 RESID 68 (R): N 125.606 125.606 126.130 -0.524 RESID 68 (R): HA 4.389 4.389 4.473 -0.084 RESID 68 (R): C 174.559 174.559 174.532 0.027 RESID 68 (R): CA 55.676 55.676 56.646 -0.970 RESID 68 (R): CB 28.482 28.482 29.846 -1.364 RESID 68 (R): H 8.530 8.530 8.428 0.102 RESID 69 (L): N 122.142 122.142 128.569 -6.427 RESID 69 (L): HA 4.713 4.713 5.039 -0.326 RESID 69 (L): C 175.706 175.706 176.002 -0.296 RESID 69 (L): CA 53.341 53.341 53.340 0.001 RESID 69 (L): CB 44.311 44.311 46.002 -1.690 RESID 69 (L): H 7.407 7.407 8.123 -0.716 RESID 70 (T): N 109.735 109.735 118.757 -9.022 RESID 70 (T): HA 4.722 4.722 4.624 0.098 RESID 70 (T): CA 59.424 59.424 61.359 -1.935 RESID 70 (T): CB 72.076 72.076 69.995 2.081 RESID 70 (T): H 8.152 8.152 9.511 -1.359 RESID 71 (L): N 122.488 122.488 125.876 -3.388 RESID 71 (L): HA 3.876 3.876 3.897 -0.021 RESID 71 (L): C 178.622 178.622 178.915 -0.293 RESID 71 (L): CA 58.343 58.343 58.434 -0.092 RESID 71 (L): CB 41.866 41.866 40.733 1.133 RESID 71 (L): H 8.820 8.820 8.894 -0.074 RESID 72 (R): N 115.907 115.907 118.766 -2.859 RESID 72 (R): HA 3.779 3.779 4.312 -0.533 RESID 72 (R): C 178.980 178.980 178.163 0.817 RESID 72 (R): CA 59.258 59.258 58.935 0.322 RESID 72 (R): CB 29.615 29.615 29.463 0.152 RESID 72 (R): H 8.268 8.268 8.681 -0.413 RESID 73 (E): N 117.413 117.413 119.054 -1.641 RESID 73 (E): HA 3.929 3.929 4.253 -0.324 RESID 73 (E): CA 59.103 59.103 58.565 0.538 RESID 73 (E): CB 29.750 29.750 29.634 0.116 RESID 73 (E): H 7.438 7.438 8.240 -0.802 RESID 74 (L): N 117.442 117.442 119.071 -1.629 RESID 74 (L): HA 3.906 3.906 4.512 -0.606 RESID 74 (L): C 179.405 179.405 178.886 0.519 RESID 74 (L): CA 57.395 57.395 56.103 1.292 RESID 74 (L): CB 41.861 41.861 41.609 0.251 RESID 74 (L): H 7.358 7.358 7.490 -0.132 RESID 75 (Y): N 115.237 115.237 120.083 -4.846 RESID 75 (Y): HA 4.036 4.036 4.452 -0.416 RESID 75 (Y): C 176.882 176.882 177.168 -0.286 RESID 75 (Y): CA 60.229 60.229 60.778 -0.549 RESID 75 (Y): CB 39.484 39.484 37.947 1.537 RESID 75 (Y): H 8.088 8.088 7.679 0.409 RESID 76 (A): N 118.861 118.861 121.129 -2.268 RESID 76 (A): HA 3.948 3.948 4.281 -0.333 RESID 76 (A): C 178.170 178.170 177.189 0.981 RESID 76 (A): CA 54.270 54.270 53.584 0.686 RESID 76 (A): CB 18.494 18.494 19.412 -0.918 RESID 76 (A): H 7.793 7.793 8.059 -0.266 RESID 77 (A): N 116.989 116.989 120.496 -3.507 RESID 77 (A): C 173.807 173.807 174.517 -0.710 RESID 77 (A): CA 49.652 49.652 49.627 0.025 RESID 77 (A): CB 19.173 19.173 19.829 -0.656 RESID 77 (A): H 6.639 6.639 7.652 -1.013 RESID 78 (P): HA 5.017 5.017 5.171 -0.154 RESID 78 (P): CA 61.518 61.518 62.469 -0.951 RESID 78 (P): CB 26.471 26.471 30.799 -4.328 RESID 79 (T): N 111.926 111.926 112.701 -0.775 RESID 79 (T): HA 4.384 4.384 4.322 0.062 RESID 79 (T): C 172.978 172.978 173.841 -0.863 RESID 79 (T): CA 58.065 58.065 59.805 -1.740 RESID 79 (T): CB 72.268 72.268 72.263 0.005 RESID 79 (T): H 7.665 7.665 7.274 0.391 RESID 80 (L): N 123.225 123.225 121.860 1.365 RESID 80 (L): HA 3.742 3.742 4.041 -0.299 RESID 80 (L): CA 58.162 58.162 57.294 0.868 RESID 80 (L): CB 41.569 41.569 41.469 0.100 RESID 80 (L): H 9.616 9.616 8.739 0.877 RESID 81 (A): N 119.691 119.691 122.172 -2.481 RESID 81 (A): HA 4.145 4.145 3.755 0.390 RESID 81 (A): C 181.058 181.058 178.925 2.133 RESID 81 (A): CA 54.950 54.950 54.835 0.115 RESID 81 (A): CB 18.381 18.381 17.920 0.461 RESID 81 (A): H 8.820 8.820 8.687 0.133 RESID 82 (A): N 122.226 122.226 121.214 1.012 RESID 82 (A): HA 4.220 4.220 4.180 0.040 RESID 82 (A): C 181.840 181.840 179.618 2.222 RESID 82 (A): CA 54.843 54.843 54.690 0.153 RESID 82 (A): CB 19.041 19.041 18.441 0.600 RESID 82 (A): H 8.251 8.251 7.470 0.781 RESID 83 (W): N 123.378 123.378 118.480 4.898 RESID 83 (W): HA 4.535 4.535 4.299 0.236 RESID 83 (W): C 178.554 178.554 178.738 -0.184 RESID 83 (W): CA 59.569 59.569 58.806 0.763 RESID 83 (W): CB 28.215 28.215 28.217 -0.002 RESID 83 (W): H 9.365 9.365 8.321 1.044 RESID 84 (N): N 118.259 118.259 118.222 0.037 RESID 84 (N): HA 4.617 4.617 4.276 0.341 RESID 84 (N): C 177.349 177.349 177.298 0.051 RESID 84 (N): CA 57.110 57.110 56.369 0.741 RESID 84 (N): CB 39.230 39.230 37.787 1.443 RESID 84 (N): H 9.144 9.144 8.690 0.454 RESID 85 (Q): N 116.239 116.239 119.580 -3.341 RESID 85 (Q): HA 4.005 4.005 3.933 0.072 RESID 85 (Q): C 179.442 179.442 178.749 0.693 RESID 85 (Q): CA 58.775 58.775 58.868 -0.093 RESID 85 (Q): CB 27.824 27.824 28.725 -0.901 RESID 85 (Q): H 7.498 7.498 7.464 0.034 RESID 86 (L): N 121.605 121.605 120.579 1.026 RESID 86 (L): HA 4.040 4.040 3.840 0.200 RESID 86 (L): C 179.299 179.299 179.119 0.180 RESID 86 (L): CA 57.983 57.983 58.190 -0.207 RESID 86 (L): CB 41.896 41.896 41.716 0.180 RESID 86 (L): H 8.166 8.166 8.366 -0.200 RESID 87 (M): N 117.886 117.886 116.572 1.314 RESID 87 (M): HA 3.750 3.750 3.567 0.183 RESID 87 (M): C 177.891 177.891 177.855 0.036 RESID 87 (M): CA 59.509 59.509 58.371 1.138 RESID 87 (M): CB 34.881 34.881 32.414 2.467 RESID 87 (M): H 8.212 8.212 7.746 0.466 RESID 88 (L): N 117.541 117.541 114.514 3.027 RESID 88 (L): HA 4.059 4.059 4.255 -0.196 RESID 88 (L): C 179.033 179.033 178.245 0.788 RESID 88 (L): CA 57.182 57.182 56.978 0.204 RESID 88 (L): CB 42.400 42.400 41.557 0.843 RESID 88 (L): H 7.893 7.893 8.046 -0.153 RESID 89 (S): N 113.194 113.194 114.650 -1.456 RESID 89 (S): HA 4.036 4.036 4.446 -0.410 RESID 89 (S): C 174.880 174.880 175.880 -1.000 RESID 89 (S): CA 59.957 59.957 59.952 0.005 RESID 89 (S): CB 63.956 63.956 64.060 -0.104 RESID 89 (S): H 7.951 7.951 8.281 -0.330 RESID 90 (R): N 121.967 121.967 118.669 3.298 RESID 90 (R): HA 4.705 4.705 4.084 0.621 RESID 90 (R): C 175.626 175.626 174.754 0.872 RESID 90 (R): CA 53.937 53.937 57.854 -3.917 RESID 90 (R): CB 29.589 29.589 29.075 0.514 RESID 90 (R): H 7.913 7.913 8.161 -0.247 RESID 91 (S): N 117.139 117.139 113.606 3.533 RESID 91 (S): C 173.346 173.346 171.857 1.489 RESID 91 (S): CA 57.077 57.077 58.249 -1.172 RESID 91 (S): CB 63.455 63.455 62.841 0.614 RESID 91 (S): H 7.731 7.731 8.102 -0.371 RESID 92 (P): HA 4.423 4.423 4.313 0.110 RESID 92 (P): CA 63.392 63.392 63.907 -0.515 RESID 92 (P): CB 31.895 31.895 32.182 -0.287 N HA C CA CB H RESID 16 (R): -3.583 -0.036 ----- -0.632 -0.169 -0.732 RESID 17 (H): -0.055 0.013 ----- 0.326 0.211 0.449 RESID 18 (A): 0.205 -0.505 1.809 -0.203 0.155 -0.027 RESID 19 (A): 2.616 -0.177 ----- 0.921 -1.195 0.749 RESID 20 (D): -1.375 0.345 ----- -0.274 -0.032 -0.387 RESID 21 (Y): -1.095 -0.001 -0.831 0.562 0.436 0.105 RESID 22 (Q): 0.213 0.322 0.246 -0.104 -0.623 0.291 RESID 23 (Q): -0.319 -0.052 -1.022 1.373 0.328 0.503 RESID 24 (L): 0.905 -0.076 ----- 0.582 -0.112 -0.184 RESID 25 (R): -1.101 -0.290 -0.829 0.912 0.849 -0.315 RESID 26 (E): -1.783 -0.178 ----- 0.622 0.641 0.129 RESID 27 (R): -0.880 -0.165 0.635 0.978 0.366 0.823 RESID 28 (L): 0.840 -0.210 0.324 1.054 0.615 0.072 RESID 29 (I): -1.461 -0.288 0.468 1.664 0.376 0.032 RESID 30 (Q): -0.144 0.145 1.711 -0.167 0.554 -0.531 RESID 31 (E): 1.741 -0.218 -0.254 1.381 0.562 1.081 RESID 32 (L): -1.798 -0.041 -1.182 -1.484 -0.996 -0.133 RESID 33 (N): 1.147 0.012 0.185 0.043 -0.747 -0.110 RESID 34 (L): 4.618 -0.024 1.236 0.399 -0.180 0.155 RESID 35 (T): 2.946 0.142 ----- 0.558 -0.133 -0.140 RESID 36 (P): ----- -0.164 ----- 0.770 -0.018 ----- RESID 37 (Q): -2.261 -0.060 ----- 0.612 -0.776 -0.096 RESID 38 (Q): -1.171 -0.245 -0.185 1.288 1.768 -0.333 RESID 39 (L): 1.159 -0.206 ----- 0.089 -1.635 0.142 RESID 40 (H): 0.646 0.005 ----- -0.638 -1.158 -0.327 RESID 42 (E): -3.775 0.100 ----- -1.272 -0.117 0.317 RESID 43 (S): -0.398 -0.322 ----- 1.442 -0.940 -0.670 RESID 44 (N): 2.159 -0.309 -0.459 0.076 -0.229 0.238 RESID 45 (L): 3.671 -0.393 ----- 0.182 0.888 0.500 RESID 46 (I): 2.333 0.221 3.568 1.952 0.615 -0.575 RESID 47 (Q): 4.979 -0.323 2.045 1.983 -1.016 0.386 RESID 48 (A): -4.235 -0.313 0.310 2.196 -2.689 -0.142 RESID 49 (G): -4.492 ----- 1.478 -0.329 ----- -1.357 RESID 50 (L): -4.257 -0.605 -1.338 2.190 -2.542 0.685 RESID 54 (R): -0.932 -0.048 1.582 1.444 0.060 0.525 RESID 55 (L): 0.452 0.258 ----- 0.453 -0.064 0.395 RESID 56 (M): 2.575 0.111 ----- 0.535 0.277 -0.143 RESID 57 (R): 0.670 0.252 ----- 0.252 -0.055 -0.031 RESID 58 (W): 2.270 0.323 ----- 1.594 -0.809 1.255 RESID 59 (L): 3.232 0.419 ----- 1.189 0.008 0.946 RESID 60 (H): -0.471 0.148 ----- -0.167 -0.023 -0.223 RESID 61 (W): 0.998 -0.337 ----- 1.607 -0.918 0.583 RESID 62 (F): 4.179 0.067 ----- 3.699 0.873 2.020 RESID 63 (R): -3.660 -0.002 2.836 0.542 -0.207 0.569 RESID 64 (K): 4.650 -0.038 0.300 0.658 0.087 1.147 RESID 65 (N): -1.741 0.091 -1.311 0.668 0.075 -0.349 RESID 66 (G): -1.349 ----- ----- 0.742 ----- 0.059 RESID 67 (Y): -0.956 -0.022 ----- 1.737 1.020 0.832 RESID 68 (R): -0.524 -0.084 0.027 -0.970 -1.364 0.102 RESID 69 (L): -6.427 -0.326 -0.296 0.001 -1.690 -0.716 RESID 70 (T): -9.022 0.098 ----- -1.935 2.081 -1.359 RESID 71 (L): -3.388 -0.021 -0.293 -0.092 1.133 -0.074 RESID 72 (R): -2.859 -0.533 0.817 0.322 0.152 -0.413 RESID 73 (E): -1.641 -0.324 ----- 0.538 0.116 -0.802 RESID 74 (L): -1.629 -0.606 0.519 1.292 0.251 -0.132 RESID 75 (Y): -4.846 -0.416 -0.286 -0.549 1.537 0.409 RESID 76 (A): -2.268 -0.333 0.981 0.686 -0.918 -0.266 RESID 77 (A): -3.507 ----- -0.710 0.025 -0.656 -1.013 RESID 78 (P): ----- -0.154 ----- -0.951 -4.328 ----- RESID 79 (T): -0.775 0.062 -0.863 -1.740 0.005 0.391 RESID 80 (L): 1.365 -0.299 ----- 0.868 0.100 0.877 RESID 81 (A): -2.481 0.390 2.133 0.115 0.461 0.133 RESID 82 (A): 1.012 0.040 2.222 0.153 0.600 0.781 RESID 83 (W): 4.898 0.236 -0.184 0.763 -0.002 1.044 RESID 84 (N): 0.037 0.341 0.051 0.741 1.443 0.454 RESID 85 (Q): -3.341 0.072 0.693 -0.093 -0.901 0.034 RESID 86 (L): 1.026 0.200 0.180 -0.207 0.180 -0.200 RESID 87 (M): 1.314 0.183 0.036 1.138 2.467 0.466 RESID 88 (L): 3.027 -0.196 0.788 0.204 0.843 -0.153 RESID 89 (S): -1.456 -0.410 -1.000 0.005 -0.104 -0.330 RESID 90 (R): 3.298 0.621 0.872 -3.917 0.514 -0.247 RESID 91 (S): 3.533 ----- 1.489 -1.172 0.614 -0.371 RESID 92 (P): ----- 0.110 ----- -0.515 -0.287 ----- DATA CS_STAT_INFO N RMS: 2.794 ppm Count: 71 Average Difference: 0.289 +/- 2.799 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 74 Average Difference: 0.045 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 1.193 ppm Count: 45 Average Difference: -0.413 +/- 1.132 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 74 Average Difference: -0.392 +/- 1.092 ppm DATA CS_STAT_INFO CB RMS: 1.060 ppm Count: 72 Average Difference: 0.084 +/- 1.064 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 71 Average Difference: -0.097 +/- 0.599 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.829 119.829 118.778 1.051 RESID 15 (N): HA 4.728 4.728 4.708 0.020 RESID 15 (N): C 175.877 175.877 174.458 1.419 RESID 15 (N): CA 53.570 53.570 52.860 0.710 RESID 15 (N): CB 38.660 38.660 40.517 -1.857 RESID 15 (N): H 8.415 8.415 8.268 0.147 RESID 16 (R): N 122.040 122.040 119.970 2.070 RESID 16 (R): HA 4.218 4.218 4.355 -0.137 RESID 16 (R): CA 57.723 57.723 57.327 0.396 RESID 16 (R): CB 30.262 30.262 30.041 0.221 RESID 16 (R): H 8.338 8.338 8.714 -0.376 RESID 17 (H): N 118.569 118.569 118.849 -0.280 RESID 17 (H): HA 4.575 4.575 4.567 0.008 RESID 17 (H): CA 58.376 58.376 57.866 0.510 RESID 17 (H): CB 30.352 30.352 30.796 -0.444 RESID 17 (H): H 8.390 8.390 8.708 -0.318 RESID 18 (A): N 122.055 122.055 122.174 -0.119 RESID 18 (A): HA 4.188 4.188 4.134 0.054 RESID 18 (A): C 179.956 179.956 178.473 1.483 RESID 18 (A): CA 54.286 54.286 54.015 0.271 RESID 18 (A): CB 18.815 18.815 18.277 0.538 RESID 18 (A): H 8.427 8.427 8.003 0.424 RESID 19 (A): N 122.616 122.616 121.678 0.938 RESID 19 (A): HA 4.276 4.276 3.806 0.470 RESID 19 (A): CA 55.050 55.050 54.728 0.322 RESID 19 (A): CB 18.336 18.336 17.756 0.581 RESID 19 (A): H 8.397 8.397 7.721 0.676 RESID 20 (D): N 118.761 118.761 119.514 -0.753 RESID 20 (D): HA 4.832 4.832 4.485 0.347 RESID 20 (D): CA 56.649 56.649 57.859 -1.210 RESID 20 (D): CB 40.145 40.145 40.983 -0.838 RESID 20 (D): H 8.305 8.305 8.038 0.267 RESID 21 (Y): N 120.921 120.921 119.093 1.828 RESID 21 (Y): HA 4.055 4.055 4.412 -0.357 RESID 21 (Y): C 176.215 176.215 177.401 -1.186 RESID 21 (Y): CA 61.890 61.890 59.632 2.258 RESID 21 (Y): CB 38.556 38.556 37.582 0.974 RESID 21 (Y): H 8.662 8.662 7.742 0.920 RESID 22 (Q): N 117.709 117.709 120.464 -2.755 RESID 22 (Q): HA 3.830 3.830 3.505 0.325 RESID 22 (Q): C 178.263 178.263 177.829 0.434 RESID 22 (Q): CA 59.121 59.121 59.340 -0.219 RESID 22 (Q): CB 27.518 27.518 28.217 -0.699 RESID 22 (Q): H 8.230 8.230 7.512 0.718 RESID 23 (Q): N 118.536 118.536 119.035 -0.499 RESID 23 (Q): HA 4.098 4.098 4.062 0.036 RESID 23 (Q): C 177.480 177.480 178.150 -0.670 RESID 23 (Q): CA 59.071 59.071 58.367 0.704 RESID 23 (Q): CB 28.888 28.888 28.213 0.675 RESID 23 (Q): H 7.998 7.998 7.648 0.350 RESID 24 (L): N 121.913 121.913 120.289 1.624 RESID 24 (L): HA 3.439 3.439 3.080 0.359 RESID 24 (L): CA 58.095 58.095 57.563 0.532 RESID 24 (L): CB 41.718 41.718 41.514 0.204 RESID 24 (L): H 8.015 8.015 7.321 0.694 RESID 25 (R): N 116.667 116.667 117.815 -1.148 RESID 25 (R): HA 3.397 3.397 3.959 -0.562 RESID 25 (R): C 177.480 177.480 178.496 -1.016 RESID 25 (R): CA 60.240 60.240 59.471 0.769 RESID 25 (R): CB 29.861 29.861 29.607 0.254 RESID 25 (R): H 7.973 7.973 8.359 -0.386 RESID 26 (E): N 115.926 115.926 119.825 -3.899 RESID 26 (E): HA 3.830 3.830 4.070 -0.240 RESID 26 (E): CA 59.525 59.525 59.546 -0.021 RESID 26 (E): CB 29.410 29.410 29.029 0.381 RESID 26 (E): H 8.145 8.145 8.306 -0.161 RESID 27 (R): N 118.785 118.785 118.783 0.002 RESID 27 (R): HA 4.141 4.141 4.209 -0.068 RESID 27 (R): C 179.270 179.270 178.945 0.325 RESID 27 (R): CA 59.030 59.030 57.779 1.251 RESID 27 (R): CB 30.091 30.091 30.115 -0.024 RESID 27 (R): H 8.265 8.265 8.019 0.246 RESID 28 (L): N 122.113 122.113 120.837 1.276 RESID 28 (L): HA 4.101 4.101 4.295 -0.194 RESID 28 (L): C 178.766 178.766 179.427 -0.661 RESID 28 (L): CA 58.589 58.589 57.606 0.983 RESID 28 (L): CB 42.536 42.536 41.780 0.756 RESID 28 (L): H 8.384 8.384 8.370 0.014 RESID 29 (I): N 117.570 117.570 118.202 -0.632 RESID 29 (I): HA 3.340 3.340 3.751 -0.411 RESID 29 (I): C 177.984 177.984 177.371 0.613 RESID 29 (I): CA 66.197 66.197 63.733 2.464 RESID 29 (I): CB 37.796 37.796 37.389 0.408 RESID 29 (I): H 7.905 7.905 8.061 -0.156 RESID 30 (Q): N 116.386 116.386 117.949 -1.563 RESID 30 (Q): HA 4.161 4.161 4.134 0.027 RESID 30 (Q): C 179.376 179.376 177.173 2.203 RESID 30 (Q): CA 58.432 58.432 58.486 -0.054 RESID 30 (Q): CB 28.722 28.722 28.729 -0.007 RESID 30 (Q): H 7.282 7.282 7.609 -0.327 RESID 31 (E): N 120.289 120.289 117.403 2.886 RESID 31 (E): HA 4.030 4.030 4.231 -0.201 RESID 31 (E): C 178.395 178.395 177.735 0.660 RESID 31 (E): CA 59.393 59.393 57.853 1.540 RESID 31 (E): CB 30.477 30.477 30.071 0.406 RESID 31 (E): H 8.811 8.811 7.707 1.104 RESID 32 (L): N 115.140 115.140 117.379 -2.239 RESID 32 (L): HA 4.382 4.382 4.384 -0.002 RESID 32 (L): C 176.138 176.138 177.089 -0.951 RESID 32 (L): CA 54.115 54.115 54.874 -0.759 RESID 32 (L): CB 41.350 41.350 42.601 -1.251 RESID 32 (L): H 8.104 8.104 8.089 0.015 RESID 33 (N): N 116.740 116.740 117.273 -0.533 RESID 33 (N): HA 4.451 4.451 4.400 0.051 RESID 33 (N): C 174.288 174.288 173.737 0.551 RESID 33 (N): CA 53.952 53.952 53.797 0.154 RESID 33 (N): CB 36.926 36.926 37.612 -0.686 RESID 33 (N): H 7.790 7.790 7.883 -0.093 RESID 34 (L): N 117.167 117.167 122.120 -4.953 RESID 34 (L): HA 4.807 4.807 4.815 -0.008 RESID 34 (L): C 176.540 176.540 174.193 2.347 RESID 34 (L): CA 53.113 53.113 53.748 -0.635 RESID 34 (L): CB 44.723 44.723 45.594 -0.871 RESID 34 (L): H 7.743 7.743 8.130 -0.387 RESID 35 (T): N 110.801 110.801 109.845 0.956 RESID 35 (T): HA 4.806 4.806 4.861 -0.055 RESID 35 (T): CA 59.532 59.532 58.093 1.439 RESID 35 (T): CB 68.634 68.634 69.421 -0.787 RESID 35 (T): H 7.991 7.991 7.990 0.001 RESID 36 (P): HA 4.077 4.077 4.193 -0.116 RESID 36 (P): CA 65.653 65.653 65.386 0.267 RESID 36 (P): CB 31.762 31.762 31.754 0.008 RESID 37 (Q): N 112.861 112.861 113.519 -0.658 RESID 37 (Q): HA 4.097 4.097 4.509 -0.412 RESID 37 (Q): CA 57.896 57.896 56.062 1.834 RESID 37 (Q): CB 27.971 27.971 28.423 -0.452 RESID 37 (Q): H 7.998 7.998 8.192 -0.194 RESID 38 (Q): N 116.463 116.463 117.141 -0.678 RESID 38 (Q): HA 4.184 4.184 4.281 -0.097 RESID 38 (Q): C 175.595 175.595 175.214 0.381 RESID 38 (Q): CA 56.420 56.420 55.003 1.417 RESID 38 (Q): CB 31.149 31.149 29.749 1.400 RESID 38 (Q): H 7.654 7.654 7.993 -0.339 RESID 39 (L): N 120.715 120.715 119.690 1.025 RESID 39 (L): HA 4.379 4.379 4.561 -0.182 RESID 39 (L): CA 53.979 53.979 53.617 0.362 RESID 39 (L): CB 41.823 41.823 44.441 -2.618 RESID 39 (L): H 7.268 7.268 6.858 0.410 RESID 40 (H): N 124.732 124.732 125.368 -0.636 RESID 40 (H): HA 4.830 4.830 4.544 0.286 RESID 40 (H): CA 54.768 54.768 57.344 -2.576 RESID 40 (H): CB 31.330 31.330 29.571 1.759 RESID 40 (H): H 8.170 8.170 8.769 -0.599 RESID 42 (E): N 113.740 113.740 118.178 -4.438 RESID 42 (E): HA 4.543 4.543 4.216 0.327 RESID 42 (E): CA 55.317 55.317 57.007 -1.690 RESID 42 (E): CB 29.196 29.196 29.094 0.102 RESID 42 (E): H 8.805 8.805 8.675 0.130 RESID 43 (S): N 118.020 118.020 116.489 1.531 RESID 43 (S): HA 4.088 4.088 4.507 -0.419 RESID 43 (S): CA 60.206 60.206 57.798 2.408 RESID 43 (S): CB 62.807 62.807 64.674 -1.867 RESID 43 (S): H 7.472 7.472 8.051 -0.579 RESID 44 (N): N 123.274 123.274 119.059 4.215 RESID 44 (N): HA 4.394 4.394 4.816 -0.422 RESID 44 (N): C 176.885 176.885 177.540 -0.655 RESID 44 (N): CA 54.003 54.003 53.712 0.290 RESID 44 (N): CB 38.449 38.449 38.528 -0.078 RESID 44 (N): H 8.800 8.800 8.374 0.426 RESID 45 (L): N 128.761 128.761 127.403 1.358 RESID 45 (L): HA 3.745 3.745 4.120 -0.375 RESID 45 (L): CA 57.144 57.144 56.907 0.237 RESID 45 (L): CB 42.295 42.295 41.722 0.573 RESID 45 (L): H 9.382 9.382 9.053 0.329 RESID 46 (I): N 119.381 119.381 115.640 3.741 RESID 46 (I): HA 4.263 4.263 4.124 0.139 RESID 46 (I): C 180.905 180.905 177.090 3.815 RESID 46 (I): CA 63.686 63.686 61.049 2.637 RESID 46 (I): CB 36.706 36.706 36.516 0.190 RESID 46 (I): H 7.672 7.672 8.029 -0.357 RESID 47 (Q): N 121.800 121.800 116.995 4.805 RESID 47 (Q): HA 4.003 4.003 4.345 -0.342 RESID 47 (Q): C 177.706 177.706 175.574 2.132 RESID 47 (Q): CA 58.241 58.241 56.044 2.197 RESID 47 (Q): CB 28.030 28.030 29.368 -1.338 RESID 47 (Q): H 8.157 8.157 7.619 0.538 RESID 48 (A): N 117.705 117.705 122.060 -4.355 RESID 48 (A): HA 4.267 4.267 4.708 -0.441 RESID 48 (A): C 176.646 176.646 176.921 -0.275 RESID 48 (A): CA 52.724 52.724 50.746 1.978 RESID 48 (A): CB 18.615 18.615 20.677 -2.062 RESID 48 (A): H 7.441 7.441 7.408 0.033 RESID 49 (G): N 102.970 102.970 107.754 -4.784 RESID 49 (G): C 174.493 174.493 174.010 0.483 RESID 49 (G): CA 44.972 44.972 45.669 -0.697 RESID 49 (G): H 7.459 7.459 8.380 -0.921 RESID 50 (L): N 123.062 123.062 127.474 -4.412 RESID 50 (L): HA 4.251 4.251 4.683 -0.432 RESID 50 (L): C 173.497 173.497 175.166 -1.669 RESID 50 (L): CA 56.214 56.214 54.347 1.867 RESID 50 (L): CB 41.778 41.778 45.381 -3.603 RESID 50 (L): H 8.543 8.543 7.747 0.796 RESID 54 (R): N 121.206 121.206 121.591 -0.385 RESID 54 (R): HA 4.091 4.091 3.802 0.289 RESID 54 (R): C 179.604 179.604 177.627 1.977 RESID 54 (R): CA 59.590 59.590 58.571 1.019 RESID 54 (R): CB 30.619 30.619 30.315 0.304 RESID 54 (R): H 8.456 8.456 8.074 0.382 RESID 55 (L): N 121.118 121.118 119.203 1.915 RESID 55 (L): HA 4.390 4.390 4.441 -0.051 RESID 55 (L): CA 59.006 59.006 57.856 1.150 RESID 55 (L): CB 41.668 41.668 41.728 -0.060 RESID 55 (L): H 9.057 9.057 7.775 1.282 RESID 56 (M): N 118.071 118.071 116.079 1.992 RESID 56 (M): HA 4.282 4.282 4.230 0.052 RESID 56 (M): CA 58.015 58.015 56.419 1.596 RESID 56 (M): CB 31.403 31.403 31.834 -0.431 RESID 56 (M): H 7.954 7.954 7.931 0.023 RESID 57 (R): N 119.697 119.697 120.382 -0.685 RESID 57 (R): HA 4.098 4.098 3.797 0.301 RESID 57 (R): CA 59.793 59.793 59.771 0.022 RESID 57 (R): CB 29.477 29.477 29.683 -0.206 RESID 57 (R): H 7.616 7.616 7.503 0.113 RESID 58 (W): N 121.853 121.853 119.635 2.218 RESID 58 (W): HA 4.469 4.469 4.101 0.368 RESID 58 (W): CA 61.003 61.003 58.770 2.232 RESID 58 (W): CB 28.280 28.280 29.259 -0.980 RESID 58 (W): H 8.228 8.228 7.129 1.099 RESID 59 (L): N 121.724 121.724 118.802 2.922 RESID 59 (L): HA 4.263 4.263 3.819 0.444 RESID 59 (L): CA 58.987 58.987 58.190 0.797 RESID 59 (L): CB 40.871 40.871 40.683 0.188 RESID 59 (L): H 8.654 8.654 7.528 1.126 RESID 60 (H): N 117.030 117.030 118.296 -1.266 RESID 60 (H): HA 4.377 4.377 4.165 0.212 RESID 60 (H): CA 59.804 59.804 59.981 -0.177 RESID 60 (H): CB 29.929 29.929 29.933 -0.004 RESID 60 (H): H 7.916 7.916 7.741 0.175 RESID 61 (W): N 123.142 123.142 121.937 1.205 RESID 61 (W): HA 4.013 4.013 4.288 -0.275 RESID 61 (W): CA 62.607 62.607 61.125 1.482 RESID 61 (W): CB 28.767 28.767 29.452 -0.685 RESID 61 (W): H 8.120 8.120 7.681 0.439 RESID 62 (F): N 120.033 120.033 115.509 4.524 RESID 62 (F): HA 4.195 4.195 4.237 -0.042 RESID 62 (F): CA 63.686 63.686 58.076 5.610 RESID 62 (F): CB 38.673 38.673 37.315 1.358 RESID 62 (F): H 9.446 9.446 7.884 1.562 RESID 63 (R): N 118.582 118.582 120.686 -2.104 RESID 63 (R): HA 4.254 4.254 4.404 -0.150 RESID 63 (R): C 181.343 181.343 178.427 2.916 RESID 63 (R): CA 59.341 59.341 58.092 1.249 RESID 63 (R): CB 29.657 29.657 29.472 0.185 RESID 63 (R): H 8.681 8.681 8.579 0.102 RESID 64 (K): N 122.757 122.757 118.498 4.259 RESID 64 (K): HA 4.029 4.029 4.096 -0.067 RESID 64 (K): C 177.573 177.573 177.849 -0.276 RESID 64 (K): CA 58.695 58.695 57.969 0.726 RESID 64 (K): CB 31.428 31.428 31.840 -0.412 RESID 64 (K): H 8.676 8.676 7.571 1.105 RESID 65 (N): N 115.716 115.716 115.497 0.219 RESID 65 (N): HA 4.538 4.538 4.604 -0.066 RESID 65 (N): C 173.440 173.440 174.992 -1.552 RESID 65 (N): CA 53.719 53.719 53.267 0.452 RESID 65 (N): CB 39.000 39.000 39.017 -0.017 RESID 65 (N): H 7.234 7.234 7.613 -0.379 RESID 66 (G): N 105.195 105.195 105.701 -0.506 RESID 66 (G): CA 45.537 45.537 44.909 0.628 RESID 66 (G): H 7.596 7.596 7.618 -0.022 RESID 67 (Y): N 119.719 119.719 119.322 0.397 RESID 67 (Y): HA 4.554 4.554 4.644 -0.090 RESID 67 (Y): CA 57.807 57.807 56.733 1.074 RESID 67 (Y): CB 38.500 38.500 40.619 -2.119 RESID 67 (Y): H 8.237 8.237 8.019 0.218 RESID 68 (R): N 125.606 125.606 126.270 -0.664 RESID 68 (R): HA 4.389 4.389 4.391 -0.002 RESID 68 (R): C 174.559 174.559 174.356 0.203 RESID 68 (R): CA 55.676 55.676 56.032 -0.356 RESID 68 (R): CB 28.482 28.482 28.956 -0.474 RESID 68 (R): H 8.530 8.530 8.517 0.013 RESID 69 (L): N 122.142 122.142 126.344 -4.202 RESID 69 (L): HA 4.713 4.713 4.980 -0.267 RESID 69 (L): C 175.706 175.706 176.461 -0.755 RESID 69 (L): CA 53.341 53.341 53.478 -0.137 RESID 69 (L): CB 44.311 44.311 44.949 -0.638 RESID 69 (L): H 7.407 7.407 7.981 -0.574 RESID 70 (T): N 109.735 109.735 119.212 -9.477 RESID 70 (T): HA 4.722 4.722 4.588 0.134 RESID 70 (T): CA 59.424 59.424 60.327 -0.903 RESID 70 (T): CB 72.076 72.076 70.741 1.335 RESID 70 (T): H 8.152 8.152 9.346 -1.194 RESID 71 (L): N 122.488 122.488 124.809 -2.321 RESID 71 (L): HA 3.876 3.876 3.955 -0.079 RESID 71 (L): C 178.622 178.622 178.552 0.070 RESID 71 (L): CA 58.343 58.343 58.052 0.291 RESID 71 (L): CB 41.866 41.866 40.679 1.187 RESID 71 (L): H 8.820 8.820 8.774 0.046 RESID 72 (R): N 115.907 115.907 119.861 -3.954 RESID 72 (R): HA 3.779 3.779 4.345 -0.566 RESID 72 (R): C 178.980 178.980 178.025 0.955 RESID 72 (R): CA 59.258 59.258 58.411 0.847 RESID 72 (R): CB 29.615 29.615 29.792 -0.177 RESID 72 (R): H 8.268 8.268 8.571 -0.303 RESID 73 (E): N 117.413 117.413 118.954 -1.541 RESID 73 (E): HA 3.929 3.929 4.103 -0.174 RESID 73 (E): CA 59.103 59.103 59.106 -0.003 RESID 73 (E): CB 29.750 29.750 29.602 0.147 RESID 73 (E): H 7.438 7.438 7.961 -0.523 RESID 74 (L): N 117.442 117.442 118.825 -1.383 RESID 74 (L): HA 3.906 3.906 3.911 -0.005 RESID 74 (L): C 179.405 179.405 179.453 -0.048 RESID 74 (L): CA 57.395 57.395 56.827 0.568 RESID 74 (L): CB 41.861 41.861 40.915 0.946 RESID 74 (L): H 7.358 7.358 7.400 -0.042 RESID 75 (Y): N 115.237 115.237 114.599 0.638 RESID 75 (Y): HA 4.036 4.036 4.530 -0.494 RESID 75 (Y): C 176.882 176.882 177.077 -0.195 RESID 75 (Y): CA 60.229 60.229 58.358 1.871 RESID 75 (Y): CB 39.484 39.484 36.488 2.996 RESID 75 (Y): H 8.088 8.088 8.132 -0.044 RESID 76 (A): N 118.861 118.861 123.284 -4.423 RESID 76 (A): HA 3.948 3.948 4.464 -0.516 RESID 76 (A): C 178.170 178.170 177.663 0.507 RESID 76 (A): CA 54.270 54.270 53.452 0.818 RESID 76 (A): CB 18.494 18.494 19.317 -0.823 RESID 76 (A): H 7.793 7.793 7.450 0.343 RESID 77 (A): N 116.989 116.989 121.841 -4.852 RESID 77 (A): C 173.807 173.807 174.389 -0.582 RESID 77 (A): CA 49.652 49.652 49.641 0.011 RESID 77 (A): CB 19.173 19.173 19.663 -0.490 RESID 77 (A): H 6.639 6.639 7.666 -1.027 RESID 78 (P): HA 5.017 5.017 4.779 0.238 RESID 78 (P): CA 61.518 61.518 62.942 -1.424 RESID 78 (P): CB 26.471 26.471 29.968 -3.497 RESID 79 (T): N 111.926 111.926 112.125 -0.199 RESID 79 (T): HA 4.384 4.384 4.587 -0.203 RESID 79 (T): C 172.978 172.978 174.507 -1.529 RESID 79 (T): CA 58.065 58.065 59.298 -1.233 RESID 79 (T): CB 72.268 72.268 72.734 -0.466 RESID 79 (T): H 7.665 7.665 7.475 0.190 RESID 80 (L): N 123.225 123.225 122.765 0.460 RESID 80 (L): HA 3.742 3.742 3.657 0.085 RESID 80 (L): CA 58.162 58.162 56.775 1.387 RESID 80 (L): CB 41.569 41.569 40.961 0.608 RESID 80 (L): H 9.616 9.616 8.566 1.050 RESID 81 (A): N 119.691 119.691 121.832 -2.141 RESID 81 (A): HA 4.145 4.145 3.884 0.261 RESID 81 (A): C 181.058 181.058 178.919 2.139 RESID 81 (A): CA 54.950 54.950 54.867 0.083 RESID 81 (A): CB 18.381 18.381 18.075 0.306 RESID 81 (A): H 8.820 8.820 8.224 0.596 RESID 82 (A): N 122.226 122.226 120.626 1.600 RESID 82 (A): HA 4.220 4.220 4.275 -0.055 RESID 82 (A): C 181.840 181.840 179.724 2.116 RESID 82 (A): CA 54.843 54.843 54.313 0.530 RESID 82 (A): CB 19.041 19.041 18.664 0.377 RESID 82 (A): H 8.251 8.251 7.660 0.591 RESID 83 (W): N 123.378 123.378 117.377 6.001 RESID 83 (W): HA 4.535 4.535 4.322 0.213 RESID 83 (W): C 178.554 178.554 178.146 0.408 RESID 83 (W): CA 59.569 59.569 58.257 1.312 RESID 83 (W): CB 28.215 28.215 28.118 0.097 RESID 83 (W): H 9.365 9.365 8.545 0.820 RESID 84 (N): N 118.259 118.259 118.258 0.001 RESID 84 (N): HA 4.617 4.617 4.454 0.163 RESID 84 (N): C 177.349 177.349 177.070 0.279 RESID 84 (N): CA 57.110 57.110 56.489 0.621 RESID 84 (N): CB 39.230 39.230 38.363 0.867 RESID 84 (N): H 9.144 9.144 7.796 1.348 RESID 85 (Q): N 116.239 116.239 120.009 -3.770 RESID 85 (Q): HA 4.005 4.005 4.063 -0.058 RESID 85 (Q): C 179.442 179.442 177.896 1.546 RESID 85 (Q): CA 58.775 58.775 58.467 0.308 RESID 85 (Q): CB 27.824 27.824 28.148 -0.324 RESID 85 (Q): H 7.498 7.498 7.554 -0.056 RESID 86 (L): N 121.605 121.605 118.938 2.667 RESID 86 (L): HA 4.040 4.040 4.002 0.038 RESID 86 (L): C 179.299 179.299 179.367 -0.068 RESID 86 (L): CA 57.983 57.983 57.577 0.406 RESID 86 (L): CB 41.896 41.896 41.413 0.484 RESID 86 (L): H 8.166 8.166 7.334 0.832 RESID 87 (M): N 117.886 117.886 114.508 3.378 RESID 87 (M): HA 3.750 3.750 4.247 -0.497 RESID 87 (M): C 177.891 177.891 177.829 0.062 RESID 87 (M): CA 59.509 59.509 56.855 2.654 RESID 87 (M): CB 34.881 34.881 30.961 3.920 RESID 87 (M): H 8.212 8.212 7.321 0.891 RESID 88 (L): N 117.541 117.541 118.086 -0.545 RESID 88 (L): HA 4.059 4.059 4.054 0.005 RESID 88 (L): C 179.033 179.033 179.121 -0.088 RESID 88 (L): CA 57.182 57.182 56.458 0.724 RESID 88 (L): CB 42.400 42.400 42.144 0.256 RESID 88 (L): H 7.893 7.893 7.367 0.526 RESID 89 (S): N 113.194 113.194 112.317 0.877 RESID 89 (S): HA 4.036 4.036 4.261 -0.225 RESID 89 (S): C 174.880 174.880 175.258 -0.378 RESID 89 (S): CA 59.957 59.957 59.944 0.013 RESID 89 (S): CB 63.956 63.956 63.935 0.021 RESID 89 (S): H 7.951 7.951 8.427 -0.476 RESID 90 (R): N 121.967 121.967 116.185 5.782 RESID 90 (R): HA 4.705 4.705 4.194 0.511 RESID 90 (R): C 175.626 175.626 174.701 0.925 RESID 90 (R): CA 53.937 53.937 57.157 -3.220 RESID 90 (R): CB 29.589 29.589 27.414 2.175 RESID 90 (R): H 7.913 7.913 7.834 0.079 RESID 91 (S): N 117.139 117.139 110.378 6.761 RESID 91 (S): C 173.346 173.346 172.254 1.092 RESID 91 (S): CA 57.077 57.077 58.465 -1.388 RESID 91 (S): CB 63.455 63.455 62.746 0.709 RESID 91 (S): H 7.731 7.731 8.518 -0.787 RESID 92 (P): HA 4.423 4.423 4.634 -0.211 RESID 92 (P): CA 63.392 63.392 63.330 0.062 RESID 92 (P): CB 31.895 31.895 32.276 -0.381 N HA C CA CB H RESID 16 (R): 2.070 -0.137 ----- 0.396 0.221 -0.376 RESID 17 (H): -0.280 0.008 ----- 0.510 -0.444 -0.318 RESID 18 (A): -0.119 0.054 1.483 0.271 0.538 0.424 RESID 19 (A): 0.938 0.470 ----- 0.322 0.581 0.676 RESID 20 (D): -0.753 0.347 ----- -1.210 -0.838 0.267 RESID 21 (Y): 1.828 -0.357 -1.186 2.258 0.974 0.920 RESID 22 (Q): -2.755 0.325 0.434 -0.219 -0.699 0.718 RESID 23 (Q): -0.499 0.036 -0.670 0.704 0.675 0.350 RESID 24 (L): 1.624 0.359 ----- 0.532 0.204 0.694 RESID 25 (R): -1.148 -0.562 -1.016 0.769 0.254 -0.386 RESID 26 (E): -3.899 -0.240 ----- -0.021 0.381 -0.161 RESID 27 (R): 0.002 -0.068 0.325 1.251 -0.024 0.246 RESID 28 (L): 1.276 -0.194 -0.661 0.983 0.756 0.014 RESID 29 (I): -0.632 -0.411 