For BMRB entry 25448: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (S): N 113.812 113.812 116.498 -2.686 RESID 3 (S): HA 4.697 4.697 4.473 0.224 RESID 3 (S): CA 58.996 58.996 57.161 1.835 RESID 3 (S): CB 63.800 63.800 63.621 0.179 RESID 3 (S): H 7.587 7.587 8.306 -0.719 RESID 4 (P): HA 4.413 4.413 4.547 -0.134 RESID 4 (P): CA 63.354 63.354 63.959 -0.605 RESID 4 (P): CB 31.900 31.900 32.076 -0.176 RESID 5 (H): HA 4.557 4.557 4.795 -0.238 RESID 5 (H): CA 56.230 56.230 54.309 1.921 RESID 5 (H): CB 30.500 30.500 31.277 -0.777 RESID 5 (H): H 6.984 6.984 7.571 -0.587 RESID 6 (Q): HA 4.288 4.288 4.486 -0.198 RESID 6 (Q): CA 55.174 55.174 56.322 -1.147 RESID 6 (Q): CB 30.042 30.042 29.515 0.527 RESID 7 (E): N 124.477 124.477 122.299 2.178 RESID 7 (E): HA 4.489 4.489 4.702 -0.213 RESID 7 (E): CA 54.111 54.111 53.181 0.930 RESID 7 (E): CB 29.912 29.912 31.348 -1.436 RESID 7 (E): H 8.353 8.353 8.432 -0.079 RESID 8 (P): HA 4.344 4.344 4.657 -0.313 RESID 8 (P): CA 62.398 62.398 62.187 0.211 RESID 8 (P): CB 31.400 31.400 32.229 -0.829 RESID 9 (K): N 122.328 122.328 120.547 1.781 RESID 9 (K): HA 4.873 4.873 4.923 -0.050 RESID 9 (K): CA 53.151 53.151 52.485 0.666 RESID 9 (K): CB 32.139 32.139 33.557 -1.418 RESID 9 (K): H 9.336 9.336 9.035 0.301 RESID 10 (P): HA 3.923 3.923 4.262 -0.339 RESID 10 (P): CA 64.534 64.534 64.698 -0.164 RESID 10 (P): CB 31.629 31.629 31.542 0.087 RESID 11 (G): N 112.758 112.758 114.627 -1.869 RESID 11 (G): CA 45.182 45.182 44.922 0.260 RESID 11 (G): H 9.359 9.359 9.110 0.249 RESID 12 (D): N 120.500 120.500 122.198 -1.698 RESID 12 (D): HA 4.870 4.870 4.828 0.042 RESID 12 (D): CA 55.211 55.211 55.259 -0.048 RESID 12 (D): CB 42.946 42.946 41.215 1.731 RESID 12 (D): H 8.277 8.277 8.001 0.276 RESID 13 (L): N 119.594 119.594 124.817 -5.223 RESID 13 (L): HA 4.977 4.977 4.855 0.122 RESID 13 (L): CA 53.989 53.989 54.827 -0.838 RESID 13 (L): CB 41.198 41.198 42.336 -1.138 RESID 13 (L): H 9.103 9.103 9.335 -0.232 RESID 14 (I): N 121.352 121.352 125.163 -3.811 RESID 14 (I): HA 4.610 4.610 4.783 -0.173 RESID 14 (I): CA 58.178 58.178 58.637 -0.459 RESID 14 (I): CB 39.213 39.213 37.472 1.741 RESID 14 (I): H 9.221 9.221 9.257 -0.036 RESID 15 (E): N 129.555 129.555 128.745 0.810 RESID 15 (E): HA 3.218 3.218 4.168 -0.950 RESID 15 (E): CA 54.448 54.448 54.476 -0.028 RESID 15 (E): CB 31.783 31.783 32.047 -0.264 RESID 15 (E): H 8.625 8.625 9.240 -0.615 RESID 16 (I): N 125.258 125.258 125.993 -0.735 RESID 16 (I): HA 4.109 4.109 4.653 -0.544 RESID 16 (I): CA 60.500 60.500 59.815 0.685 RESID 16 (I): CB 40.401 40.401 40.518 -0.117 RESID 16 (I): H 8.557 8.557 8.683 -0.126 RESID 17 (F): N 127.058 127.058 127.460 -0.402 RESID 17 (F): HA 4.502 4.502 4.890 -0.388 RESID 17 (F): CA 58.939 58.939 57.151 1.788 RESID 17 (F): CB 37.496 37.496 39.121 -1.625 RESID 17 (F): H 8.500 8.500 9.202 -0.702 RESID 18 (R): N 124.569 124.569 122.170 2.399 RESID 18 (R): HA 4.650 4.650 4.593 0.057 RESID 18 (R): CA 54.596 54.596 54.502 0.094 RESID 18 (R): CB 30.206 30.206 32.011 -1.806 RESID 18 (R): H 7.686 7.686 8.674 -0.988 RESID 19 (L): N 121.049 121.049 121.258 -0.209 RESID 19 (L): HA 4.424 4.424 4.203 0.221 RESID 19 (L): CA 56.123 56.123 56.215 -0.091 RESID 19 (L): CB 40.296 40.296 40.648 -0.352 RESID 19 (L): H 8.103 8.103 8.702 -0.599 RESID 20 (G): N 115.623 115.623 112.549 3.074 RESID 20 (G): CA 45.736 45.736 44.976 0.760 RESID 20 (G): H 8.686 8.686 8.955 -0.269 RESID 21 (Y): N 115.905 115.905 118.096 -2.191 RESID 21 (Y): HA 4.760 4.760 4.706 0.054 RESID 21 (Y): CA 56.507 56.507 56.428 0.079 RESID 21 (Y): CB 38.631 38.631 41.429 -2.798 RESID 21 (Y): H 7.433 7.433 7.519 -0.086 RESID 22 (E): N 116.649 116.649 119.831 -3.182 RESID 22 (E): HA 5.160 5.160 5.141 0.019 RESID 22 (E): CA 56.255 56.255 54.687 1.568 RESID 22 (E): CB 32.167 32.167 32.227 -0.061 RESID 22 (E): H 8.139 8.139 8.681 -0.542 RESID 23 (H): N 122.171 122.171 118.284 3.887 RESID 23 (H): HA 5.588 5.588 4.965 0.623 RESID 23 (H): CA 54.161 54.161 55.026 -0.865 RESID 23 (H): CB 34.370 34.370 33.626 0.744 RESID 23 (H): H 8.943 8.943 8.400 0.543 RESID 24 (W): N 124.412 124.412 119.934 4.478 RESID 24 (W): HA 5.697 5.697 5.665 0.032 RESID 24 (W): CA 55.906 55.906 56.098 -0.192 RESID 24 (W): CB 33.156 33.156 35.038 -1.882 RESID 24 (W): H 6.764 6.764 7.514 -0.750 RESID 25 (A): N 121.149 121.149 120.959 0.190 RESID 25 (A): HA 4.861 4.861 5.043 -0.182 RESID 25 (A): CA 50.352 50.352 51.245 -0.893 RESID 25 (A): CB 22.953 22.953 23.235 -0.282 RESID 25 (A): H 9.336 9.336 8.997 0.339 RESID 26 (L): N 122.472 122.472 122.301 0.171 RESID 26 (L): HA 5.260 5.260 5.210 0.050 RESID 26 (L): CA 53.641 53.641 52.922 0.719 RESID 26 (L): CB 45.421 45.421 43.809 1.612 RESID 26 (L): H 8.835 8.835 9.016 -0.181 RESID 27 (Y): N 128.215 128.215 129.077 -0.862 RESID 27 (Y): HA 4.752 4.752 4.773 -0.021 RESID 27 (Y): CA 59.802 59.802 58.408 1.394 RESID 27 (Y): CB 38.670 38.670 40.052 -1.382 RESID 27 (Y): H 9.750 9.750 9.339 0.411 RESID 28 (I): N 119.796 119.796 121.955 -2.159 RESID 28 (I): HA 4.573 4.573 4.507 0.066 RESID 28 (I): CA 60.818 60.818 60.322 0.497 RESID 28 (I): CB 38.900 38.900 39.148 -0.248 RESID 28 (I): H 8.196 8.196 8.049 0.147 RESID 29 (G): CA 44.000 44.000 44.295 -0.295 RESID 29 (G): H 6.584 6.584 6.636 -0.052 RESID 30 (D): HA 4.422 4.422 4.346 0.076 RESID 30 (D): CA 55.640 55.640 55.075 0.565 RESID 30 (D): CB 40.253 40.253 40.090 0.163 RESID 30 (D): H 6.837 6.837 8.887 -2.050 RESID 31 (G): N 124.953 124.953 102.192 22.761 RESID 31 (G): CA 45.538 45.538 45.147 0.391 RESID 31 (G): H 8.120 8.120 7.952 0.168 RESID 32 (Y): N 120.196 120.196 120.816 -0.620 RESID 32 (Y): HA 4.930 4.930 5.148 -0.218 RESID 32 (Y): CA 58.788 58.788 58.230 0.558 RESID 32 (Y): CB 41.995 41.995 40.305 1.690 RESID 32 (Y): H 7.843 7.843 7.630 0.213 RESID 33 (V): N 109.892 109.892 114.909 -5.017 RESID 33 (V): HA 5.466 5.466 5.172 0.294 RESID 33 (V): CA 57.460 57.460 59.550 -2.090 RESID 33 (V): CB 35.157 35.157 35.617 -0.460 RESID 33 (V): H 9.242 9.242 9.363 -0.121 RESID 34 (I): N 119.424 119.424 122.343 -2.919 RESID 34 (I): HA 5.555 5.555 5.239 0.316 RESID 34 (I): CA 60.331 60.331 60.054 0.277 RESID 34 (I): CB 40.932 40.932 40.316 0.616 RESID 34 (I): H 9.084 9.084 9.094 -0.010 RESID 35 (H): N 123.118 123.118 121.042 2.076 RESID 35 (H): HA 5.158 5.158 5.334 -0.176 RESID 35 (H): CA 54.218 54.218 54.475 -0.257 RESID 35 (H): CB 35.000 35.000 32.814 2.186 RESID 35 (H): H 9.110 9.110 9.135 -0.025 RESID 36 (L): N 123.704 123.704 122.494 1.210 RESID 36 (L): HA 4.084 4.084 4.571 -0.487 RESID 36 (L): CA 53.682 53.682 53.774 -0.092 RESID 36 (L): CB 41.631 41.631 44.067 -2.436 RESID 36 (L): H 8.991 8.991 8.919 0.072 RESID 37 (A): N 129.765 129.765 130.504 -0.739 RESID 37 (A): HA 4.327 4.327 4.723 -0.396 RESID 37 (A): CA 49.698 49.698 49.872 -0.174 RESID 37 (A): CB 19.428 19.428 18.676 0.752 RESID 37 (A): H 8.050 8.050 8.733 -0.683 RESID 38 (P): HA 4.004 4.004 4.745 -0.741 RESID 38 (P): CA 60.800 60.800 61.620 -0.820 RESID 38 (P): CB 30.528 30.528 31.421 -0.893 RESID 39 (P): HA 4.374 4.374 4.546 -0.172 RESID 39 (P): CA 62.900 62.900 62.128 0.772 RESID 39 (P): CB 32.000 32.000 33.998 -1.998 RESID 40 (S): N 114.906 114.906 113.227 1.679 RESID 40 (S): HA 4.326 4.326 4.734 -0.408 RESID 40 (S): CA 58.700 58.700 56.809 1.891 RESID 40 (S): CB 64.004 64.004 65.094 -1.090 RESID 40 (S): H 8.184 8.184 8.893 -0.709 RESID 41 (E): N 121.221 121.221 122.577 -1.356 RESID 41 (E): HA 4.261 4.261 4.461 -0.200 RESID 41 (E): CA 56.424 56.424 56.728 -0.304 RESID 41 (E): CB 30.514 30.514 29.707 0.806 RESID 41 (E): H 8.401 8.401 8.909 -0.508 RESID 42 (Y): N 121.900 121.900 122.034 -0.134 RESID 42 (Y): HA 4.780 4.780 4.205 0.576 RESID 42 (Y): CA 55.700 55.700 62.515 -6.815 RESID 42 (Y): CB 38.400 38.400 36.250 2.150 RESID 42 (Y): H 8.117 8.117 8.510 -0.393 RESID 43 (P): HA 4.403 4.403 4.279 0.124 RESID 43 (P): CA 63.480 63.480 64.045 -0.565 RESID 43 (P): CB 31.800 31.800 31.335 0.465 RESID 44 (G): N 109.030 109.030 105.711 3.319 RESID 44 (G): CA 45.244 45.244 43.494 1.750 RESID 44 (G): H 8.001 8.001 8.036 -0.035 RESID 45 (A): N 123.500 123.500 123.672 -0.172 RESID 45 (A): HA 4.312 4.312 4.227 0.085 RESID 45 (A): CA 52.853 52.853 52.326 0.527 RESID 45 (A): CB 19.322 19.322 19.431 -0.109 RESID 45 (A): H 8.082 8.082 7.263 0.819 RESID 46 (G): N 108.151 108.151 107.916 0.235 RESID 46 (G): CA 45.460 45.460 45.560 -0.100 RESID 46 (G): H 8.408 8.408 8.339 0.069 RESID 48 (S): N 116.904 116.904 113.869 3.035 RESID 48 (S): HA 4.700 4.700 4.955 -0.255 RESID 48 (S): H 8.044 8.044 7.733 0.311 RESID 49 (S): HA 4.456 4.456 5.080 -0.624 RESID 49 (S): CA 58.713 58.713 55.711 3.002 RESID 49 (S): CB 64.000 64.000 64.895 -0.895 RESID 50 (V): N 120.352 120.352 120.650 -0.298 RESID 50 (V): HA 4.033 4.033 3.895 0.138 RESID 50 (V): CA 62.816 62.816 64.560 -1.744 RESID 50 (V): CB 32.416 32.416 31.248 1.168 RESID 50 (V): H 7.890 7.890 8.540 -0.650 RESID 51 (F): N 121.600 121.600 117.716 3.884 RESID 51 (F): HA 4.576 4.576 4.526 0.050 RESID 51 (F): CA 58.198 58.198 59.008 -0.810 RESID 51 (F): CB 39.470 39.470 39.057 0.413 RESID 51 (F): H 7.989 7.989 7.606 0.383 RESID 52 (S): N 116.521 116.521 112.263 4.258 RESID 52 (S): HA 4.429 4.429 4.632 -0.203 RESID 52 (S): C 174.445 174.445 174.231 0.214 RESID 52 (S): CA 58.365 58.365 58.707 -0.342 RESID 52 (S): CB 64.018 64.018 65.665 -1.647 RESID 52 (S): H 8.018 8.018 8.182 -0.164 RESID 53 (V): N 120.571 120.571 120.873 -0.302 RESID 53 (V): HA 4.103 4.103 4.326 -0.223 RESID 53 (V): CA 62.979 62.979 60.326 2.653 RESID 53 (V): CB 32.416 32.416 34.873 -2.457 RESID 53 (V): H 7.959 7.959 8.102 -0.143 RESID 54 (L): N 123.703 123.703 123.708 -0.005 RESID 54 (L): HA 4.366 4.366 4.470 -0.104 RESID 54 (L): CA 55.500 55.500 54.248 1.252 RESID 54 (L): CB 42.293 42.293 42.716 -0.423 RESID 54 (L): H 8.095 8.095 8.056 0.039 RESID 55 (S): N 115.309 115.309 114.704 0.605 RESID 55 (S): HA 4.399 4.399 4.430 -0.031 RESID 55 (S): CA 58.365 58.365 58.005 0.360 RESID 55 (S): CB 64.110 64.110 64.319 -0.209 RESID 55 (S): H 8.063 8.063 8.409 -0.346 RESID 56 (N): HA 4.918 4.918 4.962 -0.044 RESID 56 (N): CA 53.151 53.151 52.261 0.890 RESID 56 (N): CB 39.339 39.339 41.852 -2.513 RESID 57 (S): N 115.102 115.102 113.074 2.028 RESID 57 (S): HA 4.694 4.694 4.521 0.173 RESID 57 (S): CA 58.307 58.307 57.576 0.731 RESID 57 (S): CB 64.838 64.838 65.804 -0.966 RESID 57 (S): H 8.065 8.065 8.031 0.034 RESID 58 (A): N 125.610 125.610 122.246 3.364 RESID 58 (A): HA 4.494 4.494 4.776 -0.282 RESID 58 (A): CA 51.281 51.281 50.794 0.487 RESID 58 (A): CB 22.479 22.479 21.024 1.455 RESID 58 (A): H 8.548 8.548 8.482 0.066 RESID 59 (E): N 120.190 120.190 120.885 -0.695 RESID 59 (E): HA 5.033 5.033 5.055 -0.022 RESID 59 (E): CA 54.004 54.004 54.961 -0.957 RESID 59 (E): CB 34.292 34.292 34.313 -0.021 RESID 59 (E): H 8.116 8.116 8.087 0.029 RESID 60 (V): N 125.380 125.380 126.489 -1.109 RESID 60 (V): HA 4.338 4.338 4.086 0.252 RESID 60 (V): CA 62.784 62.784 62.981 -0.197 RESID 60 (V): CB 30.756 30.756 31.680 -0.924 RESID 60 (V): H 8.531 8.531 8.902 -0.371 RESID 61 (K): N 129.548 129.548 127.704 1.844 RESID 61 (K): HA 4.900 4.900 4.637 0.263 RESID 61 (K): CA 55.584 55.584 54.030 1.554 RESID 61 (K): CB 38.034 38.034 36.827 1.208 RESID 61 (K): H 9.068 9.068 8.815 0.253 RESID 62 (R): N 123.653 123.653 122.574 1.079 RESID 62 (R): HA 5.702 5.702 5.295 0.407 RESID 62 (R): CA 54.386 54.386 55.157 -0.771 RESID 62 (R): CB 31.958 31.958 32.661 -0.703 RESID 62 (R): H 8.749 8.749 8.621 0.128 RESID 63 (E): N 125.033 125.033 124.843 0.190 RESID 63 (E): HA 4.998 4.998 4.877 0.121 RESID 63 (E): CA 54.878 54.878 54.526 0.352 RESID 63 (E): CB 36.983 36.983 34.242 2.741 RESID 63 (E): H 8.973 8.973 9.250 -0.277 RESID 64 (R): N 121.855 121.855 119.935 1.920 RESID 64 (R): HA 3.900 3.900 4.120 -0.220 RESID 64 (R): CA 56.900 56.900 56.915 -0.015 RESID 64 (R): CB 29.546 29.546 30.334 -0.788 RESID 64 (R): H 9.273 9.273 8.737 0.536 RESID 65 (L): N 124.611 124.611 126.498 -1.887 RESID 65 (L): HA 3.570 3.570 3.863 -0.293 RESID 65 (L): CA 59.010 59.010 58.633 0.377 RESID 65 (L): CB 41.723 41.723 41.943 -0.220 RESID 65 (L): H 8.823 8.823 8.823 -0.000 RESID 66 (E): N 115.188 115.188 118.729 -3.541 RESID 66 (E): HA 3.835 3.835 3.751 0.084 RESID 66 (E): CA 59.654 59.654 60.056 -0.402 RESID 66 (E): CB 29.160 29.160 28.646 0.514 RESID 66 (E): H 9.360 9.360 8.680 0.680 RESID 67 (D): N 118.590 118.590 118.565 0.025 RESID 67 (D): HA 4.460 4.460 4.373 0.087 RESID 67 (D): CA 56.567 56.567 56.645 -0.078 RESID 67 (D): CB 40.670 40.670 40.732 -0.062 RESID 67 (D): H 6.806 6.806 8.138 -1.332 RESID 68 (V): N 119.985 119.985 118.306 1.679 RESID 68 (V): HA 3.616 3.616 3.665 -0.049 RESID 68 (V): CA 65.070 65.070 65.281 -0.211 RESID 68 (V): CB 32.167 32.167 32.073 0.094 RESID 68 (V): H 7.414 7.414 7.915 -0.501 RESID 69 (V): N 116.972 116.972 113.407 3.565 RESID 69 (V): HA 3.502 3.502 3.774 -0.272 RESID 69 (V): CA 65.337 65.337 63.528 1.809 RESID 69 (V): CB 32.036 32.036 31.723 0.313 RESID 69 (V): H 8.261 8.261 8.082 0.179 RESID 70 (G): N 107.311 107.311 109.779 -2.468 RESID 70 (G): CA 47.610 47.610 46.427 1.183 RESID 70 (G): H 7.395 7.395 8.248 -0.853 RESID 71 (G): N 110.582 110.582 110.535 0.047 RESID 71 (G): CA 45.176 45.176 44.643 0.533 RESID 71 (G): H 8.831 8.831 8.544 0.287 RESID 72 (C): N 118.742 118.742 120.672 -1.930 RESID 72 (C): HA 4.498 4.498 4.473 0.025 RESID 72 (C): CA 60.154 60.154 59.980 0.173 RESID 72 (C): CB 29.295 29.295 29.021 0.274 RESID 72 (C): H 7.613 7.613 7.671 -0.058 RESID 73 (C): N 120.205 120.205 122.214 -2.009 RESID 73 (C): HA 4.531 4.531 4.559 -0.028 RESID 73 (C): CA 59.792 59.792 59.357 0.435 RESID 73 (C): CB 28.046 28.046 28.155 -0.109 RESID 73 (C): H 9.007 9.007 8.579 0.428 RESID 74 (Y): N 119.008 119.008 117.002 2.006 RESID 74 (Y): HA 5.597 5.597 5.544 0.053 RESID 74 (Y): CA 55.590 55.590 56.661 -1.071 RESID 74 (Y): CB 41.876 41.876 40.939 0.937 RESID 74 (Y): H 8.141 8.141 8.161 -0.020 RESID 75 (R): N 115.457 115.457 118.435 -2.978 RESID 75 (R): HA 4.639 4.639 4.834 -0.195 RESID 75 (R): CA 53.995 53.995 54.396 -0.401 RESID 75 (R): CB 33.235 33.235 35.380 -2.145 RESID 75 (R): H 9.008 9.008 9.071 -0.063 RESID 76 (V): N 123.071 123.071 120.748 2.323 RESID 76 (V): HA 4.563 4.563 4.545 0.018 RESID 76 (V): CA 62.968 62.968 61.905 1.063 RESID 76 (V): CB 31.965 31.965 32.675 -0.710 RESID 76 (V): H 8.511 8.511 9.226 -0.715 RESID 77 (N): N 126.125 126.125 127.267 -1.142 RESID 77 (N): HA 4.855 4.855 4.939 -0.083 RESID 77 (N): CA 52.072 52.072 52.906 -0.834 RESID 77 (N): CB 38.640 38.640 39.517 -0.877 RESID 77 (N): H 8.824 8.824 9.053 -0.229 RESID 78 (N): N 124.269 124.269 124.050 0.219 RESID 78 (N): HA 5.346 5.346 4.841 0.505 RESID 78 (N): CA 52.124 52.124 52.917 -0.793 RESID 78 (N): CB 36.948 36.948 36.948 -0.000 RESID 78 (N): H 8.685 8.685 8.865 -0.180 RESID 79 (S): N 117.959 117.959 117.081 0.878 RESID 79 (S): HA 4.112 4.112 4.170 -0.058 RESID 79 (S): CA 62.669 62.669 61.011 1.658 RESID 79 (S): CB 63.727 63.727 63.321 0.406 RESID 79 (S): H 8.109 8.109 8.075 0.034 RESID 80 (L): N 121.272 121.272 120.826 0.446 RESID 80 (L): HA 4.470 4.470 3.992 0.478 RESID 80 (L): CA 55.542 55.542 55.993 -0.451 RESID 80 (L): CB 41.500 41.500 41.108 0.392 RESID 80 (L): H 7.947 7.947 8.002 -0.055 RESID 81 (D): N 121.692 121.692 119.958 1.734 RESID 81 (D): HA 5.090 5.090 4.334 0.756 RESID 81 (D): CA 56.604 56.604 57.011 -0.407 RESID 81 (D): CB 40.300 40.300 41.032 -0.732 RESID 81 (D): H 8.294 8.294 7.744 0.550 RESID 82 (H): HA 4.455 4.455 4.440 0.015 RESID 82 (H): CA 57.900 57.900 57.826 0.074 RESID 82 (H): CB 29.766 29.766 30.502 -0.735 RESID 83 (E): N 118.940 118.940 118.239 0.701 RESID 83 (E): HA 4.153 4.153 4.029 0.124 RESID 83 (E): CA 56.870 56.870 56.901 -0.031 RESID 83 (E): CB 32.422 32.422 30.727 1.695 RESID 83 (E): H 7.476 7.476 7.705 -0.229 RESID 84 (Y): N 119.225 119.225 118.486 0.739 RESID 84 (Y): HA 4.766 4.766 4.844 -0.078 RESID 84 (Y): CA 54.923 54.923 56.157 -1.234 RESID 84 (Y): CB 41.224 41.224 39.590 1.634 RESID 84 (Y): H 8.207 8.207 7.921 0.286 RESID 85 (Q): N 119.667 119.667 120.112 -0.445 RESID 85 (Q): HA 4.798 4.798 4.502 0.296 RESID 85 (Q): CA 53.203 53.203 54.642 -1.439 RESID 85 (Q): CB 29.366 29.366 28.420 0.946 RESID 85 (Q): H 8.264 8.264 8.624 -0.360 RESID 86 (P): HA 4.422 4.422 4.453 -0.031 RESID 86 (P): CA 62.611 62.611 62.914 -0.303 RESID 86 (P): CB 31.850 31.850 30.810 1.040 RESID 87 (R): N 121.150 121.150 124.363 -3.213 RESID 87 (R): HA 4.405 4.405 4.402 0.003 RESID 87 (R): CA 55.600 55.600 53.796 1.804 RESID 87 (R): CB 29.301 29.301 29.547 -0.246 RESID 87 (R): H 8.254 8.254 7.927 0.327 RESID 88 (P): HA 4.447 4.447 4.523 -0.076 RESID 88 (P): CA 62.979 62.979 62.712 0.267 RESID 88 (P): CB 32.270 32.270 32.358 -0.089 RESID 89 (V): N 125.682 125.682 126.364 -0.682 RESID 89 (V): HA 3.501 3.501 3.644 -0.143 RESID 89 (V): CA 67.411 67.411 65.822 1.589 RESID 89 (V): CB 31.635 31.635 32.258 -0.623 RESID 89 (V): H 8.678 8.678 8.665 0.013 RESID 90 (E): N 117.092 117.092 119.266 -2.174 RESID 90 (E): HA 4.027 4.027 4.081 -0.054 RESID 90 (E): CA 60.015 60.015 59.288 0.727 RESID 90 (E): CB 28.633 28.633 28.855 -0.222 RESID 90 (E): H 9.318 9.318 8.867 0.451 RESID 91 (V): N 119.967 119.967 119.932 0.035 RESID 91 (V): HA 3.864 3.864 3.843 0.021 RESID 91 (V): CA 65.000 65.000 65.285 -0.285 RESID 91 (V): CB 31.901 31.901 31.110 0.791 RESID 91 (V): H 7.153 7.153 7.859 -0.706 RESID 92 (I): N 122.669 122.669 121.943 0.726 RESID 92 (I): HA 3.310 3.310 3.883 -0.573 RESID 92 (I): CA 66.711 66.711 65.553 1.158 RESID 92 (I): CB 38.563 38.563 37.897 0.666 RESID 92 (I): H 8.004 8.004 7.329 0.675 RESID 93 (I): N 115.049 115.049 120.501 -5.452 RESID 93 (I): HA 3.532 3.532 3.594 -0.062 RESID 93 (I): CA 65.085 65.085 65.849 -0.764 RESID 93 (I): CB 37.163 37.163 37.582 -0.419 RESID 93 (I): H 8.305 8.305 8.419 -0.114 RESID 94 (S): N 115.196 115.196 116.709 -1.513 RESID 94 (S): HA 4.101 4.101 4.126 -0.025 RESID 94 (S): CA 62.300 62.300 62.445 -0.145 RESID 94 (S): H 7.927 7.927 8.450 -0.523 RESID 95 (S): N 117.891 117.891 118.597 -0.706 RESID 95 (S): HA 4.209 4.209 4.147 0.062 RESID 95 (S): CA 62.100 62.100 62.217 -0.117 RESID 95 (S): CB 62.714 62.714 62.842 -0.128 RESID 95 (S): H 8.174 8.174 8.204 -0.030 RESID 96 (A): N 123.830 123.830 124.472 -0.642 RESID 96 (A): HA 3.891 3.891 4.063 -0.172 RESID 96 (A): CA 55.276 55.276 55.362 -0.086 RESID 96 (A): CB 19.948 19.948 18.306 1.642 RESID 96 (A): H 8.110 8.110 8.214 -0.104 RESID 97 (K): N 115.893 115.893 117.588 -1.695 RESID 97 (K): HA 3.808 3.808 3.967 -0.159 RESID 97 (K): CA 60.349 60.349 59.539 0.810 RESID 97 (K): CB 32.698 32.698 32.403 0.295 RESID 97 (K): H 8.218 8.218 8.218 -0.000 RESID 98 (E): N 117.006 117.006 116.639 0.367 RESID 98 (E): HA 4.140 4.140 4.109 0.031 RESID 98 (E): CA 58.222 58.222 58.044 0.178 RESID 98 (E): CB 29.776 29.776 29.730 0.046 RESID 98 (E): H 7.474 7.474 8.010 -0.536 RESID 99 (M): N 114.572 114.572 117.238 -2.666 RESID 99 (M): HA 4.533 4.533 4.368 0.165 RESID 99 (M): CA 55.292 55.292 55.900 -0.608 RESID 99 (M): CB 33.777 33.777 33.422 0.355 RESID 99 (M): H 7.378 7.378 8.100 -0.722 RESID 100 (V): N 119.104 119.104 118.477 0.627 RESID 100 (V): HA 3.266 3.266 3.493 -0.227 RESID 100 (V): CA 66.047 66.047 65.098 0.949 RESID 100 (V): CB 31.325 31.325 30.970 0.355 RESID 100 (V): H 7.056 7.056 8.075 -1.019 RESID 101 (G): N 116.779 116.779 114.764 2.015 RESID 101 (G): CA 44.651 44.651 44.681 -0.030 RESID 101 (G): H 8.979 8.979 8.772 0.207 RESID 102 (Q): N 119.990 119.990 120.706 -0.716 RESID 102 (Q): HA 4.197 4.197 4.359 -0.162 RESID 102 (Q): C 174.994 174.994 175.390 -0.396 RESID 102 (Q): CA 56.663 56.663 55.572 1.091 RESID 102 (Q): CB 28.936 28.936 29.991 -1.055 RESID 102 (Q): H 8.103 8.103 8.109 -0.006 RESID 103 (K): N 120.261 120.261 123.089 -2.828 RESID 103 (K): HA 5.266 5.266 5.040 0.226 RESID 103 (K): CA 54.642 54.642 55.535 -0.893 RESID 103 (K): CB 34.196 34.196 34.470 -0.274 RESID 103 (K): H 8.310 8.310 8.426 -0.116 RESID 104 (M): N 119.868 119.868 119.343 0.525 RESID 104 (M): HA 4.692 4.692 4.788 -0.096 RESID 104 (M): CA 54.276 54.276 54.261 0.015 RESID 104 (M): CB 36.831 36.831 37.038 -0.207 RESID 104 (M): H 8.556 8.556 8.718 -0.162 RESID 105 (K): N 120.932 120.932 119.948 0.984 RESID 105 (K): HA 4.366 4.366 3.884 0.482 RESID 105 (K): CA 57.100 57.100 56.568 0.532 RESID 105 (K): CB 32.890 32.890 32.555 0.335 RESID 105 (K): H 8.257 8.257 8.161 0.096 RESID 106 (Y): N 122.600 122.600 116.750 5.850 RESID 106 (Y): HA 4.418 4.418 4.403 0.015 RESID 106 (Y): CA 56.726 56.726 58.081 -1.355 RESID 106 (Y): CB 38.561 38.561 38.668 -0.107 RESID 106 (Y): H 8.378 8.378 7.773 0.605 RESID 107 (S): N 116.904 116.904 117.074 -0.170 RESID 107 (S): CA 56.717 56.717 61.815 -5.098 RESID 107 (S): CB 63.983 63.983 62.639 1.345 RESID 107 (S): H 8.044 8.044 8.496 -0.452 RESID 109 (V): HA 4.013 4.013 3.747 0.266 RESID 109 (V): CA 64.307 64.307 63.182 1.125 RESID 109 (V): CB 32.000 32.000 31.814 0.186 RESID 111 (R): HA 4.372 4.372 4.221 0.151 RESID 111 (R): CA 57.100 57.100 57.702 -0.602 RESID 111 (R): CB 28.110 28.110 30.134 -2.024 RESID 113 (C): HA 4.488 4.488 4.288 0.200 RESID 113 (C): CA 61.609 61.609 62.100 -0.491 RESID 113 (C): CB 26.800 26.800 27.768 -0.968 RESID 114 (E): N 125.287 125.287 123.029 2.258 RESID 114 (E): HA 3.439 3.439 3.753 -0.314 RESID 114 (E): CA 58.669 58.669 59.059 -0.390 RESID 114 (E): CB 30.058 30.058 27.471 2.587 RESID 114 (E): H 7.720 7.720 8.911 -1.191 RESID 115 (H): N 119.008 119.008 120.508 -1.500 RESID 115 (H): HA 4.397 4.397 4.250 0.147 RESID 115 (H): CA 58.460 58.460 59.431 -0.972 RESID 115 (H): CB 30.061 30.061 29.480 0.581 RESID 115 (H): H 8.051 8.051 7.897 0.154 RESID 116 (F): N 117.059 117.059 121.720 -4.661 RESID 116 (F): HA 4.348 4.348 4.130 0.218 RESID 116 (F): CA 61.077 61.077 61.038 0.039 RESID 116 (F): CB 39.598 39.598 38.861 0.737 RESID 116 (F): H 8.168 8.168 8.483 -0.315 RESID 117 (V): N 107.857 107.857 115.111 -7.254 RESID 117 (V): HA 3.865 3.865 3.199 0.666 RESID 117 (V): CA 64.591 64.591 65.236 -0.645 RESID 117 (V): CB 30.573 30.573 31.244 -0.671 RESID 117 (V): H 7.080 7.080 8.194 -1.114 RESID 118 (T): N 117.382 117.382 117.533 -0.151 RESID 118 (T): HA 4.046 4.046 3.903 0.143 RESID 118 (T): CA 66.745 66.745 67.144 -0.399 RESID 118 (T): CB 68.185 68.185 68.324 -0.139 RESID 118 (T): H 8.465 8.465 8.227 0.238 RESID 119 (Q): N 121.900 121.900 120.866 1.034 RESID 119 (Q): HA 3.885 3.885 4.144 -0.259 RESID 119 (Q): CA 59.002 59.002 58.828 0.174 RESID 119 (Q): CB 27.611 27.611 28.381 -0.770 RESID 119 (Q): H 8.074 8.074 7.799 0.275 RESID 120 (L): N 117.899 117.899 118.569 -0.670 RESID 120 (L): HA 3.835 3.835 3.968 -0.133 RESID 120 (L): CA 57.427 57.427 57.820 -0.393 RESID 120 (L): CB 42.234 42.234 41.312 0.922 RESID 120 (L): H 6.829 6.829 7.481 -0.652 RESID 121 (R): N 117.250 117.250 118.529 -1.279 RESID 121 (R): HA 3.920 3.920 4.139 -0.219 RESID 121 (R): CA 59.043 59.043 58.638 0.405 RESID 121 (R): CB 30.256 30.256 30.800 -0.544 RESID 121 (R): H 7.677 7.677 7.531 0.146 RESID 122 (Y): N 111.508 111.508 120.634 -9.126 RESID 122 (Y): HA 4.640 4.640 3.727 0.913 RESID 122 (Y): CA 58.522 58.522 59.890 -1.368 RESID 122 (Y): CB 39.674 39.674 38.333 1.341 RESID 122 (Y): H 8.114 8.114 8.676 -0.562 RESID 123 (G): N 109.399 109.399 104.005 5.394 RESID 123 (G): CA 45.341 45.341 43.984 1.357 RESID 123 (G): H 8.032 8.032 7.694 0.338 RESID 124 (K): N 117.936 117.936 120.526 -2.590 RESID 124 (K): HA 4.352 4.352 4.035 0.317 RESID 124 (K): CA 55.200 55.200 58.204 -3.004 RESID 124 (K): CB 33.998 33.998 32.647 1.351 RESID 124 (K): H 7.402 7.402 7.434 -0.032 N HA C CA CB H RESID 4 (P): ----- -0.134 ----- -0.605 -0.176 ----- RESID 5 (H): ----- -0.238 ----- 1.921 -0.777 -0.587 RESID 6 (Q): ----- -0.198 ----- -1.147 0.527 ----- RESID 7 (E): 2.178 -0.213 ----- 0.930 -1.436 -0.079 RESID 8 (P): ----- -0.313 ----- 0.211 -0.829 ----- RESID 9 (K): 1.781 -0.050 ----- 0.666 -1.418 0.301 RESID 10 (P): ----- -0.339 ----- -0.164 0.087 ----- RESID 11 (G): -1.869 ----- ----- 0.260 ----- 0.249 RESID 12 (D): -1.698 0.042 ----- -0.048 1.731 0.276 RESID 13 (L): -5.223 0.122 ----- -0.838 -1.138 -0.232 RESID 14 (I): -3.811 -0.173 ----- -0.459 1.741 -0.036 RESID 15 (E): 0.810 -0.950 ----- -0.028 -0.264 -0.615 RESID 16 (I): -0.735 -0.544 ----- 0.685 -0.117 -0.126 RESID 17 (F): -0.402 -0.388 ----- 1.788 -1.625 -0.702 RESID 18 (R): 2.399 0.057 ----- 0.094 -1.806 -0.988 RESID 19 (L): -0.209 0.221 ----- -0.091 -0.352 -0.599 RESID 20 (G): 3.074 ----- ----- 0.760 ----- -0.269 RESID 21 (Y): -2.191 0.054 ----- 0.079 -2.798 -0.086 RESID 22 (E): -3.182 0.019 ----- 1.568 -0.061 -0.542 RESID 23 (H): 3.887 0.623 ----- -0.865 0.744 0.543 RESID 24 (W): 4.478 0.032 ----- -0.192 -1.882 -0.750 RESID 25 (A): 0.190 -0.182 ----- -0.893 -0.282 0.339 RESID 26 (L): 0.171 0.050 ----- 0.719 1.612 -0.181 RESID 27 (Y): -0.862 -0.021 ----- 1.394 -1.382 0.411 RESID 28 (I): -2.159 0.066 ----- 0.497 -0.248 0.147 RESID 29 (G): ----- ----- ----- -0.295 ----- -0.052 RESID 30 (D): ----- 0.076 ----- 0.565 0.163 -2.050 RESID 31 (G): 22.761 ----- ----- 0.391 ----- 0.168 RESID 32 (Y): -0.620 -0.218 ----- 0.558 1.690 0.213 RESID 33 (V): -5.017 0.294 ----- -2.090 -0.460 -0.121 RESID 34 (I): -2.919 0.316 ----- 0.277 0.616 -0.010 RESID 35 (H): 2.076 -0.176 ----- -0.257 2.186 -0.025 RESID 36 (L): 1.210 -0.487 ----- -0.092 -2.436 0.072 RESID 37 (A): -0.739 -0.396 ----- -0.174 0.752 -0.683 RESID 38 (P): ----- -0.741 ----- -0.820 -0.893 ----- RESID 39 (P): ----- -0.172 ----- 0.772 -1.998 ----- RESID 40 (S): 1.679 -0.408 ----- 1.891 -1.090 -0.709 RESID 41 (E): -1.356 -0.200 ----- -0.304 0.806 -0.508 RESID 42 (Y): -0.134 0.576 ----- -6.815 2.150 -0.393 RESID 43 (P): ----- 0.124 ----- -0.565 0.465 ----- RESID 44 (G): 3.319 ----- ----- 1.750 ----- -0.035 RESID 45 (A): -0.172 0.085 ----- 0.527 -0.109 0.819 RESID 46 (G): 0.235 ----- ----- -0.100 ----- 0.069 RESID 48 (S): 3.035 -0.255 ----- ----- ----- 0.311 RESID 49 (S): ----- -0.624 ----- 3.002 -0.895 ----- RESID 50 (V): -0.298 0.138 ----- -1.744 1.168 -0.650 RESID 51 (F): 3.884 0.050 ----- -0.810 0.413 0.383 RESID 52 (S): 4.258 -0.203 0.214 -0.342 -1.647 -0.164 RESID 53 (V): -0.302 -0.223 ----- 2.653 -2.457 -0.143 RESID 54 (L): -0.005 -0.104 ----- 1.252 -0.423 0.039 RESID 55 (S): 0.605 -0.031 ----- 0.360 -0.209 -0.346 RESID 56 (N): ----- -0.044 ----- 0.890 -2.513 ----- RESID 57 (S): 2.028 0.173 ----- 0.731 -0.966 0.034 RESID 58 (A): 3.364 -0.282 ----- 0.487 1.455 0.066 RESID 59 (E): -0.695 -0.022 ----- -0.957 -0.021 0.029 RESID 60 (V): -1.109 0.252 ----- -0.197 -0.924 -0.371 RESID 61 (K): 1.844 0.263 ----- 1.554 1.208 0.253 RESID 62 (R): 1.079 0.407 ----- -0.771 -0.703 0.128 RESID 63 (E): 0.190 0.121 ----- 0.352 2.741 -0.277 RESID 64 (R): 1.920 -0.220 ----- -0.015 -0.788 0.536 RESID 65 (L): -1.887 -0.293 ----- 0.377 -0.220 -0.000 RESID 66 (E): -3.541 0.084 ----- -0.402 0.514 0.680 RESID 67 (D): 0.025 0.087 ----- -0.078 -0.062 -1.332 RESID 68 (V): 1.679 -0.049 ----- -0.211 0.094 -0.501 RESID 69 (V): 3.565 -0.272 ----- 1.809 0.313 0.179 RESID 70 (G): -2.468 ----- ----- 1.183 ----- -0.853 RESID 71 (G): 0.047 ----- ----- 0.533 ----- 0.287 RESID 72 (C): -1.930 0.025 ----- 0.173 0.274 -0.058 RESID 73 (C): -2.009 -0.028 ----- 0.435 -0.109 0.428 RESID 74 (Y): 2.006 0.053 ----- -1.071 0.937 -0.020 RESID 75 (R): -2.978 -0.195 ----- -0.401 -2.145 -0.063 RESID 76 (V): 2.323 0.018 ----- 1.063 -0.710 -0.715 RESID 77 (N): -1.142 -0.083 ----- -0.834 -0.877 -0.229 RESID 78 (N): 0.219 0.505 ----- -0.793 -0.000 -0.180 RESID 79 (S): 0.878 -0.058 ----- 1.658 0.406 0.034 RESID 80 (L): 0.446 0.478 ----- -0.451 0.392 -0.055 RESID 81 (D): 1.734 0.756 ----- -0.407 -0.732 0.550 RESID 82 (H): ----- 0.015 ----- 0.074 -0.735 ----- RESID 83 (E): 0.701 0.124 ----- -0.031 1.695 -0.229 RESID 84 (Y): 0.739 -0.078 ----- -1.234 1.634 0.286 RESID 85 (Q): -0.445 0.296 ----- -1.439 0.946 -0.360 RESID 86 (P): ----- -0.031 ----- -0.303 1.040 ----- RESID 87 (R): -3.213 0.003 ----- 1.804 -0.246 0.327 RESID 88 (P): ----- -0.076 ----- 0.267 -0.089 ----- RESID 89 (V): -0.682 -0.143 ----- 1.589 -0.623 0.013 RESID 90 (E): -2.174 -0.054 ----- 0.727 -0.222 0.451 RESID 91 (V): 0.035 0.021 ----- -0.285 0.791 -0.706 RESID 92 (I): 0.726 -0.573 ----- 1.158 0.666 0.675 RESID 93 (I): -5.452 -0.062 ----- -0.764 -0.419 -0.114 RESID 94 (S): -1.513 -0.025 ----- -0.145 ----- -0.523 RESID 95 (S): -0.706 0.062 ----- -0.117 -0.128 -0.030 RESID 96 (A): -0.642 -0.172 ----- -0.086 1.642 -0.104 RESID 97 (K): -1.695 -0.159 ----- 0.810 0.295 -0.000 RESID 98 (E): 0.367 0.031 ----- 0.178 0.046 -0.536 RESID 99 (M): -2.666 0.165 ----- -0.608 0.355 -0.722 RESID 100 (V): 0.627 -0.227 ----- 0.949 0.355 -1.019 RESID 101 (G): 2.015 ----- ----- -0.030 ----- 0.207 RESID 102 (Q): -0.716 -0.162 -0.396 1.091 -1.055 -0.006 RESID 103 (K): -2.828 0.226 ----- -0.893 -0.274 -0.116 RESID 104 (M): 0.525 -0.096 ----- 0.015 -0.207 -0.162 RESID 105 (K): 0.984 0.482 ----- 0.532 0.335 0.096 RESID 106 (Y): 5.850 0.015 ----- -1.355 -0.107 0.605 RESID 107 (S): -0.170 ----- ----- -5.098 1.345 -0.452 RESID 109 (V): ----- 0.266 ----- 1.125 0.186 ----- RESID 111 (R): ----- 0.151 ----- -0.602 -2.024 ----- RESID 113 (C): ----- 0.200 ----- -0.491 -0.968 ----- RESID 114 (E): 2.258 -0.314 ----- -0.390 2.587 -1.191 RESID 115 (H): -1.500 0.147 ----- -0.972 0.581 0.154 RESID 116 (F): -4.661 0.218 ----- 0.039 0.737 -0.315 RESID 117 (V): -7.254 0.666 ----- -0.645 -0.671 -1.114 RESID 118 (T): -0.151 0.143 ----- -0.399 -0.139 0.238 RESID 119 (Q): 1.034 -0.259 ----- 0.174 -0.770 0.275 RESID 120 (L): -0.670 -0.133 ----- -0.393 0.922 -0.652 RESID 121 (R): -1.279 -0.219 ----- 0.405 -0.544 0.146 RESID 122 (Y): -9.126 0.913 ----- -1.368 1.341 -0.562 RESID 123 (G): 5.394 ----- ----- 1.357 ----- 0.338 RESID 124 (K): -2.590 0.317 ----- -3.004 1.351 -0.032 DATA CS_STAT_INFO N RMS: 3.406 ppm Count: 100 Average Difference: -0.022 +/- 3.423 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 125 Average Difference: -0.031 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.318 ppm Count: 2 Average Difference: 0.091 +/- 0.431 ppm DATA CS_STAT_INFO CA RMS: 1.251 ppm Count: 117 Average Difference: -0.034 +/- 1.256 ppm DATA CS_STAT_INFO CB RMS: 1.133 ppm Count: 106 Average Difference: 0.047 +/- 1.138 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 103 Average Difference: 0.142 +/- 0.477 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (S): N 113.812 113.812 117.086 -3.274 RESID 3 (S): HA 4.697 4.697 4.599 0.098 RESID 3 (S): CA 58.996 58.996 57.183 1.813 RESID 3 (S): CB 63.800 63.800 63.226 0.574 RESID 3 (S): H 7.587 7.587 8.362 -0.775 RESID 4 (P): HA 4.413 4.413 4.602 -0.189 RESID 4 (P): CA 63.354 63.354 63.542 -0.188 RESID 4 (P): CB 31.900 31.900 32.332 -0.432 RESID 5 (H): HA 4.557 4.557 4.699 -0.142 RESID 5 (H): CA 56.230 56.230 56.678 -0.448 RESID 5 (H): CB 30.500 30.500 29.891 0.609 RESID 5 (H): H 6.984 6.984 8.611 -1.627 RESID 6 (Q): HA 4.288 4.288 4.532 -0.244 RESID 6 (Q): CA 55.174 55.174 55.336 -0.162 RESID 6 (Q): CB 30.042 30.042 31.296 -1.254 RESID 7 (E): N 124.477 124.477 124.043 0.434 RESID 7 (E): HA 4.489 4.489 4.727 -0.238 RESID 7 (E): CA 54.111 54.111 53.551 0.560 RESID 7 (E): CB 29.912 29.912 31.553 -1.641 RESID 7 (E): H 8.353 8.353 8.427 -0.074 RESID 8 (P): HA 4.344 4.344 4.456 -0.112 RESID 8 (P): CA 62.398 62.398 62.152 0.246 RESID 8 (P): CB 31.400 31.400 32.381 -0.981 RESID 9 (K): N 122.328 122.328 119.528 2.800 RESID 9 (K): HA 4.873 4.873 4.856 0.017 RESID 9 (K): CA 53.151 53.151 52.945 0.206 RESID 9 (K): CB 32.139 32.139 33.701 -1.562 RESID 9 (K): H 9.336 9.336 8.938 0.398 RESID 10 (P): HA 3.923 3.923 4.344 -0.421 RESID 10 (P): CA 64.534 64.534 64.377 0.157 RESID 10 (P): CB 31.629 31.629 31.580 0.049 RESID 11 (G): N 112.758 112.758 114.382 -1.624 RESID 11 (G): CA 45.182 45.182 45.151 0.031 RESID 11 (G): H 9.359 9.359 9.186 0.173 RESID 12 (D): N 120.500 120.500 123.447 -2.947 RESID 12 (D): HA 4.870 4.870 5.066 -0.196 RESID 12 (D): CA 55.211 55.211 54.822 0.389 RESID 12 (D): CB 42.946 42.946 41.316 1.630 RESID 12 (D): H 8.277 8.277 7.915 0.362 RESID 13 (L): N 119.594 119.594 122.970 -3.376 RESID 13 (L): HA 4.977 4.977 4.901 0.076 RESID 13 (L): CA 53.989 53.989 54.325 -0.336 RESID 13 (L): CB 41.198 41.198 41.613 -0.415 RESID 13 (L): H 9.103 9.103 9.221 -0.118 RESID 14 (I): N 121.352 121.352 124.802 -3.450 RESID 14 (I): HA 4.610 4.610 4.819 -0.209 RESID 14 (I): CA 58.178 58.178 60.090 -1.911 RESID 14 (I): CB 39.213 39.213 40.496 -1.283 RESID 14 (I): H 9.221 9.221 9.350 -0.129 RESID 15 (E): N 129.555 129.555 126.937 2.618 RESID 15 (E): HA 3.218 3.218 4.110 -0.892 RESID 15 (E): CA 54.448 54.448 55.339 -0.890 RESID 15 (E): CB 31.783 31.783 31.129 0.654 RESID 15 (E): H 8.625 8.625 8.911 -0.286 RESID 16 (I): N 125.258 125.258 122.402 2.856 RESID 16 (I): HA 4.109 4.109 4.356 -0.247 RESID 16 (I): CA 60.500 60.500 59.726 0.774 RESID 16 (I): CB 40.401 40.401 40.224 0.177 RESID 16 (I): H 8.557 8.557 8.569 -0.012 RESID 17 (F): N 127.058 127.058 126.634 0.424 RESID 17 (F): HA 4.502 4.502 4.639 -0.137 RESID 17 (F): CA 58.939 58.939 56.441 2.498 RESID 17 (F): CB 37.496 37.496 36.735 0.761 RESID 17 (F): H 8.500 8.500 8.813 -0.313 RESID 18 (R): N 124.569 124.569 121.495 3.074 RESID 18 (R): HA 4.650 4.650 4.158 0.492 RESID 18 (R): CA 54.596 54.596 55.844 -1.248 RESID 18 (R): CB 30.206 30.206 30.959 -0.753 RESID 18 (R): H 7.686 7.686 7.520 0.166 RESID 19 (L): N 121.049 121.049 125.075 -4.026 RESID 19 (L): HA 4.424 4.424 4.156 0.268 RESID 19 (L): CA 56.123 56.123 56.160 -0.037 RESID 19 (L): CB 40.296 40.296 42.365 -2.069 RESID 19 (L): H 8.103 8.103 8.528 -0.425 RESID 20 (G): N 115.623 115.623 114.465 1.158 RESID 20 (G): CA 45.736 45.736 45.733 0.002 RESID 20 (G): H 8.686 8.686 8.845 -0.159 RESID 21 (Y): N 115.905 115.905 121.973 -6.068 RESID 21 (Y): HA 4.760 4.760 4.824 -0.064 RESID 21 (Y): CA 56.507 56.507 56.494 0.013 RESID 21 (Y): CB 38.631 38.631 41.591 -2.960 RESID 21 (Y): H 7.433 7.433 7.797 -0.364 RESID 22 (E): N 116.649 116.649 122.010 -5.361 RESID 22 (E): HA 5.160 5.160 4.533 0.627 RESID 22 (E): CA 56.255 56.255 57.496 -1.241 RESID 22 (E): CB 32.167 32.167 30.133 2.034 RESID 22 (E): H 8.139 8.139 8.908 -0.769 RESID 23 (H): N 122.171 122.171 118.125 4.046 RESID 23 (H): HA 5.588 5.588 5.070 0.518 RESID 23 (H): CA 54.161 54.161 54.764 -0.603 RESID 23 (H): CB 34.370 34.370 33.795 0.575 RESID 23 (H): H 8.943 8.943 8.769 0.174 RESID 24 (W): N 124.412 124.412 119.041 5.371 RESID 24 (W): HA 5.697 5.697 5.699 -0.002 RESID 24 (W): CA 55.906 55.906 56.429 -0.523 RESID 24 (W): CB 33.156 33.156 34.996 -1.840 RESID 24 (W): H 6.764 6.764 8.881 -2.117 RESID 25 (A): N 121.149 121.149 122.295 -1.146 RESID 25 (A): HA 4.861 4.861 5.265 -0.404 RESID 25 (A): CA 50.352 50.352 50.840 -0.488 RESID 25 (A): CB 22.953 22.953 23.397 -0.444 RESID 25 (A): H 9.336 9.336 9.153 0.183 RESID 26 (L): N 122.472 122.472 123.277 -0.805 RESID 26 (L): HA 5.260 5.260 5.329 -0.069 RESID 26 (L): CA 53.641 53.641 52.846 0.795 RESID 26 (L): CB 45.421 45.421 43.698 1.723 RESID 26 (L): H 8.835 8.835 9.043 -0.208 RESID 27 (Y): N 128.215 128.215 129.035 -0.820 RESID 27 (Y): HA 4.752 4.752 4.719 0.033 RESID 27 (Y): CA 59.802 59.802 58.573 1.229 RESID 27 (Y): CB 38.670 38.670 40.041 -1.371 RESID 27 (Y): H 9.750 9.750 9.232 0.518 RESID 28 (I): N 119.796 119.796 121.658 -1.862 RESID 28 (I): HA 4.573 4.573 4.533 0.040 RESID 28 (I): CA 60.818 60.818 60.292 0.526 RESID 28 (I): CB 38.900 38.900 39.142 -0.242 RESID 28 (I): H 8.196 8.196 8.071 0.125 RESID 29 (G): CA 44.000 44.000 44.397 -0.397 RESID 29 (G): H 6.584 6.584 6.827 -0.243 RESID 30 (D): HA 4.422 4.422 4.328 0.094 RESID 30 (D): CA 55.640 55.640 55.114 0.526 RESID 30 (D): CB 40.253 40.253 40.235 0.018 RESID 30 (D): H 6.837 6.837 8.863 -2.026 RESID 31 (G): N 124.953 124.953 102.481 22.472 RESID 31 (G): CA 45.538 45.538 45.137 0.401 RESID 31 (G): H 8.120 8.120 7.842 0.278 RESID 32 (Y): N 120.196 120.196 121.180 -0.984 RESID 32 (Y): HA 4.930 4.930 5.004 -0.074 RESID 32 (Y): CA 58.788 58.788 58.675 0.113 RESID 32 (Y): CB 41.995 41.995 40.391 1.604 RESID 32 (Y): H 7.843 7.843 7.649 0.194 RESID 33 (V): N 109.892 109.892 113.377 -3.485 RESID 33 (V): HA 5.466 5.466 5.163 0.303 RESID 33 (V): CA 57.460 57.460 59.382 -1.922 RESID 33 (V): CB 35.157 35.157 36.039 -0.882 RESID 33 (V): H 9.242 9.242 9.267 -0.025 RESID 34 (I): N 119.424 119.424 121.521 -2.097 RESID 34 (I): HA 5.555 5.555 5.257 0.298 RESID 34 (I): CA 60.331 60.331 59.869 0.462 RESID 34 (I): CB 40.932 40.932 40.748 0.183 RESID 34 (I): H 9.084 9.084 9.029 0.055 RESID 35 (H): N 123.118 123.118 121.046 2.072 RESID 35 (H): HA 5.158 5.158 5.320 -0.162 RESID 35 (H): CA 54.218 54.218 54.443 -0.225 RESID 35 (H): CB 35.000 35.000 32.720 2.280 RESID 35 (H): H 9.110 9.110 9.119 -0.009 RESID 36 (L): N 123.704 123.704 123.372 0.332 RESID 36 (L): HA 4.084 4.084 4.440 -0.356 RESID 36 (L): CA 53.682 53.682 54.227 -0.545 RESID 36 (L): CB 41.631 41.631 43.561 -1.930 RESID 36 (L): H 8.991 8.991 8.752 0.239 RESID 37 (A): N 129.765 129.765 130.769 -1.004 RESID 37 (A): HA 4.327 4.327 4.998 -0.671 RESID 37 (A): CA 49.698 49.698 49.052 0.646 RESID 37 (A): CB 19.428 19.428 19.438 -0.010 RESID 37 (A): H 8.050 8.050 8.751 -0.701 RESID 38 (P): HA 4.004 4.004 4.633 -0.629 RESID 38 (P): CA 60.800 60.800 61.981 -1.181 RESID 38 (P): CB 30.528 30.528 30.845 -0.317 RESID 39 (P): HA 4.374 4.374 4.419 -0.045 RESID 39 (P): CA 62.900 62.900 63.563 -0.663 RESID 39 (P): CB 32.000 32.000 32.209 -0.209 RESID 40 (S): N 114.906 114.906 118.920 -4.014 RESID 40 (S): HA 4.326 4.326 4.457 -0.131 RESID 40 (S): CA 58.700 58.700 59.184 -0.484 RESID 40 (S): CB 64.004 64.004 63.664 0.340 RESID 40 (S): H 8.184 8.184 8.708 -0.524 RESID 41 (E): N 121.221 121.221 119.030 2.191 RESID 41 (E): HA 4.261 4.261 4.433 -0.172 RESID 41 (E): CA 56.424 56.424 56.057 0.367 RESID 41 (E): CB 30.514 30.514 31.694 -1.180 RESID 41 (E): H 8.401 8.401 7.571 0.830 RESID 42 (Y): N 121.900 121.900 123.182 -1.282 RESID 42 (Y): HA 4.780 4.780 4.508 0.272 RESID 42 (Y): CA 55.700 55.700 57.660 -1.960 RESID 42 (Y): CB 38.400 38.400 38.968 -0.568 RESID 42 (Y): H 8.117 8.117 8.553 -0.436 RESID 43 (P): HA 4.403 4.403 4.185 0.218 RESID 43 (P): CA 63.480 63.480 63.497 -0.017 RESID 43 (P): CB 31.800 31.800 31.956 -0.156 RESID 44 (G): N 109.030 109.030 104.860 4.170 RESID 44 (G): CA 45.244 45.244 43.849 1.395 RESID 44 (G): H 8.001 8.001 7.332 0.669 RESID 45 (A): N 123.500 123.500 121.880 1.620 RESID 45 (A): HA 4.312 4.312 4.201 0.111 RESID 45 (A): CA 52.853 52.853 52.775 0.078 RESID 45 (A): CB 19.322 19.322 19.575 -0.253 RESID 45 (A): H 8.082 8.082 8.496 -0.414 RESID 46 (G): N 108.151 108.151 106.585 1.566 RESID 46 (G): CA 45.460 45.460 44.808 0.652 RESID 46 (G): H 8.408 8.408 7.702 0.706 RESID 48 (S): N 116.904 116.904 115.996 0.908 RESID 48 (S): HA 4.700 4.700 4.329 0.371 RESID 48 (S): H 8.044 8.044 8.390 -0.346 RESID 49 (S): HA 4.456 4.456 4.613 -0.157 RESID 49 (S): CA 58.713 58.713 59.016 -0.303 RESID 49 (S): CB 64.000 64.000 65.247 -1.247 RESID 50 (V): N 120.352 120.352 119.129 1.223 RESID 50 (V): HA 4.033 4.033 3.597 0.436 RESID 50 (V): CA 62.816 62.816 65.908 -3.092 RESID 50 (V): CB 32.416 32.416 30.373 2.043 RESID 50 (V): H 7.890 7.890 8.781 -0.891 RESID 51 (F): N 121.600 121.600 120.927 0.673 RESID 51 (F): HA 4.576 4.576 4.352 0.224 RESID 51 (F): CA 58.198 58.198 60.190 -1.992 RESID 51 (F): CB 39.470 39.470 39.579 -0.109 RESID 51 (F): H 7.989 7.989 8.113 -0.124 RESID 52 (S): N 116.521 116.521 112.382 4.139 RESID 52 (S): HA 4.429 4.429 4.352 0.077 RESID 52 (S): C 174.445 174.445 174.683 -0.238 RESID 52 (S): CA 58.365 58.365 57.596 0.769 RESID 52 (S): CB 64.018 64.018 63.521 0.497 RESID 52 (S): H 8.018 8.018 8.138 -0.120 RESID 53 (V): N 120.571 120.571 119.326 1.245 RESID 53 (V): HA 4.103 4.103 4.013 0.090 RESID 53 (V): CA 62.979 62.979 63.521 -0.542 RESID 53 (V): CB 32.416 32.416 32.366 0.050 RESID 53 (V): H 7.959 7.959 7.390 0.569 RESID 54 (L): N 123.703 123.703 125.772 -2.069 RESID 54 (L): HA 4.366 4.366 4.607 -0.241 RESID 54 (L): CA 55.500 55.500 53.078 2.422 RESID 54 (L): CB 42.293 42.293 44.417 -2.124 RESID 54 (L): H 8.095 8.095 7.779 0.316 RESID 55 (S): N 115.309 115.309 115.935 -0.626 RESID 55 (S): HA 4.399 4.399 4.335 0.064 RESID 55 (S): CA 58.365 58.365 58.078 0.287 RESID 55 (S): CB 64.110 64.110 63.614 0.496 RESID 55 (S): H 8.063 8.063 8.181 -0.118 RESID 56 (N): HA 4.918 4.918 4.710 0.208 RESID 56 (N): CA 53.151 53.151 53.279 -0.128 RESID 56 (N): CB 39.339 39.339 39.397 -0.058 RESID 57 (S): N 115.102 115.102 112.067 3.035 RESID 57 (S): HA 4.694 4.694 4.917 -0.223 RESID 57 (S): CA 58.307 58.307 57.240 1.067 RESID 57 (S): CB 64.838 64.838 66.602 -1.764 RESID 57 (S): H 8.065 8.065 8.132 -0.067 RESID 58 (A): N 125.610 125.610 122.319 3.291 RESID 58 (A): HA 4.494 4.494 5.094 -0.600 RESID 58 (A): CA 51.281 51.281 49.994 1.287 RESID 58 (A): CB 22.479 22.479 22.073 0.406 RESID 58 (A): H 8.548 8.548 8.853 -0.305 RESID 59 (E): N 120.190 120.190 119.651 0.539 RESID 59 (E): HA 5.033 5.033 5.128 -0.095 RESID 59 (E): CA 54.004 54.004 54.162 -0.158 RESID 59 (E): CB 34.292 34.292 34.245 0.048 RESID 59 (E): H 8.116 8.116 8.432 -0.316 RESID 60 (V): N 125.380 125.380 125.560 -0.180 RESID 60 (V): HA 4.338 4.338 4.051 0.287 RESID 60 (V): CA 62.784 62.784 62.581 0.203 RESID 60 (V): CB 30.756 30.756 30.818 -0.062 RESID 60 (V): H 8.531 8.531 8.880 -0.349 RESID 61 (K): N 129.548 129.548 126.602 2.946 RESID 61 (K): HA 4.900 4.900 4.638 0.262 RESID 61 (K): CA 55.584 55.584 54.320 1.264 RESID 61 (K): CB 38.034 38.034 37.003 1.031 RESID 61 (K): H 9.068 9.068 8.793 0.275 RESID 62 (R): N 123.653 123.653 122.283 1.370 RESID 62 (R): HA 5.702 5.702 5.349 0.353 RESID 62 (R): CA 54.386 54.386 54.901 -0.515 RESID 62 (R): CB 31.958 31.958 32.562 -0.604 RESID 62 (R): H 8.749 8.749 8.514 0.235 RESID 63 (E): N 125.033 125.033 123.627 1.406 RESID 63 (E): HA 4.998 4.998 4.778 0.220 RESID 63 (E): CA 54.878 54.878 54.928 -0.050 RESID 63 (E): CB 36.983 36.983 33.965 3.018 RESID 63 (E): H 8.973 8.973 9.162 -0.189 RESID 64 (R): N 121.855 121.855 119.826 2.029 RESID 64 (R): HA 3.900 3.900 3.947 -0.047 RESID 64 (R): CA 56.900 56.900 56.869 0.031 RESID 64 (R): CB 29.546 29.546 30.182 -0.636 RESID 64 (R): H 9.273 9.273 8.549 0.724 RESID 65 (L): N 124.611 124.611 126.585 -1.974 RESID 65 (L): HA 3.570 3.570 3.816 -0.246 RESID 65 (L): CA 59.010 59.010 58.634 0.376 RESID 65 (L): CB 41.723 41.723 41.897 -0.174 RESID 65 (L): H 8.823 8.823 8.873 -0.050 RESID 66 (E): N 115.188 115.188 118.606 -3.418 RESID 66 (E): HA 3.835 3.835 3.737 0.098 RESID 66 (E): CA 59.654 59.654 60.050 -0.396 RESID 66 (E): CB 29.160 29.160 28.605 0.555 RESID 66 (E): H 9.360 9.360 8.710 0.650 RESID 67 (D): N 118.590 118.590 118.732 -0.142 RESID 67 (D): HA 4.460 4.460 4.380 0.080 RESID 67 (D): CA 56.567 56.567 56.573 -0.006 RESID 67 (D): CB 40.670 40.670 40.682 -0.012 RESID 67 (D): H 6.806 6.806 8.174 -1.368 RESID 68 (V): N 119.985 119.985 118.267 1.718 RESID 68 (V): HA 3.616 3.616 3.656 -0.040 RESID 68 (V): CA 65.070 65.070 65.265 -0.195 RESID 68 (V): CB 32.167 32.167 31.991 0.176 RESID 68 (V): H 7.414 7.414 7.978 -0.564 RESID 69 (V): N 116.972 116.972 113.414 3.558 RESID 69 (V): HA 3.502 3.502 3.726 -0.224 RESID 69 (V): CA 65.337 65.337 63.516 1.821 RESID 69 (V): CB 32.036 32.036 31.703 0.333 RESID 69 (V): H 8.261 8.261 8.067 0.194 RESID 70 (G): N 107.311 107.311 109.382 -2.071 RESID 70 (G): CA 47.610 47.610 46.491 1.119 RESID 70 (G): H 7.395 7.395 8.265 -0.870 RESID 71 (G): N 110.582 110.582 110.687 -0.105 RESID 71 (G): CA 45.176 45.176 44.599 0.577 RESID 71 (G): H 8.831 8.831 8.500 0.331 RESID 72 (C): N 118.742 118.742 118.811 -0.069 RESID 72 (C): HA 4.498 4.498 4.376 0.122 RESID 72 (C): CA 60.154 60.154 60.130 0.024 RESID 72 (C): CB 29.295 29.295 28.649 0.646 RESID 72 (C): H 7.613 7.613 7.616 -0.003 RESID 73 (C): N 120.205 120.205 122.718 -2.513 RESID 73 (C): HA 4.531 4.531 4.561 -0.030 RESID 73 (C): CA 59.792 59.792 59.819 -0.027 RESID 73 (C): CB 28.046 28.046 28.887 -0.841 RESID 73 (C): H 9.007 9.007 8.943 0.064 RESID 74 (Y): N 119.008 119.008 117.051 1.957 RESID 74 (Y): HA 5.597 5.597 5.512 0.085 RESID 74 (Y): CA 55.590 55.590 56.556 -0.966 RESID 74 (Y): CB 41.876 41.876 40.971 0.904 RESID 74 (Y): H 8.141 8.141 8.311 -0.170 RESID 75 (R): N 115.457 