0.613 2.464 0.408 -0.156 RESID 30 (Q): -1.563 0.027 2.203 -0.054 -0.007 -0.327 RESID 31 (E): 2.886 -0.201 0.660 1.540 0.406 1.104 RESID 32 (L): -2.239 -0.002 -0.951 -0.759 -1.251 0.015 RESID 33 (N): -0.533 0.051 0.551 0.154 -0.686 -0.093 RESID 34 (L): -4.953 -0.008 2.347 -0.635 -0.871 -0.387 RESID 35 (T): 0.956 -0.055 ----- 1.439 -0.787 0.001 RESID 36 (P): ----- -0.116 ----- 0.267 0.008 ----- RESID 37 (Q): -0.658 -0.412 ----- 1.834 -0.452 -0.194 RESID 38 (Q): -0.678 -0.097 0.381 1.417 1.400 -0.339 RESID 39 (L): 1.025 -0.182 ----- 0.362 -2.618 0.410 RESID 40 (H): -0.636 0.286 ----- -2.576 1.759 -0.599 RESID 42 (E): -4.438 0.327 ----- -1.690 0.102 0.130 RESID 43 (S): 1.531 -0.419 ----- 2.408 -1.867 -0.579 RESID 44 (N): 4.215 -0.422 -0.655 0.290 -0.078 0.426 RESID 45 (L): 1.358 -0.375 ----- 0.237 0.573 0.329 RESID 46 (I): 3.741 0.139 3.815 2.637 0.190 -0.357 RESID 47 (Q): 4.805 -0.342 2.132 2.197 -1.338 0.538 RESID 48 (A): -4.355 -0.441 -0.275 1.978 -2.062 0.033 RESID 49 (G): -4.784 ----- 0.483 -0.697 ----- -0.921 RESID 50 (L): -4.412 -0.432 -1.669 1.867 -3.603 0.796 RESID 54 (R): -0.385 0.289 1.977 1.019 0.304 0.382 RESID 55 (L): 1.915 -0.051 ----- 1.150 -0.060 1.282 RESID 56 (M): 1.992 0.052 ----- 1.596 -0.431 0.023 RESID 57 (R): -0.685 0.301 ----- 0.022 -0.206 0.113 RESID 58 (W): 2.218 0.368 ----- 2.232 -0.980 1.099 RESID 59 (L): 2.922 0.444 ----- 0.797 0.188 1.126 RESID 60 (H): -1.266 0.212 ----- -0.177 -0.004 0.175 RESID 61 (W): 1.205 -0.275 ----- 1.482 -0.685 0.439 RESID 62 (F): 4.524 -0.042 ----- 5.610 1.358 1.562 RESID 63 (R): -2.104 -0.150 2.916 1.249 0.185 0.102 RESID 64 (K): 4.259 -0.067 -0.276 0.726 -0.412 1.105 RESID 65 (N): 0.219 -0.066 -1.552 0.452 -0.017 -0.379 RESID 66 (G): -0.506 ----- ----- 0.628 ----- -0.022 RESID 67 (Y): 0.397 -0.090 ----- 1.074 -2.119 0.218 RESID 68 (R): -0.664 -0.002 0.203 -0.356 -0.474 0.013 RESID 69 (L): -4.202 -0.267 -0.755 -0.137 -0.638 -0.574 RESID 70 (T): -9.477 0.134 ----- -0.903 1.335 -1.194 RESID 71 (L): -2.321 -0.079 0.070 0.291 1.187 0.046 RESID 72 (R): -3.954 -0.566 0.955 0.847 -0.177 -0.303 RESID 73 (E): -1.541 -0.174 ----- -0.003 0.147 -0.523 RESID 74 (L): -1.383 -0.005 -0.048 0.568 0.946 -0.042 RESID 75 (Y): 0.638 -0.494 -0.195 1.871 2.996 -0.044 RESID 76 (A): -4.423 -0.516 0.507 0.818 -0.823 0.343 RESID 77 (A): -4.852 ----- -0.582 0.011 -0.490 -1.027 RESID 78 (P): ----- 0.238 ----- -1.424 -3.497 ----- RESID 79 (T): -0.199 -0.203 -1.529 -1.233 -0.466 0.190 RESID 80 (L): 0.460 0.085 ----- 1.387 0.608 1.050 RESID 81 (A): -2.141 0.261 2.139 0.083 0.306 0.596 RESID 82 (A): 1.600 -0.055 2.116 0.530 0.377 0.591 RESID 83 (W): 6.001 0.213 0.408 1.312 0.097 0.820 RESID 84 (N): 0.001 0.163 0.279 0.621 0.867 1.348 RESID 85 (Q): -3.770 -0.058 1.546 0.308 -0.324 -0.056 RESID 86 (L): 2.667 0.038 -0.068 0.406 0.484 0.832 RESID 87 (M): 3.378 -0.497 0.062 2.654 3.920 0.891 RESID 88 (L): -0.545 0.005 -0.088 0.724 0.256 0.526 RESID 89 (S): 0.877 -0.225 -0.378 0.013 0.021 -0.476 RESID 90 (R): 5.782 0.511 0.925 -3.220 2.175 0.079 RESID 91 (S): 6.761 ----- 1.092 -1.388 0.709 -0.787 RESID 92 (P): ----- -0.211 ----- 0.062 -0.381 ----- DATA CS_STAT_INFO N RMS: 2.966 ppm Count: 71 Average Difference: 0.093 +/- 2.986 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 74 Average Difference: 0.040 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.302 ppm Count: 45 Average Difference: -0.433 +/- 1.242 ppm DATA CS_STAT_INFO CA RMS: 1.405 ppm Count: 74 Average Difference: -0.590 +/- 1.284 ppm DATA CS_STAT_INFO CB RMS: 1.204 ppm Count: 72 Average Difference: 0.052 +/- 1.212 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 71 Average Difference: -0.177 +/- 0.589 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.829 119.829 119.845 -0.016 RESID 15 (N): HA 4.728 4.728 4.784 -0.056 RESID 15 (N): C 175.877 175.877 176.226 -0.349 RESID 15 (N): CA 53.570 53.570 52.927 0.643 RESID 15 (N): CB 38.660 38.660 39.748 -1.088 RESID 15 (N): H 8.415 8.415 8.385 0.030 RESID 16 (R): N 122.040 122.040 122.093 -0.053 RESID 16 (R): HA 4.218 4.218 4.417 -0.199 RESID 16 (R): CA 57.723 57.723 56.245 1.478 RESID 16 (R): CB 30.262 30.262 29.676 0.586 RESID 16 (R): H 8.338 8.338 8.715 -0.377 RESID 17 (H): N 118.569 118.569 120.240 -1.671 RESID 17 (H): HA 4.575 4.575 4.353 0.222 RESID 17 (H): CA 58.376 58.376 58.305 0.071 RESID 17 (H): CB 30.352 30.352 29.400 0.952 RESID 17 (H): H 8.390 8.390 8.712 -0.322 RESID 18 (A): N 122.055 122.055 120.860 1.195 RESID 18 (A): HA 4.188 4.188 4.065 0.123 RESID 18 (A): C 179.956 179.956 177.948 2.008 RESID 18 (A): CA 54.286 54.286 54.131 0.155 RESID 18 (A): CB 18.815 18.815 18.484 0.331 RESID 18 (A): H 8.427 8.427 7.439 0.988 RESID 19 (A): N 122.616 122.616 118.802 3.814 RESID 19 (A): HA 4.276 4.276 4.397 -0.121 RESID 19 (A): CA 55.050 55.050 53.601 1.449 RESID 19 (A): CB 18.336 18.336 19.406 -1.070 RESID 19 (A): H 8.397 8.397 7.854 0.543 RESID 20 (D): N 118.761 118.761 120.718 -1.957 RESID 20 (D): HA 4.832 4.832 4.561 0.271 RESID 20 (D): CA 56.649 56.649 56.566 0.083 RESID 20 (D): CB 40.145 40.145 40.971 -0.826 RESID 20 (D): H 8.305 8.305 8.053 0.252 RESID 21 (Y): N 120.921 120.921 120.608 0.313 RESID 21 (Y): HA 4.055 4.055 4.177 -0.122 RESID 21 (Y): C 176.215 176.215 177.436 -1.221 RESID 21 (Y): CA 61.890 61.890 61.483 0.407 RESID 21 (Y): CB 38.556 38.556 38.382 0.174 RESID 21 (Y): H 8.662 8.662 7.768 0.894 RESID 22 (Q): N 117.709 117.709 116.819 0.890 RESID 22 (Q): HA 3.830 3.830 3.900 -0.070 RESID 22 (Q): C 178.263 178.263 178.433 -0.170 RESID 22 (Q): CA 59.121 59.121 59.187 -0.066 RESID 22 (Q): CB 27.518 27.518 28.058 -0.540 RESID 22 (Q): H 8.230 8.230 7.881 0.349 RESID 23 (Q): N 118.536 118.536 120.160 -1.624 RESID 23 (Q): HA 4.098 4.098 4.214 -0.116 RESID 23 (Q): C 177.480 177.480 178.498 -1.018 RESID 23 (Q): CA 59.071 59.071 58.619 0.452 RESID 23 (Q): CB 28.888 28.888 28.072 0.816 RESID 23 (Q): H 7.998 7.998 7.666 0.332 RESID 24 (L): N 121.913 121.913 120.931 0.982 RESID 24 (L): HA 3.439 3.439 3.391 0.048 RESID 24 (L): CA 58.095 58.095 58.029 0.066 RESID 24 (L): CB 41.718 41.718 41.929 -0.211 RESID 24 (L): H 8.015 8.015 8.758 -0.743 RESID 25 (R): N 116.667 116.667 117.707 -1.040 RESID 25 (R): HA 3.397 3.397 3.637 -0.240 RESID 25 (R): C 177.480 177.480 178.184 -0.704 RESID 25 (R): CA 60.240 60.240 59.448 0.792 RESID 25 (R): CB 29.861 29.861 29.622 0.239 RESID 25 (R): H 7.973 7.973 7.995 -0.022 RESID 26 (E): N 115.926 115.926 119.068 -3.142 RESID 26 (E): HA 3.830 3.830 3.962 -0.133 RESID 26 (E): CA 59.525 59.525 59.500 0.025 RESID 26 (E): CB 29.410 29.410 29.503 -0.093 RESID 26 (E): H 8.145 8.145 8.294 -0.149 RESID 27 (R): N 118.785 118.785 116.579 2.206 RESID 27 (R): HA 4.141 4.141 4.209 -0.068 RESID 27 (R): C 179.270 179.270 179.093 0.177 RESID 27 (R): CA 59.030 59.030 58.046 0.984 RESID 27 (R): CB 30.091 30.091 30.250 -0.159 RESID 27 (R): H 8.265 8.265 7.613 0.652 RESID 28 (L): N 122.113 122.113 121.298 0.815 RESID 28 (L): HA 4.101 4.101 4.295 -0.194 RESID 28 (L): C 178.766 178.766 178.911 -0.145 RESID 28 (L): CA 58.589 58.589 57.839 0.750 RESID 28 (L): CB 42.536 42.536 41.722 0.814 RESID 28 (L): H 8.384 8.384 7.450 0.934 RESID 29 (I): N 117.570 117.570 119.586 -2.016 RESID 29 (I): HA 3.340 3.340 3.587 -0.247 RESID 29 (I): C 177.984 177.984 178.051 -0.067 RESID 29 (I): CA 66.197 66.197 64.804 1.393 RESID 29 (I): CB 37.796 37.796 37.322 0.474 RESID 29 (I): H 7.905 7.905 7.828 0.077 RESID 30 (Q): N 116.386 116.386 117.329 -0.943 RESID 30 (Q): HA 4.161 4.161 3.995 0.166 RESID 30 (Q): C 179.376 179.376 177.987 1.389 RESID 30 (Q): CA 58.432 58.432 58.748 -0.316 RESID 30 (Q): CB 28.722 28.722 28.497 0.225 RESID 30 (Q): H 7.282 7.282 7.757 -0.475 RESID 31 (E): N 120.289 120.289 117.881 2.408 RESID 31 (E): HA 4.030 4.030 4.259 -0.229 RESID 31 (E): C 178.395 178.395 178.271 0.124 RESID 31 (E): CA 59.393 59.393 57.737 1.656 RESID 31 (E): CB 30.477 30.477 30.067 0.410 RESID 31 (E): H 8.811 8.811 7.705 1.106 RESID 32 (L): N 115.140 115.140 117.731 -2.591 RESID 32 (L): HA 4.382 4.382 4.296 0.086 RESID 32 (L): C 176.138 176.138 177.373 -1.235 RESID 32 (L): CA 54.115 54.115 55.829 -1.714 RESID 32 (L): CB 41.350 41.350 42.289 -0.939 RESID 32 (L): H 8.104 8.104 8.281 -0.177 RESID 33 (N): N 116.740 116.740 115.473 1.267 RESID 33 (N): HA 4.451 4.451 4.388 0.063 RESID 33 (N): C 174.288 174.288 174.112 0.176 RESID 33 (N): CA 53.952 53.952 54.012 -0.060 RESID 33 (N): CB 36.926 36.926 37.488 -0.562 RESID 33 (N): H 7.790 7.790 7.904 -0.114 RESID 34 (L): N 117.167 117.167 114.253 2.914 RESID 34 (L): HA 4.807 4.807 4.903 -0.096 RESID 34 (L): C 176.540 176.540 175.381 1.159 RESID 34 (L): CA 53.113 53.113 53.407 -0.294 RESID 34 (L): CB 44.723 44.723 44.513 0.210 RESID 34 (L): H 7.743 7.743 7.665 0.078 RESID 35 (T): N 110.801 110.801 111.930 -1.129 RESID 35 (T): HA 4.806 4.806 4.709 0.097 RESID 35 (T): CA 59.532 59.532 59.412 0.120 RESID 35 (T): CB 68.634 68.634 68.962 -0.328 RESID 35 (T): H 7.991 7.991 8.047 -0.056 RESID 36 (P): HA 4.077 4.077 4.241 -0.164 RESID 36 (P): CA 65.653 65.653 64.923 0.730 RESID 36 (P): CB 31.762 31.762 31.709 0.053 RESID 37 (Q): N 112.861 112.861 114.191 -1.330 RESID 37 (Q): HA 4.097 4.097 4.267 -0.170 RESID 37 (Q): CA 57.896 57.896 56.356 1.540 RESID 37 (Q): CB 27.971 27.971 28.783 -0.812 RESID 37 (Q): H 7.998 7.998 7.928 0.070 RESID 38 (Q): N 116.463 116.463 118.455 -1.992 RESID 38 (Q): HA 4.184 4.184 4.446 -0.262 RESID 38 (Q): C 175.595 175.595 174.913 0.682 RESID 38 (Q): CA 56.420 56.420 55.657 0.763 RESID 38 (Q): CB 31.149 31.149 29.045 2.104 RESID 38 (Q): H 7.654 7.654 7.961 -0.307 RESID 39 (L): N 120.715 120.715 116.347 4.368 RESID 39 (L): HA 4.379 4.379 4.677 -0.298 RESID 39 (L): CA 53.979 53.979 52.658 1.321 RESID 39 (L): CB 41.823 41.823 43.984 -2.161 RESID 39 (L): H 7.268 7.268 7.354 -0.086 RESID 40 (H): N 124.732 124.732 119.542 5.190 RESID 40 (H): HA 4.830 4.830 5.019 -0.189 RESID 40 (H): CA 54.768 54.768 54.868 -0.100 RESID 40 (H): CB 31.330 31.330 28.464 2.866 RESID 40 (H): H 8.170 8.170 8.617 -0.447 RESID 42 (E): N 113.740 113.740 118.809 -5.069 RESID 42 (E): HA 4.543 4.543 4.323 0.220 RESID 42 (E): CA 55.317 55.317 57.029 -1.712 RESID 42 (E): CB 29.196 29.196 29.027 0.169 RESID 42 (E): H 8.805 8.805 8.762 0.043 RESID 43 (S): N 118.020 118.020 116.162 1.858 RESID 43 (S): HA 4.088 4.088 4.378 -0.290 RESID 43 (S): CA 60.206 60.206 57.604 2.602 RESID 43 (S): CB 62.807 62.807 64.585 -1.778 RESID 43 (S): H 7.472 7.472 7.713 -0.241 RESID 44 (N): N 123.274 123.274 119.647 3.627 RESID 44 (N): HA 4.394 4.394 4.991 -0.597 RESID 44 (N): C 176.885 176.885 177.160 -0.275 RESID 44 (N): CA 54.003 54.003 53.263 0.740 RESID 44 (N): CB 38.449 38.449 38.865 -0.416 RESID 44 (N): H 8.800 8.800 8.482 0.318 RESID 45 (L): N 128.761 128.761 126.990 1.771 RESID 45 (L): HA 3.745 3.745 4.225 -0.480 RESID 45 (L): CA 57.144 57.144 57.182 -0.038 RESID 45 (L): CB 42.295 42.295 42.018 0.277 RESID 45 (L): H 9.382 9.382 9.077 0.305 RESID 46 (I): N 119.381 119.381 116.777 2.604 RESID 46 (I): HA 4.263 4.263 4.116 0.147 RESID 46 (I): C 180.905 180.905 177.433 3.472 RESID 46 (I): CA 63.686 63.686 60.970 2.716 RESID 46 (I): CB 36.706 36.706 36.537 0.169 RESID 46 (I): H 7.672 7.672 8.949 -1.277 RESID 47 (Q): N 121.800 121.800 117.929 3.871 RESID 47 (Q): HA 4.003 4.003 4.404 -0.401 RESID 47 (Q): C 177.706 177.706 175.573 2.133 RESID 47 (Q): CA 58.241 58.241 56.633 1.608 RESID 47 (Q): CB 28.030 28.030 29.430 -1.401 RESID 47 (Q): H 8.157 8.157 7.754 0.403 RESID 48 (A): N 117.705 117.705 121.406 -3.701 RESID 48 (A): HA 4.267 4.267 4.641 -0.374 RESID 48 (A): C 176.646 176.646 176.871 -0.225 RESID 48 (A): CA 52.724 52.724 50.447 2.277 RESID 48 (A): CB 18.615 18.615 20.411 -1.796 RESID 48 (A): H 7.441 7.441 7.364 0.077 RESID 49 (G): N 102.970 102.970 106.998 -4.028 RESID 49 (G): C 174.493 174.493 173.446 1.047 RESID 49 (G): CA 44.972 44.972 45.408 -0.437 RESID 49 (G): H 7.459 7.459 8.338 -0.879 RESID 50 (L): N 123.062 123.062 126.280 -3.218 RESID 50 (L): HA 4.251 4.251 4.843 -0.592 RESID 50 (L): C 173.497 173.497 175.343 -1.846 RESID 50 (L): CA 56.214 56.214 54.676 1.538 RESID 50 (L): CB 41.778 41.778 45.431 -3.654 RESID 50 (L): H 8.543 8.543 7.676 0.867 RESID 54 (R): N 121.206 121.206 122.048 -0.842 RESID 54 (R): HA 4.091 4.091 3.656 0.435 RESID 54 (R): C 179.604 179.604 177.922 1.682 RESID 54 (R): CA 59.590 59.590 58.584 1.006 RESID 54 (R): CB 30.619 30.619 30.293 0.326 RESID 54 (R): H 8.456 8.456 8.951 -0.495 RESID 55 (L): N 121.118 121.118 119.561 1.557 RESID 55 (L): HA 4.390 4.390 4.063 0.327 RESID 55 (L): CA 59.006 59.006 58.106 0.900 RESID 55 (L): CB 41.668 41.668 41.383 0.285 RESID 55 (L): H 9.057 9.057 7.460 1.597 RESID 56 (M): N 118.071 118.071 116.656 1.415 RESID 56 (M): HA 4.282 4.282 4.121 0.161 RESID 56 (M): CA 58.015 58.015 57.308 0.707 RESID 56 (M): CB 31.403 31.403 31.435 -0.032 RESID 56 (M): H 7.954 7.954 7.895 0.059 RESID 57 (R): N 119.697 119.697 120.346 -0.649 RESID 57 (R): HA 4.098 4.098 3.835 0.263 RESID 57 (R): CA 59.793 59.793 59.598 0.195 RESID 57 (R): CB 29.477 29.477 29.643 -0.166 RESID 57 (R): H 7.616 7.616 7.585 0.031 RESID 58 (W): N 121.853 121.853 119.420 2.433 RESID 58 (W): HA 4.469 4.469 3.984 0.485 RESID 58 (W): CA 61.003 61.003 58.647 2.356 RESID 58 (W): CB 28.280 28.280 29.306 -1.026 RESID 58 (W): H 8.228 8.228 7.390 0.838 RESID 59 (L): N 121.724 121.724 119.144 2.580 RESID 59 (L): HA 4.263 4.263 3.829 0.434 RESID 59 (L): CA 58.987 58.987 58.379 0.608 RESID 59 (L): CB 40.871 40.871 40.943 -0.072 RESID 59 (L): H 8.654 8.654 8.491 0.163 RESID 60 (H): N 117.030 117.030 116.779 0.251 RESID 60 (H): HA 4.377 4.377 4.287 0.090 RESID 60 (H): CA 59.804 59.804 59.632 0.172 RESID 60 (H): CB 29.929 29.929 29.933 -0.004 RESID 60 (H): H 7.916 7.916 7.925 -0.009 RESID 61 (W): N 123.142 123.142 122.320 0.822 RESID 61 (W): HA 4.013 4.013 4.216 -0.203 RESID 61 (W): CA 62.607 62.607 61.564 1.043 RESID 61 (W): CB 28.767 28.767 29.339 -0.572 RESID 61 (W): H 8.120 8.120 7.247 0.873 RESID 62 (F): N 120.033 120.033 115.890 4.143 RESID 62 (F): HA 4.195 4.195 4.332 -0.137 RESID 62 (F): CA 63.686 63.686 59.089 4.597 RESID 62 (F): CB 38.673 38.673 37.858 0.815 RESID 62 (F): H 9.446 9.446 7.204 2.242 RESID 63 (R): N 118.582 118.582 122.043 -3.461 RESID 63 (R): HA 4.254 4.254 4.190 0.064 RESID 63 (R): C 181.343 181.343 178.198 3.145 RESID 63 (R): CA 59.341 59.341 58.238 1.103 RESID 63 (R): CB 29.657 29.657 29.537 0.120 RESID 63 (R): H 8.681 8.681 8.417 0.264 RESID 64 (K): N 122.757 122.757 118.962 3.795 RESID 64 (K): HA 4.029 4.029 4.054 -0.025 RESID 64 (K): C 177.573 177.573 177.121 0.452 RESID 64 (K): CA 58.695 58.695 58.186 0.509 RESID 64 (K): CB 31.428 31.428 31.999 -0.571 RESID 64 (K): H 8.676 8.676 7.516 1.160 RESID 65 (N): N 115.716 115.716 115.633 0.083 RESID 65 (N): HA 4.538 4.538 4.635 -0.097 RESID 65 (N): C 173.440 173.440 174.262 -0.822 RESID 65 (N): CA 53.719 53.719 52.112 1.607 RESID 65 (N): CB 39.000 39.000 37.953 1.047 RESID 65 (N): H 7.234 7.234 7.548 -0.314 RESID 66 (G): N 105.195 105.195 106.406 -1.211 RESID 66 (G): CA 45.537 45.537 45.374 0.163 RESID 66 (G): H 7.596 7.596 7.446 0.150 RESID 67 (Y): N 119.719 119.719 118.766 0.953 RESID 67 (Y): HA 4.554 4.554 4.751 -0.197 RESID 67 (Y): CA 57.807 57.807 56.253 1.554 RESID 67 (Y): CB 38.500 38.500 40.845 -2.345 RESID 67 (Y): H 8.237 8.237 7.304 0.933 RESID 68 (R): N 125.606 125.606 123.236 2.370 RESID 68 (R): HA 4.389 4.389 4.517 -0.128 RESID 68 (R): C 174.559 174.559 174.771 -0.212 RESID 68 (R): CA 55.676 55.676 56.088 -0.412 RESID 68 (R): CB 28.482 28.482 29.735 -1.253 RESID 68 (R): H 8.530 8.530 8.767 -0.237 RESID 69 (L): N 122.142 122.142 128.720 -6.578 RESID 69 (L): HA 4.713 4.713 4.787 -0.074 RESID 69 (L): C 175.706 175.706 175.956 -0.250 RESID 69 (L): CA 53.341 53.341 52.967 0.374 RESID 69 (L): CB 44.311 44.311 44.320 -0.009 RESID 69 (L): H 7.407 7.407 8.065 -0.658 RESID 70 (T): N 109.735 109.735 114.499 -4.764 RESID 70 (T): HA 4.722 4.722 4.654 0.068 RESID 70 (T): CA 59.424 59.424 60.028 -0.604 RESID 70 (T): CB 72.076 72.076 71.552 0.524 RESID 70 (T): H 8.152 8.152 9.250 -1.098 RESID 71 (L): N 122.488 122.488 124.019 -1.531 RESID 71 (L): HA 3.876 3.876 4.003 -0.127 RESID 71 (L): C 178.622 178.622 178.615 0.007 RESID 71 (L): CA 58.343 58.343 57.990 0.352 RESID 71 (L): CB 41.866 41.866 40.725 1.141 RESID 71 (L): H 8.820 8.820 8.821 -0.001 RESID 72 (R): N 115.907 115.907 118.314 -2.407 RESID 72 (R): HA 3.779 3.779 4.467 -0.688 RESID 72 (R): C 178.980 178.980 178.218 0.762 RESID 72 (R): CA 59.258 59.258 58.664 0.594 RESID 72 (R): CB 29.615 29.615 30.128 -0.513 RESID 72 (R): H 8.268 8.268 8.431 -0.163 RESID 73 (E): N 117.413 117.413 120.721 -3.308 RESID 73 (E): HA 3.929 3.929 4.204 -0.275 RESID 73 (E): CA 59.103 59.103 59.375 -0.272 RESID 73 (E): CB 29.750 29.750 29.400 0.350 RESID 73 (E): H 7.438 7.438 8.377 -0.939 RESID 74 (L): N 117.442 117.442 117.185 0.257 RESID 74 (L): HA 3.906 3.906 4.242 -0.336 RESID 74 (L): C 179.405 179.405 177.760 1.645 RESID 74 (L): CA 57.395 57.395 55.833 1.562 RESID 74 (L): CB 41.861 41.861 40.513 1.348 RESID 74 (L): H 7.358 7.358 7.486 -0.128 RESID 75 (Y): N 115.237 115.237 117.335 -2.098 RESID 75 (Y): HA 4.036 4.036 4.522 -0.486 RESID 75 (Y): C 176.882 176.882 177.738 -0.856 RESID 75 (Y): CA 60.229 60.229 59.588 0.641 RESID 75 (Y): CB 39.484 39.484 38.941 0.543 RESID 75 (Y): H 8.088 8.088 7.352 0.736 RESID 76 (A): N 118.861 118.861 121.620 -2.759 RESID 76 (A): HA 3.948 3.948 4.249 -0.301 RESID 76 (A): C 178.170 178.170 177.723 0.447 RESID 76 (A): CA 54.270 54.270 53.917 0.353 RESID 76 (A): CB 18.494 18.494 19.632 -1.138 RESID 76 (A): H 7.793 7.793 8.282 -0.489 RESID 77 (A): N 116.989 116.989 119.820 -2.831 RESID 77 (A): C 173.807 173.807 174.362 -0.555 RESID 77 (A): CA 49.652 49.652 49.856 -0.204 RESID 77 (A): CB 19.173 19.173 19.810 -0.637 RESID 77 (A): H 6.639 6.639 7.742 -1.103 RESID 78 (P): HA 5.017 5.017 4.980 0.037 RESID 78 (P): CA 61.518 61.518 62.948 -1.430 RESID 78 (P): CB 26.471 26.471 30.292 -3.821 RESID 79 (T): N 111.926 111.926 112.771 -0.845 RESID 79 (T): HA 4.384 4.384 4.429 -0.045 RESID 79 (T): C 172.978 172.978 174.378 -1.400 RESID 79 (T): CA 58.065 58.065 59.823 -1.758 RESID 79 (T): CB 72.268 72.268 72.321 -0.053 RESID 79 (T): H 7.665 7.665 7.171 0.494 RESID 80 (L): N 123.225 123.225 124.473 -1.248 RESID 80 (L): HA 3.742 3.742 3.848 -0.106 RESID 80 (L): CA 58.162 58.162 57.808 0.354 RESID 80 (L): CB 41.569 41.569 41.334 0.235 RESID 80 (L): H 9.616 9.616 8.738 0.878 RESID 81 (A): N 119.691 119.691 121.377 -1.686 RESID 81 (A): HA 4.145 4.145 3.902 0.243 RESID 81 (A): C 181.058 181.058 178.960 2.098 RESID 81 (A): CA 54.950 54.950 55.119 -0.169 RESID 81 (A): CB 18.381 18.381 18.008 0.373 RESID 81 (A): H 8.820 8.820 7.984 0.836 RESID 82 (A): N 122.226 122.226 120.872 1.354 RESID 82 (A): HA 4.220 4.220 4.713 -0.493 RESID 82 (A): C 181.840 181.840 179.830 2.010 RESID 82 (A): CA 54.843 54.843 54.014 0.829 RESID 82 (A): CB 19.041 19.041 18.788 0.253 RESID 82 (A): H 8.251 8.251 7.375 0.876 RESID 83 (W): N 123.378 123.378 117.505 5.873 RESID 83 (W): HA 4.535 4.535 4.501 0.034 RESID 83 (W): C 178.554 178.554 177.661 0.893 RESID 83 (W): CA 59.569 59.569 58.107 1.462 RESID 83 (W): CB 28.215 28.215 28.371 -0.156 RESID 83 (W): H 9.365 9.365 7.810 1.555 RESID 84 (N): N 118.259 118.259 118.224 0.035 RESID 84 (N): HA 4.617 4.617 4.304 0.313 RESID 84 (N): C 177.349 177.349 177.773 -0.424 RESID 84 (N): CA 57.110 57.110 55.635 1.475 RESID 84 (N): CB 39.230 39.230 38.312 0.918 RESID 84 (N): H 9.144 9.144 8.052 1.092 RESID 85 (Q): N 116.239 116.239 119.841 -3.602 RESID 85 (Q): HA 4.005 4.005 3.915 0.090 RESID 85 (Q): C 179.442 179.442 178.226 1.216 RESID 85 (Q): CA 58.775 58.775 58.884 -0.109 RESID 85 (Q): CB 27.824 27.824 28.610 -0.786 RESID 85 (Q): H 7.498 7.498 7.486 0.012 RESID 86 (L): N 121.605 121.605 117.628 3.977 RESID 86 (L): HA 4.040 4.040 4.021 0.019 RESID 86 (L): C 179.299 179.299 178.773 0.526 RESID 86 (L): CA 57.983 57.983 57.230 0.753 RESID 86 (L): CB 41.896 41.896 41.518 0.378 RESID 86 (L): H 8.166 8.166 7.362 0.804 RESID 87 (M): N 117.886 117.886 116.592 1.294 RESID 87 (M): HA 3.750 3.750 3.194 0.556 RESID 87 (M): C 177.891 177.891 177.492 0.399 RESID 87 (M): CA 59.509 59.509 58.346 1.163 RESID 87 (M): CB 34.881 34.881 32.862 2.019 RESID 87 (M): H 8.212 8.212 7.535 0.677 RESID 88 (L): N 117.541 117.541 113.832 3.709 RESID 88 (L): HA 4.059 4.059 4.399 -0.340 RESID 88 (L): C 179.033 179.033 178.325 0.708 RESID 88 (L): CA 57.182 57.182 56.750 0.432 RESID 88 (L): CB 42.400 42.400 41.341 1.059 RESID 88 (L): H 7.893 7.893 7.480 0.413 RESID 89 (S): N 113.194 113.194 113.978 -0.784 RESID 89 (S): HA 4.036 4.036 4.409 -0.373 RESID 89 (S): C 174.880 174.880 175.007 -0.127 RESID 89 (S): CA 59.957 59.957 58.554 1.403 RESID 89 (S): CB 63.956 63.956 64.284 -0.327 RESID 89 (S): H 7.951 7.951 8.174 -0.223 RESID 90 (R): N 121.967 121.967 117.003 4.964 RESID 90 (R): HA 4.705 4.705 4.258 0.447 RESID 90 (R): C 175.626 175.626 175.078 0.548 RESID 90 (R): CA 53.937 53.937 57.178 -3.241 RESID 90 (R): CB 29.589 29.589 28.316 1.273 RESID 90 (R): H 7.913 7.913 7.753 0.160 RESID 91 (S): N 117.139 117.139 113.364 3.775 RESID 91 (S): C 173.346 173.346 173.396 -0.050 RESID 91 (S): CA 57.077 57.077 59.204 -2.127 RESID 91 (S): CB 63.455 63.455 62.734 0.721 RESID 91 (S): H 7.731 7.731 7.910 -0.179 RESID 92 (P): HA 4.423 4.423 4.641 -0.218 RESID 92 (P): CA 63.392 63.392 62.899 0.493 RESID 92 (P): CB 31.895 31.895 32.000 -0.105 N HA C CA CB H RESID 16 (R): -0.053 -0.199 ----- 1.478 0.586 -0.377 RESID 17 (H): -1.671 0.222 ----- 0.071 0.952 -0.322 RESID 18 (A): 1.195 0.123 2.008 0.155 0.331 0.988 RESID 19 (A): 3.814 -0.121 ----- 1.449 -1.070 0.543 RESID 20 (D): -1.957 0.271 ----- 0.083 -0.826 0.252 RESID 21 (Y): 0.313 -0.122 -1.221 0.407 0.174 0.894 RESID 22 (Q): 0.890 -0.070 -0.170 -0.066 -0.540 0.349 RESID 23 (Q): -1.624 -0.116 -1.018 0.452 0.816 0.332 RESID 24 (L): 0.982 0.048 ----- 0.066 -0.211 -0.743 RESID 25 (R): -1.040 -0.240 -0.704 0.792 0.239 -0.022 RESID 26 (E): -3.142 -0.133 ----- 0.025 -0.093 -0.149 RESID 27 (R): 2.206 -0.068 0.177 0.984 -0.159 0.652 RESID 28 (L): 0.815 -0.194 -0.145 0.750 0.814 0.934 RESID 29 (I): -2.016 -0.247 -0.067 1.393 0.474 0.077 RESID 30 (Q): -0.943 0.166 1.389 -0.316 0.225 -0.475 RESID 31 (E): 2.408 -0.229 0.124 1.656 0.410 1.106 RESID 32 (L): -2.591 0.086 -1.235 -1.714 -0.939 -0.177 RESID 33 (N): 1.267 0.063 0.176 -0.060 -0.562 -0.114 RESID 34 (L): 2.914 -0.096 1.159 -0.294 0.210 0.078 RESID 35 (T): -1.129 0.097 ----- 0.120 -0.328 -0.056 RESID 36 (P): ----- -0.164 ----- 0.730 0.053 ----- RESID 37 (Q): -1.330 -0.170 ----- 1.540 -0.812 0.070 RESID 38 (Q): -1.992 -0.262 0.682 0.763 2.104 -0.307 RESID 39 (L): 4.368 -0.298 ----- 1.321 -2.161 -0.086 RESID 40 (H): 5.190 -0.189 ----- -0.100 2.866 -0.447 RESID 42 (E): -5.069 0.220 ----- -1.712 0.169 0.043 RESID 43 (S): 1.858 -0.290 ----- 2.602 -1.778 -0.241 RESID 44 (N): 3.627 -0.597 -0.275 0.740 -0.416 0.318 RESID 45 (L): 1.771 -0.480 ----- -0.038 0.277 0.305 RESID 46 (I): 2.604 0.147 3.472 2.716 0.169 -1.277 RESID 47 (Q): 3.871 -0.401 2.133 1.608 -1.401 0.403 RESID 48 (A): -3.701 -0.374 -0.225 2.277 -1.796 0.077 RESID 49 (G): -4.028 ----- 1.047 -0.437 ----- -0.879 RESID 50 (L): -3.218 -0.592 -1.846 1.538 -3.654 0.867 RESID 54 (R): -0.842 0.435 1.682 1.006 0.326 -0.495 RESID 55 (L): 1.557 0.327 ----- 0.900 0.285 1.597 RESID 56 (M): 1.415 0.161 ----- 0.707 -0.032 0.059 RESID 57 (R): -0.649 0.263 ----- 0.195 -0.166 0.031 RESID 58 (W): 2.433 0.485 ----- 2.356 -1.026 0.838 RESID 59 (L): 2.580 0.434 ----- 0.608 -0.072 0.163 RESID 60 (H): 0.251 0.090 ----- 0.172 -0.004 -0.009 RESID 61 (W): 0.822 -0.203 ----- 1.043 -0.572 0.873 RESID 62 (F): 4.143 -0.137 ----- 4.597 0.815 2.242 RESID 63 (R): -3.461 0.064 3.145 1.103 0.120 0.264 RESID 64 (K): 3.795 -0.025 0.452 0.509 -0.571 1.160 RESID 65 (N): 0.083 -0.097 -0.822 1.607 1.047 -0.314 RESID 66 (G): -1.211 ----- ----- 0.163 ----- 0.150 RESID 67 (Y): 0.953 -0.197 ----- 1.554 -2.345 0.933 RESID 68 (R): 2.370 -0.128 -0.212 -0.412 -1.253 -0.237 RESID 69 (L): -6.578 -0.074 -0.250 0.374 -0.009 -0.658 RESID 70 (T): -4.764 0.068 ----- -0.604 0.524 -1.098 RESID 71 (L): -1.531 -0.127 0.007 0.352 1.141 -0.001 RESID 72 (R): -2.407 -0.688 0.762 0.594 -0.513 -0.163 RESID 73 (E): -3.308 -0.275 ----- -0.272 0.350 -0.939 RESID 74 (L): 0.257 -0.336 1.645 1.562 1.348 -0.128 RESID 75 (Y): -2.098 -0.486 -0.856 0.641 0.543 0.736 RESID 76 (A): -2.759 -0.301 0.447 0.353 -1.138 -0.489 RESID 77 (A): -2.831 ----- -0.555 -0.204 -0.637 -1.103 RESID 78 (P): ----- 0.037 ----- -1.430 -3.821 ----- RESID 79 (T): -0.845 -0.045 -1.400 -1.758 -0.053 0.494 RESID 80 (L): -1.248 -0.106 ----- 0.354 0.235 0.878 RESID 81 (A): -1.686 0.243 2.098 -0.169 0.373 0.836 RESID 82 (A): 1.354 -0.493 2.010 0.829 0.253 0.876 RESID 83 (W): 5.873 0.034 0.893 1.462 -0.156 1.555 RESID 84 (N): 0.035 0.313 -0.424 1.475 0.918 1.092 RESID 85 (Q): -3.602 0.090 1.216 -0.109 -0.786 0.012 RESID 86 (L): 3.977 0.019 0.526 0.753 0.378 0.804 RESID 87 (M): 1.294 0.556 0.399 1.163 2.019 0.677 RESID 88 (L): 3.709 -0.340 0.708 0.432 1.059 0.413 RESID 89 (S): -0.784 -0.373 -0.127 1.403 -0.327 -0.223 RESID 90 (R): 4.964 0.447 0.548 -3.241 1.273 0.160 RESID 91 (S): 3.775 ----- -0.050 -2.127 0.721 -0.179 RESID 92 (P): ----- -0.218 ----- 0.493 -0.105 ----- DATA CS_STAT_INFO N RMS: 2.738 ppm Count: 71 Average Difference: -0.135 +/- 2.754 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 74 Average Difference: 0.053 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.212 ppm Count: 45 Average Difference: -0.377 +/- 1.165 ppm DATA CS_STAT_INFO CA RMS: 1.269 ppm Count: 74 Average Difference: -0.541 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 1.108 ppm Count: 72 Average Difference: 0.095 +/- 1.112 ppm DATA CS_STAT_INFO HN RMS: 0.689 ppm Count: 71 Average Difference: -0.189 +/- 0.667 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.829 119.829 121.644 -1.815 RESID 15 (N): HA 4.728 4.728 4.865 -0.137 RESID 15 (N): C 175.877 175.877 175.344 0.533 RESID 15 (N): CA 53.570 53.570 53.710 -0.140 RESID 15 (N): CB 38.660 38.660 39.549 -0.889 RESID 15 (N): H 8.415 8.415 8.481 -0.066 RESID 16 (R): N 122.040 122.040 122.937 -0.897 RESID 16 (R): HA 4.218 4.218 4.438 -0.220 RESID 16 (R): CA 57.723 57.723 56.840 0.883 RESID 16 (R): CB 30.262 30.262 30.406 -0.144 RESID 16 (R): H 8.338 8.338 8.855 -0.517 RESID 17 (H): N 118.569 118.569 119.966 -1.397 RESID 17 (H): HA 4.575 4.575 4.525 0.050 RESID 17 (H): CA 58.376 58.376 57.895 0.481 RESID 17 (H): CB 30.352 30.352 29.883 0.469 RESID 17 (H): H 8.390 8.390 8.038 0.352 RESID 18 (A): N 122.055 122.055 122.469 -0.414 RESID 18 (A): HA 4.188 4.188 4.377 -0.189 RESID 18 (A): C 179.956 179.956 178.650 1.306 RESID 18 (A): CA 54.286 54.286 54.275 0.011 RESID 18 (A): CB 18.815 18.815 18.404 0.411 RESID 18 (A): H 8.427 8.427 8.011 0.416 RESID 19 (A): N 122.616 122.616 120.942 1.674 RESID 19 (A): HA 4.276 4.276 4.330 -0.054 RESID 19 (A): CA 55.050 55.050 53.906 1.144 RESID 19 (A): CB 18.336 18.336 18.709 -0.373 RESID 19 (A): H 8.397 8.397 7.728 0.669 RESID 20 (D): N 118.761 118.761 119.622 -0.861 RESID 20 (D): HA 4.832 4.832 4.624 0.208 RESID 20 (D): CA 56.649 56.649 56.197 0.452 RESID 20 (D): CB 40.145 40.145 40.779 -0.633 RESID 20 (D): H 8.305 8.305 8.307 -0.002 RESID 21 (Y): N 120.921 120.921 120.053 0.868 RESID 21 (Y): HA 4.055 4.055 4.350 -0.295 RESID 21 (Y): C 176.215 176.215 177.594 -1.379 RESID 21 (Y): CA 61.890 61.890 61.680 0.210 RESID 21 (Y): CB 38.556 38.556 38.566 -0.011 RESID 21 (Y): H 8.662 8.662 7.673 0.989 RESID 22 (Q): N 117.709 117.709 117.449 0.260 RESID 22 (Q): HA 3.830 3.830 4.037 -0.207 RESID 22 (Q): C 178.263 178.263 178.626 -0.363 RESID 22 (Q): CA 59.121 59.121 59.252 -0.131 RESID 22 (Q): CB 27.518 27.518 28.434 -0.916 RESID 22 (Q): H 8.230 8.230 7.948 0.282 RESID 23 (Q): N 118.536 118.536 119.376 -0.840 RESID 23 (Q): HA 4.098 4.098 4.475 -0.377 RESID 23 (Q): C 177.480 177.480 178.658 -1.178 RESID 23 (Q): CA 59.071 59.071 58.431 0.640 RESID 23 (Q): CB 28.888 28.888 29.126 -0.238 RESID 23 (Q): H 7.998 7.998 7.836 0.162 RESID 24 (L): N 121.913 121.913 121.581 0.332 RESID 24 (L): HA 3.439 3.439 3.285 0.154 RESID 24 (L): CA 58.095 58.095 57.708 0.387 RESID 24 (L): CB 41.718 41.718 41.567 0.151 RESID 24 (L): H 8.015 8.015 8.211 -0.196 RESID 25 (R): N 116.667 116.667 117.571 -0.904 RESID 25 (R): HA 3.397 3.397 3.869 -0.472 RESID 25 (R): C 177.480 177.480 179.060 -1.580 RESID 25 (R): CA 60.240 60.240 58.825 1.415 RESID 25 (R): CB 29.861 29.861 29.401 0.461 RESID 25 (R): H 7.973 7.973 8.252 -0.279 RESID 26 (E): N 115.926 115.926 119.180 -3.254 RESID 26 (E): HA 3.830 3.830 3.943 -0.113 RESID 26 (E): CA 59.525 59.525 59.379 0.146 RESID 26 (E): CB 29.410 29.410 29.466 -0.056 RESID 26 (E): H 8.145 8.145 7.483 0.662 RESID 27 (R): N 118.785 118.785 118.535 0.250 RESID 27 (R): HA 4.141 4.141 4.263 -0.122 RESID 27 (R): C 179.270 179.270 179.056 0.214 RESID 27 (R): CA 59.030 59.030 58.027 1.003 RESID 27 (R): CB 30.091 30.091 29.492 0.599 RESID 27 (R): H 8.265 8.265 8.392 -0.127 RESID 28 (L): N 122.113 122.113 120.062 2.051 RESID 28 (L): HA 4.101 4.101 4.134 -0.033 RESID 28 (L): C 178.766 178.766 179.086 -0.320 RESID 28 (L): CA 58.589 58.589 57.761 0.828 RESID 28 (L): CB 42.536 42.536 41.415 1.121 RESID 28 (L): H 8.384 8.384 7.818 0.566 RESID 29 (I): N 117.570 117.570 118.315 -0.745 RESID 29 (I): HA 3.340 3.340 3.671 -0.331 RESID 29 (I): C 177.984 177.984 178.158 -0.174 RESID 29 (I): CA 66.197 66.197 64.324 1.873 RESID 29 (I): CB 37.796 37.796 37.195 0.601 RESID 29 (I): H 7.905 7.905 7.471 0.434 RESID 30 (Q): N 116.386 116.386 118.454 -2.068 RESID 30 (Q): HA 4.161 4.161 4.086 0.075 RESID 30 (Q): C 179.376 179.376 177.723 1.653 RESID 30 (Q): CA 58.432 58.432 58.509 -0.077 RESID 30 (Q): CB 28.722 28.722 28.564 0.158 RESID 30 (Q): H 7.282 7.282 7.766 -0.484 RESID 31 (E): N 120.289 120.289 118.416 1.873 RESID 31 (E): HA 4.030 4.030 4.255 -0.225 RESID 31 (E): C 178.395 178.395 178.511 -0.116 RESID 31 (E): CA 59.393 59.393 58.290 1.103 RESID 31 (E): CB 30.477 30.477 30.383 0.094 RESID 31 (E): H 8.811 8.811 7.880 0.931 RESID 32 (L): N 115.140 115.140 116.992 -1.852 RESID 32 (L): HA 4.382 4.382 4.266 0.116 RESID 32 (L): C 176.138 176.138 176.895 -0.757 RESID 32 (L): CA 54.115 54.115 55.259 -1.144 RESID 32 (L): CB 41.350 41.350 42.456 -1.106 RESID 32 (L): H 8.104 8.104 8.225 -0.121 RESID 33 (N): N 116.740 116.740 118.188 -1.448 RESID 33 (N): HA 4.451 4.451 4.518 -0.067 RESID 33 (N): C 174.288 174.288 174.042 0.246 RESID 33 (N): CA 53.952 53.952 54.026 -0.074 RESID 33 (N): CB 36.926 36.926 37.337 -0.411 RESID 33 (N): H 7.790 7.790 7.877 -0.087 RESID 34 (L): N 117.167 117.167 117.799 -0.632 RESID 34 (L): HA 4.807 4.807 4.825 -0.018 RESID 34 (L): C 176.540 176.540 174.625 1.915 RESID 34 (L): CA 53.113 53.113 53.595 -0.482 RESID 34 (L): CB 44.723 44.723 44.455 0.268 RESID 34 (L): H 7.743 7.743 7.667 0.076 RESID 35 (T): N 110.801 110.801 108.350 2.451 RESID 35 (T): HA 4.806 4.806 4.785 0.021 RESID 35 (T): CA 59.532 59.532 58.809 0.723 RESID 35 (T): CB 68.634 68.634 69.183 -0.548 RESID 35 (T): H 7.991 7.991 8.082 -0.090 RESID 36 (P): HA 4.077 4.077 4.226 -0.149 RESID 36 (P): CA 65.653 65.653 65.224 0.429 RESID 36 (P): CB 31.762 31.762 31.811 -0.050 RESID 37 (Q): N 112.861 112.861 115.104 -2.243 RESID 37 (Q): HA 4.097 4.097 4.334 -0.237 RESID 37 (Q): CA 57.896 57.896 56.563 1.333 RESID 37 (Q): CB 27.971 27.971 28.616 -0.645 RESID 37 (Q): H 7.998 7.998 8.334 -0.336 RESID 38 (Q): N 116.463 116.463 118.859 -2.396 RESID 38 (Q): HA 4.184 4.184 4.373 -0.189 RESID 38 (Q): C 175.595 175.595 175.291 0.304 RESID 38 (Q): CA 56.420 56.420 54.847 1.573 RESID 38 (Q): CB 31.149 31.149 28.728 2.421 RESID 38 (Q): H 7.654 7.654 8.042 -0.388 RESID 39 (L): N 120.715 120.715 115.156 5.559 RESID 39 (L): HA 4.379 4.379 4.636 -0.257 RESID 39 (L): CA 53.979 53.979 53.030 0.949 RESID 39 (L): CB 41.823 41.823 43.029 -1.206 RESID 39 (L): H 7.268 7.268 7.170 0.098 RESID 40 (H): N 124.732 124.732 120.925 3.807 RESID 40 (H): HA 4.830 4.830 4.463 0.367 RESID 40 (H): CA 54.768 54.768 55.906 -1.138 RESID 40 (H): CB 31.330 31.330 28.525 2.805 RESID 40 (H): H 8.170 8.170 8.526 -0.356 RESID 42 (E): N 113.740 113.740 115.767 -2.027 RESID 42 (E): HA 4.543 4.543 4.313 0.230 RESID 42 (E): CA 55.317 55.317 55.972 -0.655 RESID 42 (E): CB 29.196 29.196 29.422 -0.226 RESID 42 (E): H 8.805 8.805 8.538 0.267 RESID 43 (S): N 118.020 118.020 117.191 0.829 RESID 43 (S): HA 4.088 4.088 4.387 -0.299 RESID 43 (S): CA 60.206 60.206 58.560 1.646 RESID 43 (S): CB 62.807 62.807 64.133 -1.326 RESID 43 (S): H 7.472 7.472 7.712 -0.240 RESID 44 (N): N 123.274 123.274 120.292 2.982 RESID 44 (N): HA 4.394 4.394 4.813 -0.419 RESID 44 (N): C 176.885 176.885 177.383 -0.498 RESID 44 (N): CA 54.003 54.003 53.704 0.299 RESID 44 (N): CB 38.449 38.449 38.895 -0.446 RESID 44 (N): H 8.800 8.800 8.558 0.242 RESID 45 (L): N 128.761 128.761 127.394 1.367 RESID 45 (L): HA 3.745 3.745 4.221 -0.476 RESID 45 (L): CA 57.144 57.144 56.769 0.375 RESID 45 (L): CB 42.295 42.295 41.947 0.348 RESID 45 (L): H 9.382 9.382 9.028 0.354 RESID 46 (I): N 119.381 119.381 117.787 1.594 RESID 46 (I): HA 4.263 4.263 4.020 0.243 RESID 46 (I): C 180.905 180.905 177.415 3.490 RESID 46 (I): CA 63.686 63.686 61.792 1.894 RESID 46 (I): CB 36.706 36.706 36.470 0.236 RESID 46 (I): H 7.672 7.672 9.008 -1.336 RESID 47 (Q): N 121.800 121.800 117.714 4.086 RESID 47 (Q): HA 4.003 4.003 4.363 -0.360 RESID 47 (Q): C 177.706 177.706 175.615 2.091 RESID 47 (Q): CA 58.241 58.241 56.605 1.636 RESID 47 (Q): CB 28.030 28.030 29.113 -1.083 RESID 47 (Q): H 8.157 8.157 7.701 0.456 RESID 48 (A): N 117.705 117.705 120.993 -3.288 RESID 48 (A): HA 4.267 4.267 4.534 -0.267 RESID 48 (A): C 176.646 176.646 176.554 0.092 RESID 48 (A): CA 52.724 52.724 50.281 2.443 RESID 48 (A): CB 18.615 18.615 20.743 -2.128 RESID 48 (A): H 7.441 7.441 7.388 0.053 RESID 49 (G): N 102.970 102.970 107.388 -4.418 RESID 49 (G): C 174.493 174.493 173.962 0.531 RESID 49 (G): CA 44.972 44.972 44.794 0.178 RESID 49 (G): H 7.459 7.459 8.521 -1.062 RESID 50 (L): N 123.062 123.062 120.229 2.833 RESID 50 (L): HA 4.251 4.251 4.863 -0.612 RESID 50 (L): C 173.497 173.497 174.367 -0.870 RESID 50 (L): CA 56.214 56.214 53.620 2.594 RESID 50 (L): CB 41.778 41.778 44.109 -2.331 RESID 50 (L): H 8.543 8.543 7.651 0.892 RESID 54 (R): N 121.206 121.206 121.677 -0.471 RESID 54 (R): HA 4.091 4.091 3.758 0.333 RESID 54 (R): C 179.604 179.604 177.600 2.004 RESID 54 (R): CA 59.590 59.590 58.451 1.139 RESID 54 (R): CB 30.619 30.619 30.236 0.383 RESID 54 (R): H 8.456 8.456 8.265 0.191 RESID 55 (L): N 121.118 121.118 119.877 1.241 RESID 55 (L): HA 4.390 4.390 4.352 0.038 RESID 55 (L): CA 59.006 59.006 58.059 0.947 RESID 55 (L): CB 41.668 41.668 41.637 0.031 RESID 55 (L): H 9.057 9.057 8.128 0.929 RESID 56 (M): N 118.071 118.071 116.094 1.977 RESID 56 (M): HA 4.282 4.282 4.162 0.120 RESID 56 (M): CA 58.015 58.015 56.217 1.798 RESID 56 (M): CB 31.403 31.403 31.937 -0.534 RESID 56 (M): H 7.954 7.954 7.908 0.046 RESID 57 (R): N 119.697 119.697 120.168 -0.471 RESID 57 (R): HA 4.098 4.098 3.762 0.336 RESID 57 (R): CA 59.793 59.793 59.685 0.108 RESID 57 (R): CB 29.477 29.477 29.637 -0.160 RESID 57 (R): H 7.616 7.616 7.407 0.209 RESID 58 (W): N 121.853 121.853 119.578 2.275 RESID 58 (W): HA 4.469 4.469 3.961 0.508 RESID 58 (W): CA 61.003 61.003 58.656 2.347 RESID 58 (W): CB 28.280 28.280 29.060 -0.780 RESID 58 (W): H 8.228 8.228 7.014 1.214 RESID 59 (L): N 121.724 121.724 117.504 4.220 RESID 59 (L): HA 4.263 4.263 3.851 0.412 RESID 59 (L): CA 58.987 58.987 58.107 0.880 RESID 59 (L): CB 40.871 40.871 40.842 0.029 RESID 59 (L): H 8.654 8.654 7.434 1.220 RESID 60 (H): N 117.030 117.030 117.730 -0.700 RESID 60 (H): HA 4.377 4.377 4.307 0.070 RESID 60 (H): CA 59.804 59.804 59.460 0.344 RESID 60 (H): CB 29.929 29.929 30.250 -0.321 RESID 60 (H): H 7.916 7.916 7.248 0.668 RESID 61 (W): N 123.142 123.142 121.733 1.409 RESID 61 (W): HA 4.013 4.013 4.224 -0.211 RESID 61 (W): CA 62.607 62.607 61.516 1.091 RESID 61 (W): CB 28.767 28.767 29.730 -0.963 RESID 61 (W): H 8.120 8.120 8.004 0.116 RESID 62 (F): N 120.033 120.033 114.419 5.614 RESID 62 (F): HA 4.195 4.195 4.575 -0.380 RESID 62 (F): CA 63.686 63.686 58.848 4.838 RESID 62 (F): CB 38.673 38.673 37.604 1.069 RESID 62 (F): H 9.446 9.446 7.696 1.750 RESID 63 (R): N 118.582 118.582 121.546 -2.964 RESID 63 (R): HA 4.254 4.254 4.100 0.154 RESID 63 (R): C 181.343 181.343 178.288 3.055 RESID 63 (R): CA 59.341 59.341 58.589 0.752 RESID 63 (R): CB 29.657 29.657 29.317 0.340 RESID 63 (R): H 8.681 8.681 7.963 0.718 RESID 64 (K): N 122.757 122.757 119.352 3.405 RESID 64 (K): HA 4.029 4.029 3.877 0.152 RESID 64 (K): C 177.573 177.573 177.494 0.079 RESID 64 (K): CA 58.695 58.695 58.739 -0.044 RESID 64 (K): CB 31.428 31.428 31.888 -0.460 RESID 64 (K): H 8.676 8.676 7.544 1.132 RESID 65 (N): N 115.716 115.716 113.962 1.754 RESID 65 (N): HA 4.538 4.538 3.997 0.541 RESID 65 (N): C 173.440 173.440 174.579 -1.139 RESID 65 (N): CA 53.719 53.719 51.956 1.763 RESID 65 (N): CB 39.000 39.000 38.104 0.896 RESID 65 (N): H 7.234 7.234 7.616 -0.382 RESID 66 (G): N 105.195 105.195 106.532 -1.337 RESID 66 (G): CA 45.537 45.537 45.315 0.222 RESID 66 (G): H 7.596 7.596 7.683 -0.087 RESID 67 (Y): N 119.719 119.719 118.748 0.971 RESID 67 (Y): HA 4.554 4.554 4.490 0.064 RESID 67 (Y): CA 57.807 57.807 58.540 -0.733 RESID 67 (Y): CB 38.500 38.500 39.600 -1.100 RESID 67 (Y): H 8.237 8.237 7.235 1.002 RESID 68 (R): N 125.606 125.606 123.222 2.384 RESID 68 (R): HA 4.389 4.389 4.641 -0.252 RESID 68 (R): C 174.559 174.559 175.461 -0.902 RESID 68 (R): CA 55.676 55.676 55.721 -0.045 RESID 68 (R): CB 28.482 28.482 29.559 -1.077 RESID 68 (R): H 8.530 8.530 8.998 -0.468 RESID 69 (L): N 122.142 122.142 124.107 -1.965 RESID 69 (L): HA 4.713 4.713 4.735 -0.022 RESID 69 (L): C 175.706 175.706 176.404 -0.698 RESID 69 (L): CA 53.341 53.341 53.544 -0.203 RESID 69 (L): CB 44.311 44.311 45.897 -1.586 RESID 69 (L): H 7.407 7.407 8.129 -0.722 RESID 70 (T): N 109.735 109.735 114.385 -4.650 RESID 70 (T): HA 4.722 4.722 4.545 0.177 RESID 70 (T): CA 59.424 59.424 59.882 -0.458 RESID 70 (T): CB 72.076 72.076 70.673 1.403 RESID 70 (T): H 8.152 8.152 8.449 -0.297 RESID 71 (L): N 122.488 122.488 122.533 -0.045 RESID 71 (L): HA 3.876 3.876 4.093 -0.217 RESID 71 (L): C 178.622 178.622 178.661 -0.039 RESID 71 (L): CA 58.343 58.343 57.244 1.099 RESID 71 (L): CB 41.866 41.866 40.590 1.276 RESID 71 (L): H 8.820 8.820 8.750 0.070 RESID 72 (R): N 115.907 115.907 119.993 -4.086 RESID 72 (R): HA 3.779 3.779 4.243 -0.464 RESID 72 (R): C 178.980 178.980 178.577 0.403 RESID 72 (R): CA 59.258 59.258 59.157 0.101 RESID 72 (R): CB 29.615 29.615 29.575 0.040 RESID 72 (R): H 8.268 8.268 8.632 -0.364 RESID 73 (E): N 117.413 117.413 118.720 -1.307 RESID 73 (E): HA 3.929 3.929 4.205 -0.276 RESID 73 (E): CA 59.103 59.103 58.974 0.129 RESID 73 (E): CB 29.750 29.750 28.981 0.769 RESID 73 (E): H 7.438 7.438 7.838 -0.400 RESID 74 (L): N 117.442 117.442 118.380 -0.938 RESID 74 (L): HA 3.906 3.906 4.284 -0.378 RESID 74 (L): C 179.405 179.405 179.360 0.045 RESID 74 (L): CA 57.395 57.395 55.805 1.590 RESID 74 (L): CB 41.861 41.861 40.461 1.401 RESID 74 (L): H 7.358 7.358 7.528 -0.170 RESID 75 (Y): N 115.237 115.237 118.412 -3.175 RESID 75 (Y): HA 4.036 4.036 4.408 -0.372 RESID 75 (Y): C 176.882 176.882 177.784 -0.902 RESID 75 (Y): CA 60.229 60.229 60.487 -0.258 RESID 75 (Y): CB 39.484 39.484 38.506 0.978 RESID 75 (Y): H 8.088 8.088 7.515 0.573 RESID 76 (A): N 118.861 118.861 120.761 -1.900 RESID 76 (A): HA 3.948 3.948 4.263 -0.315 RESID 76 (A): C 178.170 178.170 177.663 0.507 RESID 76 (A): CA 54.270 54.270 53.776 0.494 RESID 76 (A): CB 18.494 18.494 19.755 -1.261 RESID 76 (A): H 7.793 7.793 8.240 -0.447 RESID 77 (A): N 116.989 116.989 119.897 -2.908 RESID 77 (A): C 173.807 173.807 174.496 -0.689 RESID 77 (A): CA 49.652 49.652 49.740 -0.088 RESID 77 (A): CB 19.173 19.173 19.769 -0.596 RESID 77 (A): H 6.639 6.639 7.831 -1.192 RESID 78 (P): HA 5.017 5.017 5.033 -0.016 RESID 78 (P): CA 61.518 61.518 62.921 -1.403 RESID 78 (P): CB 26.471 26.471 30.397 -3.926 RESID 79 (T): N 111.926 111.926 112.407 -0.481 RESID 79 (T): HA 4.384 4.384 4.377 0.007 RESID 79 (T): C 172.978 172.978 174.412 -1.434 RESID 79 (T): CA 58.065 58.065 60.053 -1.988 RESID 79 (T): CB 72.268 72.268 72.336 -0.068 RESID 79 (T): H 7.665 7.665 7.171 0.494 RESID 80 (L): N 123.225 123.225 123.899 -0.674 RESID 80 (L): HA 3.742 3.742 4.281 -0.539 RESID 80 (L): CA 58.162 58.162 57.485 0.677 RESID 80 (L): CB 41.569 41.569 41.428 0.141 RESID 80 (L): H 9.616 9.616 8.615 1.001 RESID 81 (A): N 119.691 119.691 121.985 -2.294 RESID 81 (A): HA 4.145 4.145 3.888 0.257 RESID 81 (A): C 181.058 181.058 179.154 1.904 RESID 81 (A): CA 54.950 54.950 55.181 -0.231 RESID 81 (A): CB 18.381 18.381 17.877 0.504 RESID 81 (A): H 8.820 8.820 7.577 1.243 RESID 82 (A): N 122.226 122.226 120.856 1.370 RESID 82 (A): HA 4.220 4.220 4.256 -0.036 RESID 82 (A): C 181.840 181.840 179.603 2.237 RESID 82 (A): CA 54.843 54.843 54.162 0.681 RESID 82 (A): CB 19.041 19.041 18.891 0.150 RESID 82 (A): H 8.251 8.251 7.528 0.723 RESID 83 (W): N 123.378 123.378 119.338 4.040 RESID 83 (W): HA 4.535 4.535 4.315 0.220 RESID 83 (W): C 178.554 178.554 178.509 0.045 RESID 83 (W): CA 59.569 59.569 58.705 0.864 RESID 83 (W): CB 28.215 28.215 28.143 0.072 RESID 83 (W): H 9.365 9.365 8.622 0.743 RESID 84 (N): N 118.259 118.259 118.020 0.239 RESID 84 (N): HA 4.617 4.617 4.358 0.259 RESID 84 (N): C 177.349 177.349 177.100 0.249 RESID 84 (N): CA 57.110 57.110 56.900 0.210 RESID 84 (N): CB 39.230 39.230 38.172 1.058 RESID 84 (N): H 9.144 9.144 8.130 1.014 RESID 85 (Q): N 116.239 116.239 119.899 -3.660 RESID 85 (Q): HA 4.005 4.005 4.040 -0.035 RESID 85 (Q): C 179.442 179.442 178.162 1.280 RESID 85 (Q): CA 58.775 58.775 58.757 0.018 RESID 85 (Q): CB 27.824 27.824 28.533 -0.709 RESID 85 (Q): H 7.498 7.498 7.483 0.015 RESID 86 (L): N 121.605 121.605 119.124 2.481 RESID 86 (L): HA 4.040 4.040 3.944 0.096 RESID 86 (L): C 179.299 179.299 179.152 0.147 RESID 86 (L): CA 57.983 57.983 57.479 0.504 RESID 86 (L): CB 41.896 41.896 41.647 0.249 RESID 86 (L): H 8.166 8.166 8.381 -0.215 RESID 87 (M): N 117.886 117.886 117.000 0.886 RESID 87 (M): HA 3.750 3.750 3.665 0.085 RESID 87 (M): C 177.891 177.891 178.244 -0.353 RESID 87 (M): CA 59.509 59.509 58.939 0.570 RESID 87 (M): CB 34.881 34.881 32.627 2.254 RESID 87 (M): H 8.212 8.212 7.792 0.420 RESID 88 (L): N 117.541 117.541 114.985 2.556 RESID 88 (L): HA 4.059 4.059 4.608 -0.549 RESID 88 (L): C 179.033 179.033 179.283 -0.250 RESID 88 (L): CA 57.182 57.182 57.886 -0.704 RESID 88 (L): CB 42.400 42.400 41.433 0.967 RESID 88 (L): H 7.893 7.893 7.615 0.278 RESID 89 (S): N 113.194 113.194 116.090 -2.896 RESID 89 (S): HA 4.036 4.036 4.407 -0.371 RESID 89 (S): C 174.880 174.880 175.235 -0.355 RESID 89 (S): CA 59.957 59.957 59.707 0.250 RESID 89 (S): CB 63.956 63.956 63.046 0.910 RESID 89 (S): H 7.951 7.951 8.675 -0.724 RESID 90 (R): N 121.967 121.967 122.842 -0.875 RESID 90 (R): HA 4.705 4.705 4.173 0.532 RESID 90 (R): C 175.626 175.626 175.284 0.342 RESID 90 (R): CA 53.937 53.937 57.012 -3.075 RESID 90 (R): CB 29.589 29.589 28.180 1.409 RESID 90 (R): H 7.913 7.913 8.087 -0.174 RESID 91 (S): N 117.139 117.139 117.837 -0.698 RESID 91 (S): C 173.346 173.346 173.739 -0.393 RESID 91 (S): CA 57.077 57.077 59.242 -2.165 RESID 91 (S): CB 63.455 63.455 62.806 0.649 RESID 91 (S): H 7.731 7.731 8.548 -0.817 RESID 92 (P): HA 4.423 4.423 4.641 -0.218 RESID 92 (P): CA 63.392 63.392 63.839 -0.447 RESID 92 (P): CB 31.895 31.895 32.208 -0.313 N HA C CA CB H RESID 16 (R): -0.897 -0.220 ----- 0.883 -0.144 -0.517 RESID 17 (H): -1.397 0.050 ----- 0.481 0.469 0.352 RESID 18 (A): -0.414 -0.189 1.306 0.011 0.411 0.416 RESID 19 (A): 1.674 -0.054 ----- 1.144 -0.373 0.669 RESID 20 (D): -0.861 0.208 ----- 0.452 -0.633 -0.002 RESID 21 (Y): 0.868 -0.295 -1.379 0.210 -0.011 0.989 RESID 22 (Q): 0.260 -0.207 -0.363 -0.131 -0.916 0.282 RESID 23 (Q): -0.840 -0.377 -1.178 0.640 -0.238 0.162 RESID 24 (L): 0.332 0.154 ----- 0.387 0.151 -0.196 RESID 25 (R): -0.904 -0.472 -1.580 1.415 0.461 -0.279 RESID 26 (E): -3.254 -0.113 ----- 0.146 -0.056 0.662 RESID 27 (R): 0.250 -0.122 0.214 1.003 0.599 -0.127 RESID 28 (L): 2.051 -0.033 -0.320 0.828 1.121 0.566 RESID 29 (I): -0.745 -0.331 -0.174 1.873 0.601 0.434 RESID 30 (Q): -2.068 0.075 1.653 -0.077 0.158 -0.484 RESID 31 (E): 1.873 -0.225 -0.116 1.103 0.094 0.931 RESID 32 (L): -1.852 0.116 -0.757 -1.144 -1.106 -0.121 RESID 33 (N): -1.448 -0.067 0.246 -0.074 -0.411 -0.087 RESID 34 (L): -0.632 -0.018 1.915 -0.482 0.268 0.076 RESID 35 (T): 2.451 0.021 ----- 0.723 -0.548 -0.090 RESID 36 (P): ----- -0.149 ----- 0.429 -0.050 ----- RESID 37 (Q): -2.243 -0.237 ----- 1.333 -0.645 -0.336 RESID 38 (Q): -2.396 -0.189 0.304 1.573 2.421 -0.388 RESID 39 (L): 5.559 -0.257 ----- 0.949 -1.206 0.098 RESID 40 (H): 3.807 0.367 ----- -1.138 2.805 -0.356 RESID 42 (E): -2.027 0.230 ----- -0.655 -0.226 0.267 RESID 43 (S): 0.829 -0.299 ----- 1.646 -1.326 -0.240 RESID 44 (N): 2.982 -0.419 -0.498 0.299 -0.446 0.242 RESID 45 (L): 1.367 -0.476 ----- 0.375 0.348 0.354 RESID 46 (I): 1.594 0.243 3.490 1.894 0.236 -1.336 RESID 47 (Q): 4.086 -0.360 2.091 1.636 -1.083 0.456 RESID 48 (A): -3.288 -0.267 0.092 2.443 -2.128 0.053 RESID 49 (G): -4.418 ----- 0.531 0.178 ----- -1.062 RESID 50 (L): 2.833 -0.612 -0.870 2.594 -2.331 0.892 RESID 54 (R): -0.471 0.333 2.004 1.139 0.383 0.191 RESID 55 (L): 1.241 0.038 ----- 0.947 0.031 0.929 RESID 56 (M): 1.977 0.120 ----- 1.798 -0.534 0.046 RESID 57 (R): -0.471 0.336 ----- 0.108 -0.160 0.209 RESID 58 (W): 2.275 0.508 ----- 2.347 -0.780 1.214 RESID 59 (L): 4.220 0.412 ----- 0.880 0.029 1.220 RESID 60 (H): -0.700 0.070 ----- 0.344 -0.321 0.668 RESID 61 (W): 1.409 -0.211 ----- 1.091 -0.963 0.116 RESID 62 (F): 5.614 -0.380 ----- 4.838 1.069 1.750 RESID 63 (R): -2.964 0.154 3.055 0.752 0.340 0.718 RESID 64 (K): 3.405 0.152 0.079 -0.044 -0.460 1.132 RESID 65 (N): 1.754 0.541 -1.139 1.763 0.896 -0.382 RESID 66 (G): -1.337 ----- ----- 0.222 ----- -0.087 RESID 67 (Y): 0.971 0.064 ----- -0.733 -1.100 1.002 RESID 68 (R): 2.384 -0.252 -0.902 -0.045 -1.077 -0.468 RESID 69 (L): -1.965 -0.022 -0.698 -0.203 -1.586 -0.722 RESID 70 (T): -4.650 0.177 ----- -0.458 1.403 -0.297 RESID 71 (L): -0.045 -0.217 -0.039 1.099 1.276 0.070 RESID 72 (R): -4.086 -0.464 0.403 0.101 0.040 -0.364 RESID 73 (E): -1.307 -0.276 ----- 0.129 0.769 -0.400 RESID 74 (L): -0.938 -0.378 0.045 1.590 1.401 -0.170 RESID 75 (Y): -3.175 -0.372 -0.902 -0.258 0.978 0.573 RESID 76 (A): -1.900 -0.315 0.507 0.494 -1.261 -0.447 RESID 77 (A): -2.908 ----- -0.689 -0.088 -0.596 -1.192 RESID 78 (P): ----- -0.016 ----- -1.403 -3.926 ----- RESID 79 (T): -0.481 0.007 -1.434 -1.988 -0.068 0.494 RESID 80 (L): -0.674 -0.539 ----- 0.677 0.141 1.001 RESID 81 (A): -2.294 0.257 1.904 -0.231 0.504 1.243 RESID 82 (A): 1.370 -0.036 2.237 0.681 0.150 0.723 RESID 83 (W): 4.040 0.220 0.045 0.864 0.072 0.743 RESID 84 (N): 0.239 0.259 0.249 0.210 1.058 1.014 RESID 85 (Q): -3.660 -0.035 1.280 0.018 -0.709 0.015 RESID 86 (L): 2.481 0.096 0.147 0.504 0.249 -0.215 RESID 87 (M): 0.886 0.085 -0.353 0.570 2.254 0.420 RESID 88 (L): 2.556 -0.549 -0.250 -0.704 0.967 0.278 RESID 89 (S): -2.896 -0.371 -0.355 0.250 0.910 -0.724 RESID 90 (R): -0.875 0.532 0.342 -3.075 1.409 -0.174 RESID 91 (S): -0.698 ----- -0.393 -2.165 0.649 -0.817 RESID 92 (P): ----- -0.218 ----- -0.447 -0.313 ----- DATA CS_STAT_INFO N RMS: 2.371 ppm Count: 71 Average Difference: 0.005 +/- 2.388 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 74 Average Difference: 0.055 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 1.190 ppm Count: 45 Average Difference: -0.229 +/- 1.181 ppm DATA CS_STAT_INFO CA RMS: 1.224 ppm Count: 74 Average Difference: -0.465 +/- 1.140 ppm DATA CS_STAT_INFO CB RMS: 1.058 ppm Count: 72 Average Difference: 0.021 +/- 1.065 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 71 Average Difference: -0.162 +/- 0.621 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.829 119.829 120.435 -0.606 RESID 15 (N): HA 4.728 4.728 4.526 0.202 RESID 15 (N): C 175.877 175.877 175.565 0.312 RESID 15 (N): CA 53.570 53.570 53.839 -0.269 RESID 15 (N): CB 38.660 38.660 38.768 -0.108 RESID 15 (N): H 8.415 8.415 8.289 0.126 RESID 16 (R): N 122.040 122.040 123.141 -1.101 RESID 16 (R): HA 4.218 4.218 4.347 -0.129 RESID 16 (R): CA 57.723 57.723 57.364 0.359 RESID 16 (R): CB 30.262 30.262 30.237 0.025 RESID 16 (R): H 8.338 8.338 8.583 -0.245 RESID 17 (H): N 118.569 118.569 117.879 0.690 RESID 17 (H): HA 4.575 4.575 4.542 0.033 RESID 17 (H): CA 58.376 58.376 57.837 0.538 RESID 17 (H): CB 30.352 30.352 29.963 0.389 RESID 17 (H): H 8.390 8.390 8.984 -0.594 RESID 18 (A): N 122.055 122.055 122.032 0.023 RESID 18 (A): HA 4.188 4.188 4.335 -0.147 RESID 18 (A): C 179.956 179.956 177.894 2.062 RESID 18 (A): CA 54.286 54.286 53.964 0.322 RESID 18 (A): CB 18.815 18.815 18.572 0.243 RESID 18 (A): H 8.427 8.427 7.892 0.535 RESID 19 (A): N 122.616 122.616 119.297 3.319 RESID 19 (A): HA 4.276 4.276 4.178 0.098 RESID 19 (A): CA 55.050 55.050 53.920 1.129 RESID 19 (A): CB 18.336 18.336 19.077 -0.741 RESID 19 (A): H 8.397 8.397 7.453 0.944 RESID 20 (D): N 118.761 118.761 119.832 -1.071 RESID 20 (D): HA 4.832 4.832 4.482 0.350 RESID 20 (D): CA 56.649 56.649 57.028 -0.379 RESID 20 (D): CB 40.145 40.145 40.993 -0.848 RESID 20 (D): H 8.305 8.305 7.948 0.357 RESID 21 (Y): N 120.921 120.921 119.969 0.952 RESID 21 (Y): HA 4.055 4.055 4.271 -0.216 RESID 21 (Y): C 176.215 176.215 177.428 -1.213 RESID 21 (Y): CA 61.890 61.890 61.233 0.657 RESID 21 (Y): CB 38.556 38.556 38.289 0.267 RESID 21 (Y): H 8.662 8.662 7.683 0.979 RESID 22 (Q): N 117.709 117.709 117.968 -0.259 RESID 22 (Q): HA 3.830 3.830 3.514 0.316 RESID 22 (Q): C 178.263 178.263 178.136 0.127 RESID 22 (Q): CA 59.121 59.121 58.663 0.458 RESID 22 (Q): CB 27.518 27.518 28.039 -0.521 RESID 22 (Q): H 8.230 8.230 7.706 0.524 RESID 23 (Q): N 118.536 118.536 118.495 0.041 RESID 23 (Q): HA 4.098 4.098 4.154 -0.056 RESID 23 (Q): C 177.480 177.480 178.794 -1.314 RESID 23 (Q): CA 59.071 59.071 57.553 1.518 RESID 23 (Q): CB 28.888 28.888 28.114 0.774 RESID 23 (Q): H 7.998 7.998 7.804 0.194 RESID 24 (L): N 121.913 121.913 122.308 -0.395 RESID 24 (L): HA 3.439 3.439 3.230 0.209 RESID 24 (L): CA 58.095 58.095 58.084 0.011 RESID 24 (L): CB 41.718 41.718 41.920 -0.202 RESID 24 (L): H 8.015 8.015 8.553 -0.538 RESID 25 (R): N 116.667 116.667 116.809 -0.142 RESID 25 (R): HA 3.397 3.397 3.677 -0.280 RESID 25 (R): C 177.480 177.480 178.346 -0.866 RESID 25 (R): CA 60.240 60.240 59.379 0.861 RESID 25 (R): CB 29.861 29.861 29.567 0.294 RESID 25 (R): H 7.973 7.973 7.463 0.510 RESID 26 (E): N 115.926 115.926 119.191 -3.265 RESID 26 (E): HA 3.830 3.830 3.963 -0.133 RESID 26 (E): CA 59.525 59.525 59.282 0.243 RESID 26 (E): CB 29.410 29.410 29.467 -0.057 RESID 26 (E): H 8.145 8.145 7.804 0.341 RESID 27 (R): N 118.785 118.785 117.345 1.440 RESID 27 (R): HA 4.141 4.141 4.312 -0.171 RESID 27 (R): C 179.270 179.270 179.214 0.056 RESID 27 (R): CA 59.030 59.030 58.061 0.969 RESID 27 (R): CB 30.091 30.091 30.206 -0.115 RESID 27 (R): H 8.265 8.265 7.498 0.767 RESID 28 (L): N 122.113 122.113 121.573 0.540 RESID 28 (L): HA 4.101 4.101 4.337 -0.236 RESID 28 (L): C 178.766 178.766 179.060 -0.294 RESID 28 (L): CA 58.589 58.589 58.041 0.548 RESID 28 (L): CB 42.536 42.536 41.792 0.744 RESID 28 (L): H 8.384 8.384 7.552 0.832 RESID 29 (I): N 117.570 117.570 118.798 -1.228 RESID 29 (I): HA 3.340 3.340 3.644 -0.304 RESID 29 (I): C 177.984 177.984 177.841 0.143 RESID 29 (I): CA 66.197 66.197 64.475 1.722 RESID 29 (I): CB 37.796 37.796 37.346 0.451 RESID 29 (I): H 7.905 7.905 7.650 0.255 RESID 30 (Q): N 116.386 116.386 117.315 -0.929 RESID 30 (Q): HA 4.161 4.161 4.102 0.059 RESID 30 (Q): C 179.376 179.376 177.251 2.125 RESID 30 (Q): CA 58.432 58.432 58.443 -0.011 RESID 30 (Q): CB 28.722 28.722 28.533 0.189 RESID 30 (Q): H 7.282 7.282 7.675 -0.393 RESID 31 (E): N 120.289 120.289 117.304 2.985 RESID 31 (E): HA 4.030 4.030 4.259 -0.229 RESID 31 (E): C 178.395 178.395 177.898 0.497 RESID 31 (E): CA 59.393 59.393 57.513 1.880 RESID 31 (E): CB 30.477 30.477 30.324 0.153 RESID 31 (E): H 8.811 8.811 7.779 1.032 RESID 32 (L): N 115.140 115.140 117.840 -2.700 RESID 32 (L): HA 4.382 4.382 4.371 0.011 RESID 32 (L): C 176.138 176.138 177.163 -1.025 RESID 32 (L): CA 54.115 54.115 54.970 -0.855 RESID 32 (L): CB 41.350 41.350 42.538 -1.188 RESID 32 (L): H 8.104 8.104 8.069 0.035 RESID 33 (N): N 116.740 116.740 117.155 -0.415 RESID 33 (N): HA 4.451 4.451 4.393 0.058 RESID 33 (N): C 174.288 174.288 173.738 0.550 RESID 33 (N): CA 53.952 53.952 53.789 0.163 RESID 33 (N): CB 36.926 36.926 37.592 -0.666 RESID 33 (N): H 7.790 7.790 7.892 -0.102 RESID 34 (L): N 117.167 117.167 121.815 -4.648 RESID 34 (L): HA 4.807 4.807 4.835 -0.028 RESID 34 (L): C 176.540 176.540 174.322 2.218 RESID 34 (L): CA 53.113 53.113 53.514 -0.401 RESID 34 (L): CB 44.723 44.723 45.259 -0.536 RESID 34 (L): H 7.743 7.743 8.049 -0.306 RESID 35 (T): N 110.801 110.801 109.901 0.900 RESID 35 (T): HA 4.806 4.806 4.813 -0.007 RESID 35 (T): CA 59.532 59.532 58.629 0.903 RESID 35 (T): CB 68.634 68.634 69.248 -0.614 RESID 35 (T): H 7.991 7.991 8.016 -0.025 RESID 36 (P): HA 4.077 4.077 4.224 -0.147 RESID 36 (P): CA 65.653 65.653 64.847 0.806 RESID 36 (P): CB 31.762 31.762 31.817 -0.055 RESID 37 (Q): N 112.861 112.861 114.813 -1.952 RESID 37 (Q): HA 4.097 4.097 4.306 -0.209 RESID 37 (Q): CA 57.896 57.896 55.837 2.059 RESID 37 (Q): CB 27.971 27.971 28.174 -0.203 RESID 37 (Q): H 7.998 7.998 8.118 -0.120 RESID 38 (Q): N 116.463 116.463 117.876 -1.413 RESID 38 (Q): HA 4.184 4.184 4.451 -0.267 RESID 38 (Q): C 175.595 175.595 175.074 0.521 RESID 38 (Q): CA 56.420 56.420 54.740 1.680 RESID 38 (Q): CB 31.149 31.149 29.688 1.461 RESID 38 (Q): H 7.654 7.654 8.041 -0.387 RESID 39 (L): N 120.715 120.715 116.725 3.990 RESID 39 (L): HA 4.379 4.379 4.539 -0.160 RESID 39 (L): CA 53.979 53.979 53.318 0.661 RESID 39 (L): CB 41.823 41.823 43.567 -1.744 RESID 39 (L): H 7.268 7.268 7.081 0.187 RESID 40 (H): N 124.732 124.732 120.885 3.847 RESID 40 (H): HA 4.830 4.830 4.697 0.133 RESID 40 (H): CA 54.768 54.768 56.514 -1.746 RESID 40 (H): CB 31.330 31.330 28.990 2.340 RESID 40 (H): H 8.170 8.170 8.493 -0.323 RESID 42 (E): N 113.740 113.740 115.949 -2.209 RESID 42 (E): HA 4.543 4.543 4.283 0.260 RESID 42 (E): CA 55.317 55.317 56.545 -1.228 RESID 42 (E): CB 29.196 29.196 29.259 -0.062 RESID 42 (E): H 8.805 8.805 8.657 0.148 RESID 43 (S): N 118.020 118.020 115.197 2.823 RESID 43 (S): HA 4.088 4.088 4.501 -0.413 RESID 43 (S): CA 60.206 60.206 56.790 3.416 RESID 43 (S): CB 62.807 62.807 64.624 -1.817 RESID 43 (S): H 7.472 7.472 7.388 0.084 RESID 44 (N): N 123.274 123.274 120.092 3.182 RESID 44 (N): HA 4.394 4.394 5.010 -0.616 RESID 44 (N): C 176.885 176.885 177.592 -0.707 RESID 44 (N): CA 54.003 54.003 53.740 0.263 RESID 44 (N): CB 38.449 38.449 39.050 -0.601 RESID 44 (N): H 8.800 8.800 8.296 0.504 RESID 45 (L): N 128.761 128.761 124.937 3.824 RESID 45 (L): HA 3.745 3.745 4.074 -0.329 RESID 45 (L): CA 57.144 57.144 57.281 -0.137 RESID 45 (L): CB 42.295 42.295 41.717 0.578 RESID 45 (L): H 9.382 9.382 8.751 0.631 RESID 46 (I): N 119.381 119.381 113.257 6.124 RESID 46 (I): HA 4.263 4.263 4.343 -0.080 RESID 46 (I): C 180.905 180.905 177.440 3.465 RESID 46 (I): CA 63.686 63.686 60.523 3.163 RESID 46 (I): CB 36.706 36.706 36.876 -0.169 RESID 46 (I): H 7.672 7.672 8.070 -0.398 RESID 47 (Q): N 121.800 121.800 116.839 4.961 RESID 47 (Q): HA 4.003 4.003 4.351 -0.348 RESID 47 (Q): C 177.706 177.706 175.279 2.427 RESID 47 (Q): CA 58.241 58.241 56.135 2.106 RESID 47 (Q): CB 28.030 28.030 30.183 -2.153 RESID 47 (Q): H 8.157 8.157 7.644 0.513 RESID 48 (A): N 117.705 117.705 121.709 -4.004 RESID 48 (A): HA 4.267 4.267 4.506 -0.239 RESID 48 (A): C 176.646 176.646 176.833 -0.187 RESID 48 (A): CA 52.724 52.724 51.189 1.535 RESID 48 (A): CB 18.615 18.615 20.999 -2.384 RESID 48 (A): H 7.441 7.441 6.959 0.482 RESID 49 (G): N 102.970 102.970 107.955 -4.985 RESID 49 (G): C 174.493 174.493 173.889 0.604 RESID 49 (G): CA 44.972 44.972 45.492 -0.520 RESID 49 (G): H 7.459 7.459 8.408 -0.949 RESID 50 (L): N 123.062 123.062 126.739 -3.677 RESID 50 (L): HA 4.251 4.251 4.770 -0.519 RESID 50 (L): C 173.497 173.497 174.609 -1.112 RESID 50 (L): CA 56.214 56.214 54.672 1.542 RESID 50 (L): CB 41.778 41.778 45.341 -3.563 RESID 50 (L): H 8.543 8.543 7.788 0.755 RESID 54 (R): N 121.206 121.206 121.385 -0.179 RESID 54 (R): HA 4.091 4.091 3.785 0.306 RESID 54 (R): C 179.604 179.604 177.280 2.324 RESID 54 (R): CA 59.590 59.590 58.620 0.970 RESID 54 (R): CB 30.619 30.619 30.279 0.340 RESID 54 (R): H 8.456 8.456 8.068 0.388 RESID 55 (L): N 121.118 121.118 119.316 1.802 RESID 55 (L): HA 4.390 4.390 4.450 -0.060 RESID 55 (L): CA 59.006 59.006 58.027 0.979 RESID 55 (L): CB 41.668 41.668 41.685 -0.017 RESID 55 (L): H 9.057 9.057 8.060 0.997 RESID 56 (M): N 118.071 118.071 115.952 2.119 RESID 56 (M): HA 4.282 4.282 4.143 0.139 RESID 56 (M): CA 58.015 58.015 56.769 1.246 RESID 56 (M): CB 31.403 31.403 31.718 -0.316 RESID 56 (M): H 7.954 7.954 8.035 -0.081 RESID 57 (R): N 119.697 119.697 119.780 -0.083 RESID 57 (R): HA 4.098 4.098 3.469 0.629 RESID 57 (R): CA 59.793 59.793 59.258 0.535 RESID 57 (R): CB 29.477 29.477 29.546 -0.069 RESID 57 (R): H 7.616 7.616 7.259 0.357 RESID 58 (W): N 121.853 121.853 119.874 1.979 RESID 58 (W): HA 4.469 4.469 4.005 0.464 RESID 58 (W): CA 61.003 61.003 58.786 2.217 RESID 58 (W): CB 28.280 28.280 29.272 -0.992 RESID 58 (W): H 8.228 8.228 7.259 0.969 RESID 59 (L): N 121.724 121.724 118.769 2.955 RESID 59 (L): HA 4.263 4.263 3.822 0.441 RESID 59 (L): CA 58.987 58.987 58.805 0.182 RESID 59 (L): CB 40.871 40.871 40.733 0.139 RESID 59 (L): H 8.654 8.654 7.791 0.863 RESID 60 (H): N 117.030 117.030 111.943 5.087 RESID 60 (H): HA 4.377 4.377 4.388 -0.011 RESID 60 (H): CA 59.804 59.804 57.661 2.143 RESID 60 (H): CB 29.929 29.929 29.461 0.468 RESID 60 (H): H 7.916 