115.457 117.869 -2.412 RESID 75 (R): HA 4.639 4.639 4.670 -0.031 RESID 75 (R): CA 53.995 53.995 54.853 -0.858 RESID 75 (R): CB 33.235 33.235 34.138 -0.903 RESID 75 (R): H 9.008 9.008 9.068 -0.060 RESID 76 (V): N 123.071 123.071 122.296 0.775 RESID 76 (V): HA 4.563 4.563 4.532 0.031 RESID 76 (V): CA 62.968 62.968 62.358 0.610 RESID 76 (V): CB 31.965 31.965 32.422 -0.458 RESID 76 (V): H 8.511 8.511 9.298 -0.787 RESID 77 (N): N 126.125 126.125 125.827 0.298 RESID 77 (N): HA 4.855 4.855 4.883 -0.028 RESID 77 (N): CA 52.072 52.072 52.931 -0.860 RESID 77 (N): CB 38.640 38.640 39.221 -0.581 RESID 77 (N): H 8.824 8.824 9.065 -0.241 RESID 78 (N): N 124.269 124.269 123.798 0.471 RESID 78 (N): HA 5.346 5.346 4.879 0.467 RESID 78 (N): CA 52.124 52.124 53.032 -0.908 RESID 78 (N): CB 36.948 36.948 36.800 0.149 RESID 78 (N): H 8.685 8.685 8.884 -0.199 RESID 79 (S): N 117.959 117.959 117.151 0.808 RESID 79 (S): HA 4.112 4.112 4.264 -0.152 RESID 79 (S): CA 62.669 62.669 61.085 1.584 RESID 79 (S): CB 63.727 63.727 63.556 0.171 RESID 79 (S): H 8.109 8.109 8.185 -0.076 RESID 80 (L): N 121.272 121.272 121.355 -0.083 RESID 80 (L): HA 4.470 4.470 4.158 0.312 RESID 80 (L): CA 55.542 55.542 55.548 -0.006 RESID 80 (L): CB 41.500 41.500 41.227 0.273 RESID 80 (L): H 7.947 7.947 8.024 -0.077 RESID 81 (D): N 121.692 121.692 120.550 1.142 RESID 81 (D): HA 5.090 5.090 4.314 0.776 RESID 81 (D): CA 56.604 56.604 57.123 -0.519 RESID 81 (D): CB 40.300 40.300 41.026 -0.726 RESID 81 (D): H 8.294 8.294 7.723 0.571 RESID 82 (H): HA 4.455 4.455 4.453 0.002 RESID 82 (H): CA 57.900 57.900 57.975 -0.075 RESID 82 (H): CB 29.766 29.766 30.499 -0.733 RESID 83 (E): N 118.940 118.940 118.092 0.848 RESID 83 (E): HA 4.153 4.153 4.029 0.124 RESID 83 (E): CA 56.870 56.870 56.908 -0.038 RESID 83 (E): CB 32.422 32.422 31.017 1.405 RESID 83 (E): H 7.476 7.476 7.787 -0.311 RESID 84 (Y): N 119.225 119.225 118.431 0.794 RESID 84 (Y): HA 4.766 4.766 4.840 -0.074 RESID 84 (Y): CA 54.923 54.923 56.310 -1.387 RESID 84 (Y): CB 41.224 41.224 39.844 1.380 RESID 84 (Y): H 8.207 8.207 7.923 0.284 RESID 85 (Q): N 119.667 119.667 120.153 -0.486 RESID 85 (Q): HA 4.798 4.798 4.530 0.268 RESID 85 (Q): CA 53.203 53.203 54.179 -0.976 RESID 85 (Q): CB 29.366 29.366 28.436 0.930 RESID 85 (Q): H 8.264 8.264 8.633 -0.369 RESID 86 (P): HA 4.422 4.422 4.351 0.071 RESID 86 (P): CA 62.611 62.611 63.965 -1.354 RESID 86 (P): CB 31.850 31.850 31.875 -0.025 RESID 87 (R): N 121.150 121.150 124.153 -3.003 RESID 87 (R): HA 4.405 4.405 4.747 -0.342 RESID 87 (R): CA 55.600 55.600 52.952 2.648 RESID 87 (R): CB 29.301 29.301 30.043 -0.742 RESID 87 (R): H 8.254 8.254 8.185 0.069 RESID 88 (P): HA 4.447 4.447 4.559 -0.112 RESID 88 (P): CA 62.979 62.979 62.608 0.371 RESID 88 (P): CB 32.270 32.270 32.095 0.175 RESID 89 (V): N 125.682 125.682 126.749 -1.067 RESID 89 (V): HA 3.501 3.501 3.620 -0.119 RESID 89 (V): CA 67.411 67.411 65.510 1.901 RESID 89 (V): CB 31.635 31.635 32.060 -0.426 RESID 89 (V): H 8.678 8.678 8.449 0.229 RESID 90 (E): N 117.092 117.092 118.471 -1.379 RESID 90 (E): HA 4.027 4.027 4.068 -0.041 RESID 90 (E): CA 60.015 60.015 59.455 0.561 RESID 90 (E): CB 28.633 28.633 28.760 -0.127 RESID 90 (E): H 9.318 9.318 8.805 0.513 RESID 91 (V): N 119.967 119.967 120.008 -0.041 RESID 91 (V): HA 3.864 3.864 3.755 0.109 RESID 91 (V): CA 65.000 65.000 66.208 -1.208 RESID 91 (V): CB 31.901 31.901 31.476 0.425 RESID 91 (V): H 7.153 7.153 7.667 -0.514 RESID 92 (I): N 122.669 122.669 121.464 1.205 RESID 92 (I): HA 3.310 3.310 3.921 -0.611 RESID 92 (I): CA 66.711 66.711 65.410 1.301 RESID 92 (I): CB 38.563 38.563 37.847 0.716 RESID 92 (I): H 8.004 8.004 7.357 0.647 RESID 93 (I): N 115.049 115.049 119.998 -4.949 RESID 93 (I): HA 3.532 3.532 3.585 -0.053 RESID 93 (I): CA 65.085 65.085 65.735 -0.650 RESID 93 (I): CB 37.163 37.163 37.620 -0.457 RESID 93 (I): H 8.305 8.305 8.115 0.190 RESID 94 (S): N 115.196 115.196 116.465 -1.269 RESID 94 (S): HA 4.101 4.101 4.036 0.065 RESID 94 (S): CA 62.300 62.300 62.078 0.223 RESID 94 (S): H 7.927 7.927 8.587 -0.660 RESID 95 (S): N 117.891 117.891 117.948 -0.057 RESID 95 (S): HA 4.209 4.209 4.051 0.158 RESID 95 (S): CA 62.100 62.100 61.503 0.597 RESID 95 (S): CB 62.714 62.714 63.031 -0.317 RESID 95 (S): H 8.174 8.174 8.254 -0.080 RESID 96 (A): N 123.830 123.830 124.220 -0.390 RESID 96 (A): HA 3.891 3.891 4.065 -0.174 RESID 96 (A): CA 55.276 55.276 55.426 -0.150 RESID 96 (A): CB 19.948 19.948 18.272 1.676 RESID 96 (A): H 8.110 8.110 8.210 -0.100 RESID 97 (K): N 115.893 115.893 117.604 -1.711 RESID 97 (K): HA 3.808 3.808 3.969 -0.161 RESID 97 (K): CA 60.349 60.349 59.553 0.796 RESID 97 (K): CB 32.698 32.698 32.389 0.309 RESID 97 (K): H 8.218 8.218 8.234 -0.016 RESID 98 (E): N 117.006 117.006 116.732 0.274 RESID 98 (E): HA 4.140 4.140 4.109 0.031 RESID 98 (E): CA 58.222 58.222 58.098 0.124 RESID 98 (E): CB 29.776 29.776 29.724 0.052 RESID 98 (E): H 7.474 7.474 7.985 -0.511 RESID 99 (M): N 114.572 114.572 117.207 -2.635 RESID 99 (M): HA 4.533 4.533 4.332 0.201 RESID 99 (M): CA 55.292 55.292 56.266 -0.974 RESID 99 (M): CB 33.777 33.777 33.340 0.437 RESID 99 (M): H 7.378 7.378 8.170 -0.792 RESID 100 (V): N 119.104 119.104 118.379 0.725 RESID 100 (V): HA 3.266 3.266 3.505 -0.239 RESID 100 (V): CA 66.047 66.047 65.119 0.928 RESID 100 (V): CB 31.325 31.325 31.016 0.309 RESID 100 (V): H 7.056 7.056 8.123 -1.067 RESID 101 (G): N 116.779 116.779 114.701 2.078 RESID 101 (G): CA 44.651 44.651 44.702 -0.051 RESID 101 (G): H 8.979 8.979 8.822 0.157 RESID 102 (Q): N 119.990 119.990 120.891 -0.901 RESID 102 (Q): HA 4.197 4.197 4.350 -0.153 RESID 102 (Q): C 174.994 174.994 175.404 -0.410 RESID 102 (Q): CA 56.663 56.663 55.434 1.229 RESID 102 (Q): CB 28.936 28.936 29.907 -0.971 RESID 102 (Q): H 8.103 8.103 8.084 0.019 RESID 103 (K): N 120.261 120.261 124.286 -4.025 RESID 103 (K): HA 5.266 5.266 5.041 0.225 RESID 103 (K): CA 54.642 54.642 55.786 -1.144 RESID 103 (K): CB 34.196 34.196 34.087 0.109 RESID 103 (K): H 8.310 8.310 8.451 -0.141 RESID 104 (M): N 119.868 119.868 121.007 -1.139 RESID 104 (M): HA 4.692 4.692 4.898 -0.206 RESID 104 (M): CA 54.276 54.276 53.050 1.226 RESID 104 (M): CB 36.831 36.831 35.998 0.833 RESID 104 (M): H 8.556 8.556 8.910 -0.354 RESID 105 (K): N 120.932 120.932 120.826 0.106 RESID 105 (K): HA 4.366 4.366 4.252 0.114 RESID 105 (K): CA 57.100 57.100 56.594 0.506 RESID 105 (K): CB 32.890 32.890 32.634 0.256 RESID 105 (K): H 8.257 8.257 8.344 -0.087 RESID 106 (Y): N 122.600 122.600 120.188 2.412 RESID 106 (Y): HA 4.418 4.418 4.510 -0.092 RESID 106 (Y): CA 56.726 56.726 58.714 -1.988 RESID 106 (Y): CB 38.561 38.561 38.357 0.204 RESID 106 (Y): H 8.378 8.378 8.299 0.079 RESID 107 (S): N 116.904 116.904 121.573 -4.669 RESID 107 (S): CA 56.717 56.717 57.702 -0.985 RESID 107 (S): CB 63.983 63.983 63.139 0.844 RESID 107 (S): H 8.044 8.044 8.531 -0.487 RESID 109 (V): HA 4.013 4.013 4.245 -0.232 RESID 109 (V): CA 64.307 64.307 60.003 4.304 RESID 109 (V): CB 32.000 32.000 34.379 -2.379 RESID 111 (R): HA 4.372 4.372 4.059 0.313 RESID 111 (R): CA 57.100 57.100 59.294 -2.194 RESID 111 (R): CB 28.110 28.110 29.759 -1.649 RESID 113 (C): HA 4.488 4.488 4.165 0.323 RESID 113 (C): CA 61.609 61.609 63.949 -2.340 RESID 113 (C): CB 26.800 26.800 27.168 -0.368 RESID 114 (E): N 125.287 125.287 121.246 4.041 RESID 114 (E): HA 3.439 3.439 3.160 0.279 RESID 114 (E): CA 58.669 58.669 59.312 -0.643 RESID 114 (E): CB 30.058 30.058 28.498 1.560 RESID 114 (E): H 7.720 7.720 7.561 0.159 RESID 115 (H): N 119.008 119.008 118.206 0.802 RESID 115 (H): HA 4.397 4.397 4.239 0.158 RESID 115 (H): CA 58.460 58.460 57.808 0.652 RESID 115 (H): CB 30.061 30.061 29.698 0.363 RESID 115 (H): H 8.051 8.051 7.379 0.672 RESID 116 (F): N 117.059 117.059 121.245 -4.186 RESID 116 (F): HA 4.348 4.348 4.173 0.175 RESID 116 (F): CA 61.077 61.077 60.685 0.391 RESID 116 (F): CB 39.598 39.598 39.136 0.462 RESID 116 (F): H 8.168 8.168 7.941 0.227 RESID 117 (V): N 107.857 107.857 115.488 -7.631 RESID 117 (V): HA 3.865 3.865 3.265 0.600 RESID 117 (V): CA 64.591 64.591 65.175 -0.584 RESID 117 (V): CB 30.573 30.573 30.991 -0.418 RESID 117 (V): H 7.080 7.080 8.229 -1.149 RESID 118 (T): N 117.382 117.382 113.367 4.015 RESID 118 (T): HA 4.046 4.046 3.986 0.060 RESID 118 (T): CA 66.745 66.745 66.094 0.651 RESID 118 (T): CB 68.185 68.185 68.274 -0.089 RESID 118 (T): H 8.465 8.465 8.350 0.115 RESID 119 (Q): N 121.900 121.900 120.760 1.140 RESID 119 (Q): HA 3.885 3.885 4.164 -0.279 RESID 119 (Q): CA 59.002 59.002 58.620 0.383 RESID 119 (Q): CB 27.611 27.611 28.434 -0.824 RESID 119 (Q): H 8.074 8.074 7.637 0.437 RESID 120 (L): N 117.899 117.899 118.067 -0.168 RESID 120 (L): HA 3.835 3.835 4.020 -0.185 RESID 120 (L): CA 57.427 57.427 57.329 0.098 RESID 120 (L): CB 42.234 42.234 41.223 1.011 RESID 120 (L): H 6.829 6.829 7.281 -0.452 RESID 121 (R): N 117.250 117.250 118.731 -1.481 RESID 121 (R): HA 3.920 3.920 4.132 -0.212 RESID 121 (R): CA 59.043 59.043 58.745 0.298 RESID 121 (R): CB 30.256 30.256 30.661 -0.405 RESID 121 (R): H 7.677 7.677 7.683 -0.006 RESID 122 (Y): N 111.508 111.508 119.687 -8.179 RESID 122 (Y): HA 4.640 4.640 4.131 0.509 RESID 122 (Y): CA 58.522 58.522 60.082 -1.560 RESID 122 (Y): CB 39.674 39.674 38.641 1.033 RESID 122 (Y): H 8.114 8.114 8.514 -0.400 RESID 123 (G): N 109.399 109.399 106.223 3.176 RESID 123 (G): CA 45.341 45.341 44.431 0.910 RESID 123 (G): H 8.032 8.032 7.617 0.415 RESID 124 (K): N 117.936 117.936 120.004 -2.068 RESID 124 (K): HA 4.352 4.352 4.109 0.243 RESID 124 (K): CA 55.200 55.200 55.986 -0.786 RESID 124 (K): CB 33.998 33.998 32.407 1.591 RESID 124 (K): H 7.402 7.402 7.077 0.325 N HA C CA CB H RESID 4 (P): ----- -0.189 ----- -0.188 -0.432 ----- RESID 5 (H): ----- -0.142 ----- -0.448 0.609 -1.627 RESID 6 (Q): ----- -0.244 ----- -0.162 -1.254 ----- RESID 7 (E): 0.434 -0.238 ----- 0.560 -1.641 -0.074 RESID 8 (P): ----- -0.112 ----- 0.246 -0.981 ----- RESID 9 (K): 2.800 0.017 ----- 0.206 -1.562 0.398 RESID 10 (P): ----- -0.421 ----- 0.157 0.049 ----- RESID 11 (G): -1.624 ----- ----- 0.031 ----- 0.173 RESID 12 (D): -2.947 -0.196 ----- 0.389 1.630 0.362 RESID 13 (L): -3.376 0.076 ----- -0.336 -0.415 -0.118 RESID 14 (I): -3.450 -0.209 ----- -1.911 -1.283 -0.129 RESID 15 (E): 2.618 -0.892 ----- -0.890 0.654 -0.286 RESID 16 (I): 2.856 -0.247 ----- 0.774 0.177 -0.012 RESID 17 (F): 0.424 -0.137 ----- 2.498 0.761 -0.313 RESID 18 (R): 3.074 0.492 ----- -1.248 -0.753 0.166 RESID 19 (L): -4.026 0.268 ----- -0.037 -2.069 -0.425 RESID 20 (G): 1.158 ----- ----- 0.002 ----- -0.159 RESID 21 (Y): -6.068 -0.064 ----- 0.013 -2.960 -0.364 RESID 22 (E): -5.361 0.627 ----- -1.241 2.034 -0.769 RESID 23 (H): 4.046 0.518 ----- -0.603 0.575 0.174 RESID 24 (W): 5.371 -0.002 ----- -0.523 -1.840 -2.117 RESID 25 (A): -1.146 -0.404 ----- -0.488 -0.444 0.183 RESID 26 (L): -0.805 -0.069 ----- 0.795 1.723 -0.208 RESID 27 (Y): -0.820 0.033 ----- 1.229 -1.371 0.518 RESID 28 (I): -1.862 0.040 ----- 0.526 -0.242 0.125 RESID 29 (G): ----- ----- ----- -0.397 ----- -0.243 RESID 30 (D): ----- 0.094 ----- 0.526 0.018 -2.026 RESID 31 (G): 22.472 ----- ----- 0.401 ----- 0.278 RESID 32 (Y): -0.984 -0.074 ----- 0.113 1.604 0.194 RESID 33 (V): -3.485 0.303 ----- -1.922 -0.882 -0.025 RESID 34 (I): -2.097 0.298 ----- 0.462 0.183 0.055 RESID 35 (H): 2.072 -0.162 ----- -0.225 2.280 -0.009 RESID 36 (L): 0.332 -0.356 ----- -0.545 -1.930 0.239 RESID 37 (A): -1.004 -0.671 ----- 0.646 -0.010 -0.701 RESID 38 (P): ----- -0.629 ----- -1.181 -0.317 ----- RESID 39 (P): ----- -0.045 ----- -0.663 -0.209 ----- RESID 40 (S): -4.014 -0.131 ----- -0.484 0.340 -0.524 RESID 41 (E): 2.191 -0.172 ----- 0.367 -1.180 0.830 RESID 42 (Y): -1.282 0.272 ----- -1.960 -0.568 -0.436 RESID 43 (P): ----- 0.218 ----- -0.017 -0.156 ----- RESID 44 (G): 4.170 ----- ----- 1.395 ----- 0.669 RESID 45 (A): 1.620 0.111 ----- 0.078 -0.253 -0.414 RESID 46 (G): 1.566 ----- ----- 0.652 ----- 0.706 RESID 48 (S): 0.908 0.371 ----- ----- ----- -0.346 RESID 49 (S): ----- -0.157 ----- -0.303 -1.247 ----- RESID 50 (V): 1.223 0.436 ----- -3.092 2.043 -0.891 RESID 51 (F): 0.673 0.224 ----- -1.992 -0.109 -0.124 RESID 52 (S): 4.139 0.077 -0.238 0.769 0.497 -0.120 RESID 53 (V): 1.245 0.090 ----- -0.542 0.050 0.569 RESID 54 (L): -2.069 -0.241 ----- 2.422 -2.124 0.316 RESID 55 (S): -0.626 0.064 ----- 0.287 0.496 -0.118 RESID 56 (N): ----- 0.208 ----- -0.128 -0.058 ----- RESID 57 (S): 3.035 -0.223 ----- 1.067 -1.764 -0.067 RESID 58 (A): 3.291 -0.600 ----- 1.287 0.406 -0.305 RESID 59 (E): 0.539 -0.095 ----- -0.158 0.048 -0.316 RESID 60 (V): -0.180 0.287 ----- 0.203 -0.062 -0.349 RESID 61 (K): 2.946 0.262 ----- 1.264 1.031 0.275 RESID 62 (R): 1.370 0.353 ----- -0.515 -0.604 0.235 RESID 63 (E): 1.406 0.220 ----- -0.050 3.018 -0.189 RESID 64 (R): 2.029 -0.047 ----- 0.031 -0.636 0.724 RESID 65 (L): -1.974 -0.246 ----- 0.376 -0.174 -0.050 RESID 66 (E): -3.418 0.098 ----- -0.396 0.555 0.650 RESID 67 (D): -0.142 0.080 ----- -0.006 -0.012 -1.368 RESID 68 (V): 1.718 -0.040 ----- -0.195 0.176 -0.564 RESID 69 (V): 3.558 -0.224 ----- 1.821 0.333 0.194 RESID 70 (G): -2.071 ----- ----- 1.119 ----- -0.870 RESID 71 (G): -0.105 ----- ----- 0.577 ----- 0.331 RESID 72 (C): -0.069 0.122 ----- 0.024 0.646 -0.003 RESID 73 (C): -2.513 -0.030 ----- -0.027 -0.841 0.064 RESID 74 (Y): 1.957 0.085 ----- -0.966 0.904 -0.170 RESID 75 (R): -2.412 -0.031 ----- -0.858 -0.903 -0.060 RESID 76 (V): 0.775 0.031 ----- 0.610 -0.458 -0.787 RESID 77 (N): 0.298 -0.028 ----- -0.860 -0.581 -0.241 RESID 78 (N): 0.471 0.467 ----- -0.908 0.149 -0.199 RESID 79 (S): 0.808 -0.152 ----- 1.584 0.171 -0.076 RESID 80 (L): -0.083 0.312 ----- -0.006 0.273 -0.077 RESID 81 (D): 1.142 0.776 ----- -0.519 -0.726 0.571 RESID 82 (H): ----- 0.002 ----- -0.075 -0.733 ----- RESID 83 (E): 0.848 0.124 ----- -0.038 1.405 -0.311 RESID 84 (Y): 0.794 -0.074 ----- -1.387 1.380 0.284 RESID 85 (Q): -0.486 0.268 ----- -0.976 0.930 -0.369 RESID 86 (P): ----- 0.071 ----- -1.354 -0.025 ----- RESID 87 (R): -3.003 -0.342 ----- 2.648 -0.742 0.069 RESID 88 (P): ----- -0.112 ----- 0.371 0.175 ----- RESID 89 (V): -1.067 -0.119 ----- 1.901 -0.426 0.229 RESID 90 (E): -1.379 -0.041 ----- 0.561 -0.127 0.513 RESID 91 (V): -0.041 0.109 ----- -1.208 0.425 -0.514 RESID 92 (I): 1.205 -0.611 ----- 1.301 0.716 0.647 RESID 93 (I): -4.949 -0.053 ----- -0.650 -0.457 0.190 RESID 94 (S): -1.269 0.065 ----- 0.223 ----- -0.660 RESID 95 (S): -0.057 0.158 ----- 0.597 -0.317 -0.080 RESID 96 (A): -0.390 -0.174 ----- -0.150 1.676 -0.100 RESID 97 (K): -1.711 -0.161 ----- 0.796 0.309 -0.016 RESID 98 (E): 0.274 0.031 ----- 0.124 0.052 -0.511 RESID 99 (M): -2.635 0.201 ----- -0.974 0.437 -0.792 RESID 100 (V): 0.725 -0.239 ----- 0.928 0.309 -1.067 RESID 101 (G): 2.078 ----- ----- -0.051 ----- 0.157 RESID 102 (Q): -0.901 -0.153 -0.410 1.229 -0.971 0.019 RESID 103 (K): -4.025 0.225 ----- -1.144 0.109 -0.141 RESID 104 (M): -1.139 -0.206 ----- 1.226 0.833 -0.354 RESID 105 (K): 0.106 0.114 ----- 0.506 0.256 -0.087 RESID 106 (Y): 2.412 -0.092 ----- -1.988 0.204 0.079 RESID 107 (S): -4.669 ----- ----- -0.985 0.844 -0.487 RESID 109 (V): ----- -0.232 ----- 4.304 -2.379 ----- RESID 111 (R): ----- 0.313 ----- -2.194 -1.649 ----- RESID 113 (C): ----- 0.323 ----- -2.340 -0.368 ----- RESID 114 (E): 4.041 0.279 ----- -0.643 1.560 0.159 RESID 115 (H): 0.802 0.158 ----- 0.652 0.363 0.672 RESID 116 (F): -4.186 0.175 ----- 0.391 0.462 0.227 RESID 117 (V): -7.631 0.600 ----- -0.584 -0.418 -1.149 RESID 118 (T): 4.015 0.060 ----- 0.651 -0.089 0.115 RESID 119 (Q): 1.140 -0.279 ----- 0.383 -0.824 0.437 RESID 120 (L): -0.168 -0.185 ----- 0.098 1.011 -0.452 RESID 121 (R): -1.481 -0.212 ----- 0.298 -0.405 -0.006 RESID 122 (Y): -8.179 0.509 ----- -1.560 1.033 -0.400 RESID 123 (G): 3.176 ----- ----- 0.910 ----- 0.415 RESID 124 (K): -2.068 0.243 ----- -0.786 1.591 0.325 DATA CS_STAT_INFO N RMS: 3.462 ppm Count: 100 Average Difference: 0.024 +/- 3.479 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 125 Average Difference: -0.049 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.335 ppm Count: 2 Average Difference: 0.324 +/- 0.122 ppm DATA CS_STAT_INFO CA RMS: 1.090 ppm Count: 117 Average Difference: -0.011 +/- 1.094 ppm DATA CS_STAT_INFO CB RMS: 1.037 ppm Count: 106 Average Difference: 0.027 +/- 1.042 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 103 Average Difference: 0.126 +/- 0.533 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (S): N 113.812 113.812 115.472 -1.660 RESID 3 (S): HA 4.697 4.697 4.696 0.001 RESID 3 (S): CA 58.996 58.996 57.557 1.439 RESID 3 (S): CB 63.800 63.800 63.719 0.081 RESID 3 (S): H 7.587 7.587 8.451 -0.864 RESID 4 (P): HA 4.413 4.413 4.514 -0.101 RESID 4 (P): CA 63.354 63.354 63.106 0.248 RESID 4 (P): CB 31.900 31.900 32.236 -0.336 RESID 5 (H): HA 4.557 4.557 4.626 -0.069 RESID 5 (H): CA 56.230 56.230 55.787 0.443 RESID 5 (H): CB 30.500 30.500 31.397 -0.897 RESID 5 (H): H 6.984 6.984 8.451 -1.467 RESID 6 (Q): HA 4.288 4.288 4.248 0.040 RESID 6 (Q): CA 55.174 55.174 56.061 -0.887 RESID 6 (Q): CB 30.042 30.042 29.375 0.667 RESID 7 (E): N 124.477 124.477 123.363 1.114 RESID 7 (E): HA 4.489 4.489 4.662 -0.173 RESID 7 (E): CA 54.111 54.111 52.888 1.223 RESID 7 (E): CB 29.912 29.912 32.011 -2.099 RESID 7 (E): H 8.353 8.353 8.431 -0.078 RESID 8 (P): HA 4.344 4.344 4.592 -0.248 RESID 8 (P): CA 62.398 62.398 62.420 -0.022 RESID 8 (P): CB 31.400 31.400 32.605 -1.205 RESID 9 (K): N 122.328 122.328 119.887 2.441 RESID 9 (K): HA 4.873 4.873 4.975 -0.102 RESID 9 (K): CA 53.151 53.151 52.293 0.858 RESID 9 (K): CB 32.139 32.139 33.361 -1.222 RESID 9 (K): H 9.336 9.336 9.020 0.316 RESID 10 (P): HA 3.923 3.923 4.272 -0.349 RESID 10 (P): CA 64.534 64.534 64.692 -0.158 RESID 10 (P): CB 31.629 31.629 31.499 0.130 RESID 11 (G): N 112.758 112.758 114.810 -2.052 RESID 11 (G): CA 45.182 45.182 44.915 0.267 RESID 11 (G): H 9.359 9.359 9.141 0.218 RESID 12 (D): N 120.500 120.500 122.010 -1.510 RESID 12 (D): HA 4.870 4.870 4.848 0.022 RESID 12 (D): CA 55.211 55.211 55.230 -0.019 RESID 12 (D): CB 42.946 42.946 41.367 1.579 RESID 12 (D): H 8.277 8.277 8.042 0.235 RESID 13 (L): N 119.594 119.594 123.580 -3.986 RESID 13 (L): HA 4.977 4.977 4.946 0.031 RESID 13 (L): CA 53.989 53.989 54.711 -0.722 RESID 13 (L): CB 41.198 41.198 42.588 -1.390 RESID 13 (L): H 9.103 9.103 9.360 -0.257 RESID 14 (I): N 121.352 121.352 124.160 -2.808 RESID 14 (I): HA 4.610 4.610 4.917 -0.307 RESID 14 (I): CA 58.178 58.178 58.338 -0.160 RESID 14 (I): CB 39.213 39.213 38.091 1.122 RESID 14 (I): H 9.221 9.221 9.295 -0.074 RESID 15 (E): N 129.555 129.555 127.766 1.789 RESID 15 (E): HA 3.218 3.218 4.579 -1.361 RESID 15 (E): CA 54.448 54.448 54.547 -0.099 RESID 15 (E): CB 31.783 31.783 32.718 -0.935 RESID 15 (E): H 8.625 8.625 9.249 -0.624 RESID 16 (I): N 125.258 125.258 125.052 0.206 RESID 16 (I): HA 4.109 4.109 4.480 -0.371 RESID 16 (I): CA 60.500 60.500 59.663 0.838 RESID 16 (I): CB 40.401 40.401 40.386 0.015 RESID 16 (I): H 8.557 8.557 8.700 -0.143 RESID 17 (F): N 127.058 127.058 126.689 0.369 RESID 17 (F): HA 4.502 4.502 4.616 -0.114 RESID 17 (F): CA 58.939 58.939 56.749 2.190 RESID 17 (F): CB 37.496 37.496 36.919 0.577 RESID 17 (F): H 8.500 8.500 8.875 -0.375 RESID 18 (R): N 124.569 124.569 121.745 2.824 RESID 18 (R): HA 4.650 4.650 4.078 0.572 RESID 18 (R): CA 54.596 54.596 55.844 -1.248 RESID 18 (R): CB 30.206 30.206 30.932 -0.726 RESID 18 (R): H 7.686 7.686 7.408 0.278 RESID 19 (L): N 121.049 121.049 125.938 -4.889 RESID 19 (L): HA 4.424 4.424 4.117 0.307 RESID 19 (L): CA 56.123 56.123 56.259 -0.136 RESID 19 (L): CB 40.296 40.296 42.321 -2.025 RESID 19 (L): H 8.103 8.103 8.436 -0.333 RESID 20 (G): N 115.623 115.623 114.195 1.428 RESID 20 (G): CA 45.736 45.736 44.955 0.781 RESID 20 (G): H 8.686 8.686 8.530 0.156 RESID 21 (Y): N 115.905 115.905 125.487 -9.582 RESID 21 (Y): HA 4.760 4.760 4.414 0.346 RESID 21 (Y): CA 56.507 56.507 58.145 -1.638 RESID 21 (Y): CB 38.631 38.631 38.986 -0.355 RESID 21 (Y): H 7.433 7.433 8.386 -0.953 RESID 22 (E): N 116.649 116.649 121.201 -4.552 RESID 22 (E): HA 5.160 5.160 4.258 0.902 RESID 22 (E): CA 56.255 56.255 56.831 -0.576 RESID 22 (E): CB 32.167 32.167 29.962 2.205 RESID 22 (E): H 8.139 8.139 8.508 -0.369 RESID 23 (H): N 122.171 122.171 117.867 4.304 RESID 23 (H): HA 5.588 5.588 4.706 0.882 RESID 23 (H): CA 54.161 54.161 54.846 -0.685 RESID 23 (H): CB 34.370 34.370 32.885 1.485 RESID 23 (H): H 8.943 8.943 8.404 0.539 RESID 24 (W): N 124.412 124.412 118.340 6.072 RESID 24 (W): HA 5.697 5.697 5.512 0.185 RESID 24 (W): CA 55.906 55.906 55.914 -0.008 RESID 24 (W): CB 33.156 33.156 34.797 -1.641 RESID 24 (W): H 6.764 6.764 8.045 -1.281 RESID 25 (A): N 121.149 121.149 119.891 1.258 RESID 25 (A): HA 4.861 4.861 5.021 -0.160 RESID 25 (A): CA 50.352 50.352 51.188 -0.836 RESID 25 (A): CB 22.953 22.953 23.261 -0.308 RESID 25 (A): H 9.336 9.336 9.040 0.296 RESID 26 (L): N 122.472 122.472 123.015 -0.543 RESID 26 (L): HA 5.260 5.260 5.226 0.034 RESID 26 (L): CA 53.641 53.641 52.930 0.711 RESID 26 (L): CB 45.421 45.421 43.485 1.936 RESID 26 (L): H 8.835 8.835 8.972 -0.137 RESID 27 (Y): N 128.215 128.215 129.238 -1.023 RESID 27 (Y): HA 4.752 4.752 4.740 0.012 RESID 27 (Y): CA 59.802 59.802 58.345 1.457 RESID 27 (Y): CB 38.670 38.670 39.805 -1.135 RESID 27 (Y): H 9.750 9.750 9.317 0.433 RESID 28 (I): N 119.796 119.796 122.392 -2.596 RESID 28 (I): HA 4.573 4.573 4.480 0.093 RESID 28 (I): CA 60.818 60.818 60.260 0.558 RESID 28 (I): CB 38.900 38.900 38.811 0.089 RESID 28 (I): H 8.196 8.196 7.944 0.252 RESID 29 (G): CA 44.000 44.000 44.338 -0.338 RESID 29 (G): H 6.584 6.584 6.615 -0.031 RESID 30 (D): HA 4.422 4.422 4.351 0.071 RESID 30 (D): CA 55.640 55.640 54.869 0.771 RESID 30 (D): CB 40.253 40.253 40.381 -0.128 RESID 30 (D): H 6.837 6.837 8.828 -1.991 RESID 31 (G): N 124.953 124.953 102.576 22.377 RESID 31 (G): CA 45.538 45.538 45.254 0.284 RESID 31 (G): H 8.120 8.120 7.898 0.222 RESID 32 (Y): N 120.196 120.196 120.493 -0.297 RESID 32 (Y): HA 4.930 4.930 5.058 -0.128 RESID 32 (Y): CA 58.788 58.788 58.350 0.438 RESID 32 (Y): CB 41.995 41.995 40.819 1.177 RESID 32 (Y): H 7.843 7.843 7.692 0.151 RESID 33 (V): N 