7.916 7.576 0.340 RESID 61 (W): N 123.142 123.142 122.659 0.483 RESID 61 (W): HA 4.013 4.013 4.318 -0.305 RESID 61 (W): CA 62.607 62.607 61.440 1.167 RESID 61 (W): CB 28.767 28.767 29.523 -0.756 RESID 61 (W): H 8.120 8.120 6.895 1.225 RESID 62 (F): N 120.033 120.033 115.845 4.188 RESID 62 (F): HA 4.195 4.195 4.709 -0.514 RESID 62 (F): CA 63.686 63.686 58.378 5.308 RESID 62 (F): CB 38.673 38.673 37.948 0.725 RESID 62 (F): H 9.446 9.446 7.723 1.723 RESID 63 (R): N 118.582 118.582 123.013 -4.431 RESID 63 (R): HA 4.254 4.254 4.198 0.056 RESID 63 (R): C 181.343 181.343 178.277 3.066 RESID 63 (R): CA 59.341 59.341 58.379 0.962 RESID 63 (R): CB 29.657 29.657 29.648 0.009 RESID 63 (R): H 8.681 8.681 8.033 0.648 RESID 64 (K): N 122.757 122.757 119.033 3.724 RESID 64 (K): HA 4.029 4.029 4.136 -0.107 RESID 64 (K): C 177.573 177.573 177.245 0.328 RESID 64 (K): CA 58.695 58.695 58.207 0.488 RESID 64 (K): CB 31.428 31.428 31.371 0.057 RESID 64 (K): H 8.676 8.676 7.783 0.893 RESID 65 (N): N 115.716 115.716 115.601 0.115 RESID 65 (N): HA 4.538 4.538 4.255 0.283 RESID 65 (N): C 173.440 173.440 174.951 -1.511 RESID 65 (N): CA 53.719 53.719 52.467 1.252 RESID 65 (N): CB 39.000 39.000 38.130 0.870 RESID 65 (N): H 7.234 7.234 7.810 -0.576 RESID 66 (G): N 105.195 105.195 106.662 -1.467 RESID 66 (G): CA 45.537 45.537 45.203 0.334 RESID 66 (G): H 7.596 7.596 7.808 -0.212 RESID 67 (Y): N 119.719 119.719 120.367 -0.648 RESID 67 (Y): HA 4.554 4.554 4.371 0.183 RESID 67 (Y): CA 57.807 57.807 59.444 -1.637 RESID 67 (Y): CB 38.500 38.500 38.980 -0.480 RESID 67 (Y): H 8.237 8.237 7.360 0.877 RESID 68 (R): N 125.606 125.606 123.686 1.920 RESID 68 (R): HA 4.389 4.389 4.718 -0.329 RESID 68 (R): C 174.559 174.559 175.448 -0.889 RESID 68 (R): CA 55.676 55.676 55.797 -0.121 RESID 68 (R): CB 28.482 28.482 29.848 -1.365 RESID 68 (R): H 8.530 8.530 8.933 -0.403 RESID 69 (L): N 122.142 122.142 123.898 -1.756 RESID 69 (L): HA 4.713 4.713 4.688 0.025 RESID 69 (L): C 175.706 175.706 176.298 -0.592 RESID 69 (L): CA 53.341 53.341 53.825 -0.484 RESID 69 (L): CB 44.311 44.311 45.133 -0.822 RESID 69 (L): H 7.407 7.407 8.398 -0.991 RESID 70 (T): N 109.735 109.735 116.989 -7.254 RESID 70 (T): HA 4.722 4.722 4.527 0.195 RESID 70 (T): CA 59.424 59.424 60.551 -1.127 RESID 70 (T): CB 72.076 72.076 70.207 1.869 RESID 70 (T): H 8.152 8.152 8.391 -0.239 RESID 71 (L): N 122.488 122.488 122.753 -0.265 RESID 71 (L): HA 3.876 3.876 4.154 -0.278 RESID 71 (L): C 178.622 178.622 178.465 0.157 RESID 71 (L): CA 58.343 58.343 56.871 1.472 RESID 71 (L): CB 41.866 41.866 41.319 0.547 RESID 71 (L): H 8.820 8.820 8.478 0.342 RESID 72 (R): N 115.907 115.907 120.579 -4.672 RESID 72 (R): HA 3.779 3.779 4.169 -0.390 RESID 72 (R): C 178.980 178.980 178.014 0.966 RESID 72 (R): CA 59.258 59.258 59.820 -0.562 RESID 72 (R): CB 29.615 29.615 29.945 -0.331 RESID 72 (R): H 8.268 8.268 8.430 -0.162 RESID 73 (E): N 117.413 117.413 118.974 -1.561 RESID 73 (E): HA 3.929 3.929 4.023 -0.094 RESID 73 (E): CA 59.103 59.103 59.554 -0.451 RESID 73 (E): CB 29.750 29.750 28.525 1.225 RESID 73 (E): H 7.438 7.438 8.084 -0.646 RESID 74 (L): N 117.442 117.442 118.595 -1.153 RESID 74 (L): HA 3.906 3.906 3.651 0.255 RESID 74 (L): C 179.405 179.405 179.623 -0.218 RESID 74 (L): CA 57.395 57.395 56.732 0.663 RESID 74 (L): CB 41.861 41.861 40.362 1.499 RESID 74 (L): H 7.358 7.358 7.616 -0.258 RESID 75 (Y): N 115.237 115.237 118.059 -2.822 RESID 75 (Y): HA 4.036 4.036 4.349 -0.314 RESID 75 (Y): C 176.882 176.882 178.151 -1.269 RESID 75 (Y): CA 60.229 60.229 60.409 -0.180 RESID 75 (Y): CB 39.484 39.484 38.014 1.470 RESID 75 (Y): H 8.088 8.088 7.526 0.562 RESID 76 (A): N 118.861 118.861 120.616 -1.755 RESID 76 (A): HA 3.948 3.948 4.247 -0.299 RESID 76 (A): C 178.170 178.170 177.608 0.562 RESID 76 (A): CA 54.270 54.270 53.761 0.509 RESID 76 (A): CB 18.494 18.494 19.675 -1.181 RESID 76 (A): H 7.793 7.793 8.220 -0.427 RESID 77 (A): N 116.989 116.989 120.304 -3.315 RESID 77 (A): C 173.807 173.807 174.703 -0.896 RESID 77 (A): CA 49.652 49.652 49.381 0.271 RESID 77 (A): CB 19.173 19.173 20.063 -0.890 RESID 77 (A): H 6.639 6.639 7.724 -1.085 RESID 78 (P): HA 5.017 5.017 5.174 -0.157 RESID 78 (P): CA 61.518 61.518 62.674 -1.156 RESID 78 (P): CB 26.471 26.471 30.446 -3.975 RESID 79 (T): N 111.926 111.926 113.210 -1.284 RESID 79 (T): HA 4.384 4.384 4.411 -0.027 RESID 79 (T): C 172.978 172.978 174.324 -1.346 RESID 79 (T): CA 58.065 58.065 60.210 -2.145 RESID 79 (T): CB 72.268 72.268 72.465 -0.197 RESID 79 (T): H 7.665 7.665 7.450 0.215 RESID 80 (L): N 123.225 123.225 123.219 0.006 RESID 80 (L): HA 3.742 3.742 3.845 -0.103 RESID 80 (L): CA 58.162 58.162 57.303 0.859 RESID 80 (L): CB 41.569 41.569 41.366 0.203 RESID 80 (L): H 9.616 9.616 8.406 1.210 RESID 81 (A): N 119.691 119.691 121.824 -2.133 RESID 81 (A): HA 4.145 4.145 3.753 0.392 RESID 81 (A): C 181.058 181.058 178.955 2.103 RESID 81 (A): CA 54.950 54.950 55.112 -0.162 RESID 81 (A): CB 18.381 18.381 17.899 0.482 RESID 81 (A): H 8.820 8.820 8.886 -0.066 RESID 82 (A): N 122.226 122.226 120.300 1.926 RESID 82 (A): HA 4.220 4.220 4.137 0.083 RESID 82 (A): C 181.840 181.840 179.592 2.248 RESID 82 (A): CA 54.843 54.843 54.416 0.427 RESID 82 (A): CB 19.041 19.041 18.642 0.399 RESID 82 (A): H 8.251 8.251 7.319 0.932 RESID 83 (W): N 123.378 123.378 117.487 5.891 RESID 83 (W): HA 4.535 4.535 4.425 0.110 RESID 83 (W): C 178.554 178.554 177.649 0.905 RESID 83 (W): CA 59.569 59.569 58.260 1.309 RESID 83 (W): CB 28.215 28.215 28.426 -0.211 RESID 83 (W): H 9.365 9.365 8.221 1.144 RESID 84 (N): N 118.259 118.259 117.252 1.007 RESID 84 (N): HA 4.617 4.617 4.263 0.354 RESID 84 (N): C 177.349 177.349 177.351 -0.002 RESID 84 (N): CA 57.110 57.110 55.043 2.067 RESID 84 (N): CB 39.230 39.230 37.914 1.316 RESID 84 (N): H 9.144 9.144 7.899 1.245 RESID 85 (Q): N 116.239 116.239 120.725 -4.486 RESID 85 (Q): HA 4.005 4.005 4.022 -0.017 RESID 85 (Q): C 179.442 179.442 178.048 1.394 RESID 85 (Q): CA 58.775 58.775 58.405 0.370 RESID 85 (Q): CB 27.824 27.824 28.497 -0.673 RESID 85 (Q): H 7.498 7.498 7.377 0.121 RESID 86 (L): N 121.605 121.605 118.926 2.679 RESID 86 (L): HA 4.040 4.040 4.013 0.027 RESID 86 (L): C 179.299 179.299 178.677 0.622 RESID 86 (L): CA 57.983 57.983 57.013 0.970 RESID 86 (L): CB 41.896 41.896 41.362 0.534 RESID 86 (L): H 8.166 8.166 8.098 0.068 RESID 87 (M): N 117.886 117.886 118.786 -0.900 RESID 87 (M): HA 3.750 3.750 3.327 0.423 RESID 87 (M): C 177.891 177.891 177.593 0.298 RESID 87 (M): CA 59.509 59.509 58.856 0.653 RESID 87 (M): CB 34.881 34.881 32.166 2.715 RESID 87 (M): H 8.212 8.212 7.351 0.861 RESID 88 (L): N 117.541 117.541 116.503 1.038 RESID 88 (L): HA 4.059 4.059 4.393 -0.334 RESID 88 (L): C 179.033 179.033 179.365 -0.332 RESID 88 (L): CA 57.182 57.182 58.517 -1.335 RESID 88 (L): CB 42.400 42.400 41.304 1.096 RESID 88 (L): H 7.893 7.893 7.500 0.393 RESID 89 (S): N 113.194 113.194 115.921 -2.727 RESID 89 (S): HA 4.036 4.036 4.327 -0.291 RESID 89 (S): C 174.880 174.880 174.803 0.077 RESID 89 (S): CA 59.957 59.957 60.129 -0.172 RESID 89 (S): CB 63.956 63.956 63.320 0.636 RESID 89 (S): H 7.951 7.951 7.881 0.070 RESID 90 (R): N 121.967 121.967 116.743 5.224 RESID 90 (R): HA 4.705 4.705 4.009 0.696 RESID 90 (R): C 175.626 175.626 174.888 0.738 RESID 90 (R): CA 53.937 53.937 56.672 -2.735 RESID 90 (R): CB 29.589 29.589 27.614 1.975 RESID 90 (R): H 7.913 7.913 7.504 0.409 RESID 91 (S): N 117.139 117.139 113.042 4.097 RESID 91 (S): C 173.346 173.346 173.285 0.061 RESID 91 (S): CA 57.077 57.077 58.158 -1.081 RESID 91 (S): CB 63.455 63.455 63.294 0.162 RESID 91 (S): H 7.731 7.731 7.678 0.053 RESID 92 (P): HA 4.423 4.423 4.114 0.309 RESID 92 (P): CA 63.392 63.392 65.241 -1.849 RESID 92 (P): CB 31.895 31.895 32.213 -0.318 N HA C CA CB H RESID 16 (R): -1.101 -0.129 ----- 0.359 0.025 -0.245 RESID 17 (H): 0.690 0.033 ----- 0.538 0.389 -0.594 RESID 18 (A): 0.023 -0.147 2.062 0.322 0.243 0.535 RESID 19 (A): 3.319 0.098 ----- 1.129 -0.741 0.944 RESID 20 (D): -1.071 0.350 ----- -0.379 -0.848 0.357 RESID 21 (Y): 0.952 -0.216 -1.213 0.657 0.267 0.979 RESID 22 (Q): -0.259 0.316 0.127 0.458 -0.521 0.524 RESID 23 (Q): 0.041 -0.056 -1.314 1.518 0.774 0.194 RESID 24 (L): -0.395 0.209 ----- 0.011 -0.202 -0.538 RESID 25 (R): -0.142 -0.280 -0.866 0.861 0.294 0.510 RESID 26 (E): -3.265 -0.133 ----- 0.243 -0.057 0.341 RESID 27 (R): 1.440 -0.171 0.056 0.969 -0.115 0.767 RESID 28 (L): 0.540 -0.236 -0.294 0.548 0.744 0.832 RESID 29 (I): -1.228 -0.304 0.143 1.722 0.451 0.255 RESID 30 (Q): -0.929 0.059 2.125 -0.011 0.189 -0.393 RESID 31 (E): 2.985 -0.229 0.497 1.880 0.153 1.032 RESID 32 (L): -2.700 0.011 -1.025 -0.855 -1.188 0.035 RESID 33 (N): -0.415 0.058 0.550 0.163 -0.666 -0.102 RESID 34 (L): -4.648 -0.028 2.218 -0.401 -0.536 -0.306 RESID 35 (T): 0.900 -0.007 ----- 0.903 -0.614 -0.025 RESID 36 (P): ----- -0.147 ----- 0.806 -0.055 ----- RESID 37 (Q): -1.952 -0.209 ----- 2.059 -0.203 -0.120 RESID 38 (Q): -1.413 -0.267 0.521 1.680 1.461 -0.387 RESID 39 (L): 3.990 -0.160 ----- 0.661 -1.744 0.187 RESID 40 (H): 3.847 0.133 ----- -1.746 2.340 -0.323 RESID 42 (E): -2.209 0.260 ----- -1.228 -0.062 0.148 RESID 43 (S): 2.823 -0.413 ----- 3.416 -1.817 0.084 RESID 44 (N): 3.182 -0.616 -0.707 0.263 -0.601 0.504 RESID 45 (L): 3.824 -0.329 ----- -0.137 0.578 0.631 RESID 46 (I): 6.124 -0.080 3.465 3.163 -0.169 -0.398 RESID 47 (Q): 4.961 -0.348 2.427 2.106 -2.153 0.513 RESID 48 (A): -4.004 -0.239 -0.187 1.535 -2.384 0.482 RESID 49 (G): -4.985 ----- 0.604 -0.520 ----- -0.949 RESID 50 (L): -3.677 -0.519 -1.112 1.542 -3.563 0.755 RESID 54 (R): -0.179 0.306 2.324 0.970 0.340 0.388 RESID 55 (L): 1.802 -0.060 ----- 0.979 -0.017 0.997 RESID 56 (M): 2.119 0.139 ----- 1.246 -0.316 -0.081 RESID 57 (R): -0.083 0.629 ----- 0.535 -0.069 0.357 RESID 58 (W): 1.979 0.464 ----- 2.217 -0.992 0.969 RESID 59 (L): 2.955 0.441 ----- 0.182 0.139 0.863 RESID 60 (H): 5.087 -0.011 ----- 2.143 0.468 0.340 RESID 61 (W): 0.483 -0.305 ----- 1.167 -0.756 1.225 RESID 62 (F): 4.188 -0.514 ----- 5.308 0.725 1.723 RESID 63 (R): -4.431 0.056 3.066 0.962 0.009 0.648 RESID 64 (K): 3.724 -0.107 0.328 0.488 0.057 0.893 RESID 65 (N): 0.115 0.283 -1.511 1.252 0.870 -0.576 RESID 66 (G): -1.467 ----- ----- 0.334 ----- -0.212 RESID 67 (Y): -0.648 0.183 ----- -1.637 -0.480 0.877 RESID 68 (R): 1.920 -0.329 -0.889 -0.121 -1.365 -0.403 RESID 69 (L): -1.756 0.025 -0.592 -0.484 -0.822 -0.991 RESID 70 (T): -7.254 0.195 ----- -1.127 1.869 -0.239 RESID 71 (L): -0.265 -0.278 0.157 1.472 0.547 0.342 RESID 72 (R): -4.672 -0.390 0.966 -0.562 -0.331 -0.162 RESID 73 (E): -1.561 -0.094 ----- -0.451 1.225 -0.646 RESID 74 (L): -1.153 0.255 -0.218 0.663 1.499 -0.258 RESID 75 (Y): -2.822 -0.314 -1.269 -0.180 1.470 0.562 RESID 76 (A): -1.755 -0.299 0.562 0.509 -1.181 -0.427 RESID 77 (A): -3.315 ----- -0.896 0.271 -0.890 -1.085 RESID 78 (P): ----- -0.157 ----- -1.156 -3.975 ----- RESID 79 (T): -1.284 -0.027 -1.346 -2.145 -0.197 0.215 RESID 80 (L): 0.006 -0.103 ----- 0.859 0.203 1.210 RESID 81 (A): -2.133 0.392 2.103 -0.162 0.482 -0.066 RESID 82 (A): 1.926 0.083 2.248 0.427 0.399 0.932 RESID 83 (W): 5.891 0.110 0.905 1.309 -0.211 1.144 RESID 84 (N): 1.007 0.354 -0.002 2.067 1.316 1.245 RESID 85 (Q): -4.486 -0.017 1.394 0.370 -0.673 0.121 RESID 86 (L): 2.679 0.027 0.622 0.970 0.534 0.068 RESID 87 (M): -0.900 0.423 0.298 0.653 2.715 0.861 RESID 88 (L): 1.038 -0.334 -0.332 -1.335 1.096 0.393 RESID 89 (S): -2.727 -0.291 0.077 -0.172 0.636 0.070 RESID 90 (R): 5.224 0.696 0.738 -2.735 1.975 0.409 RESID 91 (S): 4.097 ----- 0.061 -1.081 0.162 0.053 RESID 92 (P): ----- 0.309 ----- -1.849 -0.318 ----- DATA CS_STAT_INFO N RMS: 2.892 ppm Count: 71 Average Difference: -0.113 +/- 2.910 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 74 Average Difference: 0.014 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 1.308 ppm Count: 45 Average Difference: -0.382 +/- 1.265 ppm DATA CS_STAT_INFO CA RMS: 1.379 ppm Count: 74 Average Difference: -0.488 +/- 1.299 ppm DATA CS_STAT_INFO CB RMS: 1.140 ppm Count: 72 Average Difference: 0.060 +/- 1.146 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 71 Average Difference: -0.255 +/- 0.593 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.829 119.829 120.881 -1.052 RESID 15 (N): HA 4.728 4.728 4.597 0.131 RESID 15 (N): C 175.877 175.877 175.141 0.736 RESID 15 (N): CA 53.570 53.570 53.238 0.332 RESID 15 (N): CB 38.660 38.660 39.269 -0.609 RESID 15 (N): H 8.415 8.415 8.314 0.101 RESID 16 (R): N 122.040 122.040 125.277 -3.237 RESID 16 (R): HA 4.218 4.218 4.372 -0.154 RESID 16 (R): CA 57.723 57.723 57.183 0.540 RESID 16 (R): CB 30.262 30.262 30.206 0.056 RESID 16 (R): H 8.338 8.338 8.723 -0.385 RESID 17 (H): N 118.569 118.569 118.245 0.324 RESID 17 (H): HA 4.575 4.575 4.557 0.018 RESID 17 (H): CA 58.376 58.376 56.685 1.691 RESID 17 (H): CB 30.352 30.352 31.410 -1.058 RESID 17 (H): H 8.390 8.390 8.795 -0.405 RESID 18 (A): N 122.055 122.055 122.515 -0.460 RESID 18 (A): HA 4.188 4.188 4.216 -0.028 RESID 18 (A): C 179.956 179.956 177.933 2.023 RESID 18 (A): CA 54.286 54.286 54.400 -0.114 RESID 18 (A): CB 18.815 18.815 18.207 0.608 RESID 18 (A): H 8.427 8.427 7.734 0.693 RESID 19 (A): N 122.616 122.616 119.375 3.241 RESID 19 (A): HA 4.276 4.276 4.120 0.156 RESID 19 (A): CA 55.050 55.050 54.134 0.916 RESID 19 (A): CB 18.336 18.336 18.598 -0.262 RESID 19 (A): H 8.397 8.397 8.153 0.244 RESID 20 (D): N 118.761 118.761 119.133 -0.372 RESID 20 (D): HA 4.832 4.832 4.217 0.615 RESID 20 (D): CA 56.649 56.649 56.829 -0.180 RESID 20 (D): CB 40.145 40.145 38.880 1.264 RESID 20 (D): H 8.305 8.305 8.430 -0.125 RESID 21 (Y): N 120.921 120.921 121.006 -0.085 RESID 21 (Y): HA 4.055 4.055 4.117 -0.062 RESID 21 (Y): C 176.215 176.215 177.299 -1.084 RESID 21 (Y): CA 61.890 61.890 61.372 0.518 RESID 21 (Y): CB 38.556 38.556 38.216 0.340 RESID 21 (Y): H 8.662 8.662 8.599 0.063 RESID 22 (Q): N 117.709 117.709 117.512 0.197 RESID 22 (Q): HA 3.830 3.830 3.903 -0.073 RESID 22 (Q): C 178.263 178.263 178.285 -0.022 RESID 22 (Q): CA 59.121 59.121 59.137 -0.016 RESID 22 (Q): CB 27.518 27.518 28.316 -0.798 RESID 22 (Q): H 8.230 8.230 7.759 0.471 RESID 23 (Q): N 118.536 118.536 119.727 -1.191 RESID 23 (Q): HA 4.098 4.098 4.176 -0.078 RESID 23 (Q): C 177.480 177.480 178.213 -0.733 RESID 23 (Q): CA 59.071 59.071 57.971 1.101 RESID 23 (Q): CB 28.888 28.888 28.646 0.242 RESID 23 (Q): H 7.998 7.998 7.582 0.416 RESID 24 (L): N 121.913 121.913 121.800 0.113 RESID 24 (L): HA 3.439 3.439 3.561 -0.122 RESID 24 (L): CA 58.095 58.095 58.170 -0.075 RESID 24 (L): CB 41.718 41.718 41.685 0.033 RESID 24 (L): H 8.015 8.015 8.781 -0.766 RESID 25 (R): N 116.667 116.667 117.206 -0.539 RESID 25 (R): HA 3.397 3.397 3.705 -0.308 RESID 25 (R): C 177.480 177.480 178.737 -1.257 RESID 25 (R): CA 60.240 60.240 59.478 0.762 RESID 25 (R): CB 29.861 29.861 29.640 0.221 RESID 25 (R): H 7.973 7.973 7.601 0.372 RESID 26 (E): N 115.926 115.926 119.383 -3.457 RESID 26 (E): HA 3.830 3.830 4.081 -0.251 RESID 26 (E): CA 59.525 59.525 58.769 0.756 RESID 26 (E): CB 29.410 29.410 29.716 -0.306 RESID 26 (E): H 8.145 8.145 7.312 0.833 RESID 27 (R): N 118.785 118.785 120.326 -1.541 RESID 27 (R): HA 4.141 4.141 4.074 0.067 RESID 27 (R): C 179.270 179.270 178.966 0.304 RESID 27 (R): CA 59.030 59.030 58.305 0.725 RESID 27 (R): CB 30.091 30.091 29.669 0.422 RESID 27 (R): H 8.265 8.265 8.361 -0.096 RESID 28 (L): N 122.113 122.113 119.839 2.274 RESID 28 (L): HA 4.101 4.101 4.080 0.021 RESID 28 (L): C 178.766 178.766 178.783 -0.017 RESID 28 (L): CA 58.589 58.589 58.495 0.094 RESID 28 (L): CB 42.536 42.536 41.377 1.159 RESID 28 (L): H 8.384 8.384 7.815 0.569 RESID 29 (I): N 117.570 117.570 117.050 0.520 RESID 29 (I): HA 3.340 3.340 3.638 -0.298 RESID 29 (I): C 177.984 177.984 177.689 0.295 RESID 29 (I): CA 66.197 66.197 64.356 1.841 RESID 29 (I): CB 37.796 37.796 37.377 0.419 RESID 29 (I): H 7.905 7.905 7.577 0.328 RESID 30 (Q): N 116.386 116.386 117.274 -0.888 RESID 30 (Q): HA 4.161 4.161 4.047 0.114 RESID 30 (Q): C 179.376 179.376 177.506 1.870 RESID 30 (Q): CA 58.432 58.432 58.581 -0.149 RESID 30 (Q): CB 28.722 28.722 28.515 0.207 RESID 30 (Q): H 7.282 7.282 7.662 -0.380 RESID 31 (E): N 120.289 120.289 117.436 2.853 RESID 31 (E): HA 4.030 4.030 4.239 -0.209 RESID 31 (E): C 178.395 178.395 177.878 0.517 RESID 31 (E): CA 59.393 59.393 57.475 1.918 RESID 31 (E): CB 30.477 30.477 30.126 0.351 RESID 31 (E): H 8.811 8.811 7.696 1.115 RESID 32 (L): N 115.140 115.140 117.336 -2.196 RESID 32 (L): HA 4.382 4.382 4.375 0.007 RESID 32 (L): C 176.138 176.138 177.074 -0.936 RESID 32 (L): CA 54.115 54.115 54.712 -0.597 RESID 32 (L): CB 41.350 41.350 42.434 -1.084 RESID 32 (L): H 8.104 8.104 7.878 0.226 RESID 33 (N): N 116.740 116.740 116.614 0.126 RESID 33 (N): HA 4.451 4.451 4.407 0.044 RESID 33 (N): C 174.288 174.288 174.234 0.054 RESID 33 (N): CA 53.952 53.952 53.931 0.021 RESID 33 (N): CB 36.926 36.926 37.837 -0.911 RESID 33 (N): H 7.790 7.790 7.812 -0.022 RESID 34 (L): N 117.167 117.167 118.621 -1.454 RESID 34 (L): HA 4.807 4.807 4.744 0.063 RESID 34 (L): C 176.540 176.540 174.439 2.101 RESID 34 (L): CA 53.113 53.113 52.709 0.404 RESID 34 (L): CB 44.723 44.723 45.365 -0.642 RESID 34 (L): H 7.743 7.743 7.935 -0.192 RESID 35 (T): N 110.801 110.801 109.101 1.700 RESID 35 (T): HA 4.806 4.806 4.786 0.020 RESID 35 (T): CA 59.532 59.532 58.021 1.511 RESID 35 (T): CB 68.634 68.634 69.588 -0.954 RESID 35 (T): H 7.991 7.991 7.782 0.209 RESID 36 (P): HA 4.077 4.077 4.241 -0.164 RESID 36 (P): CA 65.653 65.653 64.646 1.007 RESID 36 (P): CB 31.762 31.762 31.807 -0.045 RESID 37 (Q): N 112.861 112.861 116.220 -3.359 RESID 37 (Q): HA 4.097 4.097 4.270 -0.173 RESID 37 (Q): CA 57.896 57.896 57.145 0.751 RESID 37 (Q): CB 27.971 27.971 27.653 0.318 RESID 37 (Q): H 7.998 7.998 8.559 -0.561 RESID 38 (Q): N 116.463 116.463 117.494 -1.031 RESID 38 (Q): HA 4.184 4.184 4.405 -0.221 RESID 38 (Q): C 175.595 175.595 174.693 0.902 RESID 38 (Q): CA 56.420 56.420 54.673 1.747 RESID 38 (Q): CB 31.149 31.149 29.516 1.633 RESID 38 (Q): H 7.654 7.654 8.000 -0.346 RESID 39 (L): N 120.715 120.715 118.932 1.783 RESID 39 (L): HA 4.379 4.379 4.426 -0.047 RESID 39 (L): CA 53.979 53.979 53.464 0.515 RESID 39 (L): CB 41.823 41.823 43.235 -1.412 RESID 39 (L): H 7.268 7.268 7.356 -0.088 RESID 40 (H): N 124.732 124.732 119.110 5.622 RESID 40 (H): HA 4.830 4.830 4.812 0.018 RESID 40 (H): CA 54.768 54.768 55.506 -0.738 RESID 40 (H): CB 31.330 31.330 30.074 1.256 RESID 40 (H): H 8.170 8.170 8.464 -0.294 RESID 42 (E): N 113.740 113.740 118.506 -4.766 RESID 42 (E): HA 4.543 4.543 4.246 0.297 RESID 42 (E): CA 55.317 55.317 57.080 -1.763 RESID 42 (E): CB 29.196 29.196 28.761 0.435 RESID 42 (E): H 8.805 8.805 8.668 0.137 RESID 43 (S): N 118.020 118.020 115.710 2.310 RESID 43 (S): HA 4.088 4.088 4.502 -0.414 RESID 43 (S): CA 60.206 60.206 57.588 2.618 RESID 43 (S): CB 62.807 62.807 64.520 -1.713 RESID 43 (S): H 7.472 7.472 7.571 -0.099 RESID 44 (N): N 123.274 123.274 119.340 3.934 RESID 44 (N): HA 4.394 4.394 5.064 -0.670 RESID 44 (N): C 176.885 176.885 177.318 -0.433 RESID 44 (N): CA 54.003 54.003 53.011 0.992 RESID 44 (N): CB 38.449 38.449 38.891 -0.442 RESID 44 (N): H 8.800 8.800 8.766 0.034 RESID 45 (L): N 128.761 128.761 126.836 1.925 RESID 45 (L): HA 3.745 3.745 4.186 -0.441 RESID 45 (L): CA 57.144 57.144 56.580 0.564 RESID 45 (L): CB 42.295 42.295 41.839 0.456 RESID 45 (L): H 9.382 9.382 8.968 0.414 RESID 46 (I): N 119.381 119.381 116.734 2.647 RESID 46 (I): HA 4.263 4.263 4.072 0.191 RESID 46 (I): C 180.905 180.905 177.199 3.706 RESID 46 (I): CA 63.686 63.686 61.207 2.479 RESID 46 (I): CB 36.706 36.706 36.438 0.268 RESID 46 (I): H 7.672 7.672 9.033 -1.361 RESID 47 (Q): N 121.800 121.800 118.809 2.991 RESID 47 (Q): HA 4.003 4.003 4.291 -0.288 RESID 47 (Q): C 177.706 177.706 175.468 2.238 RESID 47 (Q): CA 58.241 58.241 56.450 1.791 RESID 47 (Q): CB 28.030 28.030 29.950 -1.920 RESID 47 (Q): H 8.157 8.157 7.605 0.552 RESID 48 (A): N 117.705 117.705 121.610 -3.905 RESID 48 (A): HA 4.267 4.267 4.685 -0.418 RESID 48 (A): C 176.646 176.646 176.466 0.180 RESID 48 (A): CA 52.724 52.724 50.767 1.956 RESID 48 (A): CB 18.615 18.615 20.911 -2.296 RESID 48 (A): H 7.441 7.441 7.318 0.123 RESID 49 (G): N 102.970 102.970 106.922 -3.952 RESID 49 (G): C 174.493 174.493 173.528 0.965 RESID 49 (G): CA 44.972 44.972 45.486 -0.514 RESID 49 (G): H 7.459 7.459 8.411 -0.952 RESID 50 (L): N 123.062 123.062 127.648 -4.586 RESID 50 (L): HA 4.251 4.251 4.796 -0.545 RESID 50 (L): C 173.497 173.497 175.175 -1.678 RESID 50 (L): CA 56.214 56.214 54.430 1.784 RESID 50 (L): CB 41.778 41.778 44.890 -3.112 RESID 50 (L): H 8.543 8.543 7.759 0.784 RESID 54 (R): N 121.206 121.206 122.472 -1.266 RESID 54 (R): HA 4.091 4.091 3.661 0.430 RESID 54 (R): C 179.604 179.604 177.897 1.707 RESID 54 (R): CA 59.590 59.590 58.704 0.886 RESID 54 (R): CB 30.619 30.619 30.307 0.312 RESID 54 (R): H 8.456 8.456 8.663 -0.207 RESID 55 (L): N 121.118 121.118 120.181 0.937 RESID 55 (L): HA 4.390 4.390 4.206 0.184 RESID 55 (L): CA 59.006 59.006 58.940 0.066 RESID 55 (L): CB 41.668 41.668 41.514 0.154 RESID 55 (L): H 9.057 9.057 8.139 0.918 RESID 56 (M): N 118.071 118.071 115.674 2.397 RESID 56 (M): HA 4.282 4.282 4.142 0.140 RESID 56 (M): CA 58.015 58.015 57.356 0.659 RESID 56 (M): CB 31.403 31.403 30.673 0.730 RESID 56 (M): H 7.954 7.954 8.052 -0.098 RESID 57 (R): N 119.697 119.697 121.030 -1.333 RESID 57 (R): HA 4.098 4.098 3.793 0.305 RESID 57 (R): CA 59.793 59.793 59.811 -0.018 RESID 57 (R): CB 29.477 29.477 29.865 -0.388 RESID 57 (R): H 7.616 7.616 7.664 -0.048 RESID 58 (W): N 121.853 121.853 119.899 1.954 RESID 58 (W): HA 4.469 4.469 3.965 0.504 RESID 58 (W): CA 61.003 61.003 59.212 1.791 RESID 58 (W): CB 28.280 28.280 29.207 -0.927 RESID 58 (W): H 8.228 8.228 7.795 0.433 RESID 59 (L): N 121.724 121.724 117.459 4.265 RESID 59 (L): HA 4.263 4.263 3.788 0.475 RESID 59 (L): CA 58.987 58.987 58.328 0.659 RESID 59 (L): CB 40.871 40.871 40.903 -0.032 RESID 59 (L): H 8.654 8.654 8.391 0.263 RESID 60 (H): N 117.030 117.030 115.570 1.460 RESID 60 (H): HA 4.377 4.377 4.363 0.014 RESID 60 (H): CA 59.804 59.804 58.831 0.973 RESID 60 (H): CB 29.929 29.929 30.905 -0.976 RESID 60 (H): H 7.916 7.916 7.750 0.166 RESID 61 (W): N 123.142 123.142 123.237 -0.095 RESID 61 (W): HA 4.013 4.013 4.202 -0.189 RESID 61 (W): CA 62.607 62.607 61.312 1.295 RESID 61 (W): CB 28.767 28.767 29.410 -0.643 RESID 61 (W): H 8.120 8.120 8.012 0.108 RESID 62 (F): N 120.033 120.033 111.890 8.143 RESID 62 (F): HA 4.195 4.195 4.333 -0.138 RESID 62 (F): CA 63.686 63.686 57.714 5.972 RESID 62 (F): CB 38.673 38.673 37.511 1.162 RESID 62 (F): H 9.446 9.446 7.319 2.127 RESID 63 (R): N 118.582 118.582 123.245 -4.663 RESID 63 (R): HA 4.254 4.254 4.042 0.212 RESID 63 (R): C 181.343 181.343 178.310 3.033 RESID 63 (R): CA 59.341 59.341 59.059 0.283 RESID 63 (R): CB 29.657 29.657 29.586 0.071 RESID 63 (R): H 8.681 8.681 8.080 0.601 RESID 64 (K): N 122.757 122.757 118.754 4.003 RESID 64 (K): HA 4.029 4.029 4.103 -0.074 RESID 64 (K): C 177.573 177.573 177.885 -0.312 RESID 64 (K): CA 58.695 58.695 58.278 0.417 RESID 64 (K): CB 31.428 31.428 31.217 0.211 RESID 64 (K): H 8.676 8.676 7.709 0.967 RESID 65 (N): N 115.716 115.716 115.705 0.011 RESID 65 (N): HA 4.538 4.538 4.744 -0.206 RESID 65 (N): C 173.440 173.440 175.282 -1.842 RESID 65 (N): CA 53.719 53.719 53.279 0.440 RESID 65 (N): CB 39.000 39.000 38.983 0.017 RESID 65 (N): H 7.234 7.234 8.053 -0.819 RESID 66 (G): N 105.195 105.195 107.374 -2.179 RESID 66 (G): CA 45.537 45.537 44.883 0.654 RESID 66 (G): H 7.596 7.596 8.322 -0.726 RESID 67 (Y): N 119.719 119.719 119.863 -0.144 RESID 67 (Y): HA 4.554 4.554 4.451 0.103 RESID 67 (Y): CA 57.807 57.807 59.471 -1.665 RESID 67 (Y): CB 38.500 38.500 39.258 -0.758 RESID 67 (Y): H 8.237 8.237 7.462 0.775 RESID 68 (R): N 125.606 125.606 124.778 0.828 RESID 68 (R): HA 4.389 4.389 4.722 -0.333 RESID 68 (R): C 174.559 174.559 174.513 0.046 RESID 68 (R): CA 55.676 55.676 55.265 0.411 RESID 68 (R): CB 28.482 28.482 29.246 -0.764 RESID 68 (R): H 8.530 8.530 9.096 -0.566 RESID 69 (L): N 122.142 122.142 119.332 2.810 RESID 69 (L): HA 4.713 4.713 5.305 -0.592 RESID 69 (L): C 175.706 175.706 175.406 0.300 RESID 69 (L): CA 53.341 53.341 53.646 -0.305 RESID 69 (L): CB 44.311 44.311 45.158 -0.847 RESID 69 (L): H 7.407 7.407 7.980 -0.573 RESID 70 (T): N 109.735 109.735 116.537 -6.802 RESID 70 (T): HA 4.722 4.722 4.601 0.121 RESID 70 (T): CA 59.424 59.424 60.632 -1.208 RESID 70 (T): CB 72.076 72.076 70.113 1.963 RESID 70 (T): H 8.152 8.152 9.588 -1.436 RESID 71 (L): N 122.488 122.488 121.551 0.937 RESID 71 (L): HA 3.876 3.876 4.328 -0.452 RESID 71 (L): C 178.622 178.622 178.977 -0.355 RESID 71 (L): CA 58.343 58.343 57.305 1.038 RESID 71 (L): CB 41.866 41.866 40.910 0.956 RESID 71 (L): H 8.820 8.820 8.490 0.330 RESID 72 (R): N 115.907 115.907 120.468 -4.561 RESID 72 (R): HA 3.779 3.779 4.282 -0.503 RESID 72 (R): C 178.980 178.980 178.161 0.819 RESID 72 (R): CA 59.258 59.258 59.502 -0.244 RESID 72 (R): CB 29.615 29.615 30.043 -0.428 RESID 72 (R): H 8.268 8.268 8.583 -0.315 RESID 73 (E): N 117.413 117.413 119.035 -1.622 RESID 73 (E): HA 3.929 3.929 4.124 -0.195 RESID 73 (E): CA 59.103 59.103 59.879 -0.776 RESID 73 (E): CB 29.750 29.750 28.593 1.157 RESID 73 (E): H 7.438 7.438 8.745 -1.307 RESID 74 (L): N 117.442 117.442 118.915 -1.473 RESID 74 (L): HA 3.906 3.906 3.914 -0.008 RESID 74 (L): C 179.405 179.405 179.544 -0.139 RESID 74 (L): CA 57.395 57.395 56.894 0.501 RESID 74 (L): CB 41.861 41.861 40.366 1.495 RESID 74 (L): H 7.358 7.358 7.481 -0.123 RESID 75 (Y): N 115.237 115.237 117.906 -2.669 RESID 75 (Y): HA 4.036 4.036 4.454 -0.418 RESID 75 (Y): C 176.882 176.882 177.934 -1.052 RESID 75 (Y): CA 60.229 60.229 60.322 -0.093 RESID 75 (Y): CB 39.484 39.484 37.776 1.708 RESID 75 (Y): H 8.088 8.088 7.597 0.491 RESID 76 (A): N 118.861 118.861 121.281 -2.420 RESID 76 (A): HA 3.948 3.948 4.264 -0.316 RESID 76 (A): C 178.170 178.170 177.557 0.613 RESID 76 (A): CA 54.270 54.270 53.784 0.486 RESID 76 (A): CB 18.494 18.494 19.570 -1.076 RESID 76 (A): H 7.793 7.793 7.830 -0.037 RESID 77 (A): N 116.989 116.989 119.680 -2.691 RESID 77 (A): C 173.807 173.807 174.425 -0.618 RESID 77 (A): CA 49.652 49.652 49.914 -0.262 RESID 77 (A): CB 19.173 19.173 19.768 -0.595 RESID 77 (A): H 6.639 6.639 7.707 -1.068 RESID 78 (P): HA 5.017 5.017 5.066 -0.049 RESID 78 (P): CA 61.518 61.518 62.911 -1.393 RESID 78 (P): CB 26.471 26.471 30.378 -3.907 RESID 79 (T): N 111.926 111.926 112.911 -0.985 RESID 79 (T): HA 4.384 4.384 4.705 -0.321 RESID 79 (T): C 172.978 172.978 174.741 -1.763 RESID 79 (T): CA 58.065 58.065 59.741 -1.676 RESID 79 (T): CB 72.268 72.268 72.651 -0.383 RESID 79 (T): H 7.665 7.665 7.622 0.043 RESID 80 (L): N 123.225 123.225 122.995 0.230 RESID 80 (L): HA 3.742 3.742 4.124 -0.382 RESID 80 (L): CA 58.162 58.162 57.382 0.780 RESID 80 (L): CB 41.569 41.569 41.117 0.452 RESID 80 (L): H 9.616 9.616 8.442 1.174 RESID 81 (A): N 119.691 119.691 123.581 -3.890 RESID 81 (A): HA 4.145 4.145 4.030 0.115 RESID 81 (A): C 181.058 181.058 178.839 2.219 RESID 81 (A): CA 54.950 54.950 55.153 -0.203 RESID 81 (A): CB 18.381 18.381 18.202 0.179 RESID 81 (A): H 8.820 8.820 8.126 0.694 RESID 82 (A): N 122.226 122.226 120.480 1.746 RESID 82 (A): HA 4.220 4.220 4.461 -0.241 RESID 82 (A): C 181.840 181.840 179.675 2.165 RESID 82 (A): CA 54.843 54.843 53.922 0.921 RESID 82 (A): CB 19.041 19.041 18.855 0.186 RESID 82 (A): H 8.251 8.251 7.872 0.379 RESID 83 (W): N 123.378 123.378 119.498 3.880 RESID 83 (W): HA 4.535 4.535 4.358 0.177 RESID 83 (W): C 178.554 178.554 178.177 0.377 RESID 83 (W): CA 59.569 59.569 59.408 0.161 RESID 83 (W): CB 28.215 28.215 28.432 -0.217 RESID 83 (W): H 9.365 9.365 8.859 0.506 RESID 84 (N): N 118.259 118.259 117.335 0.924 RESID 84 (N): HA 4.617 4.617 3.983 0.634 RESID 84 (N): C 177.349 177.349 176.911 0.438 RESID 84 (N): CA 57.110 57.110 57.018 0.092 RESID 84 (N): CB 39.230 39.230 38.097 1.133 RESID 84 (N): H 9.144 9.144 8.161 0.983 RESID 85 (Q): N 116.239 116.239 118.729 -2.490 RESID 85 (Q): HA 4.005 4.005 4.090 -0.085 RESID 85 (Q): C 179.442 179.442 178.389 1.053 RESID 85 (Q): CA 58.775 58.775 58.400 0.375 RESID 85 (Q): CB 27.824 27.824 28.418 -0.594 RESID 85 (Q): H 7.498 7.498 7.458 0.040 RESID 86 (L): N 121.605 121.605 120.034 1.571 RESID 86 (L): HA 4.040 4.040 4.059 -0.019 RESID 86 (L): C 179.299 179.299 178.356 0.943 RESID 86 (L): CA 57.983 57.983 57.220 0.763 RESID 86 (L): CB 41.896 41.896 41.793 0.103 RESID 86 (L): H 8.166 8.166 7.820 0.346 RESID 87 (M): N 117.886 117.886 115.556 2.330 RESID 87 (M): HA 3.750 3.750 4.362 -0.612 RESID 87 (M): C 177.891 177.891 178.067 -0.176 RESID 87 (M): CA 59.509 59.509 58.764 0.745 RESID 87 (M): CB 34.881 34.881 33.650 1.231 RESID 87 (M): H 8.212 8.212 7.765 0.447 RESID 88 (L): N 117.541 117.541 113.554 3.987 RESID 88 (L): HA 4.059 4.059 4.397 -0.338 RESID 88 (L): C 179.033 179.033 177.955 1.078 RESID 88 (L): CA 57.182 57.182 56.217 0.965 RESID 88 (L): CB 42.400 42.400 41.866 0.534 RESID 88 (L): H 7.893 7.893 8.132 -0.239 RESID 89 (S): N 113.194 