109.892 109.892 114.531 -4.639 RESID 33 (V): HA 5.466 5.466 5.098 0.368 RESID 33 (V): CA 57.460 57.460 59.985 -2.525 RESID 33 (V): CB 35.157 35.157 35.823 -0.666 RESID 33 (V): H 9.242 9.242 9.309 -0.068 RESID 34 (I): N 119.424 119.424 122.099 -2.675 RESID 34 (I): HA 5.555 5.555 5.246 0.309 RESID 34 (I): CA 60.331 60.331 59.990 0.341 RESID 34 (I): CB 40.932 40.932 40.586 0.346 RESID 34 (I): H 9.084 9.084 9.001 0.083 RESID 35 (H): N 123.118 123.118 121.125 1.993 RESID 35 (H): HA 5.158 5.158 5.300 -0.142 RESID 35 (H): CA 54.218 54.218 54.497 -0.279 RESID 35 (H): CB 35.000 35.000 32.691 2.309 RESID 35 (H): H 9.110 9.110 9.183 -0.073 RESID 36 (L): N 123.704 123.704 124.355 -0.651 RESID 36 (L): HA 4.084 4.084 4.654 -0.570 RESID 36 (L): CA 53.682 53.682 54.172 -0.490 RESID 36 (L): CB 41.631 41.631 43.833 -2.202 RESID 36 (L): H 8.991 8.991 8.673 0.318 RESID 37 (A): N 129.765 129.765 129.776 -0.011 RESID 37 (A): HA 4.327 4.327 4.946 -0.619 RESID 37 (A): CA 49.698 49.698 48.988 0.710 RESID 37 (A): CB 19.428 19.428 20.374 -0.946 RESID 37 (A): H 8.050 8.050 9.024 -0.974 RESID 38 (P): HA 4.004 4.004 4.693 -0.689 RESID 38 (P): CA 60.800 60.800 61.184 -0.384 RESID 38 (P): CB 30.528 30.528 31.456 -0.928 RESID 39 (P): HA 4.374 4.374 4.519 -0.145 RESID 39 (P): CA 62.900 62.900 63.002 -0.102 RESID 39 (P): CB 32.000 32.000 32.244 -0.244 RESID 40 (S): N 114.906 114.906 115.395 -0.489 RESID 40 (S): HA 4.326 4.326 4.288 0.038 RESID 40 (S): CA 58.700 58.700 58.948 -0.248 RESID 40 (S): CB 64.004 64.004 63.673 0.331 RESID 40 (S): H 8.184 8.184 8.570 -0.386 RESID 41 (E): N 121.221 121.221 118.817 2.404 RESID 41 (E): HA 4.261 4.261 4.184 0.077 RESID 41 (E): CA 56.424 56.424 56.563 -0.139 RESID 41 (E): CB 30.514 30.514 31.273 -0.759 RESID 41 (E): H 8.401 8.401 7.317 1.084 RESID 42 (Y): N 121.900 121.900 115.860 6.040 RESID 42 (Y): HA 4.780 4.780 4.253 0.527 RESID 42 (Y): CA 55.700 55.700 58.910 -3.210 RESID 42 (Y): CB 38.400 38.400 35.791 2.609 RESID 42 (Y): H 8.117 8.117 8.464 -0.347 RESID 43 (P): HA 4.403 4.403 4.451 -0.048 RESID 43 (P): CA 63.480 63.480 62.891 0.589 RESID 43 (P): CB 31.800 31.800 32.062 -0.262 RESID 44 (G): N 109.030 109.030 109.923 -0.893 RESID 44 (G): CA 45.244 45.244 45.367 -0.123 RESID 44 (G): H 8.001 8.001 8.183 -0.182 RESID 45 (A): N 123.500 123.500 123.410 0.090 RESID 45 (A): HA 4.312 4.312 4.274 0.038 RESID 45 (A): CA 52.853 52.853 53.242 -0.389 RESID 45 (A): CB 19.322 19.322 19.356 -0.034 RESID 45 (A): H 8.082 8.082 7.410 0.672 RESID 46 (G): N 108.151 108.151 109.518 -1.367 RESID 46 (G): CA 45.460 45.460 44.617 0.843 RESID 46 (G): H 8.408 8.408 8.061 0.347 RESID 48 (S): N 116.904 116.904 116.381 0.523 RESID 48 (S): HA 4.700 4.700 4.572 0.128 RESID 48 (S): H 8.044 8.044 8.065 -0.021 RESID 49 (S): HA 4.456 4.456 5.054 -0.598 RESID 49 (S): CA 58.713 58.713 55.834 2.880 RESID 49 (S): CB 64.000 64.000 65.410 -1.411 RESID 50 (V): N 120.352 120.352 121.881 -1.529 RESID 50 (V): HA 4.033 4.033 4.218 -0.185 RESID 50 (V): CA 62.816 62.816 64.924 -2.108 RESID 50 (V): CB 32.416 32.416 31.777 0.639 RESID 50 (V): H 7.890 7.890 8.743 -0.853 RESID 51 (F): N 121.600 121.600 121.060 0.540 RESID 51 (F): HA 4.576 4.576 4.464 0.112 RESID 51 (F): CA 58.198 58.198 59.921 -1.723 RESID 51 (F): CB 39.470 39.470 39.439 0.031 RESID 51 (F): H 7.989 7.989 8.393 -0.404 RESID 52 (S): N 116.521 116.521 112.843 3.678 RESID 52 (S): HA 4.429 4.429 4.588 -0.159 RESID 52 (S): C 174.445 174.445 174.638 -0.193 RESID 52 (S): CA 58.365 58.365 58.508 -0.143 RESID 52 (S): CB 64.018 64.018 65.546 -1.528 RESID 52 (S): H 8.018 8.018 8.028 -0.010 RESID 53 (V): N 120.571 120.571 120.617 -0.046 RESID 53 (V): HA 4.103 4.103 4.308 -0.205 RESID 53 (V): CA 62.979 62.979 62.236 0.743 RESID 53 (V): CB 32.416 32.416 35.521 -3.105 RESID 53 (V): H 7.959 7.959 8.062 -0.103 RESID 54 (L): N 123.703 123.703 126.401 -2.698 RESID 54 (L): HA 4.366 4.366 4.865 -0.499 RESID 54 (L): CA 55.500 55.500 54.426 1.074 RESID 54 (L): CB 42.293 42.293 45.053 -2.760 RESID 54 (L): H 8.095 8.095 8.358 -0.263 RESID 55 (S): N 115.309 115.309 114.485 0.824 RESID 55 (S): HA 4.399 4.399 3.576 0.823 RESID 55 (S): CA 58.365 58.365 56.776 1.589 RESID 55 (S): CB 64.110 64.110 65.663 -1.553 RESID 55 (S): H 8.063 8.063 8.174 -0.111 RESID 56 (N): HA 4.918 4.918 4.387 0.531 RESID 56 (N): CA 53.151 53.151 53.446 -0.295 RESID 56 (N): CB 39.339 39.339 38.251 1.088 RESID 57 (S): N 115.102 115.102 116.001 -0.899 RESID 57 (S): HA 4.694 4.694 4.728 -0.034 RESID 57 (S): CA 58.307 58.307 58.638 -0.331 RESID 57 (S): CB 64.838 64.838 64.258 0.580 RESID 57 (S): H 8.065 8.065 8.482 -0.417 RESID 58 (A): N 125.610 125.610 124.775 0.835 RESID 58 (A): HA 4.494 4.494 4.833 -0.339 RESID 58 (A): CA 51.281 51.281 50.484 0.797 RESID 58 (A): CB 22.479 22.479 21.248 1.230 RESID 58 (A): H 8.548 8.548 8.529 0.019 RESID 59 (E): N 120.190 120.190 121.121 -0.931 RESID 59 (E): HA 5.033 5.033 5.073 -0.040 RESID 59 (E): CA 54.004 54.004 53.897 0.107 RESID 59 (E): CB 34.292 34.292 33.926 0.366 RESID 59 (E): H 8.116 8.116 8.412 -0.296 RESID 60 (V): N 125.380 125.380 126.707 -1.327 RESID 60 (V): HA 4.338 4.338 4.023 0.315 RESID 60 (V): CA 62.784 62.784 62.907 -0.123 RESID 60 (V): CB 30.756 30.756 31.540 -0.784 RESID 60 (V): H 8.531 8.531 8.907 -0.376 RESID 61 (K): N 129.548 129.548 125.924 3.624 RESID 61 (K): HA 4.900 4.900 4.650 0.250 RESID 61 (K): CA 55.584 55.584 54.272 1.312 RESID 61 (K): CB 38.034 38.034 37.249 0.785 RESID 61 (K): H 9.068 9.068 8.663 0.405 RESID 62 (R): N 123.653 123.653 122.249 1.404 RESID 62 (R): HA 5.702 5.702 5.336 0.366 RESID 62 (R): CA 54.386 54.386 54.883 -0.497 RESID 62 (R): CB 31.958 31.958 32.637 -0.679 RESID 62 (R): H 8.749 8.749 8.531 0.218 RESID 63 (E): N 125.033 125.033 123.351 1.682 RESID 63 (E): HA 4.998 4.998 4.778 0.220 RESID 63 (E): CA 54.878 54.878 54.887 -0.009 RESID 63 (E): CB 36.983 36.983 34.016 2.967 RESID 63 (E): H 8.973 8.973 9.242 -0.269 RESID 64 (R): N 121.855 121.855 119.692 2.163 RESID 64 (R): HA 3.900 3.900 3.958 -0.058 RESID 64 (R): CA 56.900 56.900 56.870 0.030 RESID 64 (R): CB 29.546 29.546 30.273 -0.727 RESID 64 (R): H 9.273 9.273 8.553 0.720 RESID 65 (L): N 124.611 124.611 126.200 -1.589 RESID 65 (L): HA 3.570 3.570 3.881 -0.311 RESID 65 (L): CA 59.010 59.010 58.786 0.224 RESID 65 (L): CB 41.723 41.723 42.045 -0.322 RESID 65 (L): H 8.823 8.823 8.813 0.010 RESID 66 (E): N 115.188 115.188 118.258 -3.070 RESID 66 (E): HA 3.835 3.835 3.710 0.125 RESID 66 (E): CA 59.654 59.654 59.509 0.145 RESID 66 (E): CB 29.160 29.160 28.559 0.601 RESID 66 (E): H 9.360 9.360 8.648 0.712 RESID 67 (D): N 118.590 118.590 118.828 -0.238 RESID 67 (D): HA 4.460 4.460 4.387 0.073 RESID 67 (D): CA 56.567 56.567 56.741 -0.174 RESID 67 (D): CB 40.670 40.670 40.730 -0.060 RESID 67 (D): H 6.806 6.806 8.016 -1.210 RESID 68 (V): N 119.985 119.985 119.850 0.135 RESID 68 (V): HA 3.616 3.616 3.687 -0.071 RESID 68 (V): CA 65.070 65.070 65.568 -0.498 RESID 68 (V): CB 32.167 32.167 31.759 0.408 RESID 68 (V): H 7.414 7.414 7.770 -0.356 RESID 69 (V): N 116.972 116.972 114.047 2.925 RESID 69 (V): HA 3.502 3.502 3.999 -0.497 RESID 69 (V): CA 65.337 65.337 61.594 3.743 RESID 69 (V): CB 32.036 32.036 30.771 1.264 RESID 69 (V): H 8.261 8.261 8.213 0.048 RESID 70 (G): N 107.311 107.311 108.980 -1.669 RESID 70 (G): CA 47.610 47.610 45.569 2.041 RESID 70 (G): H 7.395 7.395 7.142 0.253 RESID 71 (G): N 110.582 110.582 114.327 -3.745 RESID 71 (G): CA 45.176 45.176 45.270 -0.095 RESID 71 (G): H 8.831 8.831 8.694 0.137 RESID 72 (C): N 118.742 118.742 117.628 1.114 RESID 72 (C): HA 4.498 4.498 4.764 -0.266 RESID 72 (C): CA 60.154 60.154 58.278 1.877 RESID 72 (C): CB 29.295 29.295 30.753 -1.458 RESID 72 (C): H 7.613 7.613 7.769 -0.156 RESID 73 (C): N 120.205 120.205 122.428 -2.223 RESID 73 (C): HA 4.531 4.531 4.886 -0.355 RESID 73 (C): CA 59.792 59.792 59.532 0.260 RESID 73 (C): CB 28.046 28.046 28.904 -0.858 RESID 73 (C): H 9.007 9.007 8.966 0.041 RESID 74 (Y): N 119.008 119.008 118.675 0.333 RESID 74 (Y): HA 5.597 5.597 5.671 -0.074 RESID 74 (Y): CA 55.590 55.590 56.505 -0.915 RESID 74 (Y): CB 41.876 41.876 41.242 0.634 RESID 74 (Y): H 8.141 8.141 8.484 -0.343 RESID 75 (R): N 115.457 115.457 117.796 -2.339 RESID 75 (R): HA 4.639 4.639 4.613 0.026 RESID 75 (R): CA 53.995 53.995 54.890 -0.895 RESID 75 (R): CB 33.235 33.235 33.646 -0.411 RESID 75 (R): H 9.008 9.008 9.198 -0.190 RESID 76 (V): N 123.071 123.071 121.808 1.263 RESID 76 (V): HA 4.563 4.563 4.580 -0.017 RESID 76 (V): CA 62.968 62.968 61.942 1.026 RESID 76 (V): CB 31.965 31.965 32.107 -0.142 RESID 76 (V): H 8.511 8.511 9.274 -0.763 RESID 77 (N): N 126.125 126.125 126.417 -0.292 RESID 77 (N): HA 4.855 4.855 4.884 -0.029 RESID 77 (N): CA 52.072 52.072 52.982 -0.910 RESID 77 (N): CB 38.640 38.640 39.226 -0.586 RESID 77 (N): H 8.824 8.824 9.056 -0.232 RESID 78 (N): N 124.269 124.269 123.257 1.012 RESID 78 (N): HA 5.346 5.346 4.820 0.526 RESID 78 (N): CA 52.124 52.124 52.997 -0.873 RESID 78 (N): CB 36.948 36.948 36.611 0.337 RESID 78 (N): H 8.685 8.685 8.902 -0.217 RESID 79 (S): N 117.959 117.959 117.495 0.464 RESID 79 (S): HA 4.112 4.112 4.211 -0.099 RESID 79 (S): CA 62.669 62.669 61.125 1.544 RESID 79 (S): CB 63.727 63.727 63.256 0.471 RESID 79 (S): H 8.109 8.109 8.045 0.064 RESID 80 (L): N 121.272 121.272 120.781 0.491 RESID 80 (L): HA 4.470 4.470 4.156 0.314 RESID 80 (L): CA 55.542 55.542 55.941 -0.399 RESID 80 (L): CB 41.500 41.500 41.474 0.027 RESID 80 (L): H 7.947 7.947 8.140 -0.193 RESID 81 (D): N 121.692 121.692 120.394 1.298 RESID 81 (D): HA 5.090 5.090 4.444 0.646 RESID 81 (D): CA 56.604 56.604 56.768 -0.164 RESID 81 (D): CB 40.300 40.300 41.080 -0.780 RESID 81 (D): H 8.294 8.294 7.786 0.508 RESID 82 (H): HA 4.455 4.455 4.571 -0.116 RESID 82 (H): CA 57.900 57.900 57.402 0.498 RESID 82 (H): CB 29.766 29.766 30.278 -0.512 RESID 83 (E): N 118.940 118.940 118.005 0.935 RESID 83 (E): HA 4.153 4.153 4.116 0.037 RESID 83 (E): CA 56.870 56.870 57.119 -0.249 RESID 83 (E): CB 32.422 32.422 31.257 1.165 RESID 83 (E): H 7.476 7.476 7.688 -0.212 RESID 84 (Y): N 119.225 119.225 118.192 1.033 RESID 84 (Y): HA 4.766 4.766 4.750 0.016 RESID 84 (Y): CA 54.923 54.923 56.504 -1.581 RESID 84 (Y): CB 41.224 41.224 39.996 1.228 RESID 84 (Y): H 8.207 8.207 8.226 -0.019 RESID 85 (Q): N 119.667 119.667 121.890 -2.223 RESID 85 (Q): HA 4.798 4.798 4.528 0.270 RESID 85 (Q): CA 53.203 53.203 54.597 -1.394 RESID 85 (Q): CB 29.366 29.366 28.457 0.909 RESID 85 (Q): H 8.264 8.264 8.859 -0.595 RESID 86 (P): HA 4.422 4.422 4.574 -0.152 RESID 86 (P): CA 62.611 62.611 63.127 -0.516 RESID 86 (P): CB 31.850 31.850 32.208 -0.358 RESID 87 (R): N 121.150 121.150 123.643 -2.493 RESID 87 (R): HA 4.405 4.405 4.710 -0.305 RESID 87 (R): CA 55.600 55.600 53.272 2.328 RESID 87 (R): CB 29.301 29.301 29.742 -0.441 RESID 87 (R): H 8.254 8.254 8.467 -0.213 RESID 88 (P): HA 4.447 4.447 4.462 -0.015 RESID 88 (P): CA 62.979 62.979 62.806 0.173 RESID 88 (P): CB 32.270 32.270 32.150 0.120 RESID 89 (V): N 125.682 125.682 126.606 -0.924 RESID 89 (V): HA 3.501 3.501 3.632 -0.131 RESID 89 (V): CA 67.411 67.411 65.413 1.998 RESID 89 (V): CB 31.635 31.635 32.033 -0.398 RESID 89 (V): H 8.678 8.678 8.539 0.139 RESID 90 (E): N 117.092 117.092 118.734 -1.642 RESID 90 (E): HA 4.027 4.027 4.088 -0.061 RESID 90 (E): CA 60.015 60.015 59.412 0.603 RESID 90 (E): CB 28.633 28.633 28.804 -0.171 RESID 90 (E): H 9.318 9.318 8.911 0.407 RESID 91 (V): N 119.967 119.967 120.983 -1.016 RESID 91 (V): HA 3.864 3.864 3.822 0.042 RESID 91 (V): CA 65.000 65.000 65.649 -0.649 RESID 91 (V): CB 31.901 31.901 31.914 -0.013 RESID 91 (V): H 7.153 7.153 7.785 -0.632 RESID 92 (I): N 122.669 122.669 121.331 1.338 RESID 92 (I): HA 3.310 3.310 3.935 -0.625 RESID 92 (I): CA 66.711 66.711 65.375 1.336 RESID 92 (I): CB 38.563 38.563 38.010 0.553 RESID 92 (I): H 8.004 8.004 7.251 0.753 RESID 93 (I): N 115.049 115.049 119.723 -4.674 RESID 93 (I): HA 3.532 3.532 3.635 -0.103 RESID 93 (I): CA 65.085 65.085 65.740 -0.655 RESID 93 (I): CB 37.163 37.163 37.856 -0.693 RESID 93 (I): H 8.305 8.305 8.422 -0.117 RESID 94 (S): N 115.196 115.196 116.648 -1.452 RESID 94 (S): HA 4.101 4.101 4.153 -0.052 RESID 94 (S): CA 62.300 62.300 62.470 -0.170 RESID 94 (S): H 7.927 7.927 8.551 -0.624 RESID 95 (S): N 117.891 117.891 120.315 -2.424 RESID 95 (S): HA 4.209 4.209 4.185 0.024 RESID 95 (S): CA 62.100 62.100 62.357 -0.257 RESID 95 (S): CB 62.714 62.714 62.814 -0.100 RESID 95 (S): H 8.174 8.174 8.112 0.062 RESID 96 (A): N 123.830 123.830 124.309 -0.479 RESID 96 (A): HA 3.891 3.891 4.076 -0.185 RESID 96 (A): CA 55.276 55.276 55.326 -0.050 RESID 96 (A): CB 19.948 19.948 18.318 1.630 RESID 96 (A): H 8.110 8.110 8.023 0.087 RESID 97 (K): N 115.893 115.893 118.720 -2.827 RESID 97 (K): HA 3.808 3.808 4.017 -0.209 RESID 97 (K): CA 60.349 60.349 59.167 1.182 RESID 97 (K): CB 32.698 32.698 32.449 0.249 RESID 97 (K): H 8.218 8.218 8.251 -0.033 RESID 98 (E): N 117.006 117.006 118.188 -1.182 RESID 98 (E): HA 4.140 4.140 4.058 0.082 RESID 98 (E): CA 58.222 58.222 58.720 -0.498 RESID 98 (E): CB 29.776 29.776 29.816 -0.040 RESID 98 (E): H 7.474 7.474 8.299 -0.825 RESID 99 (M): N 114.572 114.572 117.361 -2.789 RESID 99 (M): HA 4.533 4.533 4.363 0.170 RESID 99 (M): CA 55.292 55.292 56.073 -0.781 RESID 99 (M): CB 33.777 33.777 33.432 0.345 RESID 99 (M): H 7.378 7.378 8.057 -0.679 RESID 100 (V): N 119.104 119.104 118.469 0.635 RESID 100 (V): HA 3.266 3.266 3.519 -0.253 RESID 100 (V): CA 66.047 66.047 64.873 1.174 RESID 100 (V): CB 31.325 31.325 31.327 -0.002 RESID 100 (V): H 7.056 7.056 8.028 -0.972 RESID 101 (G): N 116.779 116.779 114.369 2.410 RESID 101 (G): CA 44.651 44.651 44.721 -0.070 RESID 101 (G): H 8.979 8.979 8.682 0.297 RESID 102 (Q): N 119.990 119.990 119.950 0.040 RESID 102 (Q): HA 4.197 4.197 4.518 -0.321 RESID 102 (Q): C 174.994 174.994 174.865 0.129 RESID 102 (Q): CA 56.663 56.663 55.597 1.066 RESID 102 (Q): CB 28.936 28.936 30.339 -1.403 RESID 102 (Q): H 8.103 8.103 8.084 0.019 RESID 103 (K): N 120.261 120.261 119.791 0.470 RESID 103 (K): HA 5.266 5.266 5.218 0.048 RESID 103 (K): CA 54.642 54.642 54.853 -0.211 RESID 103 (K): CB 34.196 34.196 35.778 -1.582 RESID 103 (K): H 8.310 8.310 8.313 -0.003 RESID 104 (M): N 119.868 119.868 121.025 -1.157 RESID 104 (M): HA 4.692 4.692 4.751 -0.059 RESID 104 (M): CA 54.276 54.276 54.651 -0.375 RESID 104 (M): CB 36.831 36.831 36.773 0.058 RESID 104 (M): H 8.556 8.556 9.014 -0.458 RESID 105 (K): N 120.932 120.932 122.676 -1.744 RESID 105 (K): HA 4.366 4.366 4.347 0.019 RESID 105 (K): CA 57.100 57.100 56.321 0.779 RESID 105 (K): CB 32.890 32.890 33.382 -0.492 RESID 105 (K): H 8.257 8.257 8.529 -0.272 RESID 106 (Y): N 122.600 122.600 117.605 4.995 RESID 106 (Y): HA 4.418 4.418 4.827 -0.409 RESID 106 (Y): CA 56.726 56.726 56.588 0.138 RESID 106 (Y): CB 38.561 38.561 39.976 -1.415 RESID 106 (Y): H 8.378 8.378 8.130 0.248 RESID 107 (S): N 116.904 116.904 115.373 1.531 RESID 107 (S): CA 56.717 56.717 60.227 -3.510 RESID 107 (S): CB 63.983 63.983 62.538 1.445 RESID 107 (S): H 8.044 8.044 8.988 -0.944 RESID 109 (V): HA 4.013 4.013 4.406 -0.393 RESID 109 (V): CA 64.307 64.307 60.661 3.646 RESID 109 (V): CB 32.000 32.000 34.461 -2.461 RESID 111 (R): HA 4.372 4.372 4.351 0.021 RESID 111 (R): CA 57.100 57.100 55.152 1.948 RESID 111 (R): CB 28.110 28.110 28.213 -0.103 RESID 113 (C): HA 4.488 4.488 4.281 0.207 RESID 113 (C): CA 61.609 61.609 62.345 -0.736 RESID 113 (C): CB 26.800 26.800 27.681 -0.881 RESID 114 (E): N 125.287 125.287 121.328 3.959 RESID 114 (E): HA 3.439 3.439 3.149 0.290 RESID 114 (E): CA 58.669 58.669 59.077 -0.408 RESID 114 (E): CB 30.058 30.058 28.265 1.794 RESID 114 (E): H 7.720 7.720 7.527 0.193 RESID 115 (H): N 119.008 119.008 117.354 1.654 RESID 115 (H): HA 4.397 4.397 4.329 0.068 RESID 115 (H): CA 58.460 58.460 57.907 0.553 RESID 115 (H): CB 30.061 30.061 29.309 0.752 RESID 115 (H): H 8.051 8.051 7.876 0.175 RESID 116 (F): N 117.059 117.059 121.870 -4.811 RESID 116 (F): HA 4.348 4.348 4.186 0.162 RESID 116 (F): CA 61.077 61.077 60.896 0.181 RESID 116 (F): CB 39.598 39.598 38.898 0.701 RESID 116 (F): H 8.168 8.168 8.059 0.109 RESID 117 (V): N 107.857 107.857 114.975 -7.118 RESID 117 (V): HA 3.865 3.865 3.061 0.804 RESID 117 (V): CA 64.591 64.591 65.373 -0.782 RESID 117 (V): CB 30.573 30.573 31.638 -1.065 RESID 117 (V): H 7.080 7.080 7.965 -0.885 RESID 118 (T): N 117.382 117.382 112.920 4.462 RESID 118 (T): HA 4.046 4.046 3.903 0.143 RESID 118 (T): CA 66.745 66.745 65.533 1.212 RESID 118 (T): CB 68.185 68.185 68.833 -0.648 RESID 118 (T): H 8.465 8.465 7.978 0.487 RESID 119 (Q): N 121.900 121.900 121.511 0.389 RESID 119 (Q): HA 3.885 3.885 4.158 -0.273 RESID 119 (Q): CA 59.002 59.002 58.563 0.439 RESID 119 (Q): CB 27.611 27.611 28.383 -0.772 RESID 119 (Q): H 8.074 8.074 7.586 0.488 RESID 120 (L): N 117.899 117.899 118.655 -0.756 RESID 120 (L): HA 3.835 3.835 3.920 -0.085 RESID 120 (L): CA 57.427 57.427 57.846 -0.419 RESID 120 (L): CB 42.234 42.234 41.232 1.002 RESID 120 (L): H 6.829 6.829 7.508 -0.679 RESID 121 (R): N 117.250 117.250 118.474 -1.224 RESID 121 (R): HA 3.920 3.920 4.143 -0.223 RESID 121 (R): CA 59.043 59.043 58.669 0.374 RESID 121 (R): CB 30.256 30.256 30.811 -0.555 RESID 121 (R): H 7.677 7.677 7.746 -0.069 RESID 122 (Y): N 111.508 111.508 121.036 -9.528 RESID 122 (Y): HA 4.640 4.640 4.188 0.452 RESID 122 (Y): CA 58.522 58.522 60.089 -1.567 RESID 122 (Y): CB 39.674 39.674 38.482 1.192 RESID 122 (Y): H 8.114 8.114 8.638 -0.524 RESID 123 (G): N 109.399 109.399 105.179 4.220 RESID 123 (G): CA 45.341 45.341 45.084 0.257 RESID 123 (G): H 8.032 8.032 7.770 0.262 RESID 124 (K): N 117.936 117.936 119.605 -1.669 RESID 124 (K): HA 4.352 4.352 4.702 -0.350 RESID 124 (K): CA 55.200 55.200 54.439 0.761 RESID 124 (K): CB 33.998 33.998 35.023 -1.025 RESID 124 (K): H 7.402 7.402 7.563 -0.161 N HA C CA CB H RESID 4 (P): ----- -0.101 ----- 0.248 -0.336 ----- RESID 5 (H): ----- -0.069 ----- 0.443 -0.897 -1.467 RESID 6 (Q): ----- 0.040 ----- -0.887 0.667 ----- RESID 7 (E): 1.114 -0.173 ----- 1.223 -2.099 -0.078 RESID 8 (P): ----- -0.248 ----- -0.022 -1.205 ----- RESID 9 (K): 2.441 -0.102 ----- 0.858 -1.222 0.316 RESID 10 (P): ----- -0.349 ----- -0.158 0.130 ----- RESID 11 (G): -2.052 ----- ----- 0.267 ----- 0.218 RESID 12 (D): -1.510 0.022 ----- -0.019 1.579 0.235 RESID 13 (L): -3.986 0.031 ----- -0.722 -1.390 -0.257 RESID 14 (I): -2.808 -0.307 ----- -0.160 1.122 -0.074 RESID 15 (E): 1.789 -1.361 ----- -0.099 -0.935 -0.624 RESID 16 (I): 0.206 -0.371 ----- 0.838 0.015 -0.143 RESID 17 (F): 0.369 -0.114 ----- 2.190 0.577 -0.375 RESID 18 (R): 2.824 0.572 ----- -1.248 -0.726 0.278 RESID 19 (L): -4.889 0.307 ----- -0.136 -2.025 -0.333 RESID 20 (G): 1.428 ----- ----- 0.781 ----- 0.156 RESID 21 (Y): -9.582 0.346 ----- -1.638 -0.355 -0.953 RESID 22 (E): -4.552 0.902 ----- -0.576 2.205 -0.369 RESID 23 (H): 4.304 0.882 ----- -0.685 1.485 0.539 RESID 24 (W): 6.072 0.185 ----- -0.008 -1.641 -1.281 RESID 25 (A): 1.258 -0.160 ----- -0.836 -0.308 0.296 RESID 26 (L): -0.543 0.034 ----- 0.711 1.936 -0.137 RESID 27 (Y): -1.023 0.012 ----- 1.457 -1.135 0.433 RESID 28 (I): -2.596 0.093 ----- 0.558 0.089 0.252 RESID 29 (G): ----- ----- ----- -0.338 ----- -0.031 RESID 30 (D): ----- 0.071 ----- 0.771 -0.128 -1.991 RESID 31 (G): 22.377 ----- ----- 0.284 ----- 0.222 RESID 32 (Y): -0.297 -0.128 ----- 0.438 1.177 0.151 RESID 33 (V): -4.639 0.368 ----- -2.525 -0.666 -0.068 RESID 34 (I): -2.675 0.309 ----- 0.341 0.346 0.083 RESID 35 (H): 1.993 -0.142 ----- -0.279 2.309 -0.073 RESID 36 (L): -0.651 -0.570 ----- -0.490 -2.202 0.318 RESID 37 (A): -0.011 -0.619 ----- 0.710 -0.946 -0.974 RESID 38 (P): ----- -0.689 ----- -0.384 -0.928 ----- RESID 39 (P): ----- -0.145 ----- -0.102 -0.244 ----- RESID 40 (S): -0.489 0.038 ----- -0.248 0.331 -0.386 RESID 41 (E): 2.404 0.077 ----- -0.139 -0.759 1.084 RESID 42 (Y): 6.040 0.527 ----- -3.210 2.609 -0.347 RESID 43 (P): ----- -0.048 ----- 0.589 -0.262 ----- RESID 44 (G): -0.893 ----- ----- -0.123 ----- -0.182 RESID 45 (A): 0.090 0.038 ----- -0.389 -0.034 0.672 RESID 46 (G): -1.367 ----- ----- 0.843 ----- 0.347 RESID 48 (S): 0.523 0.128 ----- ----- ----- -0.021 RESID 49 (S): ----- -0.598 ----- 2.880 -1.411 ----- RESID 50 (V): -1.529 -0.185 ----- -2.108 0.639 -0.853 RESID 51 (F): 0.540 0.112 ----- -1.723 0.031 -0.404 RESID 52 (S): 3.678 -0.159 -0.193 -0.143 -1.528 -0.010 RESID 53 (V): -0.046 -0.205 ----- 0.743 -3.105 -0.103 RESID 54 (L): -2.698 -0.499 ----- 1.074 -2.760 -0.263 RESID 55 (S): 0.824 0.823 ----- 1.589 -1.553 -0.111 RESID 56 (N): ----- 0.531 ----- -0.295 1.088 ----- RESID 57 (S): -0.899 -0.034 ----- -0.331 0.580 -0.417 RESID 58 (A): 0.835 -0.339 ----- 0.797 1.230 0.019 RESID 59 (E): -0.931 -0.040 ----- 0.107 0.366 -0.296 RESID 60 (V): -1.327 0.315 ----- -0.123 -0.784 -0.376 RESID 61 (K): 3.624 0.250 ----- 1.312 0.785 0.405 RESID 62 (R): 1.404 0.366 ----- -0.497 -0.679 0.218 RESID 63 (E): 1.682 0.220 ----- -0.009 2.967 -0.269 RESID 64 (R): 2.163 -0.058 ----- 0.030 -0.727 0.720 RESID 65 (L): -1.589 -0.311 ----- 0.224 -0.322 0.010 RESID 66 (E): -3.070 0.125 ----- 0.145 0.601 0.712 RESID 67 (D): -0.238 0.073 ----- -0.174 -0.060 -1.210 RESID 68 (V): 0.135 -0.071 ----- -0.498 0.408 -0.356 RESID 69 (V): 2.925 -0.497 ----- 3.743 1.264 0.048 RESID 70 (G): -1.669 ----- ----- 2.041 ----- 0.253 RESID 71 (G): -3.745 ----- ----- -0.095 ----- 0.137 RESID 72 (C): 1.114 -0.266 ----- 1.877 -1.458 -0.156 RESID 73 (C): -2.223 -0.355 ----- 0.260 -0.858 0.041 RESID 74 (Y): 0.333 -0.074 ----- -0.915 0.634 -0.343 RESID 75 (R): -2.339 0.026 ----- -0.895 -0.411 -0.190 RESID 76 (V): 1.263 -0.017 ----- 1.026 -0.142 -0.763 RESID 77 (N): -0.292 -0.029 ----- -0.910 -0.586 -0.232 RESID 78 (N): 1.012 0.526 ----- -0.873 0.337 -0.217 RESID 79 (S): 0.464 -0.099 ----- 1.544 0.471 0.064 RESID 80 (L): 0.491 0.314 ----- -0.399 0.027 -0.193 RESID 81 (D): 1.298 0.646 ----- -0.164 -0.780 0.508 RESID 82 (H): ----- -0.116 ----- 0.498 -0.512 ----- RESID 83 (E): 0.935 0.037 ----- -0.249 1.165 -0.212 RESID 84 (Y): 1.033 0.016 ----- -1.581 1.228 -0.019 RESID 85 (Q): -2.223 0.270 ----- -1.394 0.909 -0.595 RESID 86 (P): ----- -0.152 ----- -0.516 -0.358 ----- RESID 87 (R): -2.493 -0.305 ----- 2.328 -0.441 -0.213 RESID 88 (P): ----- -0.015 ----- 0.173 0.120 ----- RESID 89 (V): -0.924 -0.131 ----- 1.998 -0.398 0.139 RESID 90 (E): -1.642 -0.061 ----- 0.603 -0.171 0.407 RESID 91 (V): -1.016 0.042 ----- -0.649 -0.013 -0.632 RESID 92 (I): 1.338 -0.625 ----- 1.336 0.553 0.753 RESID 93 (I): -4.674 -0.103 ----- -0.655 -0.693 -0.117 RESID 94 (S): -1.452 -0.052 ----- -0.170 ----- -0.624 RESID 95 (S): -2.424 0.024 ----- -0.257 -0.100 0.062 RESID 96 (A): -0.479 -0.185 ----- -0.050 1.630 0.087 RESID 97 (K): -2.827 -0.209 ----- 1.182 0.249 -0.033 RESID 98 (E): -1.182 0.082 ----- -0.498 -0.040 -0.825 RESID 99 (M): -2.789 0.170 ----- -0.781 0.345 -0.679 RESID 100 (V): 0.635 -0.253 ----- 1.174 -0.002 -0.972 RESID 101 (G): 2.410 ----- ----- -0.070 ----- 0.297 RESID 102 (Q): 0.040 -0.321 0.129 1.066 -1.403 0.019 RESID 103 (K): 0.470 0.048 ----- -0.211 -1.582 -0.003 RESID 104 (M): -1.157 -0.059 ----- -0.375 0.058 -0.458 RESID 105 (K): -1.744 0.019 ----- 0.779 -0.492 -0.272 RESID 106 (Y): 4.995 -0.409 ----- 0.138 -1.415 0.248 RESID 107 (S): 1.531 ----- ----- -3.510 1.445 -0.944 RESID 109 (V): ----- -0.393 ----- 3.646 -2.461 ----- RESID 111 (R): ----- 0.021 ----- 1.948 -0.103 ----- RESID 113 (C): ----- 0.207 ----- -0.736 -0.881 ----- RESID 114 (E): 3.959 0.290 ----- -0.408 1.794 0.193 RESID 115 (H): 1.654 0.068 ----- 0.553 0.752 0.175 RESID 116 (F): -4.811 0.162 ----- 0.181 0.701 0.109 RESID 117 (V): -7.118 0.804 ----- -0.782 -1.065 -0.885 RESID 118 (T): 4.462 0.143 ----- 1.212 -0.648 0.487 RESID 119 (Q): 0.389 -0.273 ----- 0.439 -0.772 0.488 RESID 120 (L): -0.756 -0.085 ----- -0.419 1.002 -0.679 RESID 121 (R): -1.224 -0.223 ----- 0.374 -0.555 -0.069 RESID 122 (Y): -9.528 0.452 ----- -1.567 1.192 -0.524 RESID 123 (G): 4.220 ----- ----- 0.257 ----- 0.262 RESID 124 (K): -1.669 -0.350 ----- 0.761 -1.025 -0.161 DATA CS_STAT_INFO N RMS: 3.563 ppm Count: 100 Average Difference: 0.139 +/- 3.579 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 125 Average Difference: -0.034 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.164 ppm Count: 2 Average Difference: 0.032 +/- 0.228 ppm DATA CS_STAT_INFO CA RMS: 1.139 ppm Count: 117 Average Difference: -0.125 +/- 1.137 ppm DATA CS_STAT_INFO CB RMS: 1.134 ppm Count: 106 Average Difference: 0.109 +/- 1.134 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 103 Average Difference: 0.138 +/- 0.501 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (S): N 113.812 113.812 116.618 -2.806 RESID 3 (S): HA 4.697 4.697 4.895 -0.198 RESID 3 (S): CA 58.996 58.996 57.250 1.746 RESID 3 (S): CB 63.800 63.800 63.297 0.503 RESID 3 (S): H 7.587 7.587 8.678 -1.091 RESID 4 (P): HA 4.413 4.413 4.666 -0.253 RESID 4 (P): CA 63.354 63.354 63.165 0.189 RESID 4 (P): CB 31.900 31.900 32.713 -0.813 RESID 5 (H): HA 4.557 4.557 4.710 -0.153 RESID 5 (H): CA 56.230 56.230 55.502 0.728 RESID 5 (H): CB 30.500 30.500 31.722 -1.222 RESID 5 (H): H 6.984 6.984 8.243 -1.259 RESID 6 (Q): HA 4.288 4.288 4.355 -0.067 RESID 6 (Q): CA 55.174 55.174 56.158 -0.984 RESID 6 (Q): CB 30.042 30.042 29.288 0.754 RESID 7 (E): N 124.477 124.477 122.307 2.170 RESID 7 (E): HA 4.489 4.489 4.678 -0.189 RESID 7 (E): CA 54.111 54.111 53.210 0.901 RESID 7 (E): CB 29.912 29.912 31.050 -1.138 RESID 7 (E): H 8.353 8.353 8.392 -0.039 RESID 8 (P): HA 4.344 4.344 4.469 -0.125 RESID 8 (P): CA 62.398 62.398 62.520 -0.122 RESID 8 (P): CB 31.400 31.400 32.232 -0.832 RESID 9 (K): N 122.328 122.328 120.653 1.675 RESID 9 (K): HA 4.873 4.873 4.910 -0.037 RESID 9 (K): CA 53.151 53.151 52.745 0.406 RESID 9 (K): CB 32.139 32.139 33.633 -1.494 RESID 9 (K): H 9.336 9.336 9.286 0.050 RESID 10 (P): HA 3.923 3.923 4.171 -0.248 RESID 10 (P): CA 64.534 64.534 64.482 0.052 RESID 10 (P): CB 31.629 31.629 31.451 0.178 RESID 11 (G): N 112.758 112.758 114.109 -1.351 RESID 11 (G): CA 45.182 45.182 45.286 -0.104 RESID 11 (G): H 9.359 9.359 8.952 0.407 RESID 12 (D): N 120.500 120.500 120.595 -0.095 RESID 12 (D): HA 4.870 4.870 4.973 -0.103 RESID 12 (D): CA 55.211 55.211 53.254 1.957 RESID 12 (D): CB 42.946 42.946 41.612 1.334 RESID 12 (D): H 8.277 8.277 7.901 0.376 RESID 13 (L): N 119.594 119.594 120.181 -0.587 RESID 13 (L): HA 4.977 4.977 5.068 -0.091 RESID 13 (L): CA 53.989 53.989 53.921 0.068 RESID 13 (L): CB 41.198 41.198 41.462 -0.265 RESID 13 (L): H 9.103 9.103 8.873 0.230 RESID 14 (I): N 121.352 121.352 125.540 -4.188 RESID 14 (I): HA 4.610 4.610 4.586 0.024 RESID 14 (I): CA 58.178 58.178 60.611 -2.433 RESID 14 (I): CB 39.213 39.213 39.209 0.005 RESID 14 (I): H 9.221 9.221 9.216 0.005 RESID 15 (E): N 129.555 129.555 128.192 1.363 RESID 15 (E): HA 3.218 3.218 4.392 -1.174 RESID 15 (E): CA 54.448 54.448 55.679 -1.231 RESID 15 (E): CB 31.783 31.783 29.948 1.835 RESID 15 (E): H 8.625 8.625 8.979 -0.354 RESID 16 (I): N 125.258 125.258 124.603 0.655 RESID 16 (I): HA 4.109 4.109 4.739 -0.630 RESID 16 (I): CA 60.500 60.500 60.534 -0.034 RESID 16 (I): CB 40.401 40.401 40.174 0.227 RESID 16 (I): H 8.557 8.557 9.017 -0.460 RESID 17 (F): N 127.058 127.058 127.809 -0.751 RESID 17 (F): HA 4.502 4.502 5.135 -0.633 RESID 17 (F): CA 58.939 58.939 56.971 1.968 RESID 17 (F): CB 37.496 37.496 39.235 -1.739 RESID 17 (F): H 8.500 8.500 9.401 -0.901 RESID 18 (R): N 124.569 124.569 121.857 2.712 RESID 18 (R): HA 4.650 4.650 4.622 0.028 RESID 18 (R): CA 54.596 54.596 54.564 0.032 RESID 18 (R): CB 30.206 30.206 31.903 -1.697 RESID 18 (R): H 7.686 7.686 8.890 -1.204 RESID 19 (L): N 121.049 121.049 122.293 -1.244 RESID 19 (L): HA 4.424 4.424 4.178 0.246 RESID 19 (L): CA 56.123 56.123 55.991 0.132 RESID 19 (L): CB 40.296 40.296 39.402 0.894 RESID 19 (L): H 8.103 8.103 8.863 -0.760 RESID 20 (G): N 115.623 115.623 113.550 2.073 RESID 20 (G): CA 45.736 45.736 44.932 0.804 RESID 20 (G): H 8.686 8.686 8.793 -0.107 RESID 21 (Y): N 115.905 115.905 120.044 -4.139 RESID 21 (Y): HA 4.760 4.760 4.703 0.057 RESID 21 (Y): CA 56.507 56.507 57.047 -0.540 RESID 21 (Y): CB 38.631 38.631 41.468 -2.837 RESID 21 (Y): H 7.433 7.433 7.594 -0.161 RESID 22 (E): N 116.649 116.649 122.797 -6.148 RESID 22 (E): HA 5.160 5.160 5.057 0.103 RESID 22 (E): CA 56.255 56.255 54.930 1.325 RESID 22 (E): CB 32.167 32.167 31.042 1.125 RESID 22 (E): H 8.139 8.139 8.669 -0.530 RESID 23 (H): N 122.171 122.171 121.739 0.432 RESID 23 (H): HA 5.588 5.588 4.638 0.950 RESID 23 (H): CA 54.161 54.161 54.936 -0.775 RESID 23 (H): CB 34.370 34.370 32.687 1.683 RESID 23 (H): H 8.943 8.943 9.145 -0.202 RESID 24 (W): N 124.412 124.412 123.399 1.013 RESID 24 (W): HA 5.697 5.697 5.416 0.281 RESID 24 (W): CA 55.906 55.906 55.530 0.376 RESID 24 (W): CB 33.156 33.156 31.654 1.502 RESID 24 (W): H 6.764 6.764 8.431 -1.667 RESID 25 (A): N 121.149 121.149 123.621 -2.472 RESID 25 (A): HA 4.861 4.861 5.036 -0.175 RESID 25 (A): CA 50.352 50.352 50.448 -0.096 RESID 25 (A): CB 22.953 22.953 23.404 -0.451 RESID 25 (A): H 9.336 9.336 9.358 -0.022 RESID 26 (L): N 122.472 122.472 123.183 -0.711 RESID 26 (L): HA 5.260 5.260 5.253 0.007 RESID 26 (L): CA 53.641 53.641 52.885 0.756 RESID 26 (L): CB 45.421 45.421 43.303 2.118 RESID 26 (L): H 8.835 8.835 8.978 -0.143 RESID 27 (Y): N 128.215 128.215 129.128 -0.913 RESID 27 (Y): HA 4.752 4.752 4.777 -0.025 RESID 27 (Y): CA 59.802 59.802 58.131 1.671 RESID 27 (Y): CB 38.670 38.670 40.188 -1.518 RESID 27 (Y): H 9.750 9.750 8.967 0.783 RESID 28 (I): N 119.796 119.796 122.053 -2.257 RESID 28 (I): HA 4.573 4.573 4.400 0.173 RESID 28 (I): CA 60.818 60.818 59.785 1.033 RESID 28 (I): CB 38.900 38.900 38.425 0.475 RESID 28 (I): H 8.196 8.196 8.123 0.073 RESID 29 (G): CA 44.000 44.000 45.540 -1.540 RESID 29 (G): H 6.584 6.584 7.436 -0.852 RESID 30 (D): HA 4.422 4.422 4.651 -0.229 RESID 30 (D): CA 55.640 55.640 53.682 1.958 RESID 30 (D): CB 40.253 40.253 40.551 -0.298 RESID 30 (D): H 6.837 6.837 8.120 -1.283 RESID 31 (G): N 124.953 124.953 106.308 18.645 RESID 31 (G): CA 45.538 45.538 45.588 -0.050 RESID 31 (G): H 8.120 8.120 7.417 0.703 RESID 32 (Y): N 120.196 120.196 120.494 -0.298 RESID 32 (Y): HA 4.930 4.930 4.985 -0.055 RESID 32 (Y): CA 58.788 58.788 58.084 0.704 RESID 32 (Y): CB 41.995 41.995 40.626 1.369 RESID 32 (Y): H 7.843 7.843 7.556 0.287 RESID 33 (V): N 109.892 109.892 113.660 -3.768 RESID 33 (V): HA 5.466 5.466 5.240 0.226 RESID 33 (V): CA 57.460 57.460 59.552 -2.092 RESID 33 (V): CB 35.157 35.157 35.648 -0.491 RESID 33 (V): H 9.242 9.242 9.324 -0.082 RESID 34 (I): N 119.424 119.424 122.128 -2.704 RESID 34 (I): HA 5.555 5.555 5.401 0.154 RESID 34 (I): CA 60.331 60.331 59.886 0.445 RESID 34 (I): CB 40.932 40.932 40.694 0.238 RESID 34 (I): H 9.084 9.084 9.041 0.043 RESID 35 (H): N 123.118 123.118 120.822 2.296 RESID 35 (H): HA 5.158 5.158 5.306 -0.148 RESID 35 (H): CA 54.218 54.218 54.983 -0.764 RESID 35 (H): CB 35.000 35.000 32.322 2.678 RESID 35 (H): H 9.110 9.110 9.092 0.018 RESID 36 (L): N 123.704 123.704 121.617 2.087 RESID 36 (L): HA 4.084 4.084 4.771 -0.686 RESID 36 (L): CA 53.682 53.682 53.803 -0.121 RESID 36 (L): CB 41.631 41.631 44.730 -3.099 RESID 36 (L): H 8.991 8.991 8.841 0.150 RESID 37 (A): N 129.765 129.765 127.596 2.169 RESID 37 (A): HA 4.327 4.327 5.003 -0.676 RESID 37 (A): CA 49.698 49.698 48.977 0.721 RESID 37 (A): CB 19.428 19.428 20.108 -0.680 RESID 37 (A): H 8.050 8.050 8.734 -0.684 RESID 38 (P): HA 4.004 4.004 4.339 -0.335 RESID 38 (P): CA 60.800 60.800 60.760 0.040 RESID 38 (P): CB 30.528 30.528 31.404 -0.876 RESID 39 (P): HA 4.374 4.374 4.501 -0.127 RESID 39 (P): CA 62.900 62.900 63.006 -0.106 RESID 39 (P): CB 32.000 32.000 31.836 0.164 RESID 40 (S): N 114.906 114.906 118.232 -3.326 RESID 40 (S): HA 4.326 4.326 4.289 0.037 RESID 40 (S): CA 58.700 58.700 60.245 -1.545 RESID 40 (S): CB 64.004 64.004 63.102 0.902 RESID 40 (S): H 8.184 8.184 8.678 -0.494 RESID 41 (E): N 121.221 121.221 120.801 0.420 RESID 41 (E): HA 4.261 4.261 4.363 -0.102 RESID 41 (E): CA 56.424 56.424 55.409 1.015 RESID 41 (E): CB 30.514 30.514 29.472 1.042 RESID 41 (E): H 8.401 8.401 8.008 0.393 RESID 42 (Y): N 121.900 121.900 122.530 -0.630 RESID 42 (Y): HA 4.780 4.780 4.337 0.443 RESID 42 (Y): CA 55.700 55.700 56.539 -0.839 RESID 42 (Y): CB 38.400 38.400 39.051 -0.651 RESID 42 (Y): H 8.117 8.117 7.640 0.477 RESID 43 (P): HA 4.403 4.403 4.532 -0.129 RESID 43 (P): CA 63.480 63.480 62.611 0.869 RESID 43 (P): CB 31.800 31.800 32.960 -1.160 RESID 44 (G): N 109.030 109.030 109.615 -0.585 RESID 44 (G): CA 45.244 45.244 44.839 0.405 RESID 44 (G): H 8.001 8.001 8.546 -0.545 RESID 45 (A): N 123.500 123.500 124.211 -0.711 RESID 45 (A): HA 4.312 4.312 4.456 -0.144 RESID 45 (A): CA 52.853 52.853 52.166 0.687 RESID 45 (A): CB 19.322 19.322 19.553 -0.231 RESID 45 (A): H 8.082 8.082 7.675 0.407 RESID 46 (G): N 108.151 108.151 109.249 -1.098 RESID 46 (G): CA 45.460 45.460 46.707 -1.247 RESID 46 (G): H 8.408 8.408 8.948 -0.540 RESID 48 (S): N 116.904 116.904 114.788 2.116 RESID 48 (S): HA 4.700 4.700 4.566 0.134 RESID 48 (S): H 8.044 8.044 7.876 0.168 RESID 49 (S): HA 4.456 4.456 4.215 0.241 RESID 49 (S): CA 58.713 58.713 59.282 -0.569 RESID 49 (S): CB 64.000 64.000 62.351 1.649 RESID 50 (V): N 120.352 120.352 116.784 3.568 RESID 50 (V): HA 4.033 4.033 3.983 0.050 RESID 50 (V): CA 62.816 62.816 64.376 -1.560 RESID 50 (V): CB 32.416 32.416 30.511 1.905 RESID 50 (V): H 7.890 7.890 7.509 0.381 RESID 51 (F): N 121.600 121.600 116.200 5.400 RESID 51 (F): HA 4.576 4.576 4.936 -0.360 RESID 51 (F): CA 58.198 58.198 59.431 -1.233 RESID 51 (F): CB 39.470 39.470 38.492 0.978 RESID 51 (F): H 7.989 7.989 7.591 0.398 RESID 52 (S): N 116.521 116.521 112.379 4.142 RESID 52 (S): HA 4.429 4.429 4.434 -0.005 RESID 52 (S): C 174.445 174.445 174.876 -0.431 RESID 52 (S): CA 58.365 58.365 57.839 0.526 RESID 52 (S): CB 64.018 64.018 65.405 -1.387 RESID 52 (S): H 8.018 8.018 7.263 0.755 RESID 53 (V): N 120.571 120.571 119.679 0.892 RESID 53 (V): HA 4.103 4.103 4.143 -0.040 RESID 53 (V): CA 62.979 62.979 62.401 0.578 RESID 53 (V): CB 32.416 32.416 32.742 -0.326 RESID 53 (V): H 7.959 7.959 7.761 0.198 RESID 54 (L): N 123.703 123.703 119.076 4.627 RESID 54 (L): HA 4.366 4.366 3.972 0.394 RESID 54 (L): CA 55.500 55.500 55.532 -0.032 RESID 54 (L): CB 42.293 42.293 41.441 0.852 RESID 54 (L): H 8.095 8.095 8.194 -0.099 RESID 55 (S): N 115.309 115.309 112.401 2.908 RESID 55 (S): HA 4.399 4.399 5.067 -0.668 RESID 55 (S): CA 58.365 58.365 57.255 1.111 RESID 55 (S): CB 64.110 64.110 66.048 -1.938 RESID 55 (S): H 8.063 8.063 8.107 -0.044 RESID 56 (N): HA 4.918 4.918 5.122 -0.204 RESID 56 (N): CA 53.151 53.151 52.352 0.798 RESID 56 (N): CB 39.339 39.339 43.003 -3.664 RESID 57 (S): N 115.102 115.102 115.500 -0.398 RESID 57 (S): HA 4.694 4.694 5.262 -0.568 RESID 57 (S): CA 58.307 58.307 57.729 0.578 RESID 57 (S): CB 64.838 64.838 64.448 0.390 RESID 57 (S): H 8.065 8.065 8.499 -0.434 RESID 58 (A): N 125.610 125.610 127.434 -1.824 RESID 58 (A): HA 4.494 4.494 4.773 -0.279 RESID 58 (A): CA 51.281 51.281 50.179 1.101 RESID 58 (A): CB 22.479 22.479 21.584 0.895 RESID 58 (A): H 8.548 8.548 8.922 -0.374 RESID 59 (E): N 120.190 120.190 121.343 -1.153 RESID 59 (E): HA 5.033 5.033 5.135 -0.102 RESID 59 (E): CA 54.004 54.004 53.669 0.335 RESID 59 (E): CB 34.292 34.292 34.098 0.194 RESID 59 (E): H 8.116 8.116 8.590 -0.474 RESID 60 (V): N 125.380 125.380 125.171 0.209 RESID 60 (V): HA 4.338 4.338 4.047 0.291 RESID 60 (V): CA 62.784 62.784 62.374 0.410 RESID 60 (V): CB 30.756 30.756 30.631 0.126 RESID 60 (V): H 8.531 8.531 8.784 -0.253 RESID 61 (K): N 129.548 129.548 127.696 1.852 RESID 61 (K): HA 4.900 4.900 4.719 0.181 RESID 61 (K): CA 55.584 55.584 54.417 1.167 RESID 61 (K): CB 38.034 38.034 37.021 1.013 RESID 61 (K): H 9.068 9.068 8.763 0.305 RESID 62 (R): N 123.653 123.653 122.904 0.749 RESID 62 (R): HA 5.702 5.702 5.382 0.320 RESID 62 (R): CA 54.386 54.386 55.180 -0.794 RESID 62 (R): CB 31.958 31.958 32.623 -0.665 RESID 62 (R): H 8.749 8.749 8.591 0.158 RESID 63 (E): N 125.033 125.033 124.172 0.861 RESID 63 (E): HA 4.998 4.998 4.839 0.159 RESID 63 (E): CA 54.878 54.878 54.838 0.040 RESID 63 (E): CB 36.983 36.983 34.009 2.974 RESID 63 (E): H 8.973 8.973 9.098 -0.125 RESID 64 (R): N 121.855 121.855 120.177 1.678 RESID 64 (R): HA 3.900 3.900 3.909 -0.009 RESID 64 (R): CA 56.900 56.900 57.321 -0.421 RESID 64 (R): CB 29.546 29.546 30.292 -0.746 RESID 64 (R): H 9.273 9.273 8.671 0.602 RESID 65 (L): N 124.611 124.611 126.001 -1.390 RESID 65 (L): HA 3.570 3.570 3.864 -0.294 RESID 65 (L): CA 59.010 59.010 59.126 -0.116 RESID 65 (L): CB 41.723 41.723 42.059 -0.336 RESID 65 (L): H 8.823 8.823 8.632 0.191 RESID 66 (E): N 115.188 115.188 118.245 -3.057 RESID 66 (E): HA 3.835 3.835 3.730 0.105 RESID 66 (E): CA 59.654 59.654 59.853 -0.199 RESID 66 (E): CB 29.160 29.160 28.660 0.500 RESID 66 (E): H 9.360 9.360 8.736 0.624 RESID 67 (D): N 118.590 118.590 118.148 0.442 RESID 67 (D): HA 4.460 4.460 4.401 0.059 RESID 67 (D): CA 56.567 56.567 56.685 -0.118 RESID 67 (D): CB 40.670 40.670 40.773 -0.103 RESID 67 (D): H 6.806 6.806 8.168 -1.362 RESID 68 (V): N 119.985 119.985 118.728 1.257 RESID 68 (V): HA 3.616 3.616 3.726 -0.110 RESID 68 (V): CA 65.070 65.070 65.531 -0.461 RESID 68 (V): CB 32.167 32.167 31.689 0.478 RESID 68 (V): H 7.414 7.414 8.072 -0.658 RESID 69 (V): N 116.972 116.972 118.019 -1.047 RESID 69 (V): HA 3.502 3.502 3.649 -0.147 RESID 69 (V): CA 65.337 65.337 64.074 1.263 RESID 69 (V): CB 32.036 32.036 31.859 0.177 RESID 69 (V): H 8.261 8.261 8.382 -0.121 RESID 70 (G): N 107.311 107.311 108.000 -0.689 RESID 70 (G): CA 47.610 47.610 45.943 1.667 RESID 70 (G): H 7.395 7.395 8.080 -0.685 RESID 71 (G): N 110.582 110.582 109.879 0.703 RESID 71 (G): CA 45.176 45.176 44.769 0.407 RESID 71 (G): H 8.831 8.831 8.528 0.303 RESID 72 (C): N 118.742 118.742 119.685 -0.943 RESID 72 (C): HA 4.498 4.498 4.514 -0.016 RESID 72 (C): CA 60.154 60.154 59.816 0.338 RESID 72 (C): CB 29.295 29.295 29.408 -0.113 RESID 72 (C): H 7.613 7.613 7.681 -0.068 RESID 73 (C): N 120.205 120.205 121.618 -1.413 RESID 73 (C): HA 4.531 4.531 4.847 -0.316 RESID 73 (C): CA 59.792 59.792 59.577 0.215 RESID 73 (C): CB 28.046 28.046 28.371 -0.325 RESID 73 (C): H 9.007 9.007 8.764 0.243 RESID 74 (Y): N 119.008 119.008 117.869 1.139 RESID 74 (Y): HA 5.597 5.597 5.787 -0.190 RESID 74 (Y): CA 55.590 55.590 55.920 -0.330 RESID 74 (Y): CB 41.876 41.876 42.197 -0.321 RESID 74 (Y): H 8.141 8.141 8.099 0.042 RESID 75 (R): N 115.457 115.457 117.460 -2.003 RESID 75 (R): HA 4.639 4.639 4.526 0.113 RESID 75 (R): CA 53.995 53.995 54.871 -0.876 RESID 75 (R): CB 33.235 33.235 33.733 -0.497 RESID 75 (R): H 9.008 9.008 8.870 0.138 RESID 76 (V): N 123.071 123.071 122.170 0.901 RESID 76 (V): HA 4.563 4.563 4.434 0.129 RESID 76 (V): CA 62.968 62.968 62.172 0.796 RESID 76 (V): CB 31.965 31.965 32.334 -0.369 RESID 76 (V): H 8.511 8.511 9.220 -0.709 RESID 77 (N): N 126.125 126.125 126.092 0.033 RESID 77 (N): HA 4.855 4.855 4.693 0.162 RESID 77 (N): CA 52.072 52.072 52.923 -0.851 RESID 77 (N): CB 38.640 38.640 39.531 -0.891 RESID 77 (N): H 8.824 8.824 8.814 0.010 RESID 78 (N): N 124.269 124.269 122.144 2.125 RESID 78 (N): HA 5.346 5.346 4.830 0.516 RESID 78 (N): CA 52.124 52.124 53.173 -1.049 RESID 78 (N): CB 36.948 36.948 38.241 -1.293 RESID 78 (N): H 8.685 8.685 8.579 0.106 RESID 79 (S): N 117.959 117.959 119.046 -1.087 RESID 79 (S): HA 4.112 4.112 4.274 -0.162 RESID 79 (S): CA 62.669 62.669 60.123 2.546 RESID 79 (S): CB 63.727 63.727 63.654 0.073 RESID 79 (S): H 8.109 8.109 8.479 -0.370 RESID 80 (L): N 121.272 121.272 122.250 -0.978 RESID 80 (L): HA 4.470 4.470 4.048 0.422 RESID 80 (L): CA 55.542 55.542 56.127 -0.584 RESID 80 (L): CB 41.500 41.500 41.622 -0.122 RESID 80 (L): H 7.947 7.947 7.969 -0.022 RESID 81 (D): N 121.692 121.692 119.407 2.285 RESID 81 (D): HA 5.090 5.090 4.352 0.738 RESID 81 (D): CA 56.604 56.604 56.821 -0.217 RESID 81 (D): CB 40.300 40.300 40.801 -0.501 RESID 81 (D): H 8.294 8.294 8.516 -0.222 RESID 82 (H): HA 4.455 4.455 4.538 -0.083 RESID 82 (H): CA 57.900 57.900 57.366 0.534 RESID 82 (H): CB 29.766 29.766 30.307 -0.541 RESID 83 (E): N 118.940 118.940 118.192 0.748 RESID 83 (E): HA 4.153 4.153 4.077 0.076 RESID 83 (E): CA 56.870 56.870 57.211 -0.341 RESID 83 (E): CB 32.422 32.422 30.810 1.612 RESID 83 (E): H 7.476 7.476 7.637 -0.161 RESID 84 (Y): N 119.225 119.225 117.770 1.455 RESID 84 (Y): HA 4.766 4.766 4.849 -0.083 RESID 84 (Y): CA 54.923 54.923 55.775 -0.852 RESID 84 (Y): CB 41.224 41.224 39.464 1.760 RESID 84 (Y): H 8.207 8.207 7.810 0.397 RESID 85 (Q): N 119.667 119.667 120.624 -0.957 RESID 85 (Q): HA 4.798 4.798 4.571 0.227 RESID 85 (Q): CA 53.203 53.203 54.195 -0.992 RESID 85 (Q): CB 29.366 29.366 28.502 0.864 RESID 85 (Q): H 8.264 8.264 8.608 -0.344 RESID 86 (P): HA 4.422 4.422 4.444 -0.022 RESID 86 (P): CA 62.611 62.611 62.986 -0.375 RESID 86 (P): CB 31.850 31.850 32.445 -0.595 RESID 87 (R): N 121.150 121.150 121.603 -0.453 RESID 87 (R): HA 4.405 4.405 4.579 -0.174 RESID 87 (R): CA 55.600 55.600 52.703 2.897 RESID 87 (R): CB 29.301 29.301 28.578 0.724 RESID 87 (R): H 8.254 8.254 8.474 -0.220 RESID 88 (P): HA 4.447 4.447 4.509 -0.062 RESID 88 (P): CA 62.979 62.979 63.000 -0.021 RESID 88 (P): CB 32.270 32.270 32.073 0.197 RESID 89 (V): N 125.682 125.682 126.763 -1.081 RESID 89 (V): HA 3.501 3.501 3.632 -0.131 RESID 89 (V): CA 67.411 67.411 65.930 1.481 RESID 89 (V): CB 31.635 31.635 32.270 -0.635 RESID 89 (V): H 8.678 8.678 8.642 0.036 RESID 90 (E): N 117.092 117.092 118.743 -1.651 RESID 90 (E): HA 4.027 4.027 4.084 -0.057 RESID 90 (E): CA 60.015 60.015 59.296 0.719 RESID 90 (E): CB 28.633 28.633 28.890 -0.257 RESID 90 (E): H 9.318 9.318 8.956 0.362 RESID 91 (V): N 119.967 119.967 120.106 -0.139 RESID 91 (V): HA 3.864 3.864 3.749 0.115 RESID 91 (V): CA 65.000 65.000 65.591 -0.591 RESID 91 (V): CB 31.901 31.901 31.711 0.190 RESID 91 (V): H 7.153 7.153 7.630 -0.477 RESID 92 (I): N 122.669 122.669 121.402 1.267 RESID 92 (I): HA 3.310 3.310 3.754 -0.444 RESID 92 (I): CA 66.711 66.711 65.464 1.247 RESID 92 (I): CB 38.563 38.563 37.917 0.646 RESID 92 (I): H 8.004 8.004 7.529 0.475 RESID 93 (I): N 115.049 115.049 119.731 -4.682 RESID 93 (I): HA 3.532 3.532 3.605 -0.073 RESID 93 (I): CA 65.085 65.085 65.550 -0.465 RESID 93 (I): CB 37.163 37.163 37.584 -0.421 RESID 93 (I): H 8.305 8.305 8.332 -0.027 RESID 94 (S): N 115.196 115.196 115.884 -0.688 RESID 94 (S): HA 4.101 4.101 4.083 0.018 RESID 94 (S): CA 62.300 62.300 61.655 0.645 RESID 94 (S): H 7.927 7.927 8.291 -0.364 RESID 95 (S): N 117.891 117.891 118.368 -0.477 RESID 95 (S): HA 4.209 4.209 4.281 -0.072 RESID 95 (S): CA 62.100 62.100 61.125 0.975 RESID 95 (S): CB 62.714 62.714 63.325 -0.611 RESID 95 (S): H 8.174 8.174 8.316 -0.142 RESID 96 (A): N 123.830 123.830 125.398 -1.568 RESID 96 (A): HA 3.891 3.891 4.104 -0.213 RESID 96 (A): CA 55.276 55.276 55.230 0.046 RESID 96 (A): CB 19.948 19.948 18.254 1.694 RESID 96 (A): H 8.110 8.110 7.935 0.175 RESID 97 (K): N 115.893 115.893 117.685 -1.792 RESID 97 (K): HA 3.808 3.808 4.010 -0.202 RESID 97 (K): CA 60.349 60.349 59.474 0.875 RESID 97 (K): CB 32.698 32.698 32.386 0.312 RESID 97 (K): H 8.218 8.218 8.001 0.217 RESID 98 (E): N 117.006 117.006 117.312 -0.306 RESID 98 (E): HA 4.140 4.140 4.164 -0.024 RESID 98 (E): CA 58.222 58.222 57.962 0.260 RESID 98 (E): CB 29.776 29.776 29.868 -0.092 RESID 98 (E): H 7.474 7.474 8.226 -0.752 RESID 99 (M): N 114.572 114.572 115.806 -1.234 RESID 99 (M): HA 4.533 4.533 4.414 0.119 RESID 99 (M): CA 55.292 55.292 55.313 -0.021 RESID 99 (M): CB 33.777 33.777 33.651 0.126 RESID 99 (M): H 7.378 7.378 8.053 -0.675 RESID 100 (V): N 119.104 119.104 119.065 0.039 RESID 100 (V): HA 3.266 3.266 3.614 -0.348 RESID 100 (V): CA 66.047 66.047 65.094 0.953 RESID 100 (V): CB 31.325 31.325 30.787 0.538 RESID 100 (V): H 7.056 7.056 7.985 -0.929 RESID 101 (G): N 116.779 116.779 115.229 1.550 RESID 101 (G): CA 44.651 44.651 44.641 0.010 RESID 101 (G): H 8.979 8.979 8.716 0.263 RESID 102 (Q): N 119.990 119.990 121.032 -1.042 RESID 102 (Q): HA 4.197 4.197 4.352 -0.155 RESID 102 (Q): C 174.994 174.994 175.182 -0.188 RESID 102 (Q): CA 56.663 56.663 55.753 0.910 RESID 102 (Q): CB 28.936 28.936 29.852 -0.916 RESID 102 (Q): H 8.103 8.103 8.261 -0.158 RESID 