113.194 115.052 -1.858 RESID 89 (S): HA 4.036 4.036 4.319 -0.283 RESID 89 (S): C 174.880 174.880 175.322 -0.442 RESID 89 (S): CA 59.957 59.957 59.283 0.674 RESID 89 (S): CB 63.956 63.956 63.687 0.269 RESID 89 (S): H 7.951 7.951 7.851 0.100 RESID 90 (R): N 121.967 121.967 121.723 0.244 RESID 90 (R): HA 4.705 4.705 4.214 0.491 RESID 90 (R): C 175.626 175.626 175.231 0.395 RESID 90 (R): CA 53.937 53.937 57.263 -3.326 RESID 90 (R): CB 29.589 29.589 29.411 0.178 RESID 90 (R): H 7.913 7.913 7.478 0.435 RESID 91 (S): N 117.139 117.139 118.610 -1.471 RESID 91 (S): C 173.346 173.346 173.246 0.100 RESID 91 (S): CA 57.077 57.077 59.410 -2.333 RESID 91 (S): CB 63.455 63.455 61.714 1.741 RESID 91 (S): H 7.731 7.731 8.229 -0.498 RESID 92 (P): HA 4.423 4.423 4.450 -0.027 RESID 92 (P): CA 63.392 63.392 64.163 -0.771 RESID 92 (P): CB 31.895 31.895 32.105 -0.210 N HA C CA CB H RESID 16 (R): -3.237 -0.154 ----- 0.540 0.056 -0.385 RESID 17 (H): 0.324 0.018 ----- 1.691 -1.058 -0.405 RESID 18 (A): -0.460 -0.028 2.023 -0.114 0.608 0.693 RESID 19 (A): 3.241 0.156 ----- 0.916 -0.262 0.244 RESID 20 (D): -0.372 0.615 ----- -0.180 1.264 -0.125 RESID 21 (Y): -0.085 -0.062 -1.084 0.518 0.340 0.063 RESID 22 (Q): 0.197 -0.073 -0.022 -0.016 -0.798 0.471 RESID 23 (Q): -1.191 -0.078 -0.733 1.101 0.242 0.416 RESID 24 (L): 0.113 -0.122 ----- -0.075 0.033 -0.766 RESID 25 (R): -0.539 -0.308 -1.257 0.762 0.221 0.372 RESID 26 (E): -3.457 -0.251 ----- 0.756 -0.306 0.833 RESID 27 (R): -1.541 0.067 0.304 0.725 0.422 -0.096 RESID 28 (L): 2.274 0.021 -0.017 0.094 1.159 0.569 RESID 29 (I): 0.520 -0.298 0.295 1.841 0.419 0.328 RESID 30 (Q): -0.888 0.114 1.870 -0.149 0.207 -0.380 RESID 31 (E): 2.853 -0.209 0.517 1.918 0.351 1.115 RESID 32 (L): -2.196 0.007 -0.936 -0.597 -1.084 0.226 RESID 33 (N): 0.126 0.044 0.054 0.021 -0.911 -0.022 RESID 34 (L): -1.454 0.063 2.101 0.404 -0.642 -0.192 RESID 35 (T): 1.700 0.020 ----- 1.511 -0.954 0.209 RESID 36 (P): ----- -0.164 ----- 1.007 -0.045 ----- RESID 37 (Q): -3.359 -0.173 ----- 0.751 0.318 -0.561 RESID 38 (Q): -1.031 -0.221 0.902 1.747 1.633 -0.346 RESID 39 (L): 1.783 -0.047 ----- 0.515 -1.412 -0.088 RESID 40 (H): 5.622 0.018 ----- -0.738 1.256 -0.294 RESID 42 (E): -4.766 0.297 ----- -1.763 0.435 0.137 RESID 43 (S): 2.310 -0.414 ----- 2.618 -1.713 -0.099 RESID 44 (N): 3.934 -0.670 -0.433 0.992 -0.442 0.034 RESID 45 (L): 1.925 -0.441 ----- 0.564 0.456 0.414 RESID 46 (I): 2.647 0.191 3.706 2.479 0.268 -1.361 RESID 47 (Q): 2.991 -0.288 2.238 1.791 -1.920 0.552 RESID 48 (A): -3.905 -0.418 0.180 1.956 -2.296 0.123 RESID 49 (G): -3.952 ----- 0.965 -0.514 ----- -0.952 RESID 50 (L): -4.586 -0.545 -1.678 1.784 -3.112 0.784 RESID 54 (R): -1.266 0.430 1.707 0.886 0.312 -0.207 RESID 55 (L): 0.937 0.184 ----- 0.066 0.154 0.918 RESID 56 (M): 2.397 0.140 ----- 0.659 0.730 -0.098 RESID 57 (R): -1.333 0.305 ----- -0.018 -0.388 -0.048 RESID 58 (W): 1.954 0.504 ----- 1.791 -0.927 0.433 RESID 59 (L): 4.265 0.475 ----- 0.659 -0.032 0.263 RESID 60 (H): 1.460 0.014 ----- 0.973 -0.976 0.166 RESID 61 (W): -0.095 -0.189 ----- 1.295 -0.643 0.108 RESID 62 (F): 8.143 -0.138 ----- 5.972 1.162 2.127 RESID 63 (R): -4.663 0.212 3.033 0.283 0.071 0.601 RESID 64 (K): 4.003 -0.074 -0.312 0.417 0.211 0.967 RESID 65 (N): 0.011 -0.206 -1.842 0.440 0.017 -0.819 RESID 66 (G): -2.179 ----- ----- 0.654 ----- -0.726 RESID 67 (Y): -0.144 0.103 ----- -1.665 -0.758 0.775 RESID 68 (R): 0.828 -0.333 0.046 0.411 -0.764 -0.566 RESID 69 (L): 2.810 -0.592 0.300 -0.305 -0.847 -0.573 RESID 70 (T): -6.802 0.121 ----- -1.208 1.963 -1.436 RESID 71 (L): 0.937 -0.452 -0.355 1.038 0.956 0.330 RESID 72 (R): -4.561 -0.503 0.819 -0.244 -0.428 -0.315 RESID 73 (E): -1.622 -0.195 ----- -0.776 1.157 -1.307 RESID 74 (L): -1.473 -0.008 -0.139 0.501 1.495 -0.123 RESID 75 (Y): -2.669 -0.418 -1.052 -0.093 1.708 0.491 RESID 76 (A): -2.420 -0.316 0.613 0.486 -1.076 -0.037 RESID 77 (A): -2.691 ----- -0.618 -0.262 -0.595 -1.068 RESID 78 (P): ----- -0.049 ----- -1.393 -3.907 ----- RESID 79 (T): -0.985 -0.321 -1.763 -1.676 -0.383 0.043 RESID 80 (L): 0.230 -0.382 ----- 0.780 0.452 1.174 RESID 81 (A): -3.890 0.115 2.219 -0.203 0.179 0.694 RESID 82 (A): 1.746 -0.241 2.165 0.921 0.186 0.379 RESID 83 (W): 3.880 0.177 0.377 0.161 -0.217 0.506 RESID 84 (N): 0.924 0.634 0.438 0.092 1.133 0.983 RESID 85 (Q): -2.490 -0.085 1.053 0.375 -0.594 0.040 RESID 86 (L): 1.571 -0.019 0.943 0.763 0.103 0.346 RESID 87 (M): 2.330 -0.612 -0.176 0.745 1.231 0.447 RESID 88 (L): 3.987 -0.338 1.078 0.965 0.534 -0.239 RESID 89 (S): -1.858 -0.283 -0.442 0.674 0.269 0.100 RESID 90 (R): 0.244 0.491 0.395 -3.326 0.178 0.435 RESID 91 (S): -1.471 ----- 0.100 -2.333 1.741 -0.498 RESID 92 (P): ----- -0.027 ----- -0.771 -0.210 ----- DATA CS_STAT_INFO N RMS: 2.759 ppm Count: 71 Average Difference: 0.077 +/- 2.777 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 74 Average Difference: 0.060 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 1.297 ppm Count: 45 Average Difference: -0.407 +/- 1.245 ppm DATA CS_STAT_INFO CA RMS: 1.312 ppm Count: 74 Average Difference: -0.445 +/- 1.243 ppm DATA CS_STAT_INFO CB RMS: 1.053 ppm Count: 72 Average Difference: 0.065 +/- 1.059 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 71 Average Difference: -0.083 +/- 0.627 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.829 119.829 116.471 3.358 RESID 15 (N): HA 4.728 4.728 4.738 -0.010 RESID 15 (N): C 175.877 175.877 174.907 0.970 RESID 15 (N): CA 53.570 53.570 52.718 0.852 RESID 15 (N): CB 38.660 38.660 39.877 -1.218 RESID 15 (N): H 8.415 8.415 8.083 0.332 RESID 16 (R): N 122.040 122.040 119.925 2.115 RESID 16 (R): HA 4.218 4.218 4.235 -0.017 RESID 16 (R): CA 57.723 57.723 58.554 -0.831 RESID 16 (R): CB 30.262 30.262 30.074 0.188 RESID 16 (R): H 8.338 8.338 8.776 -0.438 RESID 17 (H): N 118.569 118.569 118.334 0.235 RESID 17 (H): HA 4.575 4.575 4.676 -0.101 RESID 17 (H): CA 58.376 58.376 56.967 1.409 RESID 17 (H): CB 30.352 30.352 30.468 -0.116 RESID 17 (H): H 8.390 8.390 8.398 -0.008 RESID 18 (A): N 122.055 122.055 122.255 -0.200 RESID 18 (A): HA 4.188 4.188 4.339 -0.151 RESID 18 (A): C 179.956 179.956 178.997 0.959 RESID 18 (A): CA 54.286 54.286 53.839 0.447 RESID 18 (A): CB 18.815 18.815 18.384 0.431 RESID 18 (A): H 8.427 8.427 8.467 -0.040 RESID 19 (A): N 122.616 122.616 122.520 0.096 RESID 19 (A): HA 4.276 4.276 4.059 0.217 RESID 19 (A): CA 55.050 55.050 54.428 0.621 RESID 19 (A): CB 18.336 18.336 18.276 0.061 RESID 19 (A): H 8.397 8.397 7.903 0.494 RESID 20 (D): N 118.761 118.761 119.318 -0.557 RESID 20 (D): HA 4.832 4.832 4.391 0.441 RESID 20 (D): CA 56.649 56.649 57.364 -0.715 RESID 20 (D): CB 40.145 40.145 40.862 -0.717 RESID 20 (D): H 8.305 8.305 7.731 0.574 RESID 21 (Y): N 120.921 120.921 119.452 1.469 RESID 21 (Y): HA 4.055 4.055 4.221 -0.166 RESID 21 (Y): C 176.215 176.215 177.890 -1.675 RESID 21 (Y): CA 61.890 61.890 61.653 0.237 RESID 21 (Y): CB 38.556 38.556 38.432 0.124 RESID 21 (Y): H 8.662 8.662 8.120 0.542 RESID 22 (Q): N 117.709 117.709 116.515 1.194 RESID 22 (Q): HA 3.830 3.830 4.125 -0.295 RESID 22 (Q): C 178.263 178.263 178.843 -0.580 RESID 22 (Q): CA 59.121 59.121 58.952 0.169 RESID 22 (Q): CB 27.518 27.518 28.005 -0.487 RESID 22 (Q): H 8.230 8.230 7.894 0.336 RESID 23 (Q): N 118.536 118.536 118.719 -0.183 RESID 23 (Q): HA 4.098 4.098 4.394 -0.296 RESID 23 (Q): C 177.480 177.480 178.527 -1.047 RESID 23 (Q): CA 59.071 59.071 57.584 1.487 RESID 23 (Q): CB 28.888 28.888 28.701 0.187 RESID 23 (Q): H 7.998 7.998 7.736 0.262 RESID 24 (L): N 121.913 121.913 121.719 0.194 RESID 24 (L): HA 3.439 3.439 3.467 -0.028 RESID 24 (L): CA 58.095 58.095 57.946 0.149 RESID 24 (L): CB 41.718 41.718 41.790 -0.072 RESID 24 (L): H 8.015 8.015 8.322 -0.307 RESID 25 (R): N 116.667 116.667 118.078 -1.411 RESID 25 (R): HA 3.397 3.397 3.840 -0.443 RESID 25 (R): C 177.480 177.480 178.940 -1.460 RESID 25 (R): CA 60.240 60.240 58.648 1.592 RESID 25 (R): CB 29.861 29.861 29.105 0.756 RESID 25 (R): H 7.973 7.973 8.345 -0.372 RESID 26 (E): N 115.926 115.926 118.598 -2.672 RESID 26 (E): HA 3.830 3.830 3.996 -0.166 RESID 26 (E): CA 59.525 59.525 59.249 0.276 RESID 26 (E): CB 29.410 29.410 29.102 0.307 RESID 26 (E): H 8.145 8.145 7.747 0.398 RESID 27 (R): N 118.785 118.785 117.462 1.323 RESID 27 (R): HA 4.141 4.141 4.347 -0.206 RESID 27 (R): C 179.270 179.270 178.922 0.348 RESID 27 (R): CA 59.030 59.030 58.200 0.829 RESID 27 (R): CB 30.091 30.091 30.103 -0.012 RESID 27 (R): H 8.265 8.265 7.534 0.731 RESID 28 (L): N 122.113 122.113 121.091 1.022 RESID 28 (L): HA 4.101 4.101 4.347 -0.246 RESID 28 (L): C 178.766 178.766 178.994 -0.228 RESID 28 (L): CA 58.589 58.589 58.026 0.563 RESID 28 (L): CB 42.536 42.536 41.930 0.606 RESID 28 (L): H 8.384 8.384 7.581 0.803 RESID 29 (I): N 117.570 117.570 118.984 -1.414 RESID 29 (I): HA 3.340 3.340 3.686 -0.346 RESID 29 (I): C 177.984 177.984 178.061 -0.077 RESID 29 (I): CA 66.197 66.197 64.216 1.981 RESID 29 (I): CB 37.796 37.796 37.197 0.599 RESID 29 (I): H 7.905 7.905 7.511 0.394 RESID 30 (Q): N 116.386 116.386 118.158 -1.772 RESID 30 (Q): HA 4.161 4.161 4.056 0.105 RESID 30 (Q): C 179.376 179.376 177.631 1.745 RESID 30 (Q): CA 58.432 58.432 58.598 -0.166 RESID 30 (Q): CB 28.722 28.722 28.319 0.403 RESID 30 (Q): H 7.282 7.282 7.936 -0.654 RESID 31 (E): N 120.289 120.289 117.346 2.943 RESID 31 (E): HA 4.030 4.030 4.243 -0.213 RESID 31 (E): C 178.395 178.395 177.951 0.444 RESID 31 (E): CA 59.393 59.393 57.505 1.888 RESID 31 (E): CB 30.477 30.477 30.238 0.239 RESID 31 (E): H 8.811 8.811 7.714 1.097 RESID 32 (L): N 115.140 115.140 118.099 -2.959 RESID 32 (L): HA 4.382 4.382 4.287 0.095 RESID 32 (L): C 176.138 176.138 177.557 -1.419 RESID 32 (L): CA 54.115 54.115 55.433 -1.318 RESID 32 (L): CB 41.350 41.350 42.509 -1.159 RESID 32 (L): H 8.104 8.104 8.157 -0.053 RESID 33 (N): N 116.740 116.740 115.608 1.132 RESID 33 (N): HA 4.451 4.451 4.405 0.046 RESID 33 (N): C 174.288 174.288 174.115 0.173 RESID 33 (N): CA 53.952 53.952 54.150 -0.198 RESID 33 (N): CB 36.926 36.926 37.604 -0.678 RESID 33 (N): H 7.790 7.790 7.982 -0.192 RESID 34 (L): N 117.167 117.167 113.429 3.738 RESID 34 (L): HA 4.807 4.807 4.914 -0.107 RESID 34 (L): C 176.540 176.540 175.375 1.165 RESID 34 (L): CA 53.113 53.113 52.922 0.191 RESID 34 (L): CB 44.723 44.723 44.264 0.459 RESID 34 (L): H 7.743 7.743 7.517 0.226 RESID 35 (T): N 110.801 110.801 107.627 3.174 RESID 35 (T): HA 4.806 4.806 4.571 0.235 RESID 35 (T): CA 59.532 59.532 60.023 -0.491 RESID 35 (T): CB 68.634 68.634 68.648 -0.014 RESID 35 (T): H 7.991 7.991 8.063 -0.072 RESID 36 (P): HA 4.077 4.077 4.180 -0.103 RESID 36 (P): CA 65.653 65.653 64.976 0.677 RESID 36 (P): CB 31.762 31.762 31.834 -0.073 RESID 37 (Q): N 112.861 112.861 113.211 -0.350 RESID 37 (Q): HA 4.097 4.097 4.250 -0.153 RESID 37 (Q): CA 57.896 57.896 56.838 1.058 RESID 37 (Q): CB 27.971 27.971 29.081 -1.110 RESID 37 (Q): H 7.998 7.998 7.943 0.055 RESID 38 (Q): N 116.463 116.463 116.866 -0.403 RESID 38 (Q): HA 4.184 4.184 4.282 -0.098 RESID 38 (Q): C 175.595 175.595 176.140 -0.545 RESID 38 (Q): CA 56.420 56.420 55.308 1.112 RESID 38 (Q): CB 31.149 31.149 29.566 1.583 RESID 38 (Q): H 7.654 7.654 7.953 -0.299 RESID 39 (L): N 120.715 120.715 119.717 0.998 RESID 39 (L): HA 4.379 4.379 4.483 -0.104 RESID 39 (L): CA 53.979 53.979 53.478 0.501 RESID 39 (L): CB 41.823 41.823 44.183 -2.360 RESID 39 (L): H 7.268 7.268 7.112 0.156 RESID 40 (H): N 124.732 124.732 125.935 -1.203 RESID 40 (H): HA 4.830 4.830 4.536 0.294 RESID 40 (H): CA 54.768 54.768 56.264 -1.496 RESID 40 (H): CB 31.330 31.330 28.146 3.184 RESID 40 (H): H 8.170 8.170 8.619 -0.449 RESID 42 (E): N 113.740 113.740 116.518 -2.778 RESID 42 (E): HA 4.543 4.543 4.307 0.236 RESID 42 (E): CA 55.317 55.317 56.608 -1.291 RESID 42 (E): CB 29.196 29.196 29.564 -0.368 RESID 42 (E): H 8.805 8.805 8.637 0.168 RESID 43 (S): N 118.020 118.020 114.620 3.400 RESID 43 (S): HA 4.088 4.088 4.567 -0.479 RESID 43 (S): CA 60.206 60.206 56.554 3.652 RESID 43 (S): CB 62.807 62.807 65.935 -3.128 RESID 43 (S): H 7.472 7.472 7.442 0.030 RESID 44 (N): N 123.274 123.274 121.233 2.041 RESID 44 (N): HA 4.394 4.394 4.745 -0.351 RESID 44 (N): C 176.885 176.885 177.523 -0.638 RESID 44 (N): CA 54.003 54.003 54.170 -0.167 RESID 44 (N): CB 38.449 38.449 37.601 0.848 RESID 44 (N): H 8.800 8.800 8.695 0.105 RESID 45 (L): N 128.761 128.761 125.358 3.403 RESID 45 (L): HA 3.745 3.745 4.149 -0.404 RESID 45 (L): CA 57.144 57.144 57.538 -0.395 RESID 45 (L): CB 42.295 42.295 42.023 0.272 RESID 45 (L): H 9.382 9.382 8.814 0.568 RESID 46 (I): N 119.381 119.381 114.496 4.885 RESID 46 (I): HA 4.263 4.263 4.354 -0.091 RESID 46 (I): C 180.905 180.905 177.278 3.627 RESID 46 (I): CA 63.686 63.686 61.047 2.639 RESID 46 (I): CB 36.706 36.706 36.623 0.083 RESID 46 (I): H 7.672 7.672 8.281 -0.609 RESID 47 (Q): N 121.800 121.800 116.770 5.030 RESID 47 (Q): HA 4.003 4.003 4.413 -0.410 RESID 47 (Q): C 177.706 177.706 175.574 2.132 RESID 47 (Q): CA 58.241 58.241 56.259 1.982 RESID 47 (Q): CB 28.030 28.030 30.140 -2.110 RESID 47 (Q): H 8.157 8.157 7.689 0.468 RESID 48 (A): N 117.705 117.705 121.942 -4.237 RESID 48 (A): HA 4.267 4.267 4.678 -0.411 RESID 48 (A): C 176.646 176.646 176.448 0.198 RESID 48 (A): CA 52.724 52.724 50.222 2.502 RESID 48 (A): CB 18.615 18.615 21.366 -2.751 RESID 48 (A): H 7.441 7.441 7.350 0.091 RESID 49 (G): N 102.970 102.970 108.043 -5.073 RESID 49 (G): C 174.493 174.493 174.182 0.311 RESID 49 (G): CA 44.972 44.972 45.260 -0.288 RESID 49 (G): H 7.459 7.459 8.641 -1.182 RESID 50 (L): N 123.062 123.062 125.554 -2.492 RESID 50 (L): HA 4.251 4.251 4.842 -0.591 RESID 50 (L): C 173.497 173.497 174.202 -0.705 RESID 50 (L): CA 56.214 56.214 54.811 1.403 RESID 50 (L): CB 41.778 41.778 45.997 -4.219 RESID 50 (L): H 8.543 8.543 7.716 0.827 RESID 54 (R): N 121.206 121.206 121.714 -0.508 RESID 54 (R): HA 4.091 4.091 3.802 0.289 RESID 54 (R): C 179.604 179.604 177.481 2.123 RESID 54 (R): CA 59.590 59.590 58.482 1.108 RESID 54 (R): CB 30.619 30.619 30.307 0.312 RESID 54 (R): H 8.456 8.456 8.628 -0.172 RESID 55 (L): N 121.118 121.118 120.296 0.822 RESID 55 (L): HA 4.390 4.390 4.342 0.048 RESID 55 (L): CA 59.006 59.006 58.043 0.963 RESID 55 (L): CB 41.668 41.668 41.742 -0.074 RESID 55 (L): H 9.057 9.057 8.170 0.887 RESID 56 (M): N 118.071 118.071 114.633 3.438 RESID 56 (M): HA 4.282 4.282 4.211 0.071 RESID 56 (M): CA 58.015 58.015 56.601 1.414 RESID 56 (M): CB 31.403 31.403 30.695 0.708 RESID 56 (M): H 7.954 7.954 7.955 -0.001 RESID 57 (R): N 119.697 119.697 121.128 -1.431 RESID 57 (R): HA 4.098 4.098 3.755 0.343 RESID 57 (R): CA 59.793 59.793 59.474 0.319 RESID 57 (R): CB 29.477 29.477 29.644 -0.167 RESID 57 (R): H 7.616 7.616 7.480 0.136 RESID 58 (W): N 121.853 121.853 119.628 2.225 RESID 58 (W): HA 4.469 4.469 3.972 0.497 RESID 58 (W): CA 61.003 61.003 58.734 2.269 RESID 58 (W): CB 28.280 28.280 29.279 -0.999 RESID 58 (W): H 8.228 8.228 7.124 1.104 RESID 59 (L): N 121.724 121.724 119.050 2.674 RESID 59 (L): HA 4.263 4.263 3.721 0.542 RESID 59 (L): CA 58.987 58.987 58.232 0.755 RESID 59 (L): CB 40.871 40.871 40.834 0.037 RESID 59 (L): H 8.654 8.654 7.926 0.728 RESID 60 (H): N 117.030 117.030 113.680 3.350 RESID 60 (H): HA 4.377 4.377 4.315 0.062 RESID 60 (H): CA 59.804 59.804 58.062 1.742 RESID 60 (H): CB 29.929 29.929 29.728 0.201 RESID 60 (H): H 7.916 7.916 7.677 0.239 RESID 61 (W): N 123.142 123.142 122.890 0.252 RESID 61 (W): HA 4.013 4.013 4.170 -0.157 RESID 61 (W): CA 62.607 62.607 61.177 1.430 RESID 61 (W): CB 28.767 28.767 29.287 -0.520 RESID 61 (W): H 8.120 8.120 6.876 1.244 RESID 62 (F): N 120.033 120.033 116.250 3.783 RESID 62 (F): HA 4.195 4.195 4.287 -0.092 RESID 62 (F): CA 63.686 63.686 58.305 5.381 RESID 62 (F): CB 38.673 38.673 37.304 1.369 RESID 62 (F): H 9.446 9.446 7.324 2.122 RESID 63 (R): N 118.582 118.582 122.629 -4.047 RESID 63 (R): HA 4.254 4.254 4.423 -0.169 RESID 63 (R): C 181.343 181.343 178.376 2.967 RESID 63 (R): CA 59.341 59.341 58.500 0.841 RESID 63 (R): CB 29.657 29.657 29.581 0.076 RESID 63 (R): H 8.681 8.681 8.485 0.196 RESID 64 (K): N 122.757 122.757 119.066 3.691 RESID 64 (K): HA 4.029 4.029 4.173 -0.144 RESID 64 (K): C 177.573 177.573 177.463 0.110 RESID 64 (K): CA 58.695 58.695 58.400 0.295 RESID 64 (K): CB 31.428 31.428 32.123 -0.695 RESID 64 (K): H 8.676 8.676 7.622 1.054 RESID 65 (N): N 115.716 115.716 115.972 -0.256 RESID 65 (N): HA 4.538 4.538 4.787 -0.249 RESID 65 (N): C 173.440 173.440 175.766 -2.326 RESID 65 (N): CA 53.719 53.719 53.028 0.692 RESID 65 (N): CB 39.000 39.000 38.835 0.165 RESID 65 (N): H 7.234 7.234 7.932 -0.698 RESID 66 (G): N 105.195 105.195 106.079 -0.884 RESID 66 (G): CA 45.537 45.537 44.856 0.681 RESID 66 (G): H 7.596 7.596 7.800 -0.204 RESID 67 (Y): N 119.719 119.719 121.353 -1.634 RESID 67 (Y): HA 4.554 4.554 4.312 0.242 RESID 67 (Y): CA 57.807 57.807 59.245 -1.438 RESID 67 (Y): CB 38.500 38.500 38.429 0.071 RESID 67 (Y): H 8.237 8.237 7.306 0.931 RESID 68 (R): N 125.606 125.606 125.622 -0.016 RESID 68 (R): HA 4.389 4.389 4.675 -0.286 RESID 68 (R): C 174.559 174.559 174.762 -0.203 RESID 68 (R): CA 55.676 55.676 56.196 -0.520 RESID 68 (R): CB 28.482 28.482 30.256 -1.774 RESID 68 (R): H 8.530 8.530 8.935 -0.405 RESID 69 (L): N 122.142 122.142 126.058 -3.916 RESID 69 (L): HA 4.713 4.713 5.069 -0.356 RESID 69 (L): C 175.706 175.706 176.618 -0.912 RESID 69 (L): CA 53.341 53.341 53.343 -0.002 RESID 69 (L): CB 44.311 44.311 45.997 -1.686 RESID 69 (L): H 7.407 7.407 8.508 -1.101 RESID 70 (T): N 109.735 109.735 114.197 -4.462 RESID 70 (T): HA 4.722 4.722 4.541 0.181 RESID 70 (T): CA 59.424 59.424 60.239 -0.815 RESID 70 (T): CB 72.076 72.076 70.639 1.437 RESID 70 (T): H 8.152 8.152 8.692 -0.540 RESID 71 (L): N 122.488 122.488 120.487 2.001 RESID 71 (L): HA 3.876 3.876 4.193 -0.317 RESID 71 (L): C 178.622 178.622 178.625 -0.003 RESID 71 (L): CA 58.343 58.343 55.526 2.817 RESID 71 (L): CB 41.866 41.866 40.777 1.089 RESID 71 (L): H 8.820 8.820 8.473 0.347 RESID 72 (R): N 115.907 115.907 120.450 -4.543 RESID 72 (R): HA 3.779 3.779 4.037 -0.258 RESID 72 (R): C 178.980 178.980 177.923 1.057 RESID 72 (R): CA 59.258 59.258 59.772 -0.514 RESID 72 (R): CB 29.615 29.615 29.930 -0.315 RESID 72 (R): H 8.268 8.268 7.884 0.384 RESID 73 (E): N 117.413 117.413 118.049 -0.636 RESID 73 (E): HA 3.929 3.929 4.177 -0.248 RESID 73 (E): CA 59.103 59.103 59.024 0.079 RESID 73 (E): CB 29.750 29.750 28.706 1.044 RESID 73 (E): H 7.438 7.438 8.688 -1.250 RESID 74 (L): N 117.442 117.442 119.580 -2.138 RESID 74 (L): HA 3.906 3.906 4.311 -0.405 RESID 74 (L): C 179.405 179.405 178.813 0.592 RESID 74 (L): CA 57.395 57.395 56.568 0.827 RESID 74 (L): CB 41.861 41.861 41.193 0.668 RESID 74 (L): H 7.358 7.358 7.230 0.128 RESID 75 (Y): N 115.237 115.237 118.568 -3.331 RESID 75 (Y): HA 4.036 4.036 4.331 -0.295 RESID 75 (Y): C 176.882 176.882 177.956 -1.074 RESID 75 (Y): CA 60.229 60.229 60.272 -0.043 RESID 75 (Y): CB 39.484 39.484 38.375 1.109 RESID 75 (Y): H 8.088 8.088 7.572 0.516 RESID 76 (A): N 118.861 118.861 120.473 -1.612 RESID 76 (A): HA 3.948 3.948 4.260 -0.312 RESID 76 (A): C 178.170 178.170 177.533 0.637 RESID 76 (A): CA 54.270 54.270 53.690 0.580 RESID 76 (A): CB 18.494 18.494 19.768 -1.274 RESID 76 (A): H 7.793 7.793 8.114 -0.321 RESID 77 (A): N 116.989 116.989 120.105 -3.116 RESID 77 (A): C 173.807 173.807 174.536 -0.729 RESID 77 (A): CA 49.652 49.652 49.711 -0.059 RESID 77 (A): CB 19.173 19.173 19.950 -0.777 RESID 77 (A): H 6.639 6.639 7.786 -1.147 RESID 78 (P): HA 5.017 5.017 5.271 -0.254 RESID 78 (P): CA 61.518 61.518 62.604 -1.086 RESID 78 (P): CB 26.471 26.471 30.501 -4.030 RESID 79 (T): N 111.926 111.926 113.263 -1.337 RESID 79 (T): HA 4.384 4.384 4.529 -0.145 RESID 79 (T): C 172.978 172.978 174.660 -1.682 RESID 79 (T): CA 58.065 58.065 60.181 -2.116 RESID 79 (T): CB 72.268 72.268 72.240 0.028 RESID 79 (T): H 7.665 7.665 7.335 0.330 RESID 80 (L): N 123.225 123.225 124.404 -1.179 RESID 80 (L): HA 3.742 3.742 4.092 -0.350 RESID 80 (L): CA 58.162 58.162 57.877 0.285 RESID 80 (L): CB 41.569 41.569 41.242 0.327 RESID 80 (L): H 9.616 9.616 8.934 0.682 RESID 81 (A): N 119.691 119.691 121.677 -1.986 RESID 81 (A): HA 4.145 4.145 3.654 0.491 RESID 81 (A): C 181.058 181.058 178.693 2.365 RESID 81 (A): CA 54.950 54.950 55.015 -0.065 RESID 81 (A): CB 18.381 18.381 17.723 0.658 RESID 81 (A): H 8.820 8.820 8.837 -0.017 RESID 82 (A): N 122.226 122.226 120.477 1.749 RESID 82 (A): HA 4.220 4.220 4.223 -0.003 RESID 82 (A): C 181.840 181.840 179.892 1.948 RESID 82 (A): CA 54.843 54.843 54.547 0.296 RESID 82 (A): CB 19.041 19.041 18.486 0.555 RESID 82 (A): H 8.251 8.251 7.444 0.806 RESID 83 (W): N 123.378 123.378 119.199 4.179 RESID 83 (W): HA 4.535 4.535 4.426 0.109 RESID 83 (W): C 178.554 178.554 178.523 0.031 RESID 83 (W): CA 59.569 59.569 58.033 1.536 RESID 83 (W): CB 28.215 28.215 28.319 -0.104 RESID 83 (W): H 9.365 9.365 8.205 1.160 RESID 84 (N): N 118.259 118.259 118.830 -0.571 RESID 84 (N): HA 4.617 4.617 4.335 0.282 RESID 84 (N): C 177.349 177.349 176.972 0.377 RESID 84 (N): CA 57.110 57.110 56.708 0.402 RESID 84 (N): CB 39.230 39.230 38.053 1.177 RESID 84 (N): H 9.144 9.144 8.456 0.688 RESID 85 (Q): N 116.239 116.239 120.132 -3.893 RESID 85 (Q): HA 4.005 4.005 4.077 -0.072 RESID 85 (Q): C 179.442 179.442 178.341 1.101 RESID 85 (Q): CA 58.775 58.775 58.680 0.095 RESID 85 (Q): CB 27.824 27.824 28.677 -0.853 RESID 85 (Q): H 7.498 7.498 7.459 0.039 RESID 86 (L): N 121.605 121.605 118.955 2.650 RESID 86 (L): HA 4.040 4.040 3.989 0.051 RESID 86 (L): C 179.299 179.299 178.614 0.685 RESID 86 (L): CA 57.983 57.983 57.358 0.625 RESID 86 (L): CB 41.896 41.896 41.719 0.177 RESID 86 (L): H 8.166 8.166 7.993 0.173 RESID 87 (M): N 117.886 117.886 116.377 1.509 RESID 87 (M): HA 3.750 3.750 4.096 -0.346 RESID 87 (M): C 177.891 177.891 178.766 -0.875 RESID 87 (M): CA 59.509 59.509 58.785 0.724 RESID 87 (M): CB 34.881 34.881 33.129 1.752 RESID 87 (M): H 8.212 8.212 7.451 0.761 RESID 88 (L): N 117.541 117.541 114.065 3.476 RESID 88 (L): HA 4.059 4.059 4.543 -0.484 RESID 88 (L): C 179.033 179.033 178.000 1.033 RESID 88 (L): CA 57.182 57.182 56.790 0.392 RESID 88 (L): CB 42.400 42.400 41.948 0.452 RESID 88 (L): H 7.893 7.893 7.933 -0.040 RESID 89 (S): N 113.194 113.194 114.920 -1.726 RESID 89 (S): HA 4.036 4.036 4.683 -0.647 RESID 89 (S): C 174.880 174.880 174.799 0.081 RESID 89 (S): CA 59.957 59.957 57.554 2.403 RESID 89 (S): CB 63.956 63.956 63.110 0.846 RESID 89 (S): H 7.951 7.951 8.225 -0.274 RESID 90 (R): N 121.967 121.967 123.438 -1.471 RESID 90 (R): HA 4.705 4.705 4.239 0.466 RESID 90 (R): C 175.626 175.626 175.474 0.152 RESID 90 (R): CA 53.937 53.937 55.498 -1.561 RESID 90 (R): CB 29.589 29.589 28.360 1.229 RESID 90 (R): H 7.913 7.913 7.890 0.023 RESID 91 (S): N 117.139 117.139 116.793 0.346 RESID 91 (S): C 173.346 173.346 174.055 -0.709 RESID 91 (S): CA 57.077 57.077 60.316 -3.239 RESID 91 (S): CB 63.455 63.455 61.732 1.723 RESID 91 (S): H 7.731 7.731 8.225 -0.494 RESID 92 (P): HA 4.423 4.423 4.499 -0.076 RESID 92 (P): CA 63.392 63.392 63.812 -0.420 RESID 92 (P): CB 31.895 31.895 32.045 -0.150 N HA C CA CB H RESID 16 (R): 2.115 -0.017 ----- -0.831 0.188 -0.438 RESID 17 (H): 0.235 -0.101 ----- 1.409 -0.116 -0.008 RESID 18 (A): -0.200 -0.151 0.959 0.447 0.431 -0.040 RESID 19 (A): 0.096 0.217 ----- 0.621 0.061 0.494 RESID 20 (D): -0.557 0.441 ----- -0.715 -0.717 0.574 RESID 21 (Y): 1.469 -0.166 -1.675 0.237 0.124 0.542 RESID 22 (Q): 1.194 -0.295 -0.580 0.169 -0.487 0.336 RESID 23 (Q): -0.183 -0.296 -1.047 1.487 0.187 0.262 RESID 24 (L): 0.194 -0.028 ----- 0.149 -0.072 -0.307 RESID 25 (R): -1.411 -0.443 -1.460 1.592 0.756 -0.372 RESID 26 (E): -2.672 -0.166 ----- 0.276 0.307 0.398 RESID 27 (R): 1.323 -0.206 0.348 0.829 -0.012 0.731 RESID 28 (L): 1.022 -0.246 -0.228 0.563 0.606 0.803 RESID 29 (I): -1.414 -0.346 -0.077 1.981 0.599 0.394 RESID 30 (Q): -1.772 0.105 1.745 -0.166 0.403 -0.654 RESID 31 (E): 2.943 -0.213 0.444 1.888 0.239 1.097 RESID 32 (L): -2.959 0.095 -1.419 -1.318 -1.159 -0.053 RESID 33 (N): 1.132 0.046 0.173 -0.198 -0.678 -0.192 RESID 34 (L): 3.738 -0.107 1.165 0.191 0.459 0.226 RESID 35 (T): 3.174 0.235 ----- -0.491 -0.014 -0.072 RESID 36 (P): ----- -0.103 ----- 0.677 -0.073 ----- RESID 37 (Q): -0.350 -0.153 ----- 1.058 -1.110 0.055 RESID 38 (Q): -0.403 -0.098 -0.545 1.112 1.583 -0.299 RESID 39 (L): 0.998 -0.104 ----- 0.501 -2.360 0.156 RESID 40 (H): -1.203 0.294 ----- -1.496 3.184 -0.449 RESID 42 (E): -2.778 0.236 ----- -1.291 -0.368 0.168 RESID 43 (S): 3.400 -0.479 ----- 3.652 -3.128 0.030 RESID 44 (N): 2.041 -0.351 -0.638 -0.167 0.848 0.105 RESID 45 (L): 3.403 -0.404 ----- -0.395 0.272 0.568 RESID 46 (I): 4.885 -0.091 3.627 2.639 0.083 -0.609 RESID 47 (Q): 5.030 -0.410 2.132 1.982 -2.110 0.468 RESID 48 (A): -4.237 -0.411 0.198 2.502 -2.751 0.091 RESID 49 (G): -5.073 ----- 0.311 -0.288 ----- -1.182 RESID 50 (L): -2.492 -0.591 -0.705 1.403 -4.219 0.827 RESID 54 (R): -0.508 0.289 2.123 1.108 0.312 -0.172 RESID 55 (L): 0.822 0.048 ----- 0.963 -0.074 0.887 RESID 56 (M): 3.438 0.071 ----- 1.414 0.708 -0.001 RESID 57 (R): -1.431 0.343 ----- 0.319 -0.167 0.136 RESID 58 (W): 2.225 0.497 ----- 2.269 -0.999 1.104 RESID 59 (L): 2.674 0.542 ----- 0.755 0.037 0.728 RESID 60 (H): 3.350 0.062 ----- 1.742 0.201 0.239 RESID 61 (W): 0.252 -0.157 ----- 1.430 -0.520 1.244 RESID 62 (F): 3.783 -0.092 ----- 5.381 1.369 2.122 RESID 63 (R): -4.047 -0.169 2.967 0.841 0.076 0.196 RESID 64 (K): 3.691 -0.144 0.110 0.295 -0.695 1.054 RESID 65 (N): -0.256 -0.249 -2.326 0.692 0.165 -0.698 RESID 66 (G): -0.884 ----- ----- 0.681 ----- -0.204 RESID 67 (Y): -1.634 0.242 ----- -1.438 0.071 0.931 RESID 68 (R): -0.016 -0.286 -0.203 -0.520 -1.774 -0.405 RESID 69 (L): -3.916 -0.356 -0.912 -0.002 -1.686 -1.101 RESID 70 (T): -4.462 0.181 ----- -0.815 1.437 -0.540 RESID 71 (L): 2.001 -0.317 -0.003 2.817 1.089 0.347 RESID 72 (R): -4.543 -0.258 1.057 -0.514 -0.315 0.384 RESID 73 (E): -0.636 -0.248 ----- 0.079 1.044 -1.250 RESID 74 (L): -2.138 -0.405 0.592 0.827 0.668 0.128 RESID 75 (Y): -3.331 -0.295 -1.074 -0.043 1.109 0.516 RESID 76 (A): -1.612 -0.312 0.637 0.580 -1.274 -0.321 RESID 77 (A): -3.116 ----- -0.729 -0.059 -0.777 -1.147 RESID 78 (P): ----- -0.254 ----- -1.086 -4.030 ----- RESID 79 (T): -1.337 -0.145 -1.682 -2.116 0.028 0.330 RESID 80 (L): -1.179 -0.350 ----- 0.285 0.327 0.682 RESID 81 (A): -1.986 0.491 2.365 -0.065 0.658 -0.017 RESID 82 (A): 1.749 -0.003 1.948 0.296 0.555 0.806 RESID 83 (W): 4.179 0.109 0.031 1.536 -0.104 1.160 RESID 84 (N): -0.571 0.282 0.377 0.402 1.177 0.688 RESID 85 (Q): -3.893 -0.072 1.101 0.095 -0.853 0.039 RESID 86 (L): 2.650 0.051 0.685 0.625 0.177 0.173 RESID 87 (M): 1.509 -0.346 -0.875 0.724 1.752 0.761 RESID 88 (L): 3.476 -0.484 1.033 0.392 0.452 -0.040 RESID 89 (S): -1.726 -0.647 0.081 2.403 0.846 -0.274 RESID 90 (R): -1.471 0.466 0.152 -1.561 1.229 0.023 RESID 91 (S): 0.346 ----- -0.709 -3.239 1.723 -0.494 RESID 92 (P): ----- -0.076 ----- -0.420 -0.150 ----- DATA CS_STAT_INFO N RMS: 2.547 ppm Count: 71 Average Difference: -0.077 +/- 2.564 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 74 Average Difference: 0.076 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 1.279 ppm Count: 45 Average Difference: -0.232 +/- 1.272 ppm DATA CS_STAT_INFO CA RMS: 1.405 ppm Count: 74 Average Difference: -0.513 +/- 1.317 ppm DATA CS_STAT_INFO CB RMS: 1.250 ppm Count: 72 Average Difference: 0.090 +/- 1.256 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 71 Average Difference: -0.169 +/- 0.616 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.829 119.829 119.316 0.513 RESID 15 (N): HA 4.728 4.728 4.865 -0.137 RESID 15 (N): C 175.877 175.877 175.032 0.845 RESID 15 (N): CA 53.570 53.570 53.461 0.109 RESID 15 (N): CB 38.660 38.660 40.014 -1.355 RESID 15 (N): H 8.415 8.415 8.085 0.330 RESID 16 (R): N 122.040 122.040 122.329 -0.289 RESID 16 (R): HA 4.218 4.218 4.300 -0.082 RESID 16 (R): CA 57.723 57.723 57.284 0.439 RESID 16 (R): CB 30.262 30.262 30.307 -0.045 RESID 16 (R): H 8.338 8.338 8.637 -0.299 RESID 17 (H): N 118.569 118.569 120.395 -1.826 RESID 17 (H): HA 4.575 4.575 4.369 0.206 RESID 17 (H): CA 58.376 58.376 58.866 -0.490 RESID 17 (H): CB 30.352 30.352 29.808 0.544 RESID 17 (H): H 8.390 8.390 8.143 0.247 RESID 18 (A): N 122.055 122.055 121.952 0.103 RESID 18 (A): HA 4.188 4.188 4.177 0.011 RESID 18 (A): C 179.956 179.956 178.562 1.394 RESID 18 (A): CA 54.286 54.286 54.179 0.107 RESID 18 (A): CB 18.815 18.815 17.888 0.927 RESID 18 (A): H 8.427 8.427 8.401 0.026 RESID 19 (A): N 122.616 122.616 121.538 1.078 RESID 19 (A): HA 4.276 4.276 4.118 0.158 RESID 19 (A): CA 55.050 55.050 54.678 0.372 RESID 19 (A): CB 18.336 18.336 18.436 -0.100 RESID 19 (A): H 8.397 8.397 7.963 0.434 RESID 20 (D): N 118.761 118.761 119.590 -0.829 RESID 20 (D): HA 4.832 4.832 4.508 0.324 RESID 20 (D): CA 56.649 56.649 57.481 -0.832 RESID 20 (D): CB 40.145 40.145 40.512 -0.367 RESID 20 (D): H 8.305 8.305 8.434 -0.129 RESID 21 (Y): N 120.921 120.921 121.288 -0.367 RESID 21 (Y): HA 4.055 4.055 4.125 -0.070 RESID 21 (Y): C 176.215 176.215 177.033 -0.818 RESID 21 (Y): CA 