103 (K): N 120.261 120.261 121.782 -1.521 RESID 103 (K): HA 5.266 5.266 5.262 0.004 RESID 103 (K): CA 54.642 54.642 54.905 -0.263 RESID 103 (K): CB 34.196 34.196 35.798 -1.602 RESID 103 (K): H 8.310 8.310 8.319 -0.009 RESID 104 (M): N 119.868 119.868 120.445 -0.577 RESID 104 (M): HA 4.692 4.692 4.929 -0.237 RESID 104 (M): CA 54.276 54.276 53.321 0.955 RESID 104 (M): CB 36.831 36.831 35.991 0.840 RESID 104 (M): H 8.556 8.556 8.996 -0.440 RESID 105 (K): N 120.932 120.932 120.337 0.595 RESID 105 (K): HA 4.366 4.366 4.572 -0.206 RESID 105 (K): CA 57.100 57.100 56.827 0.273 RESID 105 (K): CB 32.890 32.890 33.377 -0.487 RESID 105 (K): H 8.257 8.257 8.393 -0.136 RESID 106 (Y): N 122.600 122.600 121.606 0.994 RESID 106 (Y): HA 4.418 4.418 4.665 -0.247 RESID 106 (Y): CA 56.726 56.726 58.244 -1.518 RESID 106 (Y): CB 38.561 38.561 42.843 -4.282 RESID 106 (Y): H 8.378 8.378 8.482 -0.104 RESID 107 (S): N 116.904 116.904 119.978 -3.074 RESID 107 (S): CA 56.717 56.717 57.213 -0.496 RESID 107 (S): CB 63.983 63.983 65.361 -1.378 RESID 107 (S): H 8.044 8.044 8.504 -0.460 RESID 109 (V): HA 4.013 4.013 3.784 0.229 RESID 109 (V): CA 64.307 64.307 64.469 -0.162 RESID 109 (V): CB 32.000 32.000 32.112 -0.112 RESID 111 (R): HA 4.372 4.372 4.289 0.083 RESID 111 (R): CA 57.100 57.100 56.320 0.780 RESID 111 (R): CB 28.110 28.110 32.464 -4.354 RESID 113 (C): HA 4.488 4.488 4.087 0.401 RESID 113 (C): CA 61.609 61.609 62.732 -1.123 RESID 113 (C): CB 26.800 26.800 27.165 -0.365 RESID 114 (E): N 125.287 125.287 120.131 5.156 RESID 114 (E): HA 3.439 3.439 4.009 -0.570 RESID 114 (E): CA 58.669 58.669 58.826 -0.157 RESID 114 (E): CB 30.058 30.058 27.271 2.787 RESID 114 (E): H 7.720 7.720 8.259 -0.539 RESID 115 (H): N 119.008 119.008 121.353 -2.345 RESID 115 (H): HA 4.397 4.397 4.373 0.024 RESID 115 (H): CA 58.460 58.460 59.075 -0.615 RESID 115 (H): CB 30.061 30.061 29.689 0.372 RESID 115 (H): H 8.051 8.051 8.123 -0.072 RESID 116 (F): N 117.059 117.059 120.254 -3.195 RESID 116 (F): HA 4.348 4.348 4.079 0.269 RESID 116 (F): CA 61.077 61.077 60.981 0.096 RESID 116 (F): CB 39.598 39.598 38.855 0.744 RESID 116 (F): H 8.168 8.168 8.566 -0.398 RESID 117 (V): N 107.857 107.857 114.256 -6.399 RESID 117 (V): HA 3.865 3.865 3.278 0.587 RESID 117 (V): CA 64.591 64.591 64.712 -0.121 RESID 117 (V): CB 30.573 30.573 30.943 -0.370 RESID 117 (V): H 7.080 7.080 7.753 -0.673 RESID 118 (T): N 117.382 117.382 114.196 3.186 RESID 118 (T): HA 4.046 4.046 4.092 -0.046 RESID 118 (T): CA 66.745 66.745 66.012 0.733 RESID 118 (T): CB 68.185 68.185 68.710 -0.525 RESID 118 (T): H 8.465 8.465 7.635 0.830 RESID 119 (Q): N 121.900 121.900 121.029 0.871 RESID 119 (Q): HA 3.885 3.885 4.170 -0.285 RESID 119 (Q): CA 59.002 59.002 58.123 0.879 RESID 119 (Q): CB 27.611 27.611 27.641 -0.030 RESID 119 (Q): H 8.074 8.074 8.078 -0.004 RESID 120 (L): N 117.899 117.899 119.002 -1.103 RESID 120 (L): HA 3.835 3.835 3.957 -0.122 RESID 120 (L): CA 57.427 57.427 57.942 -0.515 RESID 120 (L): CB 42.234 42.234 41.159 1.075 RESID 120 (L): H 6.829 6.829 7.602 -0.773 RESID 121 (R): N 117.250 117.250 118.970 -1.720 RESID 121 (R): HA 3.920 3.920 4.146 -0.226 RESID 121 (R): CA 59.043 59.043 58.987 0.056 RESID 121 (R): CB 30.256 30.256 30.590 -0.334 RESID 121 (R): H 7.677 7.677 7.637 0.040 RESID 122 (Y): N 111.508 111.508 120.444 -8.936 RESID 122 (Y): HA 4.640 4.640 4.355 0.285 RESID 122 (Y): CA 58.522 58.522 60.106 -1.584 RESID 122 (Y): CB 39.674 39.674 38.945 0.729 RESID 122 (Y): H 8.114 8.114 8.683 -0.569 RESID 123 (G): N 109.399 109.399 106.735 2.664 RESID 123 (G): CA 45.341 45.341 44.498 0.843 RESID 123 (G): H 8.032 8.032 7.809 0.223 RESID 124 (K): N 117.936 117.936 119.683 -1.747 RESID 124 (K): HA 4.352 4.352 4.165 0.187 RESID 124 (K): CA 55.200 55.200 56.037 -0.837 RESID 124 (K): CB 33.998 33.998 32.447 1.551 RESID 124 (K): H 7.402 7.402 7.181 0.221 N HA C CA CB H RESID 4 (P): ----- -0.253 ----- 0.189 -0.813 ----- RESID 5 (H): ----- -0.153 ----- 0.728 -1.222 -1.259 RESID 6 (Q): ----- -0.067 ----- -0.984 0.754 ----- RESID 7 (E): 2.170 -0.189 ----- 0.901 -1.138 -0.039 RESID 8 (P): ----- -0.125 ----- -0.122 -0.832 ----- RESID 9 (K): 1.675 -0.037 ----- 0.406 -1.494 0.050 RESID 10 (P): ----- -0.248 ----- 0.052 0.178 ----- RESID 11 (G): -1.351 ----- ----- -0.104 ----- 0.407 RESID 12 (D): -0.095 -0.103 ----- 1.957 1.334 0.376 RESID 13 (L): -0.587 -0.091 ----- 0.068 -0.265 0.230 RESID 14 (I): -4.188 0.024 ----- -2.433 0.005 0.005 RESID 15 (E): 1.363 -1.174 ----- -1.231 1.835 -0.354 RESID 16 (I): 0.655 -0.630 ----- -0.034 0.227 -0.460 RESID 17 (F): -0.751 -0.633 ----- 1.968 -1.739 -0.901 RESID 18 (R): 2.712 0.028 ----- 0.032 -1.697 -1.204 RESID 19 (L): -1.244 0.246 ----- 0.132 0.894 -0.760 RESID 20 (G): 2.073 ----- ----- 0.804 ----- -0.107 RESID 21 (Y): -4.139 0.057 ----- -0.540 -2.837 -0.161 RESID 22 (E): -6.148 0.103 ----- 1.325 1.125 -0.530 RESID 23 (H): 0.432 0.950 ----- -0.775 1.683 -0.202 RESID 24 (W): 1.013 0.281 ----- 0.376 1.502 -1.667 RESID 25 (A): -2.472 -0.175 ----- -0.096 -0.451 -0.022 RESID 26 (L): -0.711 0.007 ----- 0.756 2.118 -0.143 RESID 27 (Y): -0.913 -0.025 ----- 1.671 -1.518 0.783 RESID 28 (I): -2.257 0.173 ----- 1.033 0.475 0.073 RESID 29 (G): ----- ----- ----- -1.540 ----- -0.852 RESID 30 (D): ----- -0.229 ----- 1.958 -0.298 -1.283 RESID 31 (G): 18.645 ----- ----- -0.050 ----- 0.703 RESID 32 (Y): -0.298 -0.055 ----- 0.704 1.369 0.287 RESID 33 (V): -3.768 0.226 ----- -2.092 -0.491 -0.082 RESID 34 (I): -2.704 0.154 ----- 0.445 0.238 0.043 RESID 35 (H): 2.296 -0.148 ----- -0.764 2.678 0.018 RESID 36 (L): 2.087 -0.686 ----- -0.121 -3.099 0.150 RESID 37 (A): 2.169 -0.676 ----- 0.721 -0.680 -0.684 RESID 38 (P): ----- -0.335 ----- 0.040 -0.876 ----- RESID 39 (P): ----- -0.127 ----- -0.106 0.164 ----- RESID 40 (S): -3.326 0.037 ----- -1.545 0.902 -0.494 RESID 41 (E): 0.420 -0.102 ----- 1.015 1.042 0.393 RESID 42 (Y): -0.630 0.443 ----- -0.839 -0.651 0.477 RESID 43 (P): ----- -0.129 ----- 0.869 -1.160 ----- RESID 44 (G): -0.585 ----- ----- 0.405 ----- -0.545 RESID 45 (A): -0.711 -0.144 ----- 0.687 -0.231 0.407 RESID 46 (G): -1.098 ----- ----- -1.247 ----- -0.540 RESID 48 (S): 2.116 0.134 ----- ----- ----- 0.168 RESID 49 (S): ----- 0.241 ----- -0.569 1.649 ----- RESID 50 (V): 3.568 0.050 ----- -1.560 1.905 0.381 RESID 51 (F): 5.400 -0.360 ----- -1.233 0.978 0.398 RESID 52 (S): 4.142 -0.005 -0.431 0.526 -1.387 0.755 RESID 53 (V): 0.892 -0.040 ----- 0.578 -0.326 0.198 RESID 54 (L): 4.627 0.394 ----- -0.032 0.852 -0.099 RESID 55 (S): 2.908 -0.668 ----- 1.111 -1.938 -0.044 RESID 56 (N): ----- -0.204 ----- 0.798 -3.664 ----- RESID 57 (S): -0.398 -0.568 ----- 0.578 0.390 -0.434 RESID 58 (A): -1.824 -0.279 ----- 1.101 0.895 -0.374 RESID 59 (E): -1.153 -0.102 ----- 0.335 0.194 -0.474 RESID 60 (V): 0.209 0.291 ----- 0.410 0.126 -0.253 RESID 61 (K): 1.852 0.181 ----- 1.167 1.013 0.305 RESID 62 (R): 0.749 0.320 ----- -0.794 -0.665 0.158 RESID 63 (E): 0.861 0.159 ----- 0.040 2.974 -0.125 RESID 64 (R): 1.678 -0.009 ----- -0.421 -0.746 0.602 RESID 65 (L): -1.390 -0.294 ----- -0.116 -0.336 0.191 RESID 66 (E): -3.057 0.105 ----- -0.199 0.500 0.624 RESID 67 (D): 0.442 0.059 ----- -0.118 -0.103 -1.362 RESID 68 (V): 1.257 -0.110 ----- -0.461 0.478 -0.658 RESID 69 (V): -1.047 -0.147 ----- 1.263 0.177 -0.121 RESID 70 (G): -0.689 ----- ----- 1.667 ----- -0.685 RESID 71 (G): 0.703 ----- ----- 0.407 ----- 0.303 RESID 72 (C): -0.943 -0.016 ----- 0.338 -0.113 -0.068 RESID 73 (C): -1.413 -0.316 ----- 0.215 -0.325 0.243 RESID 74 (Y): 1.139 -0.190 ----- -0.330 -0.321 0.042 RESID 75 (R): -2.003 0.113 ----- -0.876 -0.497 0.138 RESID 76 (V): 0.901 0.129 ----- 0.796 -0.369 -0.709 RESID 77 (N): 0.033 0.162 ----- -0.851 -0.891 0.010 RESID 78 (N): 2.125 0.516 ----- -1.049 -1.293 0.106 RESID 79 (S): -1.087 -0.162 ----- 2.546 0.073 -0.370 RESID 80 (L): -0.978 0.422 ----- -0.584 -0.122 -0.022 RESID 81 (D): 2.285 0.738 ----- -0.217 -0.501 -0.222 RESID 82 (H): ----- -0.083 ----- 0.534 -0.541 ----- RESID 83 (E): 0.748 0.076 ----- -0.341 1.612 -0.161 RESID 84 (Y): 1.455 -0.083 ----- -0.852 1.760 0.397 RESID 85 (Q): -0.957 0.227 ----- -0.992 0.864 -0.344 RESID 86 (P): ----- -0.022 ----- -0.375 -0.595 ----- RESID 87 (R): -0.453 -0.174 ----- 2.897 0.724 -0.220 RESID 88 (P): ----- -0.062 ----- -0.021 0.197 ----- RESID 89 (V): -1.081 -0.131 ----- 1.481 -0.635 0.036 RESID 90 (E): -1.651 -0.057 ----- 0.719 -0.257 0.362 RESID 91 (V): -0.139 0.115 ----- -0.591 0.190 -0.477 RESID 92 (I): 1.267 -0.444 ----- 1.247 0.646 0.475 RESID 93 (I): -4.682 -0.073 ----- -0.465 -0.421 -0.027 RESID 94 (S): -0.688 0.018 ----- 0.645 ----- -0.364 RESID 95 (S): -0.477 -0.072 ----- 0.975 -0.611 -0.142 RESID 96 (A): -1.568 -0.213 ----- 0.046 1.694 0.175 RESID 97 (K): -1.792 -0.202 ----- 0.875 0.312 0.217 RESID 98 (E): -0.306 -0.024 ----- 0.260 -0.092 -0.752 RESID 99 (M): -1.234 0.119 ----- -0.021 0.126 -0.675 RESID 100 (V): 0.039 -0.348 ----- 0.953 0.538 -0.929 RESID 101 (G): 1.550 ----- ----- 0.010 ----- 0.263 RESID 102 (Q): -1.042 -0.155 -0.188 0.910 -0.916 -0.158 RESID 103 (K): -1.521 0.004 ----- -0.263 -1.602 -0.009 RESID 104 (M): -0.577 -0.237 ----- 0.955 0.840 -0.440 RESID 105 (K): 0.595 -0.206 ----- 0.273 -0.487 -0.136 RESID 106 (Y): 0.994 -0.247 ----- -1.518 -4.282 -0.104 RESID 107 (S): -3.074 ----- ----- -0.496 -1.378 -0.460 RESID 109 (V): ----- 0.229 ----- -0.162 -0.112 ----- RESID 111 (R): ----- 0.083 ----- 0.780 -4.354 ----- RESID 113 (C): ----- 0.401 ----- -1.123 -0.365 ----- RESID 114 (E): 5.156 -0.570 ----- -0.157 2.787 -0.539 RESID 115 (H): -2.345 0.024 ----- -0.615 0.372 -0.072 RESID 116 (F): -3.195 0.269 ----- 0.096 0.744 -0.398 RESID 117 (V): -6.399 0.587 ----- -0.121 -0.370 -0.673 RESID 118 (T): 3.186 -0.046 ----- 0.733 -0.525 0.830 RESID 119 (Q): 0.871 -0.285 ----- 0.879 -0.030 -0.004 RESID 120 (L): -1.103 -0.122 ----- -0.515 1.075 -0.773 RESID 121 (R): -1.720 -0.226 ----- 0.056 -0.334 0.040 RESID 122 (Y): -8.936 0.285 ----- -1.584 0.729 -0.569 RESID 123 (G): 2.664 ----- ----- 0.843 ----- 0.223 RESID 124 (K): -1.747 0.187 ----- -0.837 1.551 0.221 DATA CS_STAT_INFO N RMS: 3.007 ppm Count: 100 Average Difference: 0.093 +/- 3.021 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 125 Average Difference: 0.004 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.332 ppm Count: 2 Average Difference: 0.310 +/- 0.172 ppm DATA CS_STAT_INFO CA RMS: 0.947 ppm Count: 117 Average Difference: -0.136 +/- 0.941 ppm DATA CS_STAT_INFO CB RMS: 1.293 ppm Count: 106 Average Difference: 0.047 +/- 1.298 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 103 Average Difference: 0.151 +/- 0.494 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (S): N 113.812 113.812 117.681 -3.869 RESID 3 (S): HA 4.697 4.697 4.495 0.202 RESID 3 (S): CA 58.996 58.996 57.165 1.831 RESID 3 (S): CB 63.800 63.800 63.435 0.365 RESID 3 (S): H 7.587 7.587 8.307 -0.720 RESID 4 (P): HA 4.413 4.413 4.418 -0.005 RESID 4 (P): CA 63.354 63.354 62.678 0.676 RESID 4 (P): CB 31.900 31.900 32.216 -0.316 RESID 5 (H): HA 4.557 4.557 4.499 0.058 RESID 5 (H): CA 56.230 56.230 57.087 -0.857 RESID 5 (H): CB 30.500 30.500 30.143 0.357 RESID 5 (H): H 6.984 6.984 8.062 -1.078 RESID 6 (Q): HA 4.288 4.288 4.503 -0.215 RESID 6 (Q): CA 55.174 55.174 55.133 0.041 RESID 6 (Q): CB 30.042 30.042 31.872 -1.830 RESID 7 (E): N 124.477 124.477 123.495 0.982 RESID 7 (E): HA 4.489 4.489 4.751 -0.262 RESID 7 (E): CA 54.111 54.111 53.438 0.673 RESID 7 (E): CB 29.912 29.912 31.567 -1.655 RESID 7 (E): H 8.353 8.353 8.604 -0.251 RESID 8 (P): HA 4.344 4.344 4.685 -0.341 RESID 8 (P): CA 62.398 62.398 62.631 -0.233 RESID 8 (P): CB 31.400 31.400 32.685 -1.285 RESID 9 (K): N 122.328 122.328 120.491 1.837 RESID 9 (K): HA 4.873 4.873 4.993 -0.120 RESID 9 (K): CA 53.151 53.151 52.275 0.876 RESID 9 (K): CB 32.139 32.139 33.388 -1.249 RESID 9 (K): H 9.336 9.336 9.107 0.229 RESID 10 (P): HA 3.923 3.923 4.358 -0.435 RESID 10 (P): CA 64.534 64.534 63.630 0.904 RESID 10 (P): CB 31.629 31.629 31.656 -0.027 RESID 11 (G): N 112.758 112.758 114.356 -1.598 RESID 11 (G): CA 45.182 45.182 45.186 -0.004 RESID 11 (G): H 9.359 9.359 9.114 0.245 RESID 12 (D): N 120.500 120.500 122.987 -2.487 RESID 12 (D): HA 4.870 4.870 5.062 -0.192 RESID 12 (D): CA 55.211 55.211 54.974 0.237 RESID 12 (D): CB 42.946 42.946 41.653 1.294 RESID 12 (D): H 8.277 8.277 8.064 0.213 RESID 13 (L): N 119.594 119.594 121.956 -2.362 RESID 13 (L): HA 4.977 4.977 4.970 0.007 RESID 13 (L): CA 53.989 53.989 54.515 -0.526 RESID 13 (L): CB 41.198 41.198 42.530 -1.332 RESID 13 (L): H 9.103 9.103 9.191 -0.088 RESID 14 (I): N 121.352 121.352 124.684 -3.332 RESID 14 (I): HA 4.610 4.610 4.846 -0.236 RESID 14 (I): CA 58.178 58.178 60.404 -2.226 RESID 14 (I): CB 39.213 39.213 39.937 -0.724 RESID 14 (I): H 9.221 9.221 9.365 -0.144 RESID 15 (E): N 129.555 129.555 128.161 1.394 RESID 15 (E): HA 3.218 3.218 4.720 -1.502 RESID 15 (E): CA 54.448 54.448 54.449 -0.001 RESID 15 (E): CB 31.783 31.783 32.929 -1.146 RESID 15 (E): H 8.625 8.625 9.365 -0.740 RESID 16 (I): N 125.258 125.258 125.236 0.022 RESID 16 (I): HA 4.109 4.109 4.717 -0.608 RESID 16 (I): CA 60.500 60.500 59.822 0.679 RESID 16 (I): CB 40.401 40.401 40.568 -0.167 RESID 16 (I): H 8.557 8.557 8.693 -0.136 RESID 17 (F): N 127.058 127.058 128.208 -1.150 RESID 17 (F): HA 4.502 4.502 4.633 -0.131 RESID 17 (F): CA 58.939 58.939 57.478 1.461 RESID 17 (F): CB 37.496 37.496 37.131 0.365 RESID 17 (F): H 8.500 8.500 9.070 -0.570 RESID 18 (R): N 124.569 124.569 120.653 3.916 RESID 18 (R): HA 4.650 4.650 4.252 0.398 RESID 18 (R): CA 54.596 54.596 55.208 -0.612 RESID 18 (R): CB 30.206 30.206 31.049 -0.843 RESID 18 (R): H 7.686 7.686 7.540 0.146 RESID 19 (L): N 121.049 121.049 122.399 -1.350 RESID 19 (L): HA 4.424 4.424 4.218 0.206 RESID 19 (L): CA 56.123 56.123 55.775 0.348 RESID 19 (L): CB 40.296 40.296 42.086 -1.790 RESID 19 (L): H 8.103 8.103 8.505 -0.402 RESID 20 (G): N 115.623 115.623 112.479 3.144 RESID 20 (G): CA 45.736 45.736 44.685 1.051 RESID 20 (G): H 8.686 8.686 8.373 0.313 RESID 21 (Y): N 115.905 115.905 124.264 -8.359 RESID 21 (Y): HA 4.760 4.760 4.480 0.280 RESID 21 (Y): CA 56.507 56.507 57.740 -1.233 RESID 21 (Y): CB 38.631 38.631 38.909 -0.278 RESID 21 (Y): H 7.433 7.433 8.328 -0.895 RESID 22 (E): N 116.649 116.649 120.481 -3.832 RESID 22 (E): HA 5.160 5.160 4.243 0.917 RESID 22 (E): CA 56.255 56.255 56.446 -0.191 RESID 22 (E): CB 32.167 32.167 30.233 1.934 RESID 22 (E): H 8.139 8.139 8.485 -0.346 RESID 23 (H): N 122.171 122.171 117.253 4.918 RESID 23 (H): HA 5.588 5.588 4.813 0.775 RESID 23 (H): CA 54.161 54.161 54.458 -0.297 RESID 23 (H): CB 34.370 34.370 33.270 1.100 RESID 23 (H): H 8.943 8.943 8.280 0.663 RESID 24 (W): N 124.412 124.412 118.931 5.481 RESID 24 (W): HA 5.697 5.697 5.612 0.085 RESID 24 (W): CA 55.906 55.906 56.300 -0.394 RESID 24 (W): CB 33.156 33.156 34.857 -1.701 RESID 24 (W): H 6.764 6.764 7.960 -1.196 RESID 25 (A): N 121.149 121.149 120.950 0.199 RESID 25 (A): HA 4.861 4.861 5.084 -0.223 RESID 25 (A): CA 50.352 50.352 51.061 -0.709 RESID 25 (A): CB 22.953 22.953 23.311 -0.358 RESID 25 (A): H 9.336 9.336 9.183 0.153 RESID 26 (L): N 122.472 122.472 122.717 -0.245 RESID 26 (L): HA 5.260 5.260 5.343 -0.083 RESID 26 (L): CA 53.641 53.641 52.933 0.708 RESID 26 (L): CB 45.421 45.421 43.915 1.506 RESID 26 (L): H 8.835 8.835 8.993 -0.158 RESID 27 (Y): N 128.215 128.215 129.089 -0.874 RESID 27 (Y): HA 4.752 4.752 4.640 0.112 RESID 27 (Y): CA 59.802 59.802 57.703 2.099 RESID 27 (Y): CB 38.670 38.670 39.694 -1.024 RESID 27 (Y): H 9.750 9.750 9.075 0.675 RESID 28 (I): N 119.796 119.796 122.280 -2.484 RESID 28 (I): HA 4.573 4.573 4.285 0.288 RESID 28 (I): CA 60.818 60.818 60.113 0.705 RESID 28 (I): CB 38.900 38.900 38.519 0.381 RESID 28 (I): H 8.196 8.196 7.935 0.261 RESID 29 (G): CA 44.000 44.000 45.392 -1.392 RESID 29 (G): H 6.584 6.584 6.939 -0.355 RESID 30 (D): HA 4.422 4.422 4.648 -0.226 RESID 30 (D): CA 55.640 55.640 53.603 2.037 RESID 30 (D): CB 40.253 40.253 40.160 0.093 RESID 30 (D): H 6.837 6.837 7.903 -1.066 RESID 31 (G): N 124.953 124.953 106.632 18.321 RESID 31 (G): CA 45.538 45.538 45.555 -0.017 RESID 31 (G): H 8.120 8.120 7.718 0.402 RESID 32 (Y): N 120.196 120.196 120.569 -0.373 RESID 32 (Y): HA 4.930 4.930 5.097 -0.167 RESID 32 (Y): CA 58.788 58.788 58.099 0.689 RESID 32 (Y): CB 41.995 41.995 40.814 1.181 RESID 32 (Y): H 7.843 7.843 7.703 0.140 RESID 33 (V): N 109.892 109.892 113.719 -3.827 RESID 33 (V): HA 5.466 5.466 5.282 0.184 RESID 33 (V): CA 57.460 57.460 59.530 -2.070 RESID 33 (V): CB 35.157 35.157 35.677 -0.520 RESID 33 (V): H 9.242 9.242 9.402 -0.160 RESID 34 (I): N 119.424 119.424 121.770 -2.346 RESID 34 (I): HA 5.555 5.555 5.317 0.238 RESID 34 (I): CA 60.331 60.331 60.035 0.296 RESID 34 (I): CB 40.932 40.932 40.273 0.659 RESID 34 (I): H 9.084 9.084 9.017 0.067 RESID 35 (H): N 123.118 123.118 120.648 2.470 RESID 35 (H): HA 5.158 5.158 5.346 -0.188 RESID 35 (H): CA 54.218 54.218 54.844 -0.626 RESID 35 (H): CB 35.000 35.000 32.125 2.875 RESID 35 (H): H 9.110 9.110 9.122 -0.012 RESID 36 (L): N 123.704 123.704 120.277 3.427 RESID 36 (L): HA 4.084 4.084 4.774 -0.690 RESID 36 (L): CA 53.682 53.682 53.759 -0.077 RESID 36 (L): CB 41.631 41.631 44.718 -3.087 RESID 36 (L): H 8.991 8.991 8.956 0.035 RESID 37 (A): N 129.765 129.765 125.073 4.692 RESID 37 (A): HA 4.327 4.327 4.926 -0.599 RESID 37 (A): CA 49.698 49.698 49.083 0.615 RESID 37 (A): CB 19.428 19.428 18.945 0.483 RESID 37 (A): H 8.050 8.050 8.738 -0.688 RESID 38 (P): HA 4.004 4.004 4.568 -0.564 RESID 38 (P): CA 60.800 60.800 62.115 -1.315 RESID 38 (P): CB 30.528 30.528 31.503 -0.975 RESID 39 (P): HA 4.374 4.374 4.510 -0.136 RESID 39 (P): CA 62.900 62.900 62.198 0.702 RESID 39 (P): CB 32.000 32.000 33.772 -1.772 RESID 40 (S): N 114.906 114.906 114.381 0.525 RESID 40 (S): HA 4.326 4.326 4.721 -0.395 RESID 40 (S): CA 58.700 58.700 56.841 1.859 RESID 40 (S): CB 64.004 64.004 65.430 -1.426 RESID 40 (S): H 8.184 8.184 8.761 -0.577 RESID 41 (E): N 121.221 121.221 123.616 -2.395 RESID 41 (E): HA 4.261 4.261 4.243 0.018 RESID 41 (E): CA 56.424 56.424 56.895 -0.471 RESID 41 (E): CB 30.514 30.514 30.194 0.320 RESID 41 (E): H 8.401 8.401 8.504 -0.103 RESID 42 (Y): N 121.900 121.900 124.706 -2.806 RESID 42 (Y): HA 4.780 4.780 4.653 0.127 RESID 42 (Y): CA 55.700 55.700 54.704 0.996 RESID 42 (Y): CB 38.400 38.400 37.215 1.185 RESID 42 (Y): H 8.117 8.117 8.094 0.023 RESID 43 (P): HA 4.403 4.403 4.279 0.124 RESID 43 (P): CA 63.480 63.480 62.614 0.866 RESID 43 (P): CB 31.800 31.800 32.894 -1.093 RESID 44 (G): N 109.030 109.030 108.152 0.878 RESID 44 (G): CA 45.244 45.244 45.256 -0.012 RESID 44 (G): H 8.001 8.001 8.730 -0.729 RESID 45 (A): N 123.500 123.500 123.772 -0.272 RESID 45 (A): HA 4.312 4.312 4.352 -0.040 RESID 45 (A): CA 52.853 52.853 52.902 -0.049 RESID 45 (A): CB 19.322 19.322 19.319 0.003 RESID 45 (A): H 8.082 8.082 8.384 -0.302 RESID 46 (G): N 108.151 108.151 107.167 0.984 RESID 46 (G): CA 45.460 45.460 44.408 1.052 RESID 46 (G): H 8.408 8.408 7.987 0.421 RESID 48 (S): N 116.904 116.904 117.522 -0.618 RESID 48 (S): HA 4.700 4.700 4.466 0.234 RESID 48 (S): H 8.044 8.044 7.801 0.243 RESID 49 (S): HA 4.456 4.456 4.932 -0.476 RESID 49 (S): CA 58.713 58.713 55.540 3.173 RESID 49 (S): CB 64.000 64.000 64.412 -0.412 RESID 50 (V): N 120.352 120.352 120.323 0.029 RESID 50 (V): HA 4.033 4.033 4.125 -0.092 RESID 50 (V): CA 62.816 62.816 64.561 -1.746 RESID 50 (V): CB 32.416 32.416 31.299 1.117 RESID 50 (V): H 7.890 7.890 8.540 -0.650 RESID 51 (F): N 121.600 121.600 117.130 4.470 RESID 51 (F): HA 4.576 4.576 4.591 -0.015 RESID 51 (F): CA 58.198 58.198 59.774 -1.576 RESID 51 (F): CB 39.470 39.470 38.535 0.935 RESID 51 (F): H 7.989 7.989 7.885 0.104 RESID 52 (S): N 116.521 116.521 114.007 2.514 RESID 52 (S): HA 4.429 4.429 4.458 -0.029 RESID 52 (S): C 174.445 174.445 174.796 -0.351 RESID 52 (S): CA 58.365 58.365 60.127 -1.762 RESID 52 (S): CB 64.018 64.018 64.493 -0.475 RESID 52 (S): H 8.018 8.018 7.989 0.029 RESID 53 (V): N 120.571 120.571 121.478 -0.907 RESID 53 (V): HA 4.103 4.103 4.266 -0.163 RESID 53 (V): CA 62.979 62.979 61.602 1.377 RESID 53 (V): CB 32.416 32.416 33.317 -0.901 RESID 53 (V): H 7.959 7.959 7.864 0.095 RESID 54 (L): N 123.703 123.703 129.202 -5.499 RESID 54 (L): HA 4.366 4.366 4.594 -0.228 RESID 54 (L): CA 55.500 55.500 55.966 -0.466 RESID 54 (L): CB 42.293 42.293 42.343 -0.050 RESID 54 (L): H 8.095 8.095 8.409 -0.314 RESID 55 (S): N 115.309 115.309 114.503 0.806 RESID 55 (S): HA 4.399 4.399 4.371 0.028 RESID 55 (S): CA 58.365 58.365 58.875 -0.510 RESID 55 (S): CB 64.110 64.110 62.857 1.253 RESID 55 (S): H 8.063 8.063 8.074 -0.011 RESID 56 (N): HA 4.918 4.918 5.110 -0.192 RESID 56 (N): CA 53.151 53.151 53.134 0.017 RESID 56 (N): CB 39.339 39.339 40.434 -1.095 RESID 57 (S): N 115.102 115.102 117.473 -2.371 RESID 57 (S): HA 4.694 4.694 3.629 1.065 RESID 57 (S): CA 58.307 58.307 57.798 0.509 RESID 57 (S): CB 64.838 64.838 63.376 1.462 RESID 57 (S): H 8.065 8.065 8.172 -0.107 RESID 58 (A): N 125.610 125.610 121.723 3.887 RESID 58 (A): HA 4.494 4.494 4.679 -0.185 RESID 58 (A): CA 51.281 51.281 50.940 0.341 RESID 58 (A): CB 22.479 22.479 20.849 1.630 RESID 58 (A): H 8.548 8.548 7.900 0.648 RESID 59 (E): N 120.190 120.190 120.132 0.058 RESID 59 (E): HA 5.033 5.033 5.009 0.024 RESID 59 (E): CA 54.004 54.004 54.724 -0.720 RESID 59 (E): CB 34.292 34.292 34.563 -0.271 RESID 59 (E): H 8.116 8.116 8.010 0.106 RESID 60 (V): N 125.380 125.380 125.467 -0.087 RESID 60 (V): HA 4.338 4.338 4.136 0.202 RESID 60 (V): CA 62.784 62.784 63.317 -0.533 RESID 60 (V): CB 30.756 30.756 31.474 -0.718 RESID 60 (V): H 8.531 8.531 8.941 -0.410 RESID 61 (K): N 129.548 129.548 125.851 3.697 RESID 61 (K): HA 4.900 4.900 4.704 0.196 RESID 61 (K): CA 55.584 55.584 54.234 1.350 RESID 61 (K): CB 38.034 38.034 37.418 0.616 RESID 61 (K): H 9.068 9.068 8.823 0.245 RESID 62 (R): N 123.653 123.653 122.625 1.028 RESID 62 (R): HA 5.702 5.702 5.378 0.324 RESID 62 (R): CA 54.386 54.386 55.018 -0.632 RESID 62 (R): CB 31.958 31.958 32.196 -0.237 RESID 62 (R): H 8.749 8.749 8.587 0.162 RESID 63 (E): N 125.033 125.033 124.239 0.794 RESID 63 (E): HA 4.998 