61.890 61.890 61.694 0.196 RESID 21 (Y): CB 38.556 38.556 38.166 0.390 RESID 21 (Y): H 8.662 8.662 7.870 0.792 RESID 22 (Q): N 117.709 117.709 117.032 0.677 RESID 22 (Q): HA 3.830 3.830 3.600 0.230 RESID 22 (Q): C 178.263 178.263 178.510 -0.247 RESID 22 (Q): CA 59.121 59.121 58.850 0.271 RESID 22 (Q): CB 27.518 27.518 28.421 -0.903 RESID 22 (Q): H 8.230 8.230 7.934 0.296 RESID 23 (Q): N 118.536 118.536 119.085 -0.549 RESID 23 (Q): HA 4.098 4.098 4.033 0.065 RESID 23 (Q): C 177.480 177.480 178.523 -1.043 RESID 23 (Q): CA 59.071 59.071 58.528 0.543 RESID 23 (Q): CB 28.888 28.888 28.324 0.564 RESID 23 (Q): H 7.998 7.998 7.575 0.423 RESID 24 (L): N 121.913 121.913 120.928 0.985 RESID 24 (L): HA 3.439 3.439 3.463 -0.024 RESID 24 (L): CA 58.095 58.095 57.810 0.285 RESID 24 (L): CB 41.718 41.718 41.740 -0.022 RESID 24 (L): H 8.015 8.015 8.421 -0.406 RESID 25 (R): N 116.667 116.667 117.399 -0.732 RESID 25 (R): HA 3.397 3.397 3.744 -0.347 RESID 25 (R): C 177.480 177.480 178.568 -1.088 RESID 25 (R): CA 60.240 60.240 59.144 1.096 RESID 25 (R): CB 29.861 29.861 29.146 0.715 RESID 25 (R): H 7.973 7.973 8.103 -0.130 RESID 26 (E): N 115.926 115.926 118.212 -2.286 RESID 26 (E): HA 3.830 3.830 4.082 -0.252 RESID 26 (E): CA 59.525 59.525 58.542 0.983 RESID 26 (E): CB 29.410 29.410 28.847 0.563 RESID 26 (E): H 8.145 8.145 7.550 0.595 RESID 27 (R): N 118.785 118.785 119.851 -1.066 RESID 27 (R): HA 4.141 4.141 4.232 -0.091 RESID 27 (R): C 179.270 179.270 178.848 0.422 RESID 27 (R): CA 59.030 59.030 59.128 -0.098 RESID 27 (R): CB 30.091 30.091 30.058 0.033 RESID 27 (R): H 8.265 8.265 7.661 0.604 RESID 28 (L): N 122.113 122.113 120.019 2.094 RESID 28 (L): HA 4.101 4.101 4.128 -0.027 RESID 28 (L): C 178.766 178.766 178.896 -0.130 RESID 28 (L): CA 58.589 58.589 57.876 0.713 RESID 28 (L): CB 42.536 42.536 41.574 0.962 RESID 28 (L): H 8.384 8.384 7.420 0.964 RESID 29 (I): N 117.570 117.570 118.555 -0.985 RESID 29 (I): HA 3.340 3.340 3.667 -0.327 RESID 29 (I): C 177.984 177.984 178.220 -0.236 RESID 29 (I): CA 66.197 66.197 64.424 1.773 RESID 29 (I): CB 37.796 37.796 37.240 0.556 RESID 29 (I): H 7.905 7.905 7.436 0.469 RESID 30 (Q): N 116.386 116.386 118.053 -1.667 RESID 30 (Q): HA 4.161 4.161 4.019 0.142 RESID 30 (Q): C 179.376 179.376 178.239 1.137 RESID 30 (Q): CA 58.432 58.432 58.764 -0.332 RESID 30 (Q): CB 28.722 28.722 28.296 0.426 RESID 30 (Q): H 7.282 7.282 7.763 -0.481 RESID 31 (E): N 120.289 120.289 117.695 2.594 RESID 31 (E): HA 4.030 4.030 4.223 -0.193 RESID 31 (E): C 178.395 178.395 178.034 0.361 RESID 31 (E): CA 59.393 59.393 57.601 1.792 RESID 31 (E): CB 30.477 30.477 30.090 0.387 RESID 31 (E): H 8.811 8.811 7.732 1.079 RESID 32 (L): N 115.140 115.140 117.790 -2.650 RESID 32 (L): HA 4.382 4.382 4.273 0.109 RESID 32 (L): C 176.138 176.138 177.652 -1.514 RESID 32 (L): CA 54.115 54.115 55.571 -1.456 RESID 32 (L): CB 41.350 41.350 42.575 -1.225 RESID 32 (L): H 8.104 8.104 7.976 0.128 RESID 33 (N): N 116.740 116.740 116.172 0.568 RESID 33 (N): HA 4.451 4.451 4.397 0.054 RESID 33 (N): C 174.288 174.288 174.054 0.234 RESID 33 (N): CA 53.952 53.952 54.457 -0.505 RESID 33 (N): CB 36.926 36.926 37.707 -0.781 RESID 33 (N): H 7.790 7.790 8.110 -0.320 RESID 34 (L): N 117.167 117.167 115.102 2.065 RESID 34 (L): HA 4.807 4.807 4.912 -0.105 RESID 34 (L): C 176.540 176.540 175.461 1.079 RESID 34 (L): CA 53.113 53.113 53.059 0.054 RESID 34 (L): CB 44.723 44.723 43.595 1.128 RESID 34 (L): H 7.743 7.743 7.475 0.268 RESID 35 (T): N 110.801 110.801 108.205 2.596 RESID 35 (T): HA 4.806 4.806 4.598 0.208 RESID 35 (T): CA 59.532 59.532 59.780 -0.248 RESID 35 (T): CB 68.634 68.634 68.564 0.070 RESID 35 (T): H 7.991 7.991 8.088 -0.097 RESID 36 (P): HA 4.077 4.077 4.071 0.006 RESID 36 (P): CA 65.653 65.653 65.606 0.047 RESID 36 (P): CB 31.762 31.762 31.612 0.150 RESID 37 (Q): N 112.861 112.861 114.400 -1.539 RESID 37 (Q): HA 4.097 4.097 4.138 -0.041 RESID 37 (Q): CA 57.896 57.896 57.888 0.008 RESID 37 (Q): CB 27.971 27.971 27.578 0.393 RESID 37 (Q): H 7.998 7.998 8.545 -0.547 RESID 38 (Q): N 116.463 116.463 116.033 0.430 RESID 38 (Q): HA 4.184 4.184 4.357 -0.173 RESID 38 (Q): C 175.595 175.595 176.284 -0.689 RESID 38 (Q): CA 56.420 56.420 55.657 0.763 RESID 38 (Q): CB 31.149 31.149 29.706 1.444 RESID 38 (Q): H 7.654 7.654 8.103 -0.449 RESID 39 (L): N 120.715 120.715 113.656 7.059 RESID 39 (L): HA 4.379 4.379 4.594 -0.215 RESID 39 (L): CA 53.979 53.979 52.404 1.575 RESID 39 (L): CB 41.823 41.823 44.172 -2.349 RESID 39 (L): H 7.268 7.268 7.456 -0.188 RESID 40 (H): N 124.732 124.732 119.707 5.025 RESID 40 (H): HA 4.830 4.830 4.637 0.193 RESID 40 (H): CA 54.768 54.768 55.627 -0.859 RESID 40 (H): CB 31.330 31.330 28.137 3.192 RESID 40 (H): H 8.170 8.170 8.456 -0.286 RESID 42 (E): N 113.740 113.740 116.586 -2.846 RESID 42 (E): HA 4.543 4.543 4.382 0.161 RESID 42 (E): CA 55.317 55.317 55.950 -0.633 RESID 42 (E): CB 29.196 29.196 28.230 0.966 RESID 42 (E): H 8.805 8.805 8.319 0.486 RESID 43 (S): N 118.020 118.020 115.306 2.714 RESID 43 (S): HA 4.088 4.088 4.615 -0.527 RESID 43 (S): CA 60.206 60.206 56.618 3.587 RESID 43 (S): CB 62.807 62.807 64.840 -2.033 RESID 43 (S): H 7.472 7.472 7.787 -0.315 RESID 44 (N): N 123.274 123.274 120.329 2.945 RESID 44 (N): HA 4.394 4.394 4.756 -0.362 RESID 44 (N): C 176.885 176.885 177.470 -0.585 RESID 44 (N): CA 54.003 54.003 54.233 -0.230 RESID 44 (N): CB 38.449 38.449 37.839 0.610 RESID 44 (N): H 8.800 8.800 8.731 0.069 RESID 45 (L): N 128.761 128.761 127.715 1.046 RESID 45 (L): HA 3.745 3.745 4.213 -0.468 RESID 45 (L): CA 57.144 57.144 56.233 0.911 RESID 45 (L): CB 42.295 42.295 41.744 0.551 RESID 45 (L): H 9.382 9.382 8.884 0.498 RESID 46 (I): N 119.381 119.381 116.435 2.946 RESID 46 (I): HA 4.263 4.263 4.104 0.159 RESID 46 (I): C 180.905 180.905 177.119 3.786 RESID 46 (I): CA 63.686 63.686 60.925 2.761 RESID 46 (I): CB 36.706 36.706 36.772 -0.066 RESID 46 (I): H 7.672 7.672 8.099 -0.427 RESID 47 (Q): N 121.800 121.800 117.134 4.666 RESID 47 (Q): HA 4.003 4.003 4.368 -0.365 RESID 47 (Q): C 177.706 177.706 175.525 2.181 RESID 47 (Q): CA 58.241 58.241 56.476 1.765 RESID 47 (Q): CB 28.030 28.030 30.101 -2.071 RESID 47 (Q): H 8.157 8.157 7.645 0.512 RESID 48 (A): N 117.705 117.705 121.123 -3.418 RESID 48 (A): HA 4.267 4.267 4.495 -0.228 RESID 48 (A): C 176.646 176.646 176.478 0.168 RESID 48 (A): CA 52.724 52.724 50.941 1.783 RESID 48 (A): CB 18.615 18.615 21.226 -2.611 RESID 48 (A): H 7.441 7.441 7.333 0.108 RESID 49 (G): N 102.970 102.970 106.925 -3.955 RESID 49 (G): C 174.493 174.493 173.647 0.846 RESID 49 (G): CA 44.972 44.972 45.585 -0.613 RESID 49 (G): H 7.459 7.459 8.375 -0.916 RESID 50 (L): N 123.062 123.062 127.322 -4.260 RESID 50 (L): HA 4.251 4.251 4.791 -0.540 RESID 50 (L): C 173.497 173.497 174.973 -1.476 RESID 50 (L): CA 56.214 56.214 54.632 1.582 RESID 50 (L): CB 41.778 41.778 44.620 -2.842 RESID 50 (L): H 8.543 8.543 7.779 0.764 RESID 54 (R): N 121.206 121.206 122.370 -1.164 RESID 54 (R): HA 4.091 4.091 3.944 0.147 RESID 54 (R): C 179.604 179.604 177.824 1.780 RESID 54 (R): CA 59.590 59.590 58.079 1.511 RESID 54 (R): CB 30.619 30.619 30.462 0.157 RESID 54 (R): H 8.456 8.456 8.020 0.436 RESID 55 (L): N 121.118 121.118 120.730 0.388 RESID 55 (L): HA 4.390 4.390 4.154 0.236 RESID 55 (L): CA 59.006 59.006 58.611 0.395 RESID 55 (L): CB 41.668 41.668 41.775 -0.107 RESID 55 (L): H 9.057 9.057 8.627 0.430 RESID 56 (M): N 118.071 118.071 114.238 3.833 RESID 56 (M): HA 4.282 4.282 4.252 0.030 RESID 56 (M): CA 58.015 58.015 56.643 1.372 RESID 56 (M): CB 31.403 31.403 30.805 0.598 RESID 56 (M): H 7.954 7.954 8.097 -0.143 RESID 57 (R): N 119.697 119.697 120.603 -0.906 RESID 57 (R): HA 4.098 4.098 3.861 0.237 RESID 57 (R): CA 59.793 59.793 59.599 0.194 RESID 57 (R): CB 29.477 29.477 29.730 -0.253 RESID 57 (R): H 7.616 7.616 7.321 0.295 RESID 58 (W): N 121.853 121.853 120.381 1.472 RESID 58 (W): HA 4.469 4.469 4.054 0.415 RESID 58 (W): CA 61.003 61.003 59.068 1.935 RESID 58 (W): CB 28.280 28.280 29.276 -0.996 RESID 58 (W): H 8.228 8.228 7.505 0.723 RESID 59 (L): N 121.724 121.724 118.418 3.306 RESID 59 (L): HA 4.263 4.263 3.824 0.439 RESID 59 (L): CA 58.987 58.987 58.223 0.764 RESID 59 (L): CB 40.871 40.871 40.813 0.057 RESID 59 (L): H 8.654 8.654 8.264 0.390 RESID 60 (H): N 117.030 117.030 117.304 -0.274 RESID 60 (H): HA 4.377 4.377 4.222 0.155 RESID 60 (H): CA 59.804 59.804 59.890 -0.086 RESID 60 (H): CB 29.929 29.929 29.978 -0.049 RESID 60 (H): H 7.916 7.916 7.862 0.054 RESID 61 (W): N 123.142 123.142 121.638 1.504 RESID 61 (W): HA 4.013 4.013 4.401 -0.388 RESID 61 (W): CA 62.607 62.607 60.792 1.815 RESID 61 (W): CB 28.767 28.767 29.636 -0.869 RESID 61 (W): H 8.120 8.120 7.467 0.653 RESID 62 (F): N 120.033 120.033 116.725 3.308 RESID 62 (F): HA 4.195 4.195 4.448 -0.253 RESID 62 (F): CA 63.686 63.686 58.260 5.426 RESID 62 (F): CB 38.673 38.673 37.509 1.164 RESID 62 (F): H 9.446 9.446 7.674 1.772 RESID 63 (R): N 118.582 118.582 120.147 -1.565 RESID 63 (R): HA 4.254 4.254 4.215 0.039 RESID 63 (R): C 181.343 181.343 178.681 2.662 RESID 63 (R): CA 59.341 59.341 57.665 1.676 RESID 63 (R): CB 29.657 29.657 29.120 0.537 RESID 63 (R): H 8.681 8.681 8.612 0.069 RESID 64 (K): N 122.757 122.757 119.154 3.603 RESID 64 (K): HA 4.029 4.029 4.086 -0.057 RESID 64 (K): C 177.573 177.573 177.360 0.213 RESID 64 (K): CA 58.695 58.695 57.937 0.758 RESID 64 (K): CB 31.428 31.428 31.805 -0.377 RESID 64 (K): H 8.676 8.676 7.506 1.170 RESID 65 (N): N 115.716 115.716 116.548 -0.832 RESID 65 (N): HA 4.538 4.538 4.560 -0.022 RESID 65 (N): C 173.440 173.440 174.295 -0.855 RESID 65 (N): CA 53.719 53.719 52.334 1.385 RESID 65 (N): CB 39.000 39.000 39.116 -0.116 RESID 65 (N): H 7.234 7.234 7.758 -0.524 RESID 66 (G): N 105.195 105.195 108.096 -2.901 RESID 66 (G): CA 45.537 45.537 45.380 0.156 RESID 66 (G): H 7.596 7.596 7.393 0.203 RESID 67 (Y): N 119.719 119.719 118.932 0.787 RESID 67 (Y): HA 4.554 4.554 4.546 0.008 RESID 67 (Y): CA 57.807 57.807 57.450 0.356 RESID 67 (Y): CB 38.500 38.500 39.962 -1.462 RESID 67 (Y): H 8.237 8.237 7.393 0.844 RESID 68 (R): N 125.606 125.606 124.221 1.385 RESID 68 (R): HA 4.389 4.389 4.380 0.009 RESID 68 (R): C 174.559 174.559 174.708 -0.149 RESID 68 (R): CA 55.676 55.676 56.503 -0.827 RESID 68 (R): CB 28.482 28.482 28.930 -0.448 RESID 68 (R): H 8.530 8.530 8.783 -0.253 RESID 69 (L): N 122.142 122.142 122.106 0.036 RESID 69 (L): HA 4.713 4.713 5.166 -0.453 RESID 69 (L): C 175.706 175.706 174.879 0.827 RESID 69 (L): CA 53.341 53.341 54.221 -0.881 RESID 69 (L): CB 44.311 44.311 44.044 0.267 RESID 69 (L): H 7.407 7.407 7.876 -0.469 RESID 70 (T): N 109.735 109.735 118.158 -8.423 RESID 70 (T): HA 4.722 4.722 4.697 0.025 RESID 70 (T): CA 59.424 59.424 59.851 -0.427 RESID 70 (T): CB 72.076 72.076 71.357 0.719 RESID 70 (T): H 8.152 8.152 9.163 -1.011 RESID 71 (L): N 122.488 122.488 123.941 -1.453 RESID 71 (L): HA 3.876 3.876 3.982 -0.106 RESID 71 (L): C 178.622 178.622 178.857 -0.235 RESID 71 (L): CA 58.343 58.343 58.069 0.274 RESID 71 (L): CB 41.866 41.866 40.869 0.997 RESID 71 (L): H 8.820 8.820 8.753 0.067 RESID 72 (R): N 115.907 115.907 119.431 -3.524 RESID 72 (R): HA 3.779 3.779 4.417 -0.638 RESID 72 (R): C 178.980 178.980 178.395 0.585 RESID 72 (R): CA 59.258 59.258 58.886 0.372 RESID 72 (R): CB 29.615 29.615 30.080 -0.465 RESID 72 (R): H 8.268 8.268 8.644 -0.376 RESID 73 (E): N 117.413 117.413 118.730 -1.317 RESID 73 (E): HA 3.929 3.929 4.160 -0.231 RESID 73 (E): CA 59.103 59.103 58.991 0.112 RESID 73 (E): CB 29.750 29.750 29.521 0.229 RESID 73 (E): H 7.438 7.438 8.121 -0.683 RESID 74 (L): N 117.442 117.442 119.053 -1.611 RESID 74 (L): HA 3.906 3.906 4.450 -0.544 RESID 74 (L): C 179.405 179.405 179.143 0.262 RESID 74 (L): CA 57.395 57.395 56.715 0.680 RESID 74 (L): CB 41.861 41.861 42.027 -0.166 RESID 74 (L): H 7.358 7.358 7.298 0.060 RESID 75 (Y): N 115.237 115.237 118.577 -3.340 RESID 75 (Y): HA 4.036 4.036 4.363 -0.327 RESID 75 (Y): C 176.882 176.882 177.732 -0.850 RESID 75 (Y): CA 60.229 60.229 60.511 -0.282 RESID 75 (Y): CB 39.484 39.484 37.939 1.545 RESID 75 (Y): H 8.088 8.088 7.587 0.501 RESID 76 (A): N 118.861 118.861 120.386 -1.525 RESID 76 (A): HA 3.948 3.948 4.253 -0.305 RESID 76 (A): C 178.170 178.170 177.338 0.832 RESID 76 (A): CA 54.270 54.270 53.708 0.562 RESID 76 (A): CB 18.494 18.494 19.397 -0.903 RESID 76 (A): H 7.793 7.793 7.823 -0.030 RESID 77 (A): N 116.989 116.989 119.779 -2.790 RESID 77 (A): C 173.807 173.807 174.351 -0.544 RESID 77 (A): CA 49.652 49.652 50.106 -0.454 RESID 77 (A): CB 19.173 19.173 19.665 -0.492 RESID 77 (A): H 6.639 6.639 7.770 -1.131 RESID 78 (P): HA 5.017 5.017 4.885 0.132 RESID 78 (P): CA 61.518 61.518 62.897 -1.379 RESID 78 (P): CB 26.471 26.471 30.075 -3.604 RESID 79 (T): N 111.926 111.926 111.836 0.090 RESID 79 (T): HA 4.384 4.384 4.531 -0.147 RESID 79 (T): C 172.978 172.978 174.319 -1.341 RESID 79 (T): CA 58.065 58.065 59.601 -1.536 RESID 79 (T): CB 72.268 72.268 72.610 -0.342 RESID 79 (T): H 7.665 7.665 7.277 0.388 RESID 80 (L): N 123.225 123.225 122.071 1.154 RESID 80 (L): HA 3.742 3.742 3.899 -0.157 RESID 80 (L): CA 58.162 58.162 57.135 1.027 RESID 80 (L): CB 41.569 41.569 41.522 0.047 RESID 80 (L): H 9.616 9.616 8.629 0.987 RESID 81 (A): N 119.691 119.691 121.932 -2.241 RESID 81 (A): HA 4.145 4.145 3.725 0.420 RESID 81 (A): C 181.058 181.058 178.730 2.328 RESID 81 (A): CA 54.950 54.950 55.078 -0.128 RESID 81 (A): CB 18.381 18.381 17.878 0.503 RESID 81 (A): H 8.820 8.820 9.176 -0.356 RESID 82 (A): N 122.226 122.226 120.444 1.782 RESID 82 (A): HA 4.220 4.220 4.102 0.118 RESID 82 (A): C 181.840 181.840 179.296 2.544 RESID 82 (A): CA 54.843 54.843 54.526 0.317 RESID 82 (A): CB 19.041 19.041 18.673 0.368 RESID 82 (A): H 8.251 8.251 7.406 0.845 RESID 83 (W): N 123.378 123.378 117.817 5.561 RESID 83 (W): HA 4.535 4.535 4.399 0.136 RESID 83 (W): C 178.554 178.554 178.136 0.418 RESID 83 (W): CA 59.569 59.569 58.100 1.469 RESID 83 (W): CB 28.215 28.215 28.417 -0.202 RESID 83 (W): H 9.365 9.365 7.510 1.855 RESID 84 (N): N 118.259 118.259 118.108 0.151 RESID 84 (N): HA 4.617 4.617 4.234 0.383 RESID 84 (N): C 177.349 177.349 177.914 -0.565 RESID 84 (N): CA 57.110 57.110 56.005 1.105 RESID 84 (N): CB 39.230 39.230 38.355 0.875 RESID 84 (N): H 9.144 9.144 8.310 0.834 RESID 85 (Q): N 116.239 116.239 119.328 -3.089 RESID 85 (Q): HA 4.005 4.005 3.981 0.024 RESID 85 (Q): C 179.442 179.442 178.401 1.041 RESID 85 (Q): CA 58.775 58.775 58.425 0.350 RESID 85 (Q): CB 27.824 27.824 28.252 -0.428 RESID 85 (Q): H 7.498 7.498 7.554 -0.056 RESID 86 (L): N 121.605 121.605 118.511 3.094 RESID 86 (L): HA 4.040 4.040 4.024 0.016 RESID 86 (L): C 179.299 179.299 179.289 0.010 RESID 86 (L): CA 57.983 57.983 57.304 0.679 RESID 86 (L): CB 41.896 41.896 41.327 0.569 RESID 86 (L): H 8.166 8.166 7.528 0.638 RESID 87 (M): N 117.886 117.886 117.609 0.277 RESID 87 (M): HA 3.750 3.750 3.952 -0.202 RESID 87 (M): C 177.891 177.891 178.167 -0.276 RESID 87 (M): CA 59.509 59.509 59.198 0.311 RESID 87 (M): CB 34.881 34.881 33.238 1.643 RESID 87 (M): H 8.212 8.212 7.838 0.373 RESID 88 (L): N 117.541 117.541 114.906 2.635 RESID 88 (L): HA 4.059 4.059 4.369 -0.310 RESID 88 (L): C 179.033 179.033 178.795 0.238 RESID 88 (L): CA 57.182 57.182 57.398 -0.216 RESID 88 (L): CB 42.400 42.400 41.082 1.318 RESID 88 (L): H 7.893 7.893 7.705 0.188 RESID 89 (S): N 113.194 113.194 114.201 -1.007 RESID 89 (S): HA 4.036 4.036 4.442 -0.406 RESID 89 (S): C 174.880 174.880 174.839 0.041 RESID 89 (S): CA 59.957 59.957 58.736 1.221 RESID 89 (S): CB 63.956 63.956 64.390 -0.434 RESID 89 (S): H 7.951 7.951 8.000 -0.049 RESID 90 (R): N 121.967 121.967 116.069 5.898 RESID 90 (R): HA 4.705 4.705 4.329 0.376 RESID 90 (R): C 175.626 175.626 175.022 0.604 RESID 90 (R): CA 53.937 53.937 56.967 -3.030 RESID 90 (R): CB 29.589 29.589 27.702 1.887 RESID 90 (R): H 7.913 7.913 7.742 0.171 RESID 91 (S): N 117.139 117.139 113.229 3.910 RESID 91 (S): C 173.346 173.346 174.092 -0.746 RESID 91 (S): CA 57.077 57.077 59.254 -2.177 RESID 91 (S): CB 63.455 63.455 62.816 0.639 RESID 91 (S): H 7.731 7.731 7.807 -0.076 RESID 92 (P): HA 4.423 4.423 4.633 -0.210 RESID 92 (P): CA 63.392 63.392 63.001 0.391 RESID 92 (P): CB 31.895 31.895 32.088 -0.193 N HA C CA CB H RESID 16 (R): -0.289 -0.082 ----- 0.439 -0.045 -0.299 RESID 17 (H): -1.826 0.206 ----- -0.490 0.544 0.247 RESID 18 (A): 0.103 0.011 1.394 0.107 0.927 0.026 RESID 19 (A): 1.078 0.158 ----- 0.372 -0.100 0.434 RESID 20 (D): -0.829 0.324 ----- -0.832 -0.367 -0.129 RESID 21 (Y): -0.367 -0.070 -0.818 0.196 0.390 0.792 RESID 22 (Q): 0.677 0.230 -0.247 0.271 -0.903 0.296 RESID 23 (Q): -0.549 0.065 -1.043 0.543 0.564 0.423 RESID 24 (L): 0.985 -0.024 ----- 0.285 -0.022 -0.406 RESID 25 (R): -0.732 -0.347 -1.088 1.096 0.715 -0.130 RESID 26 (E): -2.286 -0.252 ----- 0.983 0.563 0.595 RESID 27 (R): -1.066 -0.091 0.422 -0.098 0.033 0.604 RESID 28 (L): 2.094 -0.027 -0.130 0.713 0.962 0.964 RESID 29 (I): -0.985 -0.327 -0.236 1.773 0.556 0.469 RESID 30 (Q): -1.667 0.142 1.137 -0.332 0.426 -0.481 RESID 31 (E): 2.594 -0.193 0.361 1.792 0.387 1.079 RESID 32 (L): -2.650 0.109 -1.514 -1.456 -1.225 0.128 RESID 33 (N): 0.568 0.054 0.234 -0.505 -0.781 -0.320 RESID 34 (L): 2.065 -0.105 1.079 0.054 1.128 0.268 RESID 35 (T): 2.596 0.208 ----- -0.248 0.070 -0.097 RESID 36 (P): ----- 0.006 ----- 0.047 0.150 ----- RESID 37 (Q): -1.539 -0.041 ----- 0.008 0.393 -0.547 RESID 38 (Q): 0.430 -0.173 -0.689 0.763 1.444 -0.449 RESID 39 (L): 7.059 -0.215 ----- 1.575 -2.349 -0.188 RESID 40 (H): 5.025 0.193 ----- -0.859 3.192 -0.286 RESID 42 (E): -2.846 0.161 ----- -0.633 0.966 0.486 RESID 43 (S): 2.714 -0.527 ----- 3.587 -2.033 -0.315 RESID 44 (N): 2.945 -0.362 -0.585 -0.230 0.610 0.069 RESID 45 (L): 1.046 -0.468 ----- 0.911 0.551 0.498 RESID 46 (I): 2.946 0.159 3.786 2.761 -0.066 -0.427 RESID 47 (Q): 4.666 -0.365 2.181 1.765 -2.071 0.512 RESID 48 (A): -3.418 -0.228 0.168 1.783 -2.611 0.108 RESID 49 (G): -3.955 ----- 0.846 -0.613 ----- -0.916 RESID 50 (L): -4.260 -0.540 -1.476 1.582 -2.842 0.764 RESID 54 (R): -1.164 0.147 1.780 1.511 0.157 0.436 RESID 55 (L): 0.388 0.236 ----- 0.395 -0.107 0.430 RESID 56 (M): 3.833 0.030 ----- 1.372 0.598 -0.143 RESID 57 (R): -0.906 0.237 ----- 0.194 -0.253 0.295 RESID 58 (W): 1.472 0.415 ----- 1.935 -0.996 0.723 RESID 59 (L): 3.306 0.439 ----- 0.764 0.057 0.390 RESID 60 (H): -0.274 0.155 ----- -0.086 -0.049 0.054 RESID 61 (W): 1.504 -0.388 ----- 1.815 -0.869 0.653 RESID 62 (F): 3.308 -0.253 ----- 5.426 1.164 1.772 RESID 63 (R): -1.565 0.039 2.662 1.676 0.537 0.069 RESID 64 (K): 3.603 -0.057 0.213 0.758 -0.377 1.170 RESID 65 (N): -0.832 -0.022 -0.855 1.385 -0.116 -0.524 RESID 66 (G): -2.901 ----- ----- 0.156 ----- 0.203 RESID 67 (Y): 0.787 0.008 ----- 0.356 -1.462 0.844 RESID 68 (R): 1.385 0.009 -0.149 -0.827 -0.448 -0.253 RESID 69 (L): 0.036 -0.453 0.827 -0.881 0.267 -0.469 RESID 70 (T): -8.423 0.025 ----- -0.427 0.719 -1.011 RESID 71 (L): -1.453 -0.106 -0.235 0.274 0.997 0.067 RESID 72 (R): -3.524 -0.638 0.585 0.372 -0.465 -0.376 RESID 73 (E): -1.317 -0.231 ----- 0.112 0.229 -0.683 RESID 74 (L): -1.611 -0.544 0.262 0.680 -0.166 0.060 RESID 75 (Y): -3.340 -0.327 -0.850 -0.282 1.545 0.501 RESID 76 (A): -1.525 -0.305 0.832 0.562 -0.903 -0.030 RESID 77 (A): -2.790 ----- -0.544 -0.454 -0.492 -1.131 RESID 78 (P): ----- 0.132 ----- -1.379 -3.604 ----- RESID 79 (T): 0.090 -0.147 -1.341 -1.536 -0.342 0.388 RESID 80 (L): 1.154 -0.157 ----- 1.027 0.047 0.987 RESID 81 (A): -2.241 0.420 2.328 -0.128 0.503 -0.356 RESID 82 (A): 1.782 0.118 2.544 0.317 0.368 0.845 RESID 83 (W): 5.561 0.136 0.418 1.469 -0.202 1.855 RESID 84 (N): 0.151 0.383 -0.565 1.105 0.875 0.834 RESID 85 (Q): -3.089 0.024 1.041 0.350 -0.428 -0.056 RESID 86 (L): 3.094 0.016 0.010 0.679 0.569 0.638 RESID 87 (M): 0.277 -0.202 -0.276 0.311 1.643 0.373 RESID 88 (L): 2.635 -0.310 0.238 -0.216 1.318 0.188 RESID 89 (S): -1.007 -0.406 0.041 1.221 -0.434 -0.049 RESID 90 (R): 5.898 0.376 0.604 -3.030 1.887 0.171 RESID 91 (S): 3.910 ----- -0.746 -2.177 0.639 -0.076 RESID 92 (P): ----- -0.210 ----- 0.391 -0.193 ----- DATA CS_STAT_INFO N RMS: 2.721 ppm Count: 71 Average Difference: -0.240 +/- 2.729 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 74 Average Difference: 0.039 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 1.192 ppm Count: 45 Average Difference: -0.299 +/- 1.167 ppm DATA CS_STAT_INFO CA RMS: 1.289 ppm Count: 74 Average Difference: -0.438 +/- 1.221 ppm DATA CS_STAT_INFO CB RMS: 1.107 ppm Count: 72 Average Difference: -0.000 +/- 1.115 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 71 Average Difference: -0.182 +/- 0.574 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.829 119.829 118.751 1.078 RESID 15 (N): HA 4.728 4.728 4.948 -0.220 RESID 15 (N): C 175.877 175.877 175.882 -0.005 RESID 15 (N): CA 53.570 53.570 53.471 0.099 RESID 15 (N): CB 38.660 38.660 38.845 -0.185 RESID 15 (N): H 8.415 8.415 8.494 -0.079 RESID 16 (R): N 122.040 122.040 123.483 -1.443 RESID 16 (R): HA 4.218 4.218 4.389 -0.171 RESID 16 (R): CA 57.723 57.723 56.752 0.971 RESID 16 (R): CB 30.262 30.262 30.289 -0.027 RESID 16 (R): H 8.338 8.338 8.733 -0.395 RESID 17 (H): N 118.569 118.569 119.331 -0.762 RESID 17 (H): HA 4.575 4.575 4.385 0.190 RESID 17 (H): CA 58.376 58.376 59.046 -0.670 RESID 17 (H): CB 30.352 30.352 29.661 0.691 RESID 17 (H): H 8.390 8.390 7.979 0.411 RESID 18 (A): N 122.055 122.055 121.911 0.144 RESID 18 (A): HA 4.188 4.188 4.233 -0.045 RESID 18 (A): C 179.956 179.956 178.489 1.467 RESID 18 (A): CA 54.286 54.286 54.064 0.222 RESID 18 (A): CB 18.815 18.815 18.206 0.609 RESID 18 (A): H 8.427 8.427 8.277 0.150 RESID 19 (A): N 122.616 122.616 120.395 2.221 RESID 19 (A): HA 4.276 4.276 4.179 0.097 RESID 19 (A): CA 55.050 55.050 54.038 1.012 RESID 19 (A): CB 18.336 18.336 18.769 -0.433 RESID 19 (A): H 8.397 8.397 8.113 0.284 RESID 20 (D): N 118.761 118.761 119.963 -1.202 RESID 20 (D): HA 4.832 4.832 4.585 0.247 RESID 20 (D): CA 56.649 56.649 56.814 -0.165 RESID 20 (D): CB 40.145 40.145 40.959 -0.814 RESID 20 (D): H 8.305 8.305 8.171 0.134 RESID 21 (Y): N 120.921 120.921 119.660 1.261 RESID 21 (Y): HA 4.055 4.055 4.359 -0.304 RESID 21 (Y): C 176.215 176.215 177.185 -0.970 RESID 21 (Y): CA 61.890 61.890 60.835 1.055 RESID 21 (Y): CB 38.556 38.556 38.341 0.215 RESID 21 (Y): H 8.662 8.662 7.544 1.118 RESID 22 (Q): N 117.709 117.709 118.292 -0.583 RESID 22 (Q): HA 3.830 3.830 3.611 0.219 RESID 22 (Q): C 178.263 178.263 178.230 0.033 RESID 22 (Q): CA 59.121 59.121 59.334 -0.213 RESID 22 (Q): CB 27.518 27.518 27.936 -0.419 RESID 22 (Q): H 8.230 8.230 7.881 0.349 RESID 23 (Q): N 118.536 118.536 118.020 0.516 RESID 23 (Q): HA 4.098 4.098 4.116 -0.018 RESID 23 (Q): C 177.480 177.480 178.860 -1.380 RESID 23 (Q): CA 59.071 59.071 58.371 0.700 RESID 23 (Q): CB 28.888 28.888 28.323 0.565 RESID 23 (Q): H 7.998 7.998 7.800 0.198 RESID 24 (L): N 121.913 121.913 122.092 -0.179 RESID 24 (L): HA 3.439 3.439 3.436 0.003 RESID 24 (L): CA 58.095 58.095 57.696 0.399 RESID 24 (L): CB 41.718 41.718 41.714 0.004 RESID 24 (L): H 8.015 8.015 8.209 -0.194 RESID 25 (R): N 116.667 116.667 118.483 -1.816 RESID 25 (R): HA 3.397 3.397 3.720 -0.323 RESID 25 (R): C 177.480 177.480 178.664 -1.184 RESID 25 (R): CA 60.240 60.240 58.860 1.380 RESID 25 (R): CB 29.861 29.861 28.996 0.865 RESID 25 (R): H 7.973 7.973 8.393 -0.420 RESID 26 (E): N 115.926 115.926 118.553 -2.627 RESID 26 (E): HA 3.830 3.830 3.967 -0.137 RESID 26 (E): CA 59.525 59.525 59.471 0.054 RESID 26 (E): CB 29.410 29.410 29.528 -0.118 RESID 26 (E): H 8.145 8.145 7.862 0.283 RESID 27 (R): N 118.785 118.785 118.559 0.226 RESID 27 (R): HA 4.141 4.141 4.181 -0.040 RESID 27 (R): C 179.270 179.270 179.165 0.105 RESID 27 (R): CA 59.030 59.030 58.288 0.742 RESID 27 (R): CB 30.091 30.091 30.217 -0.126 RESID 27 (R): H 8.265 8.265 7.578 0.687 RESID 28 (L): N 122.113 122.113 122.146 -0.033 RESID 28 (L): HA 4.101 4.101 4.083 0.018 RESID 28 (L): C 178.766 178.766 178.643 0.123 RESID 28 (L): CA 58.589 58.589 57.929 0.659 RESID 28 (L): CB 42.536 42.536 41.120 1.416 RESID 28 (L): H 8.384 8.384 8.391 -0.007 RESID 29 (I): N 117.570 117.570 118.094 -0.524 RESID 29 (I): HA 3.340 3.340 3.592 -0.252 RESID 29 (I): C 177.984 177.984 178.049 -0.065 RESID 29 (I): CA 66.197 66.197 64.890 1.307 RESID 29 (I): CB 37.796 37.796 37.140 0.656 RESID 29 (I): H 7.905 7.905 7.642 0.263 RESID 30 (Q): N 116.386 116.386 117.157 -0.771 RESID 30 (Q): HA 4.161 4.161 4.015 0.146 RESID 30 (Q): C 179.376 179.376 178.236 1.140 RESID 30 (Q): CA 58.432 58.432 58.757 -0.325 RESID 30 (Q): CB 28.722 28.722 28.561 0.162 RESID 30 (Q): H 7.282 7.282 7.619 -0.337 RESID 31 (E): N 120.289 120.289 118.221 2.068 RESID 31 (E): HA 4.030 4.030 4.236 -0.206 RESID 31 (E): C 178.395 178.395 178.302 0.093 RESID 31 (E): CA 59.393 59.393 57.705 1.688 RESID 31 (E): CB 30.477 30.477 30.072 0.405 RESID 31 (E): H 8.811 8.811 7.833 0.978 RESID 32 (L): N 115.140 115.140 116.700 -1.560 RESID 32 (L): HA 4.382 4.382 4.399 -0.017 RESID 32 (L): C 176.138 176.138 177.147 -1.009 RESID 32 (L): CA 54.115 54.115 55.614 -1.499 RESID 32 (L): CB 41.350 41.350 42.349 -0.999 RESID 32 (L): H 8.104 8.104 8.195 -0.091 RESID 33 (N): N 116.740 116.740 117.161 -0.421 RESID 33 (N): HA 4.451 4.451 4.410 0.041 RESID 33 (N): C 174.288 174.288 174.076 0.212 RESID 33 (N): CA 53.952 53.952 53.821 0.131 RESID 33 (N): CB 36.926 36.926 37.364 -0.438 RESID 33 (N): H 7.790 7.790 7.733 0.057 RESID 34 (L): N 117.167 117.167 117.308 -0.141 RESID 34 (L): HA 4.807 4.807 4.862 -0.055 RESID 34 (L): C 176.540 176.540 174.673 1.867 RESID 34 (L): CA 53.113 53.113 53.906 -0.793 RESID 34 (L): CB 44.723 44.723 43.985 0.738 RESID 34 (L): H 7.743 7.743 7.826 -0.083 RESID 35 (T): N 110.801 110.801 108.301 2.500 RESID 35 (T): HA 4.806 4.806 4.808 -0.002 RESID 35 (T): CA 59.532 59.532 58.765 0.767 RESID 35 (T): CB 68.634 68.634 69.139 -0.505 RESID 35 (T): H 7.991 7.991 7.998 -0.007 RESID 36 (P): HA 4.077 4.077 4.267 -0.190 RESID 36 (P): CA 65.653 65.653 64.787 0.867 RESID 36 (P): CB 31.762 31.762 31.638 0.124 RESID 37 (Q): N 112.861 112.861 115.172 -2.311 RESID 37 (Q): HA 4.097 4.097 4.229 -0.132 RESID 37 (Q): CA 57.896 57.896 57.407 0.489 RESID 37 (Q): CB 27.971 27.971 28.686 -0.715 RESID 37 (Q): H 7.998 7.998 8.167 -0.169 RESID 38 (Q): N 116.463 116.463 117.286 -0.823 RESID 38 (Q): HA 4.184 4.184 4.402 -0.218 RESID 38 (Q): C 175.595 175.595 174.678 0.917 RESID 38 (Q): CA 56.420 56.420 54.340 2.080 RESID 38 (Q): CB 31.149 31.149 28.811 2.338 RESID 38 (Q): H 7.654 7.654 7.652 0.002 RESID 39 (L): N 120.715 120.715 121.062 -0.347 RESID 39 (L): HA 4.379 4.379 4.665 -0.286 RESID 39 (L): CA 53.979 53.979 54.421 -0.442 RESID 39 (L): CB 41.823 41.823 44.198 -2.375 RESID 39 (L): H 7.268 7.268 7.246 0.022 RESID 40 (H): N 124.732 124.732 125.979 -1.247 RESID 40 (H): HA 4.830 4.830 4.903 -0.073 RESID 40 (H): CA 54.768 54.768 55.949 -1.181 RESID 40 (H): CB 31.330 31.330 31.845 -0.515 RESID 40 (H): H 8.170 8.170 8.697 -0.527 RESID 42 (E): N 113.740 113.740 117.981 -4.241 RESID 42 (E): HA 4.543 4.543 4.357 0.186 RESID 42 (E): CA 55.317 55.317 56.796 -1.479 RESID 42 (E): CB 29.196 29.196 29.423 -0.227 RESID 42 (E): H 8.805 8.805 8.651 0.154 RESID 43 (S): N 118.020 118.020 117.463 0.557 RESID 43 (S): HA 4.088 4.088 4.454 -0.366 RESID 43 (S): CA 60.206 60.206 58.219 1.987 RESID 43 (S): CB 62.807 62.807 64.285 -1.478 RESID 43 (S): H 7.472 7.472 8.132 -0.660 RESID 44 (N): N 123.274 123.274 119.845 3.429 RESID 44 (N): HA 4.394 4.394 4.794 -0.400 RESID 44 (N): C 176.885 176.885 177.310 -0.425 RESID 44 (N): CA 54.003 54.003 53.978 0.025 RESID 44 (N): CB 38.449 38.449 38.655 -0.206 RESID 44 (N): H 8.800 8.800 8.420 0.380 RESID 45 (L): N 128.761 128.761 125.338 3.423 RESID 45 (L): HA 3.745 3.745 4.048 -0.303 RESID 45 (L): CA 57.144 57.144 57.344 -0.200 RESID 45 (L): CB 42.295 42.295 41.346 0.949 RESID 45 (L): H 9.382 9.382 8.800 0.582 RESID 46 (I): N 119.381 119.381 115.745 3.636 RESID 46 (I): HA 4.263 4.263 4.018 0.245 RESID 46 (I): C 180.905 180.905 177.151 3.754 RESID 46 (I): CA 63.686 63.686 61.453 2.233 RESID 46 (I): CB 36.706 36.706 35.828 0.878 RESID 46 (I): H 7.672 7.672 8.146 -0.474 RESID 47 (Q): N 121.800 121.800 117.118 4.682 RESID 47 (Q): HA 4.003 4.003 4.307 -0.304 RESID 47 (Q): C 177.706 177.706 175.761 1.945 RESID 47 (Q): CA 58.241 58.241 56.283 1.958 RESID 47 (Q): CB 28.030 28.030 29.234 -1.204 RESID 47 (Q): H 8.157 8.157 7.667 0.490 RESID 48 (A): N 117.705 117.705 122.110 -4.405 RESID 48 (A): HA 4.267 4.267 4.559 -0.292 RESID 48 (A): C 176.646 176.646 176.433 0.213 RESID 48 (A): CA 52.724 52.724 50.636 2.088 RESID 48 (A): CB 18.615 18.615 21.044 -2.429 RESID 48 (A): H 7.441 7.441 7.668 -0.227 RESID 49 (G): N 102.970 102.970 107.328 -4.358 RESID 49 (G): C 174.493 174.493 173.172 1.321 RESID 49 (G): CA 44.972 44.972 45.328 -0.356 RESID 49 (G): H 7.459 7.459 8.670 -1.211 RESID 50 (L): N 123.062 123.062 127.624 -4.562 RESID 50 (L): HA 4.251 4.251 4.830 -0.579 RESID 50 (L): C 173.497 173.497 175.125 -1.628 RESID 50 (L): CA 56.214 56.214 54.038 2.176 RESID 50 (L): CB 41.778 41.778 44.516 -2.737 RESID 50 (L): H 