4.998 4.880 0.118 RESID 63 (E): CA 54.878 54.878 54.874 0.004 RESID 63 (E): CB 36.983 36.983 34.240 2.743 RESID 63 (E): H 8.973 8.973 9.187 -0.214 RESID 64 (R): N 121.855 121.855 120.083 1.772 RESID 64 (R): HA 3.900 3.900 3.888 0.012 RESID 64 (R): CA 56.900 56.900 57.289 -0.389 RESID 64 (R): CB 29.546 29.546 30.272 -0.726 RESID 64 (R): H 9.273 9.273 8.712 0.561 RESID 65 (L): N 124.611 124.611 126.183 -1.572 RESID 65 (L): HA 3.570 3.570 3.828 -0.258 RESID 65 (L): CA 59.010 59.010 59.265 -0.255 RESID 65 (L): CB 41.723 41.723 41.990 -0.267 RESID 65 (L): H 8.823 8.823 8.596 0.227 RESID 66 (E): N 115.188 115.188 117.844 -2.656 RESID 66 (E): HA 3.835 3.835 3.708 0.127 RESID 66 (E): CA 59.654 59.654 59.806 -0.152 RESID 66 (E): CB 29.160 29.160 28.665 0.496 RESID 66 (E): H 9.360 9.360 8.776 0.584 RESID 67 (D): N 118.590 118.590 118.793 -0.203 RESID 67 (D): HA 4.460 4.460 4.375 0.085 RESID 67 (D): CA 56.567 56.567 56.458 0.109 RESID 67 (D): CB 40.670 40.670 40.690 -0.020 RESID 67 (D): H 6.806 6.806 8.175 -1.369 RESID 68 (V): N 119.985 119.985 118.465 1.520 RESID 68 (V): HA 3.616 3.616 3.689 -0.073 RESID 68 (V): CA 65.070 65.070 64.962 0.108 RESID 68 (V): CB 32.167 32.167 32.249 -0.082 RESID 68 (V): H 7.414 7.414 7.914 -0.500 RESID 69 (V): N 116.972 116.972 113.148 3.824 RESID 69 (V): HA 3.502 3.502 3.747 -0.245 RESID 69 (V): CA 65.337 65.337 62.999 2.338 RESID 69 (V): CB 32.036 32.036 31.168 0.868 RESID 69 (V): H 8.261 8.261 8.029 0.232 RESID 70 (G): N 107.311 107.311 111.082 -3.771 RESID 70 (G): CA 47.610 47.610 46.455 1.155 RESID 70 (G): H 7.395 7.395 8.114 -0.719 RESID 71 (G): N 110.582 110.582 109.660 0.922 RESID 71 (G): CA 45.176 45.176 44.594 0.582 RESID 71 (G): H 8.831 8.831 8.450 0.381 RESID 72 (C): N 118.742 118.742 118.839 -0.097 RESID 72 (C): HA 4.498 4.498 4.461 0.037 RESID 72 (C): CA 60.154 60.154 59.704 0.450 RESID 72 (C): CB 29.295 29.295 28.651 0.644 RESID 72 (C): H 7.613 7.613 7.510 0.103 RESID 73 (C): N 120.205 120.205 122.821 -2.616 RESID 73 (C): HA 4.531 4.531 4.519 0.012 RESID 73 (C): CA 59.792 59.792 60.060 -0.268 RESID 73 (C): CB 28.046 28.046 28.520 -0.474 RESID 73 (C): H 9.007 9.007 8.798 0.209 RESID 74 (Y): N 119.008 119.008 118.374 0.634 RESID 74 (Y): HA 5.597 5.597 5.816 -0.219 RESID 74 (Y): CA 55.590 55.590 56.526 -0.936 RESID 74 (Y): CB 41.876 41.876 41.137 0.739 RESID 74 (Y): H 8.141 8.141 8.321 -0.180 RESID 75 (R): N 115.457 115.457 117.853 -2.396 RESID 75 (R): HA 4.639 4.639 4.683 -0.044 RESID 75 (R): CA 53.995 53.995 54.885 -0.890 RESID 75 (R): CB 33.235 33.235 33.630 -0.395 RESID 75 (R): H 9.008 9.008 9.367 -0.359 RESID 76 (V): N 123.071 123.071 121.496 1.575 RESID 76 (V): HA 4.563 4.563 4.657 -0.094 RESID 76 (V): CA 62.968 62.968 61.648 1.320 RESID 76 (V): CB 31.965 31.965 32.307 -0.342 RESID 76 (V): H 8.511 8.511 9.296 -0.785 RESID 77 (N): N 126.125 126.125 125.958 0.167 RESID 77 (N): HA 4.855 4.855 4.904 -0.049 RESID 77 (N): CA 52.072 52.072 52.899 -0.827 RESID 77 (N): CB 38.640 38.640 39.292 -0.652 RESID 77 (N): H 8.824 8.824 9.012 -0.188 RESID 78 (N): N 124.269 124.269 122.981 1.288 RESID 78 (N): HA 5.346 5.346 4.843 0.503 RESID 78 (N): CA 52.124 52.124 52.980 -0.856 RESID 78 (N): CB 36.948 36.948 36.810 0.138 RESID 78 (N): H 8.685 8.685 8.868 -0.183 RESID 79 (S): N 117.959 117.959 117.336 0.623 RESID 79 (S): HA 4.112 4.112 4.213 -0.101 RESID 79 (S): CA 62.669 62.669 61.087 1.582 RESID 79 (S): CB 63.727 63.727 63.417 0.310 RESID 79 (S): H 8.109 8.109 8.167 -0.058 RESID 80 (L): N 121.272 121.272 121.111 0.161 RESID 80 (L): HA 4.470 4.470 4.141 0.329 RESID 80 (L): CA 55.542 55.542 55.401 0.140 RESID 80 (L): CB 41.500 41.500 41.194 0.306 RESID 80 (L): H 7.947 7.947 7.906 0.041 RESID 81 (D): N 121.692 121.692 120.616 1.076 RESID 81 (D): HA 5.090 5.090 4.304 0.786 RESID 81 (D): CA 56.604 56.604 57.160 -0.556 RESID 81 (D): CB 40.300 40.300 41.029 -0.729 RESID 81 (D): H 8.294 8.294 7.770 0.524 RESID 82 (H): HA 4.455 4.455 4.431 0.024 RESID 82 (H): CA 57.900 57.900 57.961 -0.061 RESID 82 (H): CB 29.766 29.766 30.425 -0.659 RESID 83 (E): N 118.940 118.940 117.684 1.256 RESID 83 (E): HA 4.153 4.153 4.022 0.131 RESID 83 (E): CA 56.870 56.870 56.905 -0.035 RESID 83 (E): CB 32.422 32.422 31.112 1.310 RESID 83 (E): H 7.476 7.476 7.711 -0.235 RESID 84 (Y): N 119.225 119.225 118.301 0.924 RESID 84 (Y): HA 4.766 4.766 4.704 0.062 RESID 84 (Y): CA 54.923 54.923 56.696 -1.773 RESID 84 (Y): CB 41.224 41.224 39.890 1.334 RESID 84 (Y): H 8.207 8.207 7.943 0.264 RESID 85 (Q): N 119.667 119.667 121.034 -1.367 RESID 85 (Q): HA 4.798 4.798 4.558 0.240 RESID 85 (Q): CA 53.203 53.203 54.258 -1.055 RESID 85 (Q): CB 29.366 29.366 28.462 0.904 RESID 85 (Q): H 8.264 8.264 8.734 -0.470 RESID 86 (P): HA 4.422 4.422 4.406 0.016 RESID 86 (P): CA 62.611 62.611 63.901 -1.290 RESID 86 (P): CB 31.850 31.850 31.875 -0.025 RESID 87 (R): N 121.150 121.150 125.138 -3.988 RESID 87 (R): HA 4.405 4.405 4.503 -0.098 RESID 87 (R): CA 55.600 55.600 54.418 1.182 RESID 87 (R): CB 29.301 29.301 29.780 -0.479 RESID 87 (R): H 8.254 8.254 8.245 0.009 RESID 88 (P): HA 4.447 4.447 4.570 -0.123 RESID 88 (P): CA 62.979 62.979 62.666 0.313 RESID 88 (P): CB 32.270 32.270 32.139 0.131 RESID 89 (V): N 125.682 125.682 126.353 -0.671 RESID 89 (V): HA 3.501 3.501 3.573 -0.072 RESID 89 (V): CA 67.411 67.411 65.972 1.439 RESID 89 (V): CB 31.635 31.635 32.084 -0.449 RESID 89 (V): H 8.678 8.678 8.438 0.240 RESID 90 (E): N 117.092 117.092 118.413 -1.321 RESID 90 (E): HA 4.027 4.027 4.074 -0.047 RESID 90 (E): CA 60.015 60.015 59.310 0.705 RESID 90 (E): CB 28.633 28.633 28.824 -0.191 RESID 90 (E): H 9.318 9.318 8.880 0.438 RESID 91 (V): N 119.967 119.967 120.302 -0.335 RESID 91 (V): HA 3.864 3.864 3.793 0.071 RESID 91 (V): CA 65.000 65.000 65.751 -0.751 RESID 91 (V): CB 31.901 31.901 31.374 0.527 RESID 91 (V): H 7.153 7.153 7.779 -0.626 RESID 92 (I): N 122.669 122.669 121.919 0.750 RESID 92 (I): HA 3.310 3.310 3.728 -0.418 RESID 92 (I): CA 66.711 66.711 65.238 1.473 RESID 92 (I): CB 38.563 38.563 37.738 0.825 RESID 92 (I): H 8.004 8.004 7.337 0.667 RESID 93 (I): N 115.049 115.049 120.125 -5.076 RESID 93 (I): HA 3.532 3.532 3.659 -0.127 RESID 93 (I): CA 65.085 65.085 62.842 2.243 RESID 93 (I): CB 37.163 37.163 36.250 0.913 RESID 93 (I): H 8.305 8.305 8.138 0.167 RESID 94 (S): N 115.196 115.196 116.721 -1.525 RESID 94 (S): HA 4.101 4.101 4.132 -0.031 RESID 94 (S): CA 62.300 62.300 62.393 -0.093 RESID 94 (S): H 7.927 7.927 8.307 -0.380 RESID 95 (S): N 117.891 117.891 119.471 -1.580 RESID 95 (S): HA 4.209 4.209 4.174 0.035 RESID 95 (S): CA 62.100 62.100 62.277 -0.177 RESID 95 (S): CB 62.714 62.714 62.911 -0.197 RESID 95 (S): H 8.174 8.174 8.208 -0.034 RESID 96 (A): N 123.830 123.830 124.301 -0.471 RESID 96 (A): HA 3.891 3.891 4.040 -0.149 RESID 96 (A): CA 55.276 55.276 55.322 -0.046 RESID 96 (A): CB 19.948 19.948 18.302 1.646 RESID 96 (A): H 8.110 8.110 8.210 -0.100 RESID 97 (K): N 115.893 115.893 117.595 -1.702 RESID 97 (K): HA 3.808 3.808 3.971 -0.163 RESID 97 (K): CA 60.349 60.349 59.523 0.827 RESID 97 (K): CB 32.698 32.698 32.384 0.314 RESID 97 (K): H 8.218 8.218 8.066 0.152 RESID 98 (E): N 117.006 117.006 116.701 0.305 RESID 98 (E): HA 4.140 4.140 4.109 0.031 RESID 98 (E): CA 58.222 58.222 58.078 0.144 RESID 98 (E): CB 29.776 29.776 29.711 0.065 RESID 98 (E): H 7.474 7.474 8.009 -0.535 RESID 99 (M): N 114.572 114.572 117.113 -2.541 RESID 99 (M): HA 4.533 4.533 4.388 0.145 RESID 99 (M): CA 55.292 55.292 55.687 -0.395 RESID 99 (M): CB 33.777 33.777 33.383 0.394 RESID 99 (M): H 7.378 7.378 7.902 -0.524 RESID 100 (V): N 119.104 119.104 118.584 0.520 RESID 100 (V): HA 3.266 3.266 3.661 -0.395 RESID 100 (V): CA 66.047 66.047 65.323 0.724 RESID 100 (V): CB 31.325 31.325 30.988 0.337 RESID 100 (V): H 7.056 7.056 8.115 -1.059 RESID 101 (G): N 116.779 116.779 114.705 2.074 RESID 101 (G): CA 44.651 44.651 44.689 -0.038 RESID 101 (G): H 8.979 8.979 8.780 0.199 RESID 102 (Q): N 119.990 119.990 120.677 -0.687 RESID 102 (Q): HA 4.197 4.197 4.353 -0.156 RESID 102 (Q): C 174.994 174.994 175.272 -0.278 RESID 102 (Q): CA 56.663 56.663 55.560 1.103 RESID 102 (Q): CB 28.936 28.936 29.944 -1.008 RESID 102 (Q): H 8.103 8.103 8.065 0.038 RESID 103 (K): N 120.261 120.261 122.374 -2.113 RESID 103 (K): HA 5.266 5.266 4.990 0.276 RESID 103 (K): CA 54.642 54.642 55.350 -0.708 RESID 103 (K): CB 34.196 34.196 34.833 -0.637 RESID 103 (K): H 8.310 8.310 8.380 -0.070 RESID 104 (M): N 119.868 119.868 119.489 0.379 RESID 104 (M): HA 4.692 4.692 4.785 -0.093 RESID 104 (M): CA 54.276 54.276 54.271 0.005 RESID 104 (M): CB 36.831 36.831 37.131 -0.300 RESID 104 (M): H 8.556 8.556 8.668 -0.112 RESID 105 (K): N 120.932 120.932 120.109 0.823 RESID 105 (K): HA 4.366 4.366 4.137 0.229 RESID 105 (K): CA 57.100 57.100 57.221 -0.121 RESID 105 (K): CB 32.890 32.890 32.839 0.051 RESID 105 (K): H 8.257 8.257 8.340 -0.083 RESID 106 (Y): N 122.600 122.600 119.254 3.346 RESID 106 (Y): HA 4.418 4.418 4.508 -0.090 RESID 106 (Y): CA 56.726 56.726 58.885 -2.159 RESID 106 (Y): CB 38.561 38.561 38.596 -0.035 RESID 106 (Y): H 8.378 8.378 8.618 -0.240 RESID 107 (S): N 116.904 116.904 117.164 -0.260 RESID 107 (S): CA 56.717 56.717 58.876 -2.159 RESID 107 (S): CB 63.983 63.983 63.639 0.344 RESID 107 (S): H 8.044 8.044 7.789 0.255 RESID 109 (V): HA 4.013 4.013 3.716 0.297 RESID 109 (V): CA 64.307 64.307 62.249 2.058 RESID 109 (V): CB 32.000 32.000 30.990 1.010 RESID 111 (R): HA 4.372 4.372 3.742 0.630 RESID 111 (R): CA 57.100 57.100 58.565 -1.465 RESID 111 (R): CB 28.110 28.110 29.536 -1.426 RESID 113 (C): HA 4.488 4.488 4.186 0.302 RESID 113 (C): CA 61.609 61.609 63.768 -2.159 RESID 113 (C): CB 26.800 26.800 27.485 -0.685 RESID 114 (E): N 125.287 125.287 121.857 3.430 RESID 114 (E): HA 3.439 3.439 3.328 0.111 RESID 114 (E): CA 58.669 58.669 59.390 -0.721 RESID 114 (E): CB 30.058 30.058 28.434 1.624 RESID 114 (E): H 7.720 7.720 7.574 0.146 RESID 115 (H): N 119.008 119.008 117.835 1.173 RESID 115 (H): HA 4.397 4.397 4.255 0.142 RESID 115 (H): CA 58.460 58.460 57.762 0.698 RESID 115 (H): CB 30.061 30.061 29.817 0.244 RESID 115 (H): H 8.051 8.051 7.896 0.155 RESID 116 (F): N 117.059 117.059 121.429 -4.370 RESID 116 (F): HA 4.348 4.348 4.146 0.202 RESID 116 (F): CA 61.077 61.077 60.697 0.380 RESID 116 (F): CB 39.598 39.598 38.950 0.648 RESID 116 (F): H 8.168 8.168 8.106 0.062 RESID 117 (V): N 107.857 107.857 115.346 -7.489 RESID 117 (V): HA 3.865 3.865 3.206 0.659 RESID 117 (V): CA 64.591 64.591 65.325 -0.734 RESID 117 (V): CB 30.573 30.573 31.619 -1.046 RESID 117 (V): H 7.080 7.080 8.193 -1.113 RESID 118 (T): N 117.382 117.382 114.173 3.209 RESID 118 (T): HA 4.046 4.046 3.962 0.084 RESID 118 (T): CA 66.745 66.745 66.152 0.593 RESID 118 (T): CB 68.185 68.185 68.400 -0.215 RESID 118 (T): H 8.465 8.465 8.300 0.165 RESID 119 (Q): N 121.900 121.900 121.171 0.729 RESID 119 (Q): HA 3.885 3.885 4.161 -0.276 RESID 119 (Q): CA 59.002 59.002 58.527 0.475 RESID 119 (Q): CB 27.611 27.611 28.402 -0.791 RESID 119 (Q): H 8.074 8.074 7.554 0.520 RESID 120 (L): N 117.899 117.899 118.558 -0.659 RESID 120 (L): HA 3.835 3.835 3.914 -0.079 RESID 120 (L): CA 57.427 57.427 57.562 -0.135 RESID 120 (L): CB 42.234 42.234 41.411 0.823 RESID 120 (L): H 6.829 6.829 7.650 -0.821 RESID 121 (R): N 117.250 117.250 118.390 -1.140 RESID 121 (R): HA 3.920 3.920 4.125 -0.205 RESID 121 (R): CA 59.043 59.043 58.579 0.464 RESID 121 (R): CB 30.256 30.256 30.527 -0.271 RESID 121 (R): H 7.677 7.677 7.400 0.277 RESID 122 (Y): N 111.508 111.508 119.913 -8.405 RESID 122 (Y): HA 4.640 4.640 4.145 0.495 RESID 122 (Y): CA 58.522 58.522 60.142 -1.620 RESID 122 (Y): CB 39.674 39.674 38.604 1.070 RESID 122 (Y): H 8.114 8.114 8.614 -0.500 RESID 123 (G): N 109.399 109.399 105.713 3.686 RESID 123 (G): CA 45.341 45.341 44.327 1.014 RESID 123 (G): H 8.032 8.032 7.553 0.479 RESID 124 (K): N 117.936 117.936 120.326 -2.390 RESID 124 (K): HA 4.352 4.352 3.947 0.405 RESID 124 (K): CA 55.200 55.200 56.307 -1.107 RESID 124 (K): CB 33.998 33.998 32.476 1.522 RESID 124 (K): H 7.402 7.402 7.158 0.244 N HA C CA CB H RESID 4 (P): ----- -0.005 ----- 0.676 -0.316 ----- RESID 5 (H): ----- 0.058 ----- -0.857 0.357 -1.078 RESID 6 (Q): ----- -0.215 ----- 0.041 -1.830 ----- RESID 7 (E): 0.982 -0.262 ----- 0.673 -1.655 -0.251 RESID 8 (P): ----- -0.341 ----- -0.233 -1.285 ----- RESID 9 (K): 1.837 -0.120 ----- 0.876 -1.249 0.229 RESID 10 (P): ----- -0.435 ----- 0.904 -0.027 ----- RESID 11 (G): -1.598 ----- ----- -0.004 ----- 0.245 RESID 12 (D): -2.487 -0.192 ----- 0.237 1.294 0.213 RESID 13 (L): -2.362 0.007 ----- -0.526 -1.332 -0.088 RESID 14 (I): -3.332 -0.236 ----- -2.226 -0.724 -0.144 RESID 15 (E): 1.394 -1.502 ----- -0.001 -1.146 -0.740 RESID 16 (I): 0.022 -0.608 ----- 0.679 -0.167 -0.136 RESID 17 (F): -1.150 -0.131 ----- 1.461 0.365 -0.570 RESID 18 (R): 3.916 0.398 ----- -0.612 -0.843 0.146 RESID 19 (L): -1.350 0.206 ----- 0.348 -1.790 -0.402 RESID 20 (G): 3.144 ----- ----- 1.051 ----- 0.313 RESID 21 (Y): -8.359 0.280 ----- -1.233 -0.278 -0.895 RESID 22 (E): -3.832 0.917 ----- -0.191 1.934 -0.346 RESID 23 (H): 4.918 0.775 ----- -0.297 1.100 0.663 RESID 24 (W): 5.481 0.085 ----- -0.394 -1.701 -1.196 RESID 25 (A): 0.199 -0.223 ----- -0.709 -0.358 0.153 RESID 26 (L): -0.245 -0.083 ----- 0.708 1.506 -0.158 RESID 27 (Y): -0.874 0.112 ----- 2.099 -1.024 0.675 RESID 28 (I): -2.484 0.288 ----- 0.705 0.381 0.261 RESID 29 (G): ----- ----- ----- -1.392 ----- -0.355 RESID 30 (D): ----- -0.226 ----- 2.037 0.093 -1.066 RESID 31 (G): 18.321 ----- ----- -0.017 ----- 0.402 RESID 32 (Y): -0.373 -0.167 ----- 0.689 1.181 0.140 RESID 33 (V): -3.827 0.184 ----- -2.070 -0.520 -0.160 RESID 34 (I): -2.346 0.238 ----- 0.296 0.659 0.067 RESID 35 (H): 2.470 -0.188 ----- -0.626 2.875 -0.012 RESID 36 (L): 3.427 -0.690 ----- -0.077 -3.087 0.035 RESID 37 (A): 4.692 -0.599 ----- 0.615 0.483 -0.688 RESID 38 (P): ----- -0.564 ----- -1.315 -0.975 ----- RESID 39 (P): ----- -0.136 ----- 0.702 -1.772 ----- RESID 40 (S): 0.525 -0.395 ----- 1.859 -1.426 -0.577 RESID 41 (E): -2.395 0.018 ----- -0.471 0.320 -0.103 RESID 42 (Y): -2.806 0.127 ----- 0.996 1.185 0.023 RESID 43 (P): ----- 0.124 ----- 0.866 -1.093 ----- RESID 44 (G): 0.878 ----- ----- -0.012 ----- -0.729 RESID 45 (A): -0.272 -0.040 ----- -0.049 0.003 -0.302 RESID 46 (G): 0.984 ----- ----- 1.052 ----- 0.421 RESID 48 (S): -0.618 0.234 ----- ----- ----- 0.243 RESID 49 (S): ----- -0.476 ----- 3.173 -0.412 ----- RESID 50 (V): 0.029 -0.092 ----- -1.746 1.117 -0.650 RESID 51 (F): 4.470 -0.015 ----- -1.576 0.935 0.104 RESID 52 (S): 2.514 -0.029 -0.351 -1.762 -0.475 0.029 RESID 53 (V): -0.907 -0.163 ----- 1.377 -0.901 0.095 RESID 54 (L): -5.499 -0.228 ----- -0.466 -0.050 -0.314 RESID 55 (S): 0.806 0.028 ----- -0.510 1.253 -0.011 RESID 56 (N): ----- -0.192 ----- 0.017 -1.095 ----- RESID 57 (S): -2.371 1.065 ----- 0.509 1.462 -0.107 RESID 58 (A): 3.887 -0.185 ----- 0.341 1.630 0.648 RESID 59 (E): 0.058 0.024 ----- -0.720 -0.271 0.106 RESID 60 (V): -0.087 0.202 ----- -0.533 -0.718 -0.410 RESID 61 (K): 3.697 0.196 ----- 1.350 0.616 0.245 RESID 62 (R): 1.028 0.324 ----- -0.632 -0.237 0.162 RESID 63 (E): 0.794 0.118 ----- 0.004 2.743 -0.214 RESID 64 (R): 1.772 0.012 ----- -0.389 -0.726 0.561 RESID 65 (L): -1.572 -0.258 ----- -0.255 -0.267 0.227 RESID 66 (E): -2.656 0.127 ----- -0.152 0.496 0.584 RESID 67 (D): -0.203 0.085 ----- 0.109 -0.020 -1.369 RESID 68 (V): 1.520 -0.073 ----- 0.108 -0.082 -0.500 RESID 69 (V): 3.824 -0.245 ----- 2.338 0.868 0.232 RESID 70 (G): -3.771 ----- ----- 1.155 ----- -0.719 RESID 71 (G): 0.922 ----- ----- 0.582 ----- 0.381 RESID 72 (C): -0.097 0.037 ----- 0.450 0.644 0.103 RESID 73 (C): -2.616 0.012 ----- -0.268 -0.474 0.209 RESID 74 (Y): 0.634 -0.219 ----- -0.936 0.739 -0.180 RESID 75 (R): -2.396 -0.044 ----- -0.890 -0.395 -0.359 RESID 76 (V): 1.575 -0.094 ----- 1.320 -0.342 -0.785 RESID 77 (N): 0.167 -0.049 ----- -0.827 -0.652 -0.188 RESID 78 (N): 1.288 0.503 ----- -0.856 0.138 -0.183 RESID 79 (S): 0.623 -0.101 ----- 1.582 0.310 -0.058 RESID 80 (L): 0.161 0.329 ----- 0.140 0.306 0.041 RESID 81 (D): 1.076 0.786 ----- -0.556 -0.729 0.524 RESID 82 (H): ----- 0.024 ----- -0.061 -0.659 ----- RESID 83 (E): 1.256 0.131 ----- -0.035 1.310 -0.235 RESID 84 (Y): 0.924 0.062 ----- -1.773 1.334 0.264 RESID 85 (Q): -1.367 0.240 ----- -1.055 0.904 -0.470 RESID 86 (P): ----- 0.016 ----- -1.290 -0.025 ----- RESID 87 (R): -3.988 -0.098 ----- 1.182 -0.479 0.009 RESID 88 (P): ----- -0.123 ----- 0.313 0.131 ----- RESID 89 (V): -0.671 -0.072 ----- 1.439 -0.449 0.240 RESID 90 (E): -1.321 -0.047 ----- 0.705 -0.191 0.438 RESID 91 (V): -0.335 0.071 ----- -0.751 0.527 -0.626 RESID 92 (I): 0.750 -0.418 ----- 1.473 0.825 0.667 RESID 93 (I): -5.076 -0.127 ----- 2.243 0.913 0.167 RESID 94 (S): -1.525 -0.031 ----- -0.093 ----- -0.380 RESID 95 (S): -1.580 0.035 ----- -0.177 -0.197 -0.034 RESID 96 (A): -0.471 -0.149 ----- -0.046 1.646 -0.100 RESID 97 (K): -1.702 -0.163 ----- 0.827 0.314 0.152 RESID 98 (E): 0.305 0.031 ----- 0.144 0.065 -0.535 RESID 99 (M): -2.541 0.145 ----- -0.395 0.394 -0.524 RESID 100 (V): 0.520 -0.395 ----- 0.724 0.337 -1.059 RESID 101 (G): 2.074 ----- ----- -0.038 ----- 0.199 RESID 102 (Q): -0.687 -0.156 -0.278 1.103 -1.008 0.038 RESID 103 (K): -2.113 0.276 ----- -0.708 -0.637 -0.070 RESID 104 (M): 0.379 -0.093 ----- 0.005 -0.300 -0.112 RESID 105 (K): 0.823 0.229 ----- -0.121 0.051 -0.083 RESID 106 (Y): 3.346 -0.090 ----- -2.159 -0.035 -0.240 RESID 107 (S): -0.260 ----- ----- -2.159 0.344 0.255 RESID 109 (V): ----- 0.297 ----- 2.058 1.010 ----- RESID 111 (R): ----- 0.630 ----- -1.465 -1.426 ----- RESID 113 (C): ----- 0.302 ----- -2.159 -0.685 ----- RESID 114 (E): 3.430 0.111 ----- -0.721 1.624 0.146 RESID 115 (H): 1.173 0.142 ----- 0.698 0.244 0.155 RESID 116 (F): -4.370 0.202 ----- 0.380 0.648 0.062 RESID 117 (V): -7.489 0.659 ----- -0.734 -1.046 -1.113 RESID 118 (T): 3.209 0.084 ----- 0.593 -0.215 0.165 RESID 119 (Q): 0.729 -0.276 ----- 0.475 -0.791 0.520 RESID 120 (L): -0.659 -0.079 ----- -0.135 0.823 -0.821 RESID 121 (R): -1.140 -0.205 ----- 0.464 -0.271 0.277 RESID 122 (Y): -8.405 0.495 ----- -1.620 1.070 -0.500 RESID 123 (G): 3.686 ----- ----- 1.014 ----- 0.479 RESID 124 (K): -2.390 0.405 ----- -1.107 1.522 0.244 DATA CS_STAT_INFO N RMS: 3.265 ppm Count: 100 Average Difference: 0.082 +/- 3.280 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 125 Average Difference: -0.046 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.317 ppm Count: 2 Average Difference: 0.314 +/- 0.052 ppm DATA CS_STAT_INFO CA RMS: 1.065 ppm Count: 117 Average Difference: -0.056 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 1.007 ppm Count: 106 Average Difference: -0.024 +/- 1.012 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 103 Average Difference: 0.104 +/- 0.453 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (S): N 113.812 113.812 116.272 -2.460 RESID 3 (S): HA 4.697 4.697 4.627 0.070 RESID 3 (S): CA 58.996 58.996 57.115 1.881 RESID 3 (S): CB 63.800 63.800 63.178 0.622 RESID 3 (S): H 7.587 7.587 8.169 -0.582 RESID 4 (P): HA 4.413 4.413 4.606 -0.193 RESID 4 (P): CA 63.354 63.354 63.907 -0.553 RESID 4 (P): CB 31.900 31.900 31.948 -0.048 RESID 5 (H): HA 4.557 4.557 4.716 -0.159 RESID 5 (H): CA 56.230 56.230 55.864 0.366 RESID 5 (H): CB 30.500 30.500 31.190 -0.690 RESID 5 (H): H 6.984 6.984 8.236 -1.252 RESID 6 (Q): HA 4.288 4.288 4.336 -0.048 RESID 6 (Q): CA 55.174 55.174 56.347 -1.173 RESID 6 (Q): CB 30.042 30.042 29.213 0.829 RESID 7 (E): N 124.477 124.477 122.700 1.777 RESID 7 (E): HA 4.489 4.489 4.686 -0.197 RESID 7 (E): CA 54.111 54.111 53.834 0.277 RESID 7 (E): CB 29.912 29.912 31.660 -1.748 RESID 7 (E): H 8.353 8.353 8.350 0.003 RESID 8 (P): HA 4.344 4.344 4.575 -0.231 RESID 8 (P): CA 62.398 62.398 62.026 0.372 RESID 8 (P): CB 31.400 31.400 32.228 -0.828 RESID 9 (K): N 122.328 122.328 119.784 2.544 RESID 9 (K): HA 4.873 4.873 4.955 -0.082 RESID 9 (K): CA 53.151 53.151 52.873 0.278 RESID 9 (K): CB 32.139 32.139 33.770 -1.631 RESID 9 (K): H 9.336 9.336 8.869 0.467 RESID 10 (P): HA 3.923 3.923 4.281 -0.358 RESID 10 (P): CA 64.534 64.534 64.613 -0.079 RESID 10 (P): CB 31.629 31.629 31.518 0.111 RESID 11 (G): N 112.758 112.758 114.669 -1.911 RESID 11 (G): CA 45.182 45.182 44.912 0.270 RESID 11 (G): H 9.359 9.359 9.133 0.226 RESID 12 (D): N 120.500 120.500 121.743 -1.243 RESID 12 (D): HA 4.870 4.870 4.886 -0.016 RESID 12 (D): CA 55.211 55.211 54.775 0.436 RESID 12 (D): CB 42.946 42.946 41.344 1.602 RESID 12 (D): H 8.277 8.277 7.989 0.288 RESID 13 (L): N 119.594 119.594 122.919 -3.325 RESID 13 (L): HA 4.977 4.977 4.967 0.010 RESID 13 (L): CA 53.989 53.989 54.264 -0.275 RESID 13 (L): CB 41.198 41.198 41.535 -0.337 RESID 13 (L): H 9.103 9.103 9.233 -0.130 RESID 14 (I): N 121.352 121.352 124.582 -3.230 RESID 14 (I): HA 4.610 4.610 4.837 -0.227 RESID 14 (I): CA 58.178 58.178 60.196 -2.018 RESID 14 (I): CB 39.213 39.213 40.260 -1.047 RESID 14 (I): H 9.221 9.221 9.417 -0.196 RESID 15 (E): N 129.555 129.555 125.894 3.661 RESID 15 (E): HA 3.218 3.218 4.720 -1.502 RESID 15 (E): CA 54.448 54.448 54.188 0.260 RESID 15 (E): CB 31.783 31.783 31.983 -0.200 RESID 15 (E): H 8.625 8.625 9.237 -0.612 RESID 16 (I): N 125.258 125.258 120.989 4.269 RESID 16 (I): HA 4.109 4.109 4.634 -0.525 RESID 16 (I): CA 60.500 60.500 59.730 0.770 RESID 16 (I): CB 40.401 40.401 42.265 -1.864 RESID 16 (I): H 8.557 8.557 8.422 0.135 RESID 17 (F): N 127.058 127.058 126.053 1.005 RESID 17 (F): HA 4.502 4.502 4.777 -0.275 RESID 17 (F): CA 58.939 58.939 56.463 2.476 RESID 17 (F): CB 37.496 37.496 38.558 -1.062 RESID 17 (F): H 8.500 8.500 9.069 -0.569 RESID 18 (R): N 124.569 124.569 121.373 3.196 RESID 18 (R): HA 4.650 4.650 4.335 0.315 RESID 18 (R): CA 54.596 54.596 54.622 -0.026 RESID 18 (R): CB 30.206 30.206 31.183 -0.978 RESID 18 (R): H 7.686 7.686 7.999 -0.313 RESID 19 (L): N 121.049 121.049 123.007 -1.958 RESID 19 (L): HA 4.424 4.424 4.223 0.201 RESID 19 (L): CA 56.123 56.123 55.887 0.236 RESID 19 (L): CB 40.296 40.296 41.339 -1.043 RESID 19 (L): H 8.103 8.103 8.618 -0.515 RESID 20 (G): N 115.623 115.623 114.593 1.030 RESID 20 (G): CA 45.736 45.736 45.002 0.734 