8.543 8.543 7.717 0.826 RESID 54 (R): N 121.206 121.206 122.183 -0.977 RESID 54 (R): HA 4.091 4.091 3.903 0.188 RESID 54 (R): C 179.604 179.604 177.894 1.710 RESID 54 (R): CA 59.590 59.590 58.375 1.215 RESID 54 (R): CB 30.619 30.619 30.515 0.104 RESID 54 (R): H 8.456 8.456 8.608 -0.152 RESID 55 (L): N 121.118 121.118 119.976 1.142 RESID 55 (L): HA 4.390 4.390 4.246 0.144 RESID 55 (L): CA 59.006 59.006 58.226 0.780 RESID 55 (L): CB 41.668 41.668 41.581 0.087 RESID 55 (L): H 9.057 9.057 8.117 0.940 RESID 56 (M): N 118.071 118.071 116.426 1.645 RESID 56 (M): HA 4.282 4.282 4.119 0.163 RESID 56 (M): CA 58.015 58.015 58.755 -0.740 RESID 56 (M): CB 31.403 31.403 31.637 -0.234 RESID 56 (M): H 7.954 7.954 8.153 -0.199 RESID 57 (R): N 119.697 119.697 119.825 -0.128 RESID 57 (R): HA 4.098 4.098 3.846 0.252 RESID 57 (R): CA 59.793 59.793 59.684 0.109 RESID 57 (R): CB 29.477 29.477 29.655 -0.178 RESID 57 (R): H 7.616 7.616 7.429 0.187 RESID 58 (W): N 121.853 121.853 120.577 1.276 RESID 58 (W): HA 4.469 4.469 4.048 0.421 RESID 58 (W): CA 61.003 61.003 59.289 1.714 RESID 58 (W): CB 28.280 28.280 29.265 -0.985 RESID 58 (W): H 8.228 8.228 7.652 0.576 RESID 59 (L): N 121.724 121.724 118.543 3.181 RESID 59 (L): HA 4.263 4.263 3.968 0.295 RESID 59 (L): CA 58.987 58.987 58.454 0.533 RESID 59 (L): CB 40.871 40.871 40.561 0.310 RESID 59 (L): H 8.654 8.654 8.388 0.266 RESID 60 (H): N 117.030 117.030 117.771 -0.741 RESID 60 (H): HA 4.377 4.377 4.212 0.165 RESID 60 (H): CA 59.804 59.804 60.166 -0.362 RESID 60 (H): CB 29.929 29.929 30.213 -0.284 RESID 60 (H): H 7.916 7.916 7.698 0.218 RESID 61 (W): N 123.142 123.142 121.360 1.782 RESID 61 (W): HA 4.013 4.013 4.349 -0.336 RESID 61 (W): CA 62.607 62.607 61.318 1.289 RESID 61 (W): CB 28.767 28.767 29.526 -0.759 RESID 61 (W): H 8.120 8.120 7.840 0.280 RESID 62 (F): N 120.033 120.033 116.088 3.945 RESID 62 (F): HA 4.195 4.195 4.575 -0.380 RESID 62 (F): CA 63.686 63.686 58.494 5.192 RESID 62 (F): CB 38.673 38.673 37.645 1.028 RESID 62 (F): H 9.446 9.446 7.746 1.700 RESID 63 (R): N 118.582 118.582 120.982 -2.400 RESID 63 (R): HA 4.254 4.254 4.126 0.128 RESID 63 (R): C 181.343 181.343 178.648 2.695 RESID 63 (R): CA 59.341 59.341 58.287 1.054 RESID 63 (R): CB 29.657 29.657 29.047 0.610 RESID 63 (R): H 8.681 8.681 8.624 0.056 RESID 64 (K): N 122.757 122.757 119.853 2.904 RESID 64 (K): HA 4.029 4.029 4.014 0.015 RESID 64 (K): C 177.573 177.573 176.820 0.753 RESID 64 (K): CA 58.695 58.695 58.410 0.285 RESID 64 (K): CB 31.428 31.428 31.820 -0.392 RESID 64 (K): H 8.676 8.676 7.446 1.230 RESID 65 (N): N 115.716 115.716 114.468 1.248 RESID 65 (N): HA 4.538 4.538 4.410 0.128 RESID 65 (N): C 173.440 173.440 174.148 -0.708 RESID 65 (N): CA 53.719 53.719 52.617 1.102 RESID 65 (N): CB 39.000 39.000 39.394 -0.394 RESID 65 (N): H 7.234 7.234 7.878 -0.644 RESID 66 (G): N 105.195 105.195 107.792 -2.597 RESID 66 (G): CA 45.537 45.537 44.952 0.585 RESID 66 (G): H 7.596 7.596 7.649 -0.053 RESID 67 (Y): N 119.719 119.719 119.074 0.645 RESID 67 (Y): HA 4.554 4.554 4.714 -0.160 RESID 67 (Y): CA 57.807 57.807 56.184 1.623 RESID 67 (Y): CB 38.500 38.500 40.870 -2.370 RESID 67 (Y): H 8.237 8.237 7.460 0.777 RESID 68 (R): N 125.606 125.606 123.469 2.137 RESID 68 (R): HA 4.389 4.389 4.634 -0.245 RESID 68 (R): C 174.559 174.559 175.264 -0.705 RESID 68 (R): CA 55.676 55.676 55.887 -0.211 RESID 68 (R): CB 28.482 28.482 29.469 -0.987 RESID 68 (R): H 8.530 8.530 8.953 -0.423 RESID 69 (L): N 122.142 122.142 125.533 -3.391 RESID 69 (L): HA 4.713 4.713 5.076 -0.363 RESID 69 (L): C 175.706 175.706 177.159 -1.453 RESID 69 (L): CA 53.341 53.341 53.480 -0.139 RESID 69 (L): CB 44.311 44.311 44.787 -0.476 RESID 69 (L): H 7.407 7.407 8.245 -0.839 RESID 70 (T): N 109.735 109.735 114.461 -4.726 RESID 70 (T): HA 4.722 4.722 4.555 0.167 RESID 70 (T): CA 59.424 59.424 60.059 -0.635 RESID 70 (T): CB 72.076 72.076 70.525 1.550 RESID 70 (T): H 8.152 8.152 9.229 -1.077 RESID 71 (L): N 122.488 122.488 118.826 3.662 RESID 71 (L): HA 3.876 3.876 4.382 -0.506 RESID 71 (L): C 178.622 178.622 177.735 0.887 RESID 71 (L): CA 58.343 58.343 56.305 2.038 RESID 71 (L): CB 41.866 41.866 41.113 0.753 RESID 71 (L): H 8.820 8.820 8.619 0.201 RESID 72 (R): N 115.907 115.907 117.421 -1.514 RESID 72 (R): HA 3.779 3.779 4.293 -0.514 RESID 72 (R): C 178.980 178.980 177.738 1.242 RESID 72 (R): CA 59.258 59.258 58.085 1.173 RESID 72 (R): CB 29.615 29.615 29.673 -0.058 RESID 72 (R): H 8.268 8.268 7.520 0.748 RESID 73 (E): N 117.413 117.413 121.155 -3.742 RESID 73 (E): HA 3.929 3.929 4.194 -0.265 RESID 73 (E): CA 59.103 59.103 58.928 0.175 RESID 73 (E): CB 29.750 29.750 28.499 1.251 RESID 73 (E): H 7.438 7.438 8.710 -1.272 RESID 74 (L): N 117.442 117.442 117.783 -0.341 RESID 74 (L): HA 3.906 3.906 4.291 -0.385 RESID 74 (L): C 179.405 179.405 177.900 1.505 RESID 74 (L): CA 57.395 57.395 56.052 1.343 RESID 74 (L): CB 41.861 41.861 40.391 1.470 RESID 74 (L): H 7.358 7.358 7.771 -0.413 RESID 75 (Y): N 115.237 115.237 119.310 -4.073 RESID 75 (Y): HA 4.036 4.036 4.539 -0.503 RESID 75 (Y): C 176.882 176.882 176.977 -0.095 RESID 75 (Y): CA 60.229 60.229 59.708 0.521 RESID 75 (Y): CB 39.484 39.484 40.107 -0.623 RESID 75 (Y): H 8.088 8.088 7.609 0.479 RESID 76 (A): N 118.861 118.861 121.808 -2.947 RESID 76 (A): HA 3.948 3.948 4.265 -0.317 RESID 76 (A): C 178.170 178.170 177.556 0.614 RESID 76 (A): CA 54.270 54.270 53.784 0.486 RESID 76 (A): CB 18.494 18.494 19.460 -0.966 RESID 76 (A): H 7.793 7.793 8.350 -0.557 RESID 77 (A): N 116.989 116.989 121.361 -4.372 RESID 77 (A): C 173.807 173.807 174.487 -0.680 RESID 77 (A): CA 49.652 49.652 49.797 -0.145 RESID 77 (A): CB 19.173 19.173 19.844 -0.671 RESID 77 (A): H 6.639 6.639 7.539 -0.900 RESID 78 (P): HA 5.017 5.017 5.102 -0.085 RESID 78 (P): CA 61.518 61.518 62.523 -1.005 RESID 78 (P): CB 26.471 26.471 30.081 -3.610 RESID 79 (T): N 111.926 111.926 112.589 -0.663 RESID 79 (T): HA 4.384 4.384 4.400 -0.016 RESID 79 (T): C 172.978 172.978 174.335 -1.357 RESID 79 (T): CA 58.065 58.065 60.203 -2.138 RESID 79 (T): CB 72.268 72.268 72.186 0.082 RESID 79 (T): H 7.665 7.665 7.348 0.317 RESID 80 (L): N 123.225 123.225 123.793 -0.568 RESID 80 (L): HA 3.742 3.742 3.697 0.045 RESID 80 (L): CA 58.162 58.162 56.975 1.187 RESID 80 (L): CB 41.569 41.569 41.307 0.262 RESID 80 (L): H 9.616 9.616 8.825 0.791 RESID 81 (A): N 119.691 119.691 121.727 -2.036 RESID 81 (A): HA 4.145 4.145 3.773 0.372 RESID 81 (A): C 181.058 181.058 178.827 2.231 RESID 81 (A): CA 54.950 54.950 54.873 0.077 RESID 81 (A): CB 18.381 18.381 17.934 0.447 RESID 81 (A): H 8.820 8.820 7.760 1.060 RESID 82 (A): N 122.226 122.226 120.668 1.558 RESID 82 (A): HA 4.220 4.220 4.189 0.030 RESID 82 (A): C 181.840 181.840 179.418 2.422 RESID 82 (A): CA 54.843 54.843 54.116 0.727 RESID 82 (A): CB 19.041 19.041 18.555 0.486 RESID 82 (A): H 8.251 8.251 7.423 0.828 RESID 83 (W): N 123.378 123.378 118.213 5.165 RESID 83 (W): HA 4.535 4.535 4.309 0.226 RESID 83 (W): C 178.554 178.554 178.336 0.218 RESID 83 (W): CA 59.569 59.569 58.157 1.412 RESID 83 (W): CB 28.215 28.215 28.405 -0.190 RESID 83 (W): H 9.365 9.365 7.911 1.454 RESID 84 (N): N 118.259 118.259 118.752 -0.493 RESID 84 (N): HA 4.617 4.617 4.263 0.354 RESID 84 (N): C 177.349 177.349 177.144 0.205 RESID 84 (N): CA 57.110 57.110 55.875 1.235 RESID 84 (N): CB 39.230 39.230 38.332 0.898 RESID 84 (N): H 9.144 9.144 8.258 0.886 RESID 85 (Q): N 116.239 116.239 120.439 -4.200 RESID 85 (Q): HA 4.005 4.005 3.947 0.058 RESID 85 (Q): C 179.442 179.442 177.969 1.473 RESID 85 (Q): CA 58.775 58.775 59.034 -0.259 RESID 85 (Q): CB 27.824 27.824 28.630 -0.806 RESID 85 (Q): H 7.498 7.498 7.806 -0.308 RESID 86 (L): N 121.605 121.605 120.007 1.598 RESID 86 (L): HA 4.040 4.040 3.900 0.140 RESID 86 (L): C 179.299 179.299 179.601 -0.302 RESID 86 (L): CA 57.983 57.983 57.492 0.491 RESID 86 (L): CB 41.896 41.896 41.410 0.486 RESID 86 (L): H 8.166 8.166 8.263 -0.097 RESID 87 (M): N 117.886 117.886 115.047 2.839 RESID 87 (M): HA 3.750 3.750 3.831 -0.081 RESID 87 (M): C 177.891 177.891 178.284 -0.393 RESID 87 (M): CA 59.509 59.509 57.509 2.000 RESID 87 (M): CB 34.881 34.881 31.564 3.317 RESID 87 (M): H 8.212 8.212 7.530 0.682 RESID 88 (L): N 117.541 117.541 116.023 1.518 RESID 88 (L): HA 4.059 4.059 4.254 -0.195 RESID 88 (L): C 179.033 179.033 179.199 -0.166 RESID 88 (L): CA 57.182 57.182 56.609 0.573 RESID 88 (L): CB 42.400 42.400 41.832 0.568 RESID 88 (L): H 7.893 7.893 7.652 0.241 RESID 89 (S): N 113.194 113.194 113.053 0.141 RESID 89 (S): HA 4.036 4.036 4.261 -0.225 RESID 89 (S): C 174.880 174.880 175.619 -0.739 RESID 89 (S): CA 59.957 59.957 60.410 -0.453 RESID 89 (S): CB 63.956 63.956 64.003 -0.047 RESID 89 (S): H 7.951 7.951 8.565 -0.614 RESID 90 (R): N 121.967 121.967 115.796 6.171 RESID 90 (R): HA 4.705 4.705 4.255 0.450 RESID 90 (R): C 175.626 175.626 174.684 0.942 RESID 90 (R): CA 53.937 53.937 56.959 -3.022 RESID 90 (R): CB 29.589 29.589 27.791 1.798 RESID 90 (R): H 7.913 7.913 8.171 -0.258 RESID 91 (S): N 117.139 117.139 112.556 4.583 RESID 91 (S): C 173.346 173.346 174.165 -0.819 RESID 91 (S): CA 57.077 57.077 59.043 -1.966 RESID 91 (S): CB 63.455 63.455 62.445 1.010 RESID 91 (S): H 7.731 7.731 7.783 -0.052 RESID 92 (P): HA 4.423 4.423 4.619 -0.196 RESID 92 (P): CA 63.392 63.392 63.292 0.100 RESID 92 (P): CB 31.895 31.895 32.024 -0.129 N HA C CA CB H RESID 16 (R): -1.443 -0.171 ----- 0.971 -0.027 -0.395 RESID 17 (H): -0.762 0.190 ----- -0.670 0.691 0.411 RESID 18 (A): 0.144 -0.045 1.467 0.222 0.609 0.150 RESID 19 (A): 2.221 0.097 ----- 1.012 -0.433 0.284 RESID 20 (D): -1.202 0.247 ----- -0.165 -0.814 0.134 RESID 21 (Y): 1.261 -0.304 -0.970 1.055 0.215 1.118 RESID 22 (Q): -0.583 0.219 0.033 -0.213 -0.419 0.349 RESID 23 (Q): 0.516 -0.018 -1.380 0.700 0.565 0.198 RESID 24 (L): -0.179 0.003 ----- 0.399 0.004 -0.194 RESID 25 (R): -1.816 -0.323 -1.184 1.380 0.865 -0.420 RESID 26 (E): -2.627 -0.137 ----- 0.054 -0.118 0.283 RESID 27 (R): 0.226 -0.040 0.105 0.742 -0.126 0.687 RESID 28 (L): -0.033 0.018 0.123 0.659 1.416 -0.007 RESID 29 (I): -0.524 -0.252 -0.065 1.307 0.656 0.263 RESID 30 (Q): -0.771 0.146 1.140 -0.325 0.162 -0.337 RESID 31 (E): 2.068 -0.206 0.093 1.688 0.405 0.978 RESID 32 (L): -1.560 -0.017 -1.009 -1.499 -0.999 -0.091 RESID 33 (N): -0.421 0.041 0.212 0.131 -0.438 0.057 RESID 34 (L): -0.141 -0.055 1.867 -0.793 0.738 -0.083 RESID 35 (T): 2.500 -0.002 ----- 0.767 -0.505 -0.007 RESID 36 (P): ----- -0.190 ----- 0.867 0.124 ----- RESID 37 (Q): -2.311 -0.132 ----- 0.489 -0.715 -0.169 RESID 38 (Q): -0.823 -0.218 0.917 2.080 2.338 0.002 RESID 39 (L): -0.347 -0.286 ----- -0.442 -2.375 0.022 RESID 40 (H): -1.247 -0.073 ----- -1.181 -0.515 -0.527 RESID 42 (E): -4.241 0.186 ----- -1.479 -0.227 0.154 RESID 43 (S): 0.557 -0.366 ----- 1.987 -1.478 -0.660 RESID 44 (N): 3.429 -0.400 -0.425 0.025 -0.206 0.380 RESID 45 (L): 3.423 -0.303 ----- -0.200 0.949 0.582 RESID 46 (I): 3.636 0.245 3.754 2.233 0.878 -0.474 RESID 47 (Q): 4.682 -0.304 1.945 1.958 -1.204 0.490 RESID 48 (A): -4.405 -0.292 0.213 2.088 -2.429 -0.227 RESID 49 (G): -4.358 ----- 1.321 -0.356 ----- -1.211 RESID 50 (L): -4.562 -0.579 -1.628 2.176 -2.737 0.826 RESID 54 (R): -0.977 0.188 1.710 1.215 0.104 -0.152 RESID 55 (L): 1.142 0.144 ----- 0.780 0.087 0.940 RESID 56 (M): 1.645 0.163 ----- -0.740 -0.234 -0.199 RESID 57 (R): -0.128 0.252 ----- 0.109 -0.178 0.187 RESID 58 (W): 1.276 0.421 ----- 1.714 -0.985 0.576 RESID 59 (L): 3.181 0.295 ----- 0.533 0.310 0.266 RESID 60 (H): -0.741 0.165 ----- -0.362 -0.284 0.218 RESID 61 (W): 1.782 -0.336 ----- 1.289 -0.759 0.280 RESID 62 (F): 3.945 -0.380 ----- 5.192 1.028 1.700 RESID 63 (R): -2.400 0.128 2.695 1.054 0.610 0.056 RESID 64 (K): 2.904 0.015 0.753 0.285 -0.392 1.230 RESID 65 (N): 1.248 0.128 -0.708 1.102 -0.394 -0.644 RESID 66 (G): -2.597 ----- ----- 0.585 ----- -0.053 RESID 67 (Y): 0.645 -0.160 ----- 1.623 -2.370 0.777 RESID 68 (R): 2.137 -0.245 -0.705 -0.211 -0.987 -0.423 RESID 69 (L): -3.391 -0.363 -1.453 -0.139 -0.476 -0.839 RESID 70 (T): -4.726 0.167 ----- -0.635 1.550 -1.077 RESID 71 (L): 3.662 -0.506 0.887 2.038 0.753 0.201 RESID 72 (R): -1.514 -0.514 1.242 1.173 -0.058 0.748 RESID 73 (E): -3.742 -0.265 ----- 0.175 1.251 -1.272 RESID 74 (L): -0.341 -0.385 1.505 1.343 1.470 -0.413 RESID 75 (Y): -4.073 -0.503 -0.095 0.521 -0.623 0.479 RESID 76 (A): -2.947 -0.317 0.614 0.486 -0.966 -0.557 RESID 77 (A): -4.372 ----- -0.680 -0.145 -0.671 -0.900 RESID 78 (P): ----- -0.085 ----- -1.005 -3.610 ----- RESID 79 (T): -0.663 -0.016 -1.357 -2.138 0.082 0.317 RESID 80 (L): -0.568 0.045 ----- 1.187 0.262 0.791 RESID 81 (A): -2.036 0.372 2.231 0.077 0.447 1.060 RESID 82 (A): 1.558 0.030 2.422 0.727 0.486 0.828 RESID 83 (W): 5.165 0.226 0.218 1.412 -0.190 1.454 RESID 84 (N): -0.493 0.354 0.205 1.235 0.898 0.886 RESID 85 (Q): -4.200 0.058 1.473 -0.259 -0.806 -0.308 RESID 86 (L): 1.598 0.140 -0.302 0.491 0.486 -0.097 RESID 87 (M): 2.839 -0.081 -0.393 2.000 3.317 0.682 RESID 88 (L): 1.518 -0.195 -0.166 0.573 0.568 0.241 RESID 89 (S): 0.141 -0.225 -0.739 -0.453 -0.047 -0.614 RESID 90 (R): 6.171 0.450 0.942 -3.022 1.798 -0.258 RESID 91 (S): 4.583 ----- -0.819 -1.966 1.010 -0.052 RESID 92 (P): ----- -0.196 ----- 0.100 -0.129 ----- DATA CS_STAT_INFO N RMS: 2.589 ppm Count: 71 Average Difference: 0.019 +/- 2.608 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 74 Average Difference: 0.050 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 1.267 ppm Count: 45 Average Difference: -0.356 +/- 1.230 ppm DATA CS_STAT_INFO CA RMS: 1.293 ppm Count: 74 Average Difference: -0.483 +/- 1.208 ppm DATA CS_STAT_INFO CB RMS: 1.106 ppm Count: 72 Average Difference: 0.041 +/- 1.113 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 71 Average Difference: -0.120 +/- 0.608 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.829 119.829 117.257 2.572 RESID 15 (N): HA 4.728 4.728 4.616 0.112 RESID 15 (N): C 175.877 175.877 175.652 0.225 RESID 15 (N): CA 53.570 53.570 53.532 0.037 RESID 15 (N): CB 38.660 38.660 38.599 0.061 RESID 15 (N): H 8.415 8.415 8.443 -0.028 RESID 16 (R): N 122.040 122.040 125.084 -3.044 RESID 16 (R): HA 4.218 4.218 4.365 -0.147 RESID 16 (R): CA 57.723 57.723 56.722 1.001 RESID 16 (R): CB 30.262 30.262 30.211 0.051 RESID 16 (R): H 8.338 8.338 8.835 -0.497 RESID 17 (H): N 118.569 118.569 119.516 -0.947 RESID 17 (H): HA 4.575 4.575 4.635 -0.060 RESID 17 (H): CA 58.376 58.376 57.388 0.988 RESID 17 (H): CB 30.352 30.352 31.094 -0.742 RESID 17 (H): H 8.390 8.390 8.701 -0.311 RESID 18 (A): N 122.055 122.055 122.391 -0.336 RESID 18 (A): HA 4.188 4.188 4.209 -0.021 RESID 18 (A): C 179.956 179.956 178.337 1.619 RESID 18 (A): CA 54.286 54.286 54.344 -0.058 RESID 18 (A): CB 18.815 18.815 18.211 0.604 RESID 18 (A): H 8.427 8.427 7.467 0.960 RESID 19 (A): N 122.616 122.616 120.206 2.410 RESID 19 (A): HA 4.276 4.276 4.015 0.261 RESID 19 (A): CA 55.050 55.050 54.519 0.531 RESID 19 (A): CB 18.336 18.336 18.319 0.017 RESID 19 (A): H 8.397 8.397 8.165 0.232 RESID 20 (D): N 118.761 118.761 118.738 0.023 RESID 20 (D): HA 4.832 4.832 4.344 0.488 RESID 20 (D): CA 56.649 56.649 57.041 -0.392 RESID 20 (D): CB 40.145 40.145 38.867 1.278 RESID 20 (D): H 8.305 8.305 8.583 -0.278 RESID 21 (Y): N 120.921 120.921 121.554 -0.633 RESID 21 (Y): HA 4.055 4.055 4.008 0.047 RESID 21 (Y): C 176.215 176.215 177.670 -1.455 RESID 21 (Y): CA 61.890 61.890 61.830 0.060 RESID 21 (Y): CB 38.556 38.556 38.339 0.217 RESID 21 (Y): H 8.662 8.662 7.386 1.276 RESID 22 (Q): N 117.709 117.709 117.330 0.379 RESID 22 (Q): HA 3.830 3.830 3.814 0.016 RESID 22 (Q): C 178.263 178.263 178.630 -0.367 RESID 22 (Q): CA 59.121 59.121 58.868 0.253 RESID 22 (Q): CB 27.518 27.518 28.195 -0.677 RESID 22 (Q): H 8.230 8.230 7.688 0.542 RESID 23 (Q): N 118.536 118.536 119.294 -0.758 RESID 23 (Q): HA 4.098 4.098 4.059 0.039 RESID 23 (Q): C 177.480 177.480 178.598 -1.118 RESID 23 (Q): CA 59.071 59.071 58.075 0.996 RESID 23 (Q): CB 28.888 28.888 28.385 0.503 RESID 23 (Q): H 7.998 7.998 8.237 -0.239 RESID 24 (L): N 121.913 121.913 121.083 0.830 RESID 24 (L): HA 3.439 3.439 3.090 0.349 RESID 24 (L): CA 58.095 58.095 57.666 0.429 RESID 24 (L): CB 41.718 41.718 41.618 0.100 RESID 24 (L): H 8.015 8.015 8.577 -0.562 RESID 25 (R): N 116.667 116.667 118.235 -1.568 RESID 25 (R): HA 3.397 3.397 3.604 -0.207 RESID 25 (R): C 177.480 177.480 178.591 -1.111 RESID 25 (R): CA 60.240 60.240 59.740 0.500 RESID 25 (R): CB 29.861 29.861 29.680 0.180 RESID 25 (R): H 7.973 7.973 7.848 0.125 RESID 26 (E): N 115.926 115.926 117.765 -1.839 RESID 26 (E): HA 3.830 3.830 3.949 -0.119 RESID 26 (E): CA 59.525 59.525 58.949 0.576 RESID 26 (E): CB 29.410 29.410 28.842 0.568 RESID 26 (E): H 8.145 8.145 8.101 0.044 RESID 27 (R): N 118.785 118.785 119.647 -0.862 RESID 27 (R): HA 4.141 4.141 4.116 0.025 RESID 27 (R): C 179.270 179.270 178.861 0.409 RESID 27 (R): CA 59.030 59.030 58.341 0.689 RESID 27 (R): CB 30.091 30.091 29.912 0.179 RESID 27 (R): H 8.265 8.265 7.920 0.345 RESID 28 (L): N 122.113 122.113 120.165 1.948 RESID 28 (L): HA 4.101 4.101 4.135 -0.034 RESID 28 (L): C 178.766 178.766 179.258 -0.492 RESID 28 (L): CA 58.589 58.589 57.745 0.844 RESID 28 (L): CB 42.536 42.536 41.808 0.728 RESID 28 (L): H 8.384 8.384 7.677 0.707 RESID 29 (I): N 117.570 117.570 117.927 -0.357 RESID 29 (I): HA 3.340 3.340 3.699 -0.359 RESID 29 (I): C 177.984 177.984 177.650 0.334 RESID 29 (I): CA 66.197 66.197 63.894 2.303 RESID 29 (I): CB 37.796 37.796 37.289 0.507 RESID 29 (I): H 7.905 7.905 8.006 -0.101 RESID 30 (Q): N 116.386 116.386 117.984 -1.598 RESID 30 (Q): HA 4.161 4.161 4.095 0.066 RESID 30 (Q): C 179.376 179.376 177.022 2.354 RESID 30 (Q): CA 58.432 58.432 58.368 0.064 RESID 30 (Q): CB 28.722 28.722 28.444 0.278 RESID 30 (Q): H 7.282 7.282 7.593 -0.311 RESID 31 (E): N 120.289 120.289 117.331 2.958 RESID 31 (E): HA 4.030 4.030 4.279 -0.249 RESID 31 (E): C 178.395 178.395 177.854 0.541 RESID 31 (E): CA 59.393 59.393 58.010 1.383 RESID 31 (E): CB 30.477 30.477 30.032 0.445 RESID 31 (E): H 8.811 8.811 7.593 1.218 RESID 32 (L): N 115.140 115.140 118.500 -3.360 RESID 32 (L): HA 4.382 4.382 4.316 0.066 RESID 32 (L): C 176.138 176.138 177.294 -1.156 RESID 32 (L): CA 54.115 54.115 55.194 -1.079 RESID 32 (L): CB 41.350 41.350 42.630 -1.280 RESID 32 (L): H 8.104 8.104 7.955 0.149 RESID 33 (N): N 116.740 116.740 115.991 0.749 RESID 33 (N): HA 4.451 4.451 4.389 0.062 RESID 33 (N): C 174.288 174.288 174.198 0.090 RESID 33 (N): CA 53.952 53.952 54.172 -0.221 RESID 33 (N): CB 36.926 36.926 37.636 -0.710 RESID 33 (N): H 7.790 7.790 8.015 -0.226 RESID 34 (L): N 117.167 117.167 114.445 2.722 RESID 34 (L): HA 4.807 4.807 4.887 -0.080 RESID 34 (L): C 176.540 176.540 175.631 0.909 RESID 34 (L): CA 53.113 53.113 53.223 -0.110 RESID 34 (L): CB 44.723 44.723 44.250 0.473 RESID 34 (L): H 7.743 7.743 7.546 0.197 RESID 35 (T): N 110.801 110.801 112.990 -2.189 RESID 35 (T): HA 4.806 4.806 4.627 0.179 RESID 35 (T): CA 59.532 59.532 59.556 -0.024 RESID 35 (T): CB 68.634 68.634 68.726 -0.092 RESID 35 (T): H 7.991 7.991 8.129 -0.138 RESID 36 (P): HA 4.077 4.077 4.070 0.007 RESID 36 (P): CA 65.653 65.653 65.785 -0.132 RESID 36 (P): CB 31.762 31.762 31.611 0.151 RESID 37 (Q): N 112.861 112.861 114.202 -1.341 RESID 37 (Q): HA 4.097 4.097 4.227 -0.130 RESID 37 (Q): CA 57.896 57.896 56.407 1.489 RESID 37 (Q): CB 27.971 27.971 27.666 0.305 RESID 37 (Q): H 7.998 7.998 8.452 -0.454 RESID 38 (Q): N 116.463 116.463 116.880 -0.417 RESID 38 (Q): HA 4.184 4.184 4.324 -0.140 RESID 38 (Q): C 175.595 175.595 176.244 -0.649 RESID 38 (Q): CA 56.420 56.420 55.444 0.976 RESID 38 (Q): CB 31.149 31.149 29.975 1.174 RESID 38 (Q): H 7.654 7.654 8.059 -0.405 RESID 39 (L): N 120.715 120.715 114.693 6.022 RESID 39 (L): HA 4.379 4.379 4.654 -0.275 RESID 39 (L): CA 53.979 53.979 52.636 1.343 RESID 39 (L): CB 41.823 41.823 44.500 -2.677 RESID 39 (L): H 7.268 7.268 7.206 0.062 RESID 40 (H): N 124.732 124.732 121.868 2.864 RESID 40 (H): HA 4.830 4.830 4.763 0.067 RESID 40 (H): CA 54.768 54.768 56.997 -2.229 RESID 40 (H): CB 31.330 31.330 28.977 2.353 RESID 40 (H): H 8.170 8.170 8.649 -0.479 RESID 42 (E): N 113.740 113.740 117.826 -4.086 RESID 42 (E): HA 4.543 4.543 4.319 0.224 RESID 42 (E): CA 55.317 55.317 56.330 -1.013 RESID 42 (E): CB 29.196 29.196 29.213 -0.017 RESID 42 (E): H 8.805 8.805 8.591 0.214 RESID 43 (S): N 118.020 118.020 115.187 2.833 RESID 43 (S): HA 4.088 4.088 4.465 -0.377 RESID 43 (S): CA 60.206 60.206 56.569 3.637 RESID 43 (S): CB 62.807 62.807 64.250 -1.443 RESID 43 (S): H 7.472 7.472 7.938 -0.466 RESID 44 (N): N 123.274 123.274 120.795 2.479 RESID 44 (N): HA 4.394 4.394 4.722 -0.328 RESID 44 (N): C 176.885 176.885 176.899 -0.014 RESID 44 (N): CA 54.003 54.003 54.399 -0.396 RESID 44 (N): CB 38.449 38.449 38.284 0.165 RESID 44 (N): H 8.800 8.800 8.575 0.225 RESID 45 (L): N 128.761 128.761 126.495 2.266 RESID 45 (L): HA 3.745 3.745 4.262 -0.517 RESID 45 (L): CA 57.144 57.144 56.504 0.640 RESID 45 (L): CB 42.295 42.295 41.920 0.375 RESID 45 (L): H 9.382 9.382 9.042 0.340 RESID 46 (I): N 119.381 119.381 117.463 1.918 RESID 46 (I): HA 4.263 4.263 4.130 0.133 RESID 46 (I): C 180.905 180.905 177.301 3.604 RESID 46 (I): CA 63.686 63.686 61.491 2.195 RESID 46 (I): CB 36.706 36.706 36.812 -0.106 RESID 46 (I): H 7.672 7.672 8.128 -0.456 RESID 47 (Q): N 121.800 121.800 116.541 5.259 RESID 47 (Q): HA 4.003 4.003 4.387 -0.384 RESID 47 (Q): C 177.706 177.706 175.712 1.994 RESID 47 (Q): CA 58.241 58.241 55.780 2.461 RESID 47 (Q): CB 28.030 28.030 29.570 -1.540 RESID 47 (Q): H 8.157 8.157 7.752 0.405 RESID 48 (A): N 117.705 117.705 121.504 -3.799 RESID 48 (A): HA 4.267 4.267 4.490 -0.223 RESID 48 (A): C 176.646 176.646 176.758 -0.112 RESID 48 (A): CA 52.724 52.724 51.136 1.588 RESID 48 (A): CB 18.615 18.615 20.934 -2.320 RESID 48 (A): H 7.441 7.441 7.170 0.271 RESID 49 (G): N 102.970 102.970 107.487 -4.517 RESID 49 (G): C 174.493 174.493 173.958 0.535 RESID 49 (G): CA 44.972 44.972 45.529 -0.557 RESID 49 (G): H 7.459 7.459 8.414 -0.955 RESID 50 (L): N 123.062 123.062 120.157 2.905 RESID 50 (L): HA 4.251 4.251 4.821 -0.570 RESID 50 (L): C 173.497 173.497 174.176 -0.679 RESID 50 (L): CA 56.214 56.214 54.296 1.918 RESID 50 (L): CB 41.778 41.778 44.729 -2.951 RESID 50 (L): H 8.543 8.543 7.649 0.894 RESID 54 (R): N 121.206 121.206 121.610 -0.404 RESID 54 (R): HA 4.091 4.091 3.971 0.120 RESID 54 (R): C 179.604 179.604 177.488 2.116 RESID 54 (R): CA 59.590 59.590 58.220 1.370 RESID 54 (R): CB 30.619 30.619 30.131 0.488 RESID 54 (R): H 8.456 8.456 8.112 0.344 RESID 55 (L): N 121.118 121.118 120.790 0.328 RESID 55 (L): HA 4.390 4.390 4.318 0.072 RESID 55 (L): CA 59.006 59.006 57.978 1.028 RESID 55 (L): CB 41.668 41.668 41.666 0.002 RESID 55 (L): H 9.057 9.057 8.248 0.809 RESID 56 (M): N 118.071 118.071 114.934 3.137 RESID 56 (M): HA 4.282 4.282 4.170 0.112 RESID 56 (M): CA 58.015 58.015 57.562 0.453 RESID 56 (M): CB 31.403 31.403 30.444 0.959 RESID 56 (M): H 7.954 7.954 8.179 -0.225 RESID 57 (R): N 119.697 119.697 120.196 -0.499 RESID 57 (R): HA 4.098 4.098 3.771 0.327 RESID 57 (R): CA 59.793 59.793 59.226 0.567 RESID 57 (R): CB 29.477 29.477 29.472 0.005 RESID 57 (R): H 7.616 7.616 7.240 0.376 RESID 58 (W): N 121.853 121.853 119.786 2.067 RESID 58 (W): HA 4.469 4.469 3.934 0.535 RESID 58 (W): CA 61.003 61.003 58.847 2.156 RESID 58 (W): CB 28.280 28.280 29.198 -0.918 RESID 58 (W): H 8.228 8.228 7.206 1.022 RESID 59 (L): N 121.724 121.724 119.447 2.277 RESID 59 (L): HA 4.263 4.263 3.780 0.483 RESID 59 (L): CA 58.987 58.987 58.435 0.552 RESID 59 (L): CB 40.871 40.871 40.955 -0.084 RESID 59 (L): H 8.654 8.654 8.066 0.588 RESID 60 (H): N 117.030 117.030 114.972 2.058 RESID 60 (H): HA 4.377 4.377 4.351 0.026 RESID 60 (H): CA 59.804 59.804 58.453 1.351 RESID 60 (H): CB 29.929 29.929 29.448 0.481 RESID 60 (H): H 7.916 7.916 7.537 0.379 RESID 61 (W): N 123.142 123.142 123.161 -0.019 RESID 61 (W): HA 4.013 4.013 4.175 -0.162 RESID 61 (W): CA 62.607 62.607 61.319 1.288 RESID 61 (W): CB 28.767 28.767 29.339 -0.572 RESID 61 (W): H 8.120 8.120 7.294 0.826 RESID 62 (F): N 120.033 120.033 115.896 4.137 RESID 62 (F): HA 4.195 4.195 4.884 -0.689 RESID 62 (F): CA 63.686 63.686 57.352 6.334 RESID 62 (F): CB 38.673 38.673 37.838 0.835 RESID 62 (F): H 9.446 9.446 7.739 1.707 RESID 63 (R): N 118.582 118.582 121.471 -2.889 RESID 63 (R): HA 4.254 4.254 4.198 0.056 RESID 63 (R): C 181.343 181.343 178.639 2.704 RESID 63 (R): CA 59.341 59.341 58.591 0.750 RESID 63 (R): CB 29.657 29.657 29.515 0.142 RESID 63 (R): H 8.681 8.681 8.721 -0.040 RESID 64 (K): N 122.757 122.757 119.089 3.668 RESID 64 (K): HA 4.029 4.029 4.164 -0.135 RESID 64 (K): C 177.573 177.573 177.398 0.175 RESID 64 (K): CA 58.695 58.695 58.094 0.600 RESID 64 (K): CB 31.428 31.428 31.277 0.151 RESID 64 (K): H 8.676 8.676 7.755 0.921 RESID 65 (N): N 115.716 115.716 117.122 -1.406 RESID 65 (N): HA 4.538 4.538 4.707 -0.169 RESID 65 (N): C 173.440 173.440 174.263 -0.823 RESID 65 (N): CA 53.719 53.719 52.524 1.195 RESID 65 (N): CB 39.000 39.000 38.252 0.748 RESID 65 (N): H 7.234 7.234 8.074 -0.840 RESID 66 (G): N 105.195 105.195 107.662 -2.467 RESID 66 (G): CA 45.537 45.537 45.806 -0.270 RESID 66 (G): H 7.596 7.596 7.947 -0.351 RESID 67 (Y): N 119.719 119.719 118.904 0.815 RESID 67 (Y): HA 4.554 4.554 4.339 0.215 RESID 67 (Y): CA 57.807 57.807 59.157 -1.350 RESID 67 (Y): CB 38.500 38.500 39.066 -0.566 RESID 67 (Y): H 8.237 8.237 7.544 0.693 RESID 68 (R): N 125.606 125.606 122.140 3.466 RESID 68 (R): HA 4.389 4.389 4.444 -0.055 RESID 68 (R): C 174.559 174.559 174.933 -0.374 RESID 68 (R): CA 55.676 55.676 56.291 -0.616 RESID 68 (R): CB 28.482 28.482 28.821 -0.339 RESID 68 (R): H 8.530 8.530 8.682 -0.152 RESID 69 (L): N 122.142 122.142 120.064 2.078 RESID 69 (L): HA 4.713 4.713 4.814 -0.101 RESID 69 (L): C 175.706 175.706 174.762 0.944 RESID 69 (L): CA 53.341 53.341 54.437 -1.096 RESID 69 (L): CB 44.311 44.311 44.621 -0.310 RESID 69 (L): H 7.407 7.407 7.887 -0.480 RESID 70 (T): N 109.735 109.735 117.433 -7.698 RESID 70 (T): HA 4.722 4.722 4.680 0.042 RESID 70 (T): CA 59.424 59.424 60.666 -1.242 RESID 70 (T): CB 72.076 72.076 71.585 0.491 RESID 70 (T): H 8.152 8.152 8.396 -0.244 RESID 71 (L): N 122.488 122.488 124.384 -1.896 RESID 71 (L): HA 3.876 3.876 4.031 -0.155 RESID 71 (L): C 178.622 178.622 179.054 -0.432 RESID 71 (L): CA 58.343 58.343 57.748 0.595 RESID 71 (L): CB 41.866 41.866 41.265 0.601 RESID 71 (L): H 8.820 8.820 8.653 0.167 RESID 72 (R): N 115.907 115.907 119.514 -3.607 RESID 72 (R): HA 3.779 3.779 4.210 -0.431 RESID 72 (R): C 178.980 178.980 178.424 0.556 RESID 72 (R): CA 59.258 59.258 59.585 -0.327 RESID 72 (R): CB 29.615 29.615 29.956 -0.341 RESID 72 (R): H 8.268 8.268 8.524 -0.256 RESID 73 (E): N 117.413 117.413 119.172 -1.759 RESID 73 (E): HA 3.929 3.929 4.115 -0.186 RESID 73 (E): CA 59.103 59.103 59.521 -0.418 RESID 73 (E): CB 29.750 29.750 28.777 0.973 RESID 73 (E): H 7.438 7.438 7.876 -0.438 RESID 74 (L): N 117.442 117.442 117.800 -0.358 RESID 74 (L): HA 3.906 3.906 4.611 -0.705 RESID 74 (L): C 179.405 179.405 178.331 1.074 RESID 74 (L): CA 57.395 57.395 56.777 0.618 RESID 74 (L): CB 41.861 41.861 41.252 0.609 RESID 74 (L): H 7.358 7.358 7.450 -0.092 RESID 75 (Y): N 115.237 115.237 117.798 -2.561 RESID 75 (Y): HA 4.036 4.036 4.443 -0.407 RESID 75 (Y): C 176.882 176.882 177.830 -0.948 RESID 75 (Y): CA 60.229 60.229 60.504 -0.275 RESID 75 (Y): CB 39.484 39.484 38.353 1.131 RESID 75 (Y): H 8.088 8.088 7.312 0.775 RESID 76 (A): N 118.861 118.861 121.359 -2.498 RESID 76 (A): HA 3.948 3.948 4.333 -0.385 RESID 76 (A): C 178.170 178.170 177.405 0.765 RESID 76 (A): CA 54.270 54.270 53.522 0.748 RESID 76 (A): CB 18.494 18.494 19.593 -1.099 RESID 76 (A): H 7.793 7.793 8.184 -0.391 RESID 77 (A): N 116.989 116.989 120.871 -3.882 RESID 77 (A): C 173.807 173.807 174.588 -0.781 RESID 77 (A): CA 49.652 49.652 49.384 0.268 RESID 77 (A): CB 19.173 19.173 19.458 -0.285 RESID 77 (A): H 6.639 6.639 8.095 -1.456 RESID 78 (P): HA 5.017 5.017 5.283 -0.266 RESID 78 (P): CA 61.518 61.518 62.532 -1.014 RESID 78 (P): CB 26.471 26.471 30.343 -3.872 RESID 79 (T): N 111.926 111.926 113.121 -1.195 RESID 79 (T): HA 4.384 4.384 4.450 -0.066 RESID 79 (T): C 172.978 172.978 174.603 -1.625 RESID 79 (T): CA 58.065 58.065 59.871 -1.806 RESID 79 (T): CB 72.268 72.268 72.216 0.052 RESID 79 (T): H 7.665 7.665 7.307 0.358 RESID 80 (L): N 123.225 123.225 125.066 -1.841 RESID 80 (L): HA 3.742 3.742 3.738 0.004 RESID 80 (L): CA 58.162 58.162 58.205 -0.042 RESID 80 (L): CB 41.569 41.569 41.249 0.320 RESID 80 (L): H 9.616 9.616 8.354 1.262 RESID 81 (A): N 119.691 119.691 121.481 -1.790 RESID 81 (A): HA 4.145 4.145 3.894 0.251 RESID 81 (A): C 181.058 181.058 179.179 1.879 RESID 81 (A): CA 54.950 54.950 55.098 -0.148 RESID 81 (A): CB 18.381 18.381 18.065 0.316 RESID 81 (A): H 8.820 8.820 8.274 0.546 RESID 82 (A): N 122.226 122.226 120.446 1.780 RESID 82 (A): HA 4.220 4.220 4.103 0.117 RESID 82 (A): C 181.840 181.840 179.495 2.345 RESID 82 (A): CA 54.843 54.843 54.533 0.310 RESID 82 (A): CB 19.041 19.041 18.750 0.291 RESID 82 (A): H 8.251 8.251 7.458 0.793 RESID 83 (W): N 123.378 123.378 118.689 4.689 RESID 83 (W): HA 4.535 4.535 4.337 0.198 RESID 83 (W): C 178.554 178.554 178.557 -0.003 RESID 83 (W): CA 59.569 59.569 58.646 0.923 RESID 83 (W): CB 28.215 28.215 28.401 -0.186 RESID 83 (W): H 9.365 9.365 8.273 1.092 RESID 84 (N): N 118.259 118.259 118.162 0.097 RESID 84 (N): HA 4.617 4.617 4.048 0.569 RESID 84 (N): C 177.349 177.349 176.987 0.362 RESID 84 (N): CA 57.110 57.110 56.567 0.543 RESID 84 (N): CB 39.230 39.230 37.934 1.296 RESID 84 (N): H 9.144 9.144 8.522 0.622 RESID 85 (Q): N 116.239 116.239 118.617 -2.378 RESID 85 (Q): HA 4.005 4.005 4.116 -0.111 RESID 85 (Q): C 179.442 179.442 178.949 0.493 RESID 85 (Q): CA 58.775 58.775 57.704 1.071 RESID 85 (Q): CB 27.824 27.824 28.214 -0.390 RESID 85 (Q): H 7.498 7.498 7.466 0.032 RESID 86 (L): N 121.605 121.605 120.518 1.087 RESID 86 (L): HA 4.040 4.040 3.941 0.099 RESID 86 (L): C 179.299 179.299 179.171 0.128 RESID 86 (L): CA 57.983 57.983 58.075 -0.092 RESID 86 (L): CB 41.896 41.896 41.526 0.370 RESID 86 (L): H 8.166 8.166 8.020 0.146 RESID 87 (M): N 117.886 117.886 117.472 0.414 RESID 87 (M): HA 3.750 3.750 4.013 -0.263 RESID 87 (M): C 177.891 177.891 178.260 -0.369 RESID 87 (M): CA 59.509 59.509 58.911 0.598 RESID 87 (M): CB 34.881 34.881 32.374 2.507 RESID 87 (M): H 8.212 8.212 7.326 0.886 RESID 88 (L): N 117.541 117.541 115.721 1.820 RESID 88 (L): HA 4.059 4.059 4.249 -0.190 RESID 88 (L): C 179.033 179.033 178.424 0.609 RESID 88 (L): CA 57.182 57.182 58.394 -1.212 RESID 88 (L): CB 42.400 42.400 41.201 1.199 RESID 88 (L): H 7.893 7.893 7.985 -0.092 RESID 89 (S): N 113.194 113.194 113.250 -0.056 RESID 89 (S): HA 4.036 4.036 4.528 -0.492 RESID 89 (S): C 174.880 174.880 174.173 0.707 RESID 89 (S): CA 59.957 59.957 57.917 2.040 RESID 89 (S): CB 63.956 63.956 63.397 0.560 RESID 89 (S): H 7.951 7.951 8.128 -0.177 RESID 90 (R): N 121.967 121.967 117.843 4.124 RESID 90 (R): HA 4.705 4.705 4.141 0.564 RESID 90 (R): C 175.626 175.626 175.424 0.202 RESID 90 (R): CA 53.937 53.937 56.869 -2.932 RESID 90 (R): CB 29.589 29.589 27.602 1.987 RESID 90 (R): H 7.913 7.913 8.536 -0.623 RESID 91 (S): N 117.139 117.139 107.553 9.586 RESID 91 (S): C 173.346 173.346 173.456 -0.110 RESID 91 (S): CA 57.077 57.077 59.444 -2.368 RESID 91 (S): CB 63.455 63.455 60.481 2.974 RESID 91 (S): H 7.731 7.731 8.137 -0.406 RESID 92 (P): HA 4.423 4.423 4.326 0.097 RESID 92 (P): CA 63.392 63.392 64.847 -1.455 RESID 92 (P): CB 31.895 31.895 31.850 0.045 N HA C CA CB H RESID 16 (R): -3.044 -0.147 ----- 1.001 0.051 -0.497 RESID 17 (H): -0.947 -0.060 ----- 0.988 -0.742 -0.311 RESID 18 (A): -0.336 -0.021 1.619 -0.058 0.604 0.960 RESID 19 (A): 2.410 0.261 ----- 0.531 0.017 0.232 RESID 20 (D): 0.023 0.488 ----- -0.392 1.278 -0.278 RESID 21 (Y): -0.633 0.047 -1.455 0.060 0.217 1.276 RESID 22 (Q): 0.379 0.016 -0.367 0.253 -0.677 0.542 RESID 23 (Q): -0.758 0.039 -1.118 0.996 0.503 -0.239 RESID 24 (L): 0.830 0.349 ----- 0.429 0.100 -0.562 RESID 25 (R): -1.568 -0.207 -1.111 0.500 0.180 0.125 RESID 26 (E): -1.839 -0.119 ----- 0.576 0.568 0.044 RESID 27 (R): -0.862 0.025 0.409 0.689 0.179 0.345 RESID 28 (L): 1.948 -0.034 -0.492 0.844 0.728 0.707 RESID 29 (I): -0.357 -0.359 0.334 2.303 0.507 -0.101 RESID 30 (Q): -1.598 0.066 2.354 0.064 0.278 -0.311 RESID 31 (E): 2.958 -0.249 0.541 1.383 0.445 1.218 RESID 32 (L): -3.360 0.066 -1.156 -1.079 -1.280 0.149 RESID 33 (N): 0.749 0.062 0.090 -0.221 -0.710 -0.226 RESID 34 (L): 2.722 -0.080 0.909 -0.110 0.473 0.197 RESID 35 (T): -2.189 0.179 ----- -0.024 -0.092 -0.138 RESID 36 (P): ----- 0.007 ----- -0.132 0.151 ----- RESID 37 (Q): -1.341 -0.130 ----- 1.489 0.305 -0.454 RESID 38 (Q): -0.417 -0.140 -0.649 0.976 1.174 -0.405 RESID 39 (L): 6.022 -0.275 ----- 1.343 -2.677 0.062 RESID 40 (H): 2.864 0.067 ----- -2.229 2.353 -0.479 RESID 42 (E): -4.086 0.224 ----- -1.013 -0.017 0.214 RESID 43 (S): 2.833 -0.377 ----- 3.637 -1.443 -0.466 RESID 44 (N): 2.479 -0.328 -0.014 -0.396 0.165 0.225 RESID 45 (L): 2.266 -0.517 ----- 0.640 0.375 0.340 RESID 46 (I): 1.918 0.133 3.604 2.195 -0.106 -0.456 RESID 47 (Q): 5.259 -0.384 1.994 2.461 -1.540 0.405 RESID 48 (A): -3.799 -0.223 -0.112 1.588 -2.320 0.271 RESID 49 (G): -4.517 ----- 0.535 -0.557 ----- -0.955 RESID 50 (L): 2.905 -0.570 -0.679 1.918 -2.951 0.894 RESID 54 (R): -0.404 0.120 2.116 1.370 0.488 0.344 RESID 55 (L): 0.328 0.072 ----- 1.028 0.002 0.809 RESID 56 (M): 3.137 0.112 ----- 0.453 0.959 -0.225 RESID 57 (R): -0.499 0.327 ----- 0.567 0.005 0.376 RESID 58 (W): 2.067 0.535 ----- 2.156 -0.918 1.022 RESID 59 (L): 2.277 0.483 ----- 0.552 -0.084 0.588 RESID 60 (H): 2.058 0.026 ----- 1.351 0.481 0.379 RESID 61 (W): -0.019 -0.162 ----- 1.288 -0.572 0.826 RESID 62 (F): 4.137 -0.689 ----- 6.334 0.835 1.707 RESID 63 (R): -2.889 0.056 2.704 0.750 0.142 -0.040 RESID 64 (K): 3.668 -0.135 0.175 0.600 0.151 0.921 RESID 65 (N): -1.406 -0.169 -0.823 1.195 0.748 -0.840 RESID 66 (G): -2.467 ----- ----- -0.270 ----- -0.351 RESID 67 (Y): 0.815 0.215 ----- -1.350 -0.566 0.693 RESID 68 (R): 3.466 -0.055 -0.374 -0.616 -0.339 -0.152 RESID 69 (L): 2.078 -0.101 0.944 -1.096 -0.310 -0.480 RESID 70 (T): -7.698 0.042 ----- -1.242 0.491 -0.244 RESID 71 (L): -1.896 -0.155 -0.432 0.595 0.601 0.167 RESID 72 (R): -3.607 -0.431 0.556 -0.327 -0.341 -0.256 RESID 73 (E): -1.759 -0.186 ----- -0.418 0.973 -0.438 RESID 74 (L): -0.358 -0.705 1.074 0.618 0.609 -0.092 RESID 75 (Y): -2.561 -0.407 -0.948 -0.275 1.131 0.775 RESID 76 (A): -2.498 -0.385 0.765 0.748 -1.099 -0.391 RESID 77 (A): -3.882 ----- -0.781 0.268 -0.285 -1.456 RESID 78 (P): ----- -0.266 ----- -1.014 -3.872 ----- RESID 79 (T): -1.195 -0.066 -1.625 -1.806 0.052 0.358 RESID 80 (L): -1.841 0.004 ----- -0.042 0.320 1.262 RESID 81 (A): -1.790 0.251 1.879 -0.148 0.316 0.546 RESID 82 (A): 1.780 0.117 2.345 0.310 0.291 0.793 RESID 83 (W): 4.689 0.198 -0.003 0.923 -0.186 1.092 RESID 84 (N): 0.097 0.569 0.362 0.543 1.296 0.622 RESID 85 (Q): -2.378 -0.111 0.493 1.071 -0.390 0.032 RESID 86 (L): 1.087 0.099 0.128 -0.092 0.370 0.146 RESID 87 (M): 0.414 -0.263 -0.369 0.598 2.507 0.886 RESID 88 (L): 1.820 -0.190 0.609 -1.212 1.199 -0.092 RESID 89 (S): -0.056 -0.492 0.707 2.040 0.560 -0.177 RESID 90 (R): 4.124 0.564 0.202 -2.932 1.987 -0.623 RESID 91 (S): 9.586 ----- -0.110 -2.368 2.974 -0.406 RESID 92 (P): ----- 0.097 ----- -1.455 0.045 ----- DATA CS_STAT_INFO N RMS: 2.845 ppm Count: 71 Average Difference: -0.252 +/- 2.854 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 74 Average Difference: 0.033 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 1.197 ppm Count: 45 Average Difference: -0.335 +/- 1.162 ppm DATA CS_STAT_INFO CA RMS: 1.405 ppm Count: 74 Average Difference: -0.397 +/- 1.357 ppm DATA CS_STAT_INFO CB RMS: 1.100 ppm Count: 72 Average Difference: -0.093 +/- 1.104 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 71 Average Difference: -0.146 +/- 0.599 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 15 (N): N 119.829 119.829 119.005 0.824 RESID 15 (N): HA 4.728 4.728 4.784 -0.056 RESID 15 (N): C 175.877 175.877 176.381 -0.504 RESID 15 (N): CA 53.570 53.570 52.485 1.085 RESID 15 (N): CB 38.660 38.660 38.815 -0.155 RESID 15 (N): H 8.415 8.415 8.344 0.071 RESID 16 (R): N 122.040 122.040 126.119 -4.079 RESID 16 (R): HA 4.218 4.218 4.144 0.074 RESID 16 (R): CA 57.723 57.723 56.878 0.845 RESID 16 (R): CB 30.262 30.262 29.731 0.531 RESID 16 (R): H 8.338 8.338 8.787 -0.449 RESID 17 (H): N 118.569 118.569 118.632 -0.063 RESID 17 (H): HA 4.575 4.575 4.472 0.103 RESID 17 (H): CA 58.376 58.376 58.394 -0.018 RESID 17 (H): CB 30.352 30.352 29.670 0.682 RESID 17 (H): H 8.390 8.390 7.947 0.443 RESID 18 (A): N 122.055 122.055 120.614 1.441 RESID 18 (A): HA 4.188 4.188 4.230 -0.042 RESID 18 (A): C 179.956 179.956 177.615 2.341 RESID 18 (A): CA 54.286 54.286 53.535 0.751 RESID 18 (A): CB 18.815 18.815 18.702 0.113 RESID 18 (A): H 8.427 8.427 7.600 0.827 RESID 19 (A): N 122.616 122.616 119.551 3.065 RESID 19 (A): HA 4.276 4.276 4.491 -0.215 RESID 19 (A): CA 55.050 55.050 53.991 1.059 RESID 19 (A): CB 18.336 18.336 19.541 -1.205 RESID 19 (A): H 8.397 8.397 7.698 0.699 RESID 20 (D): N 118.761 118.761 120.358 -1.597 RESID 20 (D): HA 4.832 4.832 4.518 0.314 RESID 20 (D): CA 56.649 56.649 57.187 -0.538 RESID 20 (D): CB 40.145 40.145 41.010 -0.865 RESID 20 (D): H 8.305 8.305 7.722 0.583 RESID 21 (Y): N 120.921 120.921 120.311 0.610 RESID 21 (Y): HA 4.055 4.055 4.297 -0.242 RESID 21 (Y): C 176.215 176.215 177.432 -1.217 RESID 21 (Y): CA 61.890 61.890 61.408 0.482 RESID 21 (Y): CB 38.556 38.556 38.558 -0.002 RESID 21 (Y): H 8.662 8.662 8.447 0.215 RESID 22 (Q): N 117.709 117.709 115.675 2.034 RESID 22 (Q): HA 3.830 3.830 4.081 -0.251 RESID 22 (Q): C 178.263 178.263 178.777 -0.514 RESID 22 (Q): CA 59.121 59.121 58.367 0.754 RESID 22 (Q): CB 27.518 27.518 28.049 -0.531 RESID 22 (Q): H 8.230 8.230 7.961 0.269 RESID 23 (Q): N 118.536 118.536 119.559 -1.023 RESID 23 (Q): HA 4.098 4.098 4.206 -0.108 RESID 23 (Q): C 177.480 177.480 178.364 -0.884 RESID 23 (Q): CA 59.071 59.071 58.088 0.983 RESID 23 (Q): CB 28.888 28.888 28.597 0.291 RESID 23 (Q): H 7.998 7.998 7.827 0.171 RESID 24 (L): N 121.913 121.913 121.305 0.608 RESID 24 (L): HA 3.439 3.439 3.116 0.323 RESID 24 (L): CA 58.095 58.095 57.729 0.366 RESID 24 (L): CB 41.718 41.718 41.581 0.137 RESID 24 (L): H 8.015 8.015 8.260 -0.245 RESID 25 (R): N 116.667 116.667 117.197 -0.530 RESID 25 (R): HA 3.397 3.397 3.630 -0.233 RESID 25 (R): C 177.480 177.480 178.294 -0.814 RESID 25 (R): CA 60.240 60.240 59.678 0.562 RESID 25 (R): CB 29.861 29.861 29.602 0.259 RESID 25 (R): H 7.973 7.973 7.551 0.422 RESID 26 (E): N 115.926 115.926 119.668 -3.742 RESID 26 (E): HA 3.830 3.830 3.985 -0.155 RESID 26 (E): CA 59.525 59.525 59.205 0.320 RESID 26 (E): CB 29.410 29.410 29.510 -0.100 RESID 26 (E): H 8.145 8.145 7.552 0.593 RESID 27 (R): N 118.785 118.785 118.382 0.403 RESID 27 (R): HA 4.141 4.141 4.415 -0.274 RESID 27 (R): C 179.270 179.270 179.230 0.040 RESID 27 (R): CA 59.030 59.030 58.678 0.352 RESID 27 (R): CB 30.091 30.091 29.915 0.176 RESID 27 (R): H 8.265 8.265 7.813 0.452 RESID 28 (L): N 122.113 122.113 120.991 1.122 RESID 28 (L): HA 4.101 4.101 4.076 0.025 RESID 28 (L): C 178.766 178.766 179.142 -0.376 RESID 28 (L): CA 58.589 58.589 57.918 0.671 RESID 28 (L): CB 42.536 42.536 41.535 1.001 RESID 28 (L): H 8.384 8.384 7.609 0.775 RESID 29 (I): N 117.570 117.570 117.003 0.567 RESID 29 (I): HA 3.340 3.340 3.666 -0.326 RESID 29 (I): C 177.984 177.984 177.844 0.140 RESID 29 (I): CA 66.197 66.197 64.399 1.798 RESID 29 (I): CB 37.796 37.796 37.266 0.530 RESID 29 (I): H 7.905 7.905 7.734 0.171 RESID 30 (Q): N 116.386 116.386 117.573 -1.187 RESID 30 (Q): HA 4.161 4.161 4.011 0.150 RESID 30 (Q): C 179.376 179.376 177.885 1.491 RESID 30 (Q): CA 58.432 58.432 58.816 -0.384 RESID 30 (Q): CB 28.722 28.722 28.445 0.277 RESID 30 (Q): H 7.282 7.282 7.542 -0.260 RESID 31 (E): N 120.289 120.289 118.059 2.230 RESID 31 (E): HA 4.030 4.030 4.227 -0.197 RESID 31 (E): C 178.395 178.395 178.315 0.080 RESID 31 (E): CA 59.393 59.393 57.837 1.556 RESID 31 (E): CB 30.477 30.477 29.866 0.611 RESID 31 (E): H 8.811 8.811 7.808 1.003 RESID 32 (L): N 115.140 115.140 118.001 -2.861 RESID 32 (L): HA 4.382 4.382 4.338 0.044 RESID 32 (L): C 176.138 176.138 177.023 -0.885 RESID 32 (L): CA 54.115 54.115 54.952 -0.837 RESID 32 (L): CB 41.350 41.350 42.314 -0.964 RESID 32 (L): H 8.104 8.104 7.785 0.319 RESID 33 (N): N 116.740 116.740 116.406 0.334 RESID 33 (N): HA 4.451 4.451 4.397 0.054 RESID 33 (N): C 174.288 174.288 174.185 0.103 RESID 33 (N): CA 53.952 53.952 53.889 0.062 RESID 33 (N): CB 36.926 36.926 38.191 -1.265 RESID 33 (N): H 7.790 7.790 7.853 -0.063 RESID 34 (L): N 117.167 117.167 118.653 -1.486 RESID 34 (L): HA 4.807 4.807 4.804 0.003 RESID 34 (L): C 176.540 176.540 174.896 1.644 RESID 34 (L): CA 53.113 53.113 52.888 0.225 RESID 34 (L): CB 44.723 44.723 45.777 -1.054 RESID 34 (L): H 7.743 7.743 7.739 0.004 RESID 35 (T): N 110.801 110.801 113.405 -2.604 RESID 35 (T): HA 4.806 4.806 4.820 -0.014 RESID 35 (T): CA 59.532 59.532 58.322 1.210 RESID 35 (T): CB 68.634 68.634 69.863 -1.229 RESID 35 (T): H 7.991 7.991 7.909 0.082 RESID 36 (P): HA 4.077 4.077 4.187 -0.110 RESID 36 (P): CA 65.653 65.653 65.257 0.396 RESID 36 (P): CB 31.762 31.762 31.803 -0.041 RESID 37 (Q): N 112.861 112.861 113.818 -0.957 RESID 37 (Q): HA 4.097 4.097 4.223 -0.126 RESID 37 (Q): CA 57.896 57.896 56.721 1.175 RESID 37 (Q): CB 27.971 27.971 27.652 0.319 RESID 37 (Q): H 7.998 7.998 8.387 -0.389 RESID 38 (Q): N 116.463 116.463 117.239 -0.776 RESID 38 (Q): HA 4.184 4.184 4.319 -0.135 RESID 38 (Q): C 175.595 175.595 175.419 0.176 RESID 38 (Q): CA 56.420 56.420 55.308 1.112 RESID 38 (Q): CB 31.149 31.149 29.977 1.173 RESID 38 (Q): H 7.654 7.654 7.859 -0.205 RESID 39 (L): N 120.715 120.715 117.742 2.973 RESID 39 (L): HA 4.379 4.379 4.500 -0.121 RESID 39 (L): CA 53.979 53.979 53.631 0.348 RESID 39 (L): CB 41.823 41.823 43.316 -1.493 RESID 39 (L): H 7.268 7.268 7.066 0.202 RESID 40 (H): N 124.732 124.732 120.934 3.798 RESID 40 (H): HA 4.830 4.830 4.627 0.203 RESID 40 (H): CA 54.768 54.768 56.507 -1.739 RESID 40 (H): CB 31.330 31.330 30.181 1.149 RESID 40 (H): H 8.170 8.170 8.445 -0.275 RESID 42 (E): N 113.740 113.740 117.955 -4.215 RESID 42 (E): HA 4.543 4.543 4.278 0.265 RESID 42 (E): CA 55.317 55.317 56.953 -1.635 RESID 42 (E): CB 29.196 29.196 29.235 -0.040 RESID 42 (E): H 8.805 8.805 8.734 0.071 RESID 43 (S): N 118.020 118.020 114.962 3.058 RESID 43 (S): HA 4.088 4.088 4.445 -0.357 RESID 43 (S): CA 60.206 60.206 58.050 2.156 RESID 43 (S): CB 62.807 62.807 65.426 -2.619 RESID 43 (S): H 7.472 7.472 8.039 -0.567 RESID 44 (N): N 123.274 123.274 118.868 4.406 RESID 44 (N): HA 4.394 4.394 4.958 -0.564 RESID 44 (N): C 176.885 176.885 177.230 -0.345 RESID 44 (N): CA 54.003 54.003 53.264 0.739 RESID 44 (N): CB 38.449 38.449 39.414 -0.965 RESID 44 (N): H 8.800 8.800 8.630 0.170 RESID 45 (L): N 128.761 128.761 122.168 6.593 RESID 45 (L): HA 3.745 3.745 4.222 -0.477 RESID 45 (L): CA 57.144 57.144 57.234 -0.090 RESID 45 (L): CB 42.295 42.295 41.842 0.453 RESID 45 (L): H 9.382 9.382 8.703 0.679 RESID 46 (I): N 119.381 119.381 115.766 3.615 RESID 46 (I): HA 4.263 4.263 4.198 0.065 RESID 46 (I): C 180.905 180.905 176.803 4.102 RESID 46 (I): CA 63.686 63.686 62.362 1.324 RESID 46 (I): CB 36.706 36.706 37.321 -0.614 RESID 46 (I): H 7.672 7.672 8.143 -0.471 RESID 47 (Q): N 121.800 121.800 117.578 4.222 RESID 47 (Q): HA 4.003 4.003 4.237 -0.234 RESID 47 (Q): C 177.706 177.706 175.572 2.134 RESID 47 (Q): CA 58.241 58.241 56.479 1.762 RESID 47 (Q): CB 28.030 28.030 29.279 -1.249 RESID 47 (Q): H 8.157 8.157 7.619 0.538 RESID 48 (A): N 117.705 117.705 121.744 -4.039 RESID 48 (A): HA 4.267 4.267 4.687 -0.420 RESID 48 (A): C 176.646 176.646 176.452 0.194 RESID 48 (A): CA 52.724 52.724 50.543 2.181 RESID 48 (A): CB 18.615 18.615 20.785 -2.170 RESID 48 (A): H 7.441 7.441 7.244 0.197 RESID 49 (G): N 102.970 102.970 107.250 -4.280 RESID 49 (G): C 174.493 174.493 173.649 0.844 RESID 49 (G): CA 44.972 44.972 45.462 -0.490 RESID 49 (G): H 7.459 7.459 8.415 -0.956 RESID 50 (L): N 123.062 123.062 126.847 -3.785 RESID 50 (L): HA 4.251 4.251 4.812 -0.561 RESID 50 (L): C 173.497 173.497 175.126 -1.629 RESID 50 (L): CA 56.214 56.214 54.381 1.833 RESID 50 (L): CB 41.778 41.778 44.325 -2.547 RESID 50 (L): H 8.543 8.543 7.860 0.683 RESID 54 (R): N 121.206 121.206 121.940 -0.734 RESID 54 (R): HA 4.091 4.091 3.844 0.247 RESID 54 (R): C 179.604 179.604 177.739 1.865 RESID 54 (R): CA 59.590 59.590 57.842 1.748 RESID 54 (R): CB 30.619 30.619 30.390 0.229 RESID 54 (R): H 8.456 8.456 8.007 0.449 RESID 55 (L): N 121.118 121.118 121.291 -0.173 RESID 55 (L): HA 4.390 4.390 4.368 0.022 RESID 55 (L): CA 59.006 59.006 58.639 0.367 RESID 55 (L): CB 41.668 41.668 41.877 -0.209 RESID 55 (L): H 9.057 9.057 8.578 0.479 RESID 56 (M): N 118.071 118.071 114.635 3.436 RESID 56 (M): HA 4.282 4.282 4.255 0.027 RESID 56 (M): CA 58.015 58.015 56.358 1.657 RESID 56 (M): CB 31.403 31.403 30.833 0.570 RESID 56 (M): H 7.954 7.954 8.000 -0.046 RESID 57 (R): N 119.697 119.697 120.815 -1.118 RESID 57 (R): HA 4.098 4.098 3.830 0.268 RESID 57 (R): CA 59.793 59.793 59.583 0.210 RESID 57 (R): CB 29.477 29.477 29.717 -0.240 RESID 57 (R): H 7.616 7.616 7.326 0.290 RESID 58 (W): N 121.853 121.853 120.080 1.773 RESID 58 (W): HA 4.469 4.469 4.082 0.387 RESID 58 (W): CA 61.003 61.003 58.824 2.179 RESID 58 (W): CB 28.280 28.280 29.268 -0.988 RESID 58 (W): H 8.228 8.228 7.314 0.914 RESID 59 (L): N 121.724 121.724 118.134 3.590 RESID 59 (L): HA 4.263 4.263 3.944 0.319 RESID 59 (L): CA 58.987 58.987 58.106 0.881 RESID 59 (L): CB 40.871 40.871 40.998 -0.127 RESID 59 (L): H 8.654 8.654 7.744 0.910 RESID 60 (H): N 117.030 117.030 117.966 -0.936 RESID 60 (H): HA 4.377 4.377 4.270 0.107 RESID 60 (H): CA 59.804 59.804 59.621 0.183 RESID 60 (H): CB 29.929 29.929 30.235 -0.306 RESID 60 (H): H 7.916 7.916 7.712 0.204 RESID 61 (W): N 123.142 123.142 121.782 1.360 RESID 61 (W): HA 4.013 4.013 4.280 -0.267 RESID 61 (W): CA 62.607 62.607 61.049 1.558 RESID 61 (W): CB 28.767 28.767 29.548 -0.781 RESID 61 (W): H 8.120 8.120 7.756 0.364 RESID 62 (F): N 120.033 120.033 113.283 6.750 RESID 62 (F): HA 4.195 4.195 4.464 -0.269 RESID 62 (F): CA 63.686 63.686 59.192 4.494 RESID 62 (F): CB 38.673 38.673 37.635 1.038 RESID 62 (F): H 9.446 9.446 7.444 2.002 RESID 63 (R): N 118.582 118.582 122.327 -3.745 RESID 63 (R): HA 4.254 4.254 4.257 -0.003 RESID 63 (R): C 181.343 181.343 178.766 2.577 RESID 63 (R): CA 59.341 59.341 58.433 0.908 RESID 63 (R): CB 29.657 29.657 29.504 0.153 RESID 63 (R): H 8.681 8.681 7.805 0.876 RESID 64 (K): N 122.757 122.757 119.729 3.028 RESID 64 (K): HA 4.029 4.029 3.980 0.049 RESID 64 (K): C 177.573 177.573 176.563 1.010 RESID 64 (K): CA 58.695 58.695 58.435 0.260 RESID 64 (K): CB 31.428 31.428 31.838 -0.410 RESID 64 (K): H 8.676 8.676 7.563 1.113 RESID 65 (N): N 115.716 115.716 113.666 2.050 RESID 65 (N): HA 4.538 4.538 4.521 0.017 RESID 65 (N): C 173.440 173.440 174.620 -1.180 RESID 65 (N): CA 53.719 53.719 52.270 1.449 RESID 65 (N): CB 39.000 39.000 38.754 0.246 RESID 65 (N): H 7.234 7.234 7.682 -0.448 RESID 66 (G): N 105.195 105.195 106.294 -1.099 RESID 66 (G): CA 45.537 45.537 45.097 0.440 RESID 66 (G): H 7.596 7.596 7.771 -0.175 RESID 67 (Y): N 119.719 119.719 121.113 -1.394 RESID 67 (Y): HA 4.554 4.554 4.433 0.121 RESID 67 (Y): CA 57.807 57.807 58.329 -0.522 RESID 67 (Y): CB 38.500 38.500 37.786 0.714 RESID 67 (Y): H 8.237 8.237 7.757 0.480 RESID 68 (R): N 125.606 125.606 126.046 -0.440 RESID 68 (R): HA 4.389 4.389 4.532 -0.143 RESID 68 (R): C 174.559 174.559 174.510 0.049 RESID 68 (R): CA 55.676 55.676 56.163 -0.487 RESID 68 (R): CB 28.482 28.482 29.926 -1.444 RESID 68 (R): H 8.530 8.530 8.641 -0.111 RESID 69 (L): N 122.142 122.142 123.408 -1.266 RESID 69 (L): HA 4.713 4.713 4.893 -0.180 RESID 69 (L): C 175.706 175.706 176.814 -1.108 RESID 69 (L): CA 53.341 53.341 53.043 0.298 RESID 69 (L): CB 44.311 44.311 45.903 -1.592 RESID 69 (L): H 7.407 7.407 8.218 -0.811 RESID 70 (T): N 109.735 109.735 114.147 -4.412 RESID 70 (T): HA 4.722 4.722 4.681 0.041 RESID 70 (T): CA 59.424 59.424 60.555 -1.131 RESID 70 (T): CB 72.076 72.076 70.509 1.567 RESID 70 (T): H 8.152 8.152 9.605 -1.453 RESID 71 (L): N 122.488 122.488 123.606 -1.118 RESID 71 (L): HA 3.876 3.876 3.974 -0.098 RESID 71 (L): C 178.622 178.622 178.942 -0.320 RESID 71 (L): CA 58.343 58.343 57.731 0.612 RESID 71 (L): CB 41.866 41.866 41.340 0.526 RESID 71 (L): H 8.820 8.820 8.792 0.028 RESID 72 (R): N 115.907 115.907 119.384 -3.477 RESID 72 (R): HA 3.779 3.779 4.395 -0.616 RESID 72 (R): C 178.980 178.980 178.381 0.599 RESID 72 (R): CA 59.258 59.258 58.929 0.329 RESID 72 (R): CB 29.615 29.615 30.051 -0.436 RESID 72 (R): H 8.268 8.268 8.555 -0.287 RESID 73 (E): N 117.413 117.413 119.338 -1.925 RESID 73 (E): HA 3.929 3.929 4.144 -0.215 RESID 73 (E): CA 59.103 59.103 59.277 -0.174 RESID 73 (E): CB 29.750 29.750 29.570 0.180 RESID 73 (E): H 7.438 7.438 7.965 -0.527 RESID 74 (L): N 117.442 117.442 118.034 -0.592 RESID 74 (L): HA 3.906 3.906 4.468 -0.562 RESID 74 (L): C 179.405 179.405 177.808 1.597 RESID 74 (L): CA 57.395 57.395 56.159 1.236 RESID 74 (L): CB 41.861 41.861 41.409 0.452 RESID 74 (L): H 7.358 7.358 7.423 -0.065 RESID 75 (Y): N 115.237 115.237 118.067 -2.830 RESID 75 (Y): HA 4.036 4.036 4.449 -0.413 RESID 75 (Y): C 176.882 176.882 177.320 -0.438 RESID 75 (Y): CA 60.229 60.229 60.120 0.109 RESID 75 (Y): CB 39.484 39.484 38.344 1.140 RESID 75 (Y): H 8.088 8.088 7.410 0.678 RESID 76 (A): N 118.861 118.861 120.963 -2.102 RESID 76 (A): HA 3.948 3.948 4.261 -0.313 RESID 76 (A): C 178.170 178.170 177.575 0.595 RESID 76 (A): CA 54.270 54.270 53.686 0.584 RESID 76 (A): CB 18.494 18.494 19.645 -1.151 RESID 76 (A): H 7.793 7.793 7.669 0.124 RESID 77 (A): N 116.989 116.989 120.213 -3.224 RESID 77 (A): C 173.807 173.807 174.542 -0.735 RESID 77 (A): CA 49.652 49.652 49.638 0.014 RESID 77 (A): CB 19.173 19.173 20.164 -0.991 RESID 77 (A): H 6.639 6.639 7.790 -1.151 RESID 78 (P): HA 5.017 5.017 5.047 -0.030 RESID 78 (P): CA 61.518 61.518 62.744 -1.226 RESID 78 (P): CB 26.471 26.471 30.228 -3.757 RESID 79 (T): N 111.926 111.926 112.649 -0.723 RESID 79 (T): HA 4.384 4.384 4.348 0.036 RESID 79 (T): C 172.978 172.978 174.348 -1.370 RESID 79 (T): CA 58.065 58.065 60.048 -1.983 RESID 79 (T): CB 72.268 72.268 72.384 -0.116 RESID 79 (T): H 7.665 7.665 7.225 0.440 RESID 80 (L): N 123.225 123.225 123.828 -0.603 RESID 80 (L): HA 3.742 3.742 3.902 -0.160 RESID 80 (L): CA 58.162 58.162 58.068 0.094 RESID 80 (L): CB 41.569 41.569 41.196 0.373 RESID 80 (L): H 9.616 9.616 8.579 1.037 RESID 81 (A): N 119.691 119.691 121.652 -1.961 RESID 81 (A): HA 4.145 4.145 3.948 0.197 RESID 81 (A): C 181.058 181.058 179.177 1.881 RESID 81 (A): CA 54.950 54.950 55.086 -0.136 RESID 81 (A): CB 18.381 18.381 18.110 0.271 RESID 81 (A): H 8.820 8.820 8.782 0.038 RESID 82 (A): N 122.226 122.226 120.054 2.172 RESID 82 (A): HA 4.220 4.220 4.639 -0.419 RESID 82 (A): C 181.840 181.840 179.824 2.016 RESID 82 (A): CA 54.843 54.843 53.777 1.066 RESID 82 (A): CB 19.041 19.041 18.886 0.155 RESID 82 (A): H 8.251 8.251 7.377 0.874 RESID 83 (W): N 123.378 123.378 119.544 3.834 RESID 83 (W): HA 4.535 4.535 4.354 0.181 RESID 83 (W): C 178.554 178.554 178.281 0.273 RESID 83 (W): CA 59.569 59.569 57.867 1.702 RESID 83 (W): CB 28.215 28.215 28.179 0.036 RESID 83 (W): H 9.365 9.365 8.166 1.199 RESID 84 (N): N 118.259 118.259 118.067 0.192 RESID 84 (N): HA 4.617 4.617 4.175 0.442 RESID 84 (N): C 177.349 177.349 177.303 0.046 RESID 84 (N): CA 57.110 57.110 56.274 0.836 RESID 84 (N): CB 39.230 39.230 37.655 1.575 RESID 84 (N): H 9.144 9.144 8.768 0.376 RESID 85 (Q): N 116.239 116.239 118.854 -2.615 RESID 85 (Q): HA 4.005 4.005 4.053 -0.048 RESID 85 (Q): C 179.442 179.442 178.250 1.192 RESID 85 (Q): CA 58.775 58.775 58.890 -0.115 RESID 85 (Q): CB 27.824 27.824 28.474 -0.650 RESID 85 (Q): H 7.498 7.498 7.553 -0.055 RESID 86 (L): N 121.605 121.605 119.156 2.449 RESID 86 (L): HA 4.040 4.040 3.952 0.088 RESID 86 (L): C 179.299 179.299 178.140 1.159 RESID 86 (L): CA 57.983 57.983 57.424 0.559 RESID 86 (L): CB 41.896 41.896 41.793 0.103 RESID 86 (L): H 8.166 8.166 7.396 0.770 RESID 87 (M): N 117.886 117.886 114.353 3.533 RESID 87 (M): HA 3.750 3.750 3.287 0.463 RESID 87 (M): C 177.891 177.891 177.245 0.646 RESID 87 (M): CA 59.509 59.509 57.605 1.904 RESID 87 (M): CB 34.881 34.881 33.174 1.707 RESID 87 (M): H 8.212 8.212 7.631 0.581 RESID 88 (L): N 117.541 117.541 117.286 0.255 RESID 88 (L): HA 4.059 4.059 4.081 -0.022 RESID 88 (L): C 179.033 179.033 178.009 1.024 RESID 88 (L): CA 57.182 57.182 56.712 0.470 RESID 88 (L): CB 42.400 42.400 42.889 -0.489 RESID 88 (L): H 7.893 7.893 7.797 0.096 RESID 89 (S): N 113.194 113.194 110.886 2.308 RESID 89 (S): HA 4.036 4.036 4.669 -0.633 RESID 89 (S): C 174.880 174.880 175.967 -1.087 RESID 89 (S): CA 59.957 59.957 58.899 1.058 RESID 89 (S): CB 63.956 63.956 65.401 -1.445 RESID 89 (S): H 7.951 7.951 8.214 -0.263 RESID 90 (R): N 121.967 121.967 121.989 -0.022 RESID 90 (R): HA 4.705 4.705 3.901 0.804 RESID 90 (R): C 175.626 175.626 175.320 0.306 RESID 90 (R): CA 53.937 53.937 58.336 -4.399 RESID 90 (R): CB 29.589 29.589 29.315 0.274 RESID 90 (R): H 7.913 7.913 8.563 -0.650 RESID 91 (S): N 117.139 117.139 113.558 3.581 RESID 91 (S): C 173.346 173.346 172.845 0.501 RESID 91 (S): CA 57.077 57.077 58.083 -1.006 RESID 91 (S): CB 63.455 63.455 62.421 1.034 RESID 91 (S): H 7.731 7.731 8.096 -0.365 RESID 92 (P): HA 4.423 4.423 4.302 0.121 RESID 92 (P): CA 63.392 63.392 64.228 -0.836 RESID 92 (P): CB 31.895 31.895 32.133 -0.237 N HA C CA CB H RESID 16 (R): -4.079 0.074 ----- 0.845 0.531 -0.449 RESID 17 (H): -0.063 0.103 ----- -0.018 0.682 0.443 RESID 18 (A): 1.441 -0.042 2.341 0.751 0.113 0.827 RESID 19 (A): 3.065 -0.215 ----- 1.059 -1.205 0.699 RESID 20 (D): -1.597 0.314 ----- -0.538 -0.865 0.583 RESID 21 (Y): 0.610 -0.242 -1.217 0.482 -0.002 0.215 RESID 22 (Q): 2.034 -0.251 -0.514 0.754 -0.531 0.269 RESID 23 (Q): -1.023 -0.108 -0.884 0.983 0.291 0.171 RESID 24 (L): 0.608 0.323 ----- 0.366 0.137 -0.245 RESID 25 (R): -0.530 -0.233 -0.814 0.562 0.259 0.422 RESID 26 (E): -3.742 -0.155 ----- 0.320 -0.100 0.593 RESID 27 (R): 0.403 -0.274 0.040 0.352 0.176 0.452 RESID 28 (L): 1.122 0.025 -0.376 0.671 1.001 0.775 RESID 29 (I): 0.567 -0.326 0.140 1.798 0.530 0.171 RESID 30 (Q): -1.187 0.150 1.491 -0.384 0.277 -0.260 RESID 31 (E): 2.230 -0.197 0.080 1.556 0.611 1.003 RESID 32 (L): -2.861 0.044 -0.885 -0.837 -0.964 0.319 RESID 33 (N): 0.334 0.054 0.103 0.062 -1.265 -0.063 RESID 34 (L): -1.486 0.003 1.644 0.225 -1.054 0.004 RESID 35 (T): -2.604 -0.014 ----- 1.210 -1.229 0.082 RESID 36 (P): ----- -0.110 ----- 0.396 -0.041 ----- RESID 37 (Q): -0.957 -0.126 ----- 1.175 0.319 -0.389 RESID 38 (Q): -0.776 -0.135 0.176 1.112 1.173 -0.205 RESID 39 (L): 2.973 -0.121 ----- 0.348 -1.493 0.202 RESID 40 (H): 3.798 0.203 ----- -1.739 1.149 -0.275 RESID 42 (E): -4.215 0.265 ----- -1.635 -0.040 0.071 RESID 43 (S): 3.058 -0.357 ----- 2.156 -2.619 -0.567 RESID 44 (N): 4.406 -0.564 -0.345 0.739 -0.965 0.170 RESID 45 (L): 6.593 -0.477 ----- -0.090 0.453 0.679 RESID 46 (I): 3.615 0.065 4.102 1.324 -0.614 -0.471 RESID 47 (Q): 4.222 -0.234 2.134 1.762 -1.249 0.538 RESID 48 (A): -4.039 -0.420 0.194 2.181 -2.170 0.197 RESID 49 (G): -4.280 ----- 0.844 -0.490 ----- -0.956 RESID 50 (L): -3.785 -0.561 -1.629 1.833 -2.547 0.683 RESID 54 (R): -0.734 0.247 1.865 1.748 0.229 0.449 RESID 55 (L): -0.173 0.022 ----- 0.367 -0.209 0.479 RESID 56 (M): 3.436 0.027 ----- 1.657 0.570 -0.046 RESID 57 (R): -1.118 0.268 ----- 0.210 -0.240 0.290 RESID 58 (W): 1.773 0.387 ----- 2.179 -0.988 0.914 RESID 59 (L): 3.590 0.319 ----- 0.881 -0.127 0.910 RESID 60 (H): -0.936 0.107 ----- 0.183 -0.306 0.204 RESID 61 (W): 1.360 -0.267 ----- 1.558 -0.781 0.364 RESID 62 (F): 6.750 -0.269 ----- 4.494 1.038 2.002 RESID 63 (R): -3.745 -0.003 2.577 0.908 0.153 0.876 RESID 64 (K): 3.028 0.049 1.010 0.260 -0.410 1.113 RESID 65 (N): 2.050 0.017 -1.180 1.449 0.246 -0.448 RESID 66 (G): -1.099 ----- ----- 0.440 ----- -0.175 RESID 67 (Y): -1.394 0.121 ----- -0.522 0.714 0.480 RESID 68 (R): -0.440 -0.143 0.049 -0.487 -1.444 -0.111 RESID 69 (L): -1.266 -0.180 -1.108 0.298 -1.592 -0.811 RESID 70 (T): -4.412 0.041 ----- -1.131 1.567 -1.453 RESID 71 (L): -1.118 -0.098 -0.320 0.612 0.526 0.028 RESID 72 (R): -3.477 -0.616 0.599 0.329 -0.436 -0.287 RESID 73 (E): -1.925 -0.215 ----- -0.174 0.180 -0.527 RESID 74 (L): -0.592 -0.562 1.597 1.236 0.452 -0.065 RESID 75 (Y): -2.830 -0.413 -0.438 0.109 1.140 0.678 RESID 76 (A): -2.102 -0.313 0.595 0.584 -1.151 0.124 RESID 77 (A): -3.224 ----- -0.735 0.014 -0.991 -1.151 RESID 78 (P): ----- -0.030 ----- -1.226 -3.757 ----- RESID 79 (T): -0.723 0.036 -1.370 -1.983 -0.116 0.440 RESID 80 (L): -0.603 -0.160 ----- 0.094 0.373 1.037 RESID 81 (A): -1.961 0.197 1.881 -0.136 0.271 0.038 RESID 82 (A): 2.172 -0.419 2.016 1.066 0.155 0.874 RESID 83 (W): 3.834 0.181 0.273 1.702 0.036 1.199 RESID 84 (N): 0.192 0.442 0.046 0.836 1.575 0.376 RESID 85 (Q): -2.615 -0.048 1.192 -0.115 -0.650 -0.055 RESID 86 (L): 2.449 0.088 1.159 0.559 0.103 0.770 RESID 87 (M): 3.533 0.463 0.646 1.904 1.707 0.581 RESID 88 (L): 0.255 -0.022 1.024 0.470 -0.489 0.096 RESID 89 (S): 2.308 -0.633 -1.087 1.058 -1.445 -0.263 RESID 90 (R): -0.022 0.804 0.306 -4.399 0.274 -0.650 RESID 91 (S): 3.581 ----- 0.501 -1.006 1.034 -0.365 RESID 92 (P): ----- 0.121 ----- -0.836 -0.237 ----- DATA CS_STAT_INFO N RMS: 2.678 ppm Count: 71 Average Difference: -0.119 +/- 2.695 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 74 Average Difference: 0.043 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 1.273 ppm Count: 45 Average Difference: -0.383 +/- 1.228 ppm DATA CS_STAT_INFO CA RMS: 1.273 ppm Count: 74 Average Difference: -0.481 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 1.025 ppm Count: 72 Average Difference: 0.200 +/- 1.012 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 71 Average Difference: -0.193 +/- 0.586 ppm