RESID 20 (G): H 8.686 8.686 8.884 -0.198 RESID 21 (Y): N 115.905 115.905 116.068 -0.163 RESID 21 (Y): HA 4.760 4.760 4.848 -0.088 RESID 21 (Y): CA 56.507 56.507 55.559 0.949 RESID 21 (Y): CB 38.631 38.631 39.307 -0.676 RESID 21 (Y): H 7.433 7.433 7.743 -0.310 RESID 22 (E): N 116.649 116.649 122.618 -5.969 RESID 22 (E): HA 5.160 5.160 4.670 0.490 RESID 22 (E): CA 56.255 56.255 55.885 0.370 RESID 22 (E): CB 32.167 32.167 30.818 1.349 RESID 22 (E): H 8.139 8.139 8.560 -0.421 RESID 23 (H): N 122.171 122.171 118.566 3.605 RESID 23 (H): HA 5.588 5.588 4.927 0.661 RESID 23 (H): CA 54.161 54.161 55.511 -1.350 RESID 23 (H): CB 34.370 34.370 33.279 1.091 RESID 23 (H): H 8.943 8.943 8.272 0.671 RESID 24 (W): N 124.412 124.412 120.777 3.635 RESID 24 (W): HA 5.697 5.697 5.531 0.166 RESID 24 (W): CA 55.906 55.906 55.965 -0.059 RESID 24 (W): CB 33.156 33.156 34.724 -1.568 RESID 24 (W): H 6.764 6.764 7.555 -0.791 RESID 25 (A): N 121.149 121.149 120.125 1.024 RESID 25 (A): HA 4.861 4.861 5.053 -0.192 RESID 25 (A): CA 50.352 50.352 51.094 -0.742 RESID 25 (A): CB 22.953 22.953 23.337 -0.384 RESID 25 (A): H 9.336 9.336 9.224 0.112 RESID 26 (L): N 122.472 122.472 123.158 -0.686 RESID 26 (L): HA 5.260 5.260 5.254 0.006 RESID 26 (L): CA 53.641 53.641 52.900 0.741 RESID 26 (L): CB 45.421 45.421 43.724 1.697 RESID 26 (L): H 8.835 8.835 8.976 -0.141 RESID 27 (Y): N 128.215 128.215 129.134 -0.919 RESID 27 (Y): HA 4.752 4.752 4.725 0.027 RESID 27 (Y): CA 59.802 59.802 58.340 1.462 RESID 27 (Y): CB 38.670 38.670 39.867 -1.197 RESID 27 (Y): H 9.750 9.750 9.246 0.504 RESID 28 (I): N 119.796 119.796 122.199 -2.403 RESID 28 (I): HA 4.573 4.573 4.482 0.091 RESID 28 (I): CA 60.818 60.818 60.268 0.550 RESID 28 (I): CB 38.900 38.900 38.860 0.040 RESID 28 (I): H 8.196 8.196 7.999 0.197 RESID 29 (G): CA 44.000 44.000 44.255 -0.255 RESID 29 (G): H 6.584 6.584 6.568 0.016 RESID 30 (D): HA 4.422 4.422 4.349 0.073 RESID 30 (D): CA 55.640 55.640 55.112 0.528 RESID 30 (D): CB 40.253 40.253 40.124 0.129 RESID 30 (D): H 6.837 6.837 8.889 -2.052 RESID 31 (G): N 124.953 124.953 102.243 22.710 RESID 31 (G): CA 45.538 45.538 45.147 0.391 RESID 31 (G): H 8.120 8.120 8.030 0.090 RESID 32 (Y): N 120.196 120.196 120.290 -0.094 RESID 32 (Y): HA 4.930 4.930 5.031 -0.101 RESID 32 (Y): CA 58.788 58.788 58.118 0.670 RESID 32 (Y): CB 41.995 41.995 40.521 1.474 RESID 32 (Y): H 7.843 7.843 7.644 0.199 RESID 33 (V): N 109.892 109.892 114.287 -4.395 RESID 33 (V): HA 5.466 5.466 5.106 0.360 RESID 33 (V): CA 57.460 57.460 59.997 -2.537 RESID 33 (V): CB 35.157 35.157 35.913 -0.756 RESID 33 (V): H 9.242 9.242 9.288 -0.046 RESID 34 (I): N 119.424 119.424 121.518 -2.094 RESID 34 (I): HA 5.555 5.555 5.408 0.147 RESID 34 (I): CA 60.331 60.331 59.927 0.404 RESID 34 (I): CB 40.932 40.932 41.086 -0.154 RESID 34 (I): H 9.084 9.084 8.955 0.129 RESID 35 (H): N 123.118 123.118 121.219 1.899 RESID 35 (H): HA 5.158 5.158 5.235 -0.077 RESID 35 (H): CA 54.218 54.218 54.649 -0.431 RESID 35 (H): CB 35.000 35.000 33.267 1.733 RESID 35 (H): H 9.110 9.110 9.488 -0.378 RESID 36 (L): N 123.704 123.704 123.019 0.685 RESID 36 (L): HA 4.084 4.084 4.711 -0.627 RESID 36 (L): CA 53.682 53.682 53.024 0.658 RESID 36 (L): CB 41.631 41.631 44.214 -2.583 RESID 36 (L): H 8.991 8.991 8.015 0.976 RESID 37 (A): N 129.765 129.765 129.925 -0.160 RESID 37 (A): HA 4.327 4.327 5.153 -0.826 RESID 37 (A): CA 49.698 49.698 48.917 0.781 RESID 37 (A): CB 19.428 19.428 19.609 -0.181 RESID 37 (A): H 8.050 8.050 8.809 -0.759 RESID 38 (P): HA 4.004 4.004 4.802 -0.798 RESID 38 (P): CA 60.800 60.800 61.281 -0.481 RESID 38 (P): CB 30.528 30.528 31.436 -0.908 RESID 39 (P): HA 4.374 4.374 4.706 -0.332 RESID 39 (P): CA 62.900 62.900 62.589 0.311 RESID 39 (P): CB 32.000 32.000 32.434 -0.433 RESID 40 (S): N 114.906 114.906 116.679 -1.773 RESID 40 (S): HA 4.326 4.326 4.280 0.046 RESID 40 (S): CA 58.700 58.700 60.912 -2.212 RESID 40 (S): CB 64.004 64.004 63.589 0.415 RESID 40 (S): H 8.184 8.184 8.800 -0.616 RESID 41 (E): N 121.221 121.221 119.871 1.350 RESID 41 (E): HA 4.261 4.261 4.063 0.198 RESID 41 (E): CA 56.424 56.424 55.450 0.974 RESID 41 (E): CB 30.514 30.514 30.315 0.199 RESID 41 (E): H 8.401 8.401 7.748 0.653 RESID 42 (Y): N 121.900 121.900 122.282 -0.382 RESID 42 (Y): HA 4.780 4.780 5.067 -0.287 RESID 42 (Y): CA 55.700 55.700 54.358 1.341 RESID 42 (Y): CB 38.400 38.400 36.756 1.644 RESID 42 (Y): H 8.117 8.117 7.766 0.351 RESID 43 (P): HA 4.403 4.403 4.153 0.250 RESID 43 (P): CA 63.480 63.480 63.313 0.167 RESID 43 (P): CB 31.800 31.800 31.879 -0.079 RESID 44 (G): N 109.030 109.030 108.929 0.101 RESID 44 (G): CA 45.244 45.244 45.078 0.166 RESID 44 (G): H 8.001 8.001 8.526 -0.525 RESID 45 (A): N 123.500 123.500 123.038 0.462 RESID 45 (A): HA 4.312 4.312 4.281 0.031 RESID 45 (A): CA 52.853 52.853 52.904 -0.051 RESID 45 (A): CB 19.322 19.322 19.053 0.269 RESID 45 (A): H 8.082 8.082 7.833 0.249 RESID 46 (G): N 108.151 108.151 105.879 2.272 RESID 46 (G): CA 45.460 45.460 45.282 0.178 RESID 46 (G): H 8.408 8.408 7.821 0.587 RESID 48 (S): N 116.904 116.904 121.640 -4.736 RESID 48 (S): HA 4.700 4.700 4.459 0.241 RESID 48 (S): H 8.044 8.044 8.921 -0.877 RESID 49 (S): HA 4.456 4.456 4.088 0.368 RESID 49 (S): CA 58.713 58.713 61.164 -2.451 RESID 49 (S): CB 64.000 64.000 62.576 1.424 RESID 50 (V): N 120.352 120.352 116.612 3.740 RESID 50 (V): HA 4.033 4.033 3.640 0.393 RESID 50 (V): CA 62.816 62.816 65.037 -2.221 RESID 50 (V): CB 32.416 32.416 31.295 1.121 RESID 50 (V): H 7.890 7.890 7.974 -0.084 RESID 51 (F): N 121.600 121.600 119.239 2.361 RESID 51 (F): HA 4.576 4.576 4.702 -0.126 RESID 51 (F): CA 58.198 58.198 60.163 -1.965 RESID 51 (F): CB 39.470 39.470 39.413 0.057 RESID 51 (F): H 7.989 7.989 7.767 0.222 RESID 52 (S): N 116.521 116.521 117.786 -1.265 RESID 52 (S): HA 4.429 4.429 4.260 0.169 RESID 52 (S): C 174.445 174.445 176.406 -1.961 RESID 52 (S): CA 58.365 58.365 61.832 -3.467 RESID 52 (S): CB 64.018 64.018 63.155 0.863 RESID 52 (S): H 8.018 8.018 8.631 -0.613 RESID 53 (V): N 120.571 120.571 119.088 1.483 RESID 53 (V): HA 4.103 4.103 3.718 0.385 RESID 53 (V): CA 62.979 62.979 65.587 -2.607 RESID 53 (V): CB 32.416 32.416 31.252 1.165 RESID 53 (V): H 7.959 7.959 8.371 -0.412 RESID 54 (L): N 123.703 123.703 118.880 4.823 RESID 54 (L): HA 4.366 4.366 4.257 0.109 RESID 54 (L): CA 55.500 55.500 56.310 -0.810 RESID 54 (L): CB 42.293 42.293 42.156 0.137 RESID 54 (L): H 8.095 8.095 8.000 0.095 RESID 55 (S): N 115.309 115.309 113.686 1.623 RESID 55 (S): HA 4.399 4.399 4.595 -0.196 RESID 55 (S): CA 58.365 58.365 58.635 -0.270 RESID 55 (S): CB 64.110 64.110 65.298 -1.188 RESID 55 (S): H 8.063 8.063 8.242 -0.179 RESID 56 (N): HA 4.918 4.918 4.681 0.237 RESID 56 (N): CA 53.151 53.151 53.533 -0.382 RESID 56 (N): CB 39.339 39.339 39.443 -0.104 RESID 57 (S): N 115.102 115.102 113.537 1.565 RESID 57 (S): HA 4.694 4.694 4.548 0.146 RESID 57 (S): CA 58.307 58.307 57.728 0.579 RESID 57 (S): CB 64.838 64.838 65.947 -1.109 RESID 57 (S): H 8.065 8.065 8.050 0.015 RESID 58 (A): N 125.610 125.610 122.423 3.187 RESID 58 (A): HA 4.494 4.494 4.989 -0.495 RESID 58 (A): CA 51.281 51.281 50.613 0.668 RESID 58 (A): CB 22.479 22.479 21.182 1.297 RESID 58 (A): H 8.548 8.548 8.395 0.153 RESID 59 (E): N 120.190 120.190 121.993 -1.803 RESID 59 (E): HA 5.033 5.033 4.996 0.037 RESID 59 (E): CA 54.004 54.004 54.767 -0.763 RESID 59 (E): CB 34.292 34.292 34.534 -0.242 RESID 59 (E): H 8.116 8.116 8.159 -0.043 RESID 60 (V): N 125.380 125.380 126.204 -0.824 RESID 60 (V): HA 4.338 4.338 4.145 0.193 RESID 60 (V): CA 62.784 62.784 63.116 -0.332 RESID 60 (V): CB 30.756 30.756 31.454 -0.698 RESID 60 (V): H 8.531 8.531 8.899 -0.368 RESID 61 (K): N 129.548 129.548 126.179 3.369 RESID 61 (K): HA 4.900 4.900 4.732 0.168 RESID 61 (K): CA 55.584 55.584 54.430 1.154 RESID 61 (K): CB 38.034 38.034 37.228 0.806 RESID 61 (K): H 9.068 9.068 8.854 0.214 RESID 62 (R): N 123.653 123.653 123.129 0.524 RESID 62 (R): HA 5.702 5.702 5.410 0.292 RESID 62 (R): CA 54.386 54.386 55.013 -0.627 RESID 62 (R): CB 31.958 31.958 32.495 -0.537 RESID 62 (R): H 8.749 8.749 8.614 0.135 RESID 63 (E): N 125.033 125.033 123.452 1.581 RESID 63 (E): HA 4.998 4.998 4.745 0.253 RESID 63 (E): CA 54.878 54.878 54.950 -0.072 RESID 63 (E): CB 36.983 36.983 33.779 3.204 RESID 63 (E): H 8.973 8.973 9.100 -0.127 RESID 64 (R): N 121.855 121.855 120.235 1.620 RESID 64 (R): HA 3.900 3.900 4.121 -0.221 RESID 64 (R): CA 56.900 56.900 57.135 -0.235 RESID 64 (R): CB 29.546 29.546 30.430 -0.884 RESID 64 (R): H 9.273 9.273 8.714 0.559 RESID 65 (L): N 124.611 124.611 126.337 -1.726 RESID 65 (L): HA 3.570 3.570 3.796 -0.226 RESID 65 (L): CA 59.010 59.010 59.274 -0.264 RESID 65 (L): CB 41.723 41.723 42.009 -0.286 RESID 65 (L): H 8.823 8.823 8.782 0.041 RESID 66 (E): N 115.188 115.188 118.411 -3.223 RESID 66 (E): HA 3.835 3.835 3.760 0.075 RESID 66 (E): CA 59.654 59.654 59.993 -0.339 RESID 66 (E): CB 29.160 29.160 28.836 0.324 RESID 66 (E): H 9.360 9.360 8.817 0.543 RESID 67 (D): N 118.590 118.590 118.365 0.225 RESID 67 (D): HA 4.460 4.460 4.399 0.061 RESID 67 (D): CA 56.567 56.567 56.801 -0.234 RESID 67 (D): CB 40.670 40.670 40.475 0.195 RESID 67 (D): H 6.806 6.806 8.345 -1.539 RESID 68 (V): N 119.985 119.985 119.114 0.871 RESID 68 (V): HA 3.616 3.616 3.694 -0.078 RESID 68 (V): CA 65.070 65.070 65.521 -0.451 RESID 68 (V): CB 32.167 32.167 31.816 0.351 RESID 68 (V): H 7.414 7.414 8.040 -0.626 RESID 69 (V): N 116.972 116.972 114.828 2.144 RESID 69 (V): HA 3.502 3.502 3.690 -0.188 RESID 69 (V): CA 65.337 65.337 63.251 2.086 RESID 69 (V): CB 32.036 32.036 31.371 0.665 RESID 69 (V): H 8.261 8.261 8.177 0.084 RESID 70 (G): N 107.311 107.311 110.312 -3.001 RESID 70 (G): CA 47.610 47.610 46.500 1.110 RESID 70 (G): H 7.395 7.395 8.417 -1.022 RESID 71 (G): N 110.582 110.582 110.604 -0.022 RESID 71 (G): CA 45.176 45.176 44.541 0.635 RESID 71 (G): H 8.831 8.831 8.492 0.339 RESID 72 (C): N 118.742 118.742 118.689 0.053 RESID 72 (C): HA 4.498 4.498 4.407 0.091 RESID 72 (C): CA 60.154 60.154 59.919 0.235 RESID 72 (C): CB 29.295 29.295 28.452 0.843 RESID 72 (C): H 7.613 7.613 7.628 -0.015 RESID 73 (C): N 120.205 120.205 123.049 -2.844 RESID 73 (C): HA 4.531 4.531 4.507 0.024 RESID 73 (C): CA 59.792 59.792 59.727 0.065 RESID 73 (C): CB 28.046 28.046 28.700 -0.654 RESID 73 (C): H 9.007 9.007 8.614 0.393 RESID 74 (Y): N 119.008 119.008 120.153 -1.145 RESID 74 (Y): HA 5.597 5.597 5.537 0.060 RESID 74 (Y): CA 55.590 55.590 56.562 -0.972 RESID 74 (Y): CB 41.876 41.876 41.172 0.704 RESID 74 (Y): H 8.141 8.141 8.125 0.016 RESID 75 (R): N 115.457 115.457 117.608 -2.151 RESID 75 (R): HA 4.639 4.639 4.632 0.007 RESID 75 (R): CA 53.995 53.995 54.923 -0.928 RESID 75 (R): CB 33.235 33.235 33.517 -0.282 RESID 75 (R): H 9.008 9.008 9.077 -0.069 RESID 76 (V): N 123.071 123.071 121.774 1.297 RESID 76 (V): HA 4.563 4.563 4.504 0.059 RESID 76 (V): CA 62.968 62.968 61.941 1.027 RESID 76 (V): CB 31.965 31.965 32.157 -0.192 RESID 76 (V): H 8.511 8.511 9.253 -0.742 RESID 77 (N): N 126.125 126.125 126.024 0.101 RESID 77 (N): HA 4.855 4.855 4.859 -0.004 RESID 77 (N): CA 52.072 52.072 52.930 -0.858 RESID 77 (N): CB 38.640 38.640 39.408 -0.768 RESID 77 (N): H 8.824 8.824 9.011 -0.187 RESID 78 (N): N 124.269 124.269 123.144 1.125 RESID 78 (N): HA 5.346 5.346 4.850 0.496 RESID 78 (N): CA 52.124 52.124 52.935 -0.811 RESID 78 (N): CB 36.948 36.948 36.860 0.088 RESID 78 (N): H 8.685 8.685 8.830 -0.145 RESID 79 (S): N 117.959 117.959 117.548 0.411 RESID 79 (S): HA 4.112 4.112 4.274 -0.162 RESID 79 (S): CA 62.669 62.669 60.933 1.736 RESID 79 (S): CB 63.727 63.727 63.615 0.112 RESID 79 (S): H 8.109 8.109 8.102 0.007 RESID 80 (L): N 121.272 121.272 120.956 0.316 RESID 80 (L): HA 4.470 4.470 4.290 0.180 RESID 80 (L): CA 55.542 55.542 55.215 0.327 RESID 80 (L): CB 41.500 41.500 41.345 0.155 RESID 80 (L): H 7.947 7.947 8.127 -0.180 RESID 81 (D): N 121.692 121.692 119.957 1.735 RESID 81 (D): HA 5.090 5.090 4.421 0.669 RESID 81 (D): CA 56.604 56.604 56.791 -0.188 RESID 81 (D): CB 40.300 40.300 41.030 -0.730 RESID 81 (D): H 8.294 8.294 7.837 0.457 RESID 82 (H): HA 4.455 4.455 4.501 -0.046 RESID 82 (H): CA 57.900 57.900 58.016 -0.116 RESID 82 (H): CB 29.766 29.766 30.512 -0.746 RESID 83 (E): N 118.940 118.940 118.087 0.853 RESID 83 (E): HA 4.153 4.153 4.049 0.104 RESID 83 (E): CA 56.870 56.870 56.880 -0.010 RESID 83 (E): CB 32.422 32.422 31.045 1.377 RESID 83 (E): H 7.476 7.476 7.796 -0.320 RESID 84 (Y): N 119.225 119.225 118.509 0.716 RESID 84 (Y): HA 4.766 4.766 4.815 -0.049 RESID 84 (Y): CA 54.923 54.923 56.328 -1.405 RESID 84 (Y): CB 41.224 41.224 40.077 1.147 RESID 84 (Y): H 8.207 8.207 8.020 0.187 RESID 85 (Q): N 119.667 119.667 120.194 -0.527 RESID 85 (Q): HA 4.798 4.798 4.454 0.344 RESID 85 (Q): CA 53.203 53.203 54.595 -1.392 RESID 85 (Q): CB 29.366 29.366 28.377 0.989 RESID 85 (Q): H 8.264 8.264 8.607 -0.343 RESID 86 (P): HA 4.422 4.422 4.440 -0.018 RESID 86 (P): CA 62.611 62.611 63.281 -0.670 RESID 86 (P): CB 31.850 31.850 32.141 -0.290 RESID 87 (R): N 121.150 121.150 123.643 -2.493 RESID 87 (R): HA 4.405 4.405 4.773 -0.368 RESID 87 (R): CA 55.600 55.600 52.834 2.766 RESID 87 (R): CB 29.301 29.301 29.960 -0.659 RESID 87 (R): H 8.254 8.254 8.421 -0.167 RESID 88 (P): HA 4.447 4.447 4.509 -0.062 RESID 88 (P): CA 62.979 62.979 62.723 0.256 RESID 88 (P): CB 32.270 32.270 31.881 0.390 RESID 89 (V): N 125.682 125.682 126.859 -1.177 RESID 89 (V): HA 3.501 3.501 3.597 -0.096 RESID 89 (V): CA 67.411 67.411 66.031 1.380 RESID 89 (V): CB 31.635 31.635 31.489 0.146 RESID 89 (V): H 8.678 8.678 8.500 0.178 RESID 90 (E): N 117.092 117.092 119.526 -2.434 RESID 90 (E): HA 4.027 4.027 4.061 -0.034 RESID 90 (E): CA 60.015 60.015 59.436 0.579 RESID 90 (E): CB 28.633 28.633 28.780 -0.148 RESID 90 (E): H 9.318 9.318 8.902 0.416 RESID 91 (V): N 119.967 119.967 119.896 0.071 RESID 91 (V): HA 3.864 3.864 3.684 0.180 RESID 91 (V): CA 65.000 65.000 65.662 -0.662 RESID 91 (V): CB 31.901 31.901 31.754 0.147 RESID 91 (V): H 7.153 7.153 7.615 -0.462 RESID 92 (I): N 122.669 122.669 121.474 1.195 RESID 92 (I): HA 3.310 3.310 3.892 -0.582 RESID 92 (I): CA 66.711 66.711 65.408 1.303 RESID 92 (I): CB 38.563 38.563 37.904 0.659 RESID 92 (I): H 8.004 8.004 7.292 0.712 RESID 93 (I): N 115.049 115.049 119.522 -4.473 RESID 93 (I): HA 3.532 3.532 3.577 -0.045 RESID 93 (I): CA 65.085 65.085 65.706 -0.621 RESID 93 (I): CB 37.163 37.163 37.617 -0.454 RESID 93 (I): H 8.305 8.305 8.311 -0.006 RESID 94 (S): N 115.196 115.196 115.602 -0.406 RESID 94 (S): HA 4.101 4.101 4.024 0.077 RESID 94 (S): CA 62.300 62.300 61.931 0.369 RESID 94 (S): H 7.927 7.927 8.488 -0.561 RESID 95 (S): N 117.891 117.891 118.228 -0.337 RESID 95 (S): HA 4.209 4.209 4.162 0.047 RESID 95 (S): CA 62.100 62.100 61.267 0.833 RESID 95 (S): CB 62.714 62.714 63.073 -0.359 RESID 95 (S): H 8.174 8.174 8.294 -0.120 RESID 96 (A): N 123.830 123.830 124.305 -0.475 RESID 96 (A): HA 3.891 3.891 4.086 -0.195 RESID 96 (A): CA 55.276 55.276 55.440 -0.164 RESID 96 (A): CB 19.948 19.948 18.267 1.681 RESID 96 (A): H 8.110 8.110 8.255 -0.145 RESID 97 (K): N 115.893 115.893 117.508 -1.615 RESID 97 (K): HA 3.808 3.808 3.965 -0.157 RESID 97 (K): CA 60.349 60.349 59.484 0.865 RESID 97 (K): CB 32.698 32.698 32.433 0.265 RESID 97 (K): H 8.218 8.218 8.250 -0.032 RESID 98 (E): N 117.006 117.006 117.035 -0.029 RESID 98 (E): HA 4.140 4.140 4.069 0.071 RESID 98 (E): CA 58.222 58.222 58.340 -0.118 RESID 98 (E): CB 29.776 29.776 29.793 -0.017 RESID 98 (E): H 7.474 7.474 8.104 -0.630 RESID 99 (M): N 114.572 114.572 117.160 -2.588 RESID 99 (M): HA 4.533 4.533 4.346 0.187 RESID 99 (M): CA 55.292 55.292 56.314 -1.022 RESID 99 (M): CB 33.777 33.777 33.316 0.461 RESID 99 (M): H 7.378 7.378 8.161 -0.783 RESID 100 (V): N 119.104 119.104 118.536 0.568 RESID 100 (V): HA 3.266 3.266 3.573 -0.307 RESID 100 (V): CA 66.047 66.047 65.086 0.961 RESID 100 (V): CB 31.325 31.325 31.472 -0.147 RESID 100 (V): H 7.056 7.056 8.195 -1.139 RESID 101 (G): N 116.779 116.779 114.073 2.706 RESID 101 (G): CA 44.651 44.651 44.697 -0.045 RESID 101 (G): H 8.979 8.979 8.772 0.207 RESID 102 (Q): N 119.990 119.990 120.748 -0.758 RESID 102 (Q): HA 4.197 4.197 4.374 -0.177 RESID 102 (Q): C 174.994 174.994 175.339 -0.345 RESID 102 (Q): CA 56.663 56.663 55.209 1.454 RESID 102 (Q): CB 28.936 28.936 30.033 -1.097 RESID 102 (Q): H 8.103 8.103 8.028 0.075 RESID 103 (K): N 120.261 120.261 123.919 -3.658 RESID 103 (K): HA 5.266 5.266 4.933 0.333 RESID 103 (K): CA 54.642 54.642 55.873 -1.231 RESID 103 (K): CB 34.196 34.196 34.020 0.176 RESID 103 (K): H 8.310 8.310 8.432 -0.122 RESID 104 (M): N 119.868 119.868 120.192 -0.324 RESID 104 (M): HA 4.692 4.692 4.719 -0.027 RESID 104 (M): CA 54.276 54.276 52.684 1.592 RESID 104 (M): CB 36.831 36.831 35.668 1.163 RESID 104 (M): H 8.556 8.556 8.669 -0.113 RESID 105 (K): N 120.932 120.932 120.878 0.054 RESID 105 (K): HA 4.366 4.366 3.875 0.491 RESID 105 (K): CA 57.100 57.100 56.592 0.508 RESID 105 (K): CB 32.890 32.890 32.844 0.046 RESID 105 (K): H 8.257 8.257 8.387 -0.130 RESID 106 (Y): N 122.600 122.600 118.655 3.945 RESID 106 (Y): HA 4.418 4.418 4.525 -0.107 RESID 106 (Y): CA 56.726 56.726 58.769 -2.043 RESID 106 (Y): CB 38.561 38.561 38.924 -0.363 RESID 106 (Y): H 8.378 8.378 7.996 0.382 RESID 107 (S): N 116.904 116.904 113.701 3.203 RESID 107 (S): CA 56.717 56.717 56.648 0.069 RESID 107 (S): CB 63.983 63.983 65.564 -1.581 RESID 107 (S): H 8.044 8.044 8.422 -0.378 RESID 109 (V): HA 4.013 4.013 3.758 0.255 RESID 109 (V): CA 64.307 64.307 63.810 0.496 RESID 109 (V): CB 32.000 32.000 29.688 2.312 RESID 111 (R): HA 4.372 4.372 3.986 0.386 RESID 111 (R): CA 57.100 57.100 56.578 0.522 RESID 111 (R): CB 28.110 28.110 29.423 -1.313 RESID 113 (C): HA 4.488 4.488 4.487 0.001 RESID 113 (C): CA 61.609 61.609 62.494 -0.885 RESID 113 (C): CB 26.800 26.800 27.707 -0.907 RESID 114 (E): N 125.287 125.287 119.605 5.682 RESID 114 (E): HA 3.439 3.439 3.483 -0.044 RESID 114 (E): CA 58.669 58.669 59.002 -0.333 RESID 114 (E): CB 30.058 30.058 26.500 3.558 RESID 114 (E): H 7.720 7.720 8.664 -0.944 RESID 115 (H): N 119.008 119.008 119.938 -0.930 RESID 115 (H): HA 4.397 4.397 4.310 0.087 RESID 115 (H): CA 58.460 58.460 59.480 -1.020 RESID 115 (H): CB 30.061 30.061 29.647 0.414 RESID 115 (H): H 8.051 8.051 8.068 -0.017 RESID 116 (F): N 117.059 117.059 121.065 -4.006 RESID 116 (F): HA 4.348 4.348 4.190 0.158 RESID 116 (F): CA 61.077 61.077 61.079 -0.002 RESID 116 (F): CB 39.598 39.598 38.824 0.774 RESID 116 (F): H 8.168 8.168 8.360 -0.192 RESID 117 (V): N 107.857 107.857 115.328 -7.471 RESID 117 (V): HA 3.865 3.865 3.109 0.756 RESID 117 (V): CA 64.591 64.591 65.035 -0.444 RESID 117 (V): CB 30.573 30.573 31.287 -0.714 RESID 117 (V): H 7.080 7.080 8.111 -1.031 RESID 118 (T): N 117.382 117.382 113.723 3.659 RESID 118 (T): HA 4.046 4.046 3.922 0.124 RESID 118 (T): CA 66.745 66.745 65.669 1.076 RESID 118 (T): CB 68.185 68.185 68.338 -0.153 RESID 118 (T): H 8.465 8.465 8.014 0.451 RESID 119 (Q): N 121.900 121.900 121.401 0.499 RESID 119 (Q): HA 3.885 3.885 4.051 -0.166 RESID 119 (Q): CA 59.002 59.002 58.810 0.192 RESID 119 (Q): CB 27.611 27.611 28.317 -0.706 RESID 119 (Q): H 8.074 8.074 7.612 0.462 RESID 120 (L): N 117.899 117.899 118.507 -0.608 RESID 120 (L): HA 3.835 3.835 4.001 -0.166 RESID 120 (L): CA 57.427 57.427 57.528 -0.101 RESID 120 (L): CB 42.234 42.234 41.248 0.986 RESID 120 (L): H 6.829 6.829 7.465 -0.636 RESID 121 (R): N 117.250 117.250 118.696 -1.446 RESID 121 (R): HA 3.920 3.920 4.073 -0.153 RESID 121 (R): CA 59.043 59.043 58.805 0.238 RESID 121 (R): CB 30.256 30.256 30.529 -0.273 RESID 121 (R): H 7.677 7.677 7.695 -0.018 RESID 122 (Y): N 111.508 111.508 119.487 -7.979 RESID 122 (Y): HA 4.640 4.640 4.102 0.538 RESID 122 (Y): CA 58.522 58.522 60.044 -1.522 RESID 122 (Y): CB 39.674 39.674 38.598 1.076 RESID 122 (Y): H 8.114 8.114 8.389 -0.275 RESID 123 (G): N 109.399 109.399 105.961 3.438 RESID 123 (G): CA 45.341 45.341 44.103 1.238 RESID 123 (G): H 8.032 8.032 7.814 0.218 RESID 124 (K): N 117.936 117.936 118.849 -0.913 RESID 124 (K): HA 4.352 4.352 4.116 0.236 RESID 124 (K): CA 55.200 55.200 58.156 -2.955 RESID 124 (K): CB 33.998 33.998 31.971 2.026 RESID 124 (K): H 7.402 7.402 7.285 0.117 N HA C CA CB H RESID 4 (P): ----- -0.193 ----- -0.553 -0.048 ----- RESID 5 (H): ----- -0.159 ----- 0.366 -0.690 -1.252 RESID 6 (Q): ----- -0.048 ----- -1.173 0.829 ----- RESID 7 (E): 1.777 -0.197 ----- 0.277 -1.748 0.003 RESID 8 (P): ----- -0.231 ----- 0.372 -0.828 ----- RESID 9 (K): 2.544 -0.082 ----- 0.278 -1.631 0.467 RESID 10 (P): ----- -0.358 ----- -0.079 0.111 ----- RESID 11 (G): -1.911 ----- ----- 0.270 ----- 0.226 RESID 12 (D): -1.243 -0.016 ----- 0.436 1.602 0.288 RESID 13 (L): -3.325 0.010 ----- -0.275 -0.337 -0.130 RESID 14 (I): -3.230 -0.227 ----- -2.018 -1.047 -0.196 RESID 15 (E): 3.661 -1.502 ----- 0.260 -0.200 -0.612 RESID 16 (I): 4.269 -0.525 ----- 0.770 -1.864 0.135 RESID 17 (F): 1.005 -0.275 ----- 2.476 -1.062 -0.569 RESID 18 (R): 3.196 0.315 ----- -0.026 -0.978 -0.313 RESID 19 (L): -1.958 0.201 ----- 0.236 -1.043 -0.515 RESID 20 (G): 1.030 ----- ----- 0.734 ----- -0.198 RESID 21 (Y): -0.163 -0.088 ----- 0.949 -0.676 -0.310 RESID 22 (E): -5.969 0.490 ----- 0.370 1.349 -0.421 RESID 23 (H): 3.605 0.661 ----- -1.350 1.091 0.671 RESID 24 (W): 3.635 0.166 ----- -0.059 -1.568 -0.791 RESID 25 (A): 1.024 -0.192 ----- -0.742 -0.384 0.112 RESID 26 (L): -0.686 0.006 ----- 0.741 1.697 -0.141 RESID 27 (Y): -0.919 0.027 ----- 1.462 -1.197 0.504 RESID 28 (I): -2.403 0.091 ----- 0.550 0.040 0.197 RESID 29 (G): ----- ----- ----- -0.255 ----- 0.016 RESID 30 (D): ----- 0.073 ----- 0.528 0.129 -2.052 RESID 31 (G): 22.710 ----- ----- 0.391 ----- 0.090 RESID 32 (Y): -0.094 -0.101 ----- 0.670 1.474 0.199 RESID 33 (V): -4.395 0.360 ----- -2.537 -0.756 -0.046 RESID 34 (I): -2.094 0.147 ----- 0.404 -0.154 0.129 RESID 35 (H): 1.899 -0.077 ----- -0.431 1.733 -0.378 RESID 36 (L): 0.685 -0.627 ----- 0.658 -2.583 0.976 RESID 37 (A): -0.160 -0.826 ----- 0.781 -0.181 -0.759 RESID 38 (P): ----- -0.798 ----- -0.481 -0.908 ----- RESID 39 (P): ----- -0.332 ----- 0.311 -0.433 ----- RESID 40 (S): -1.773 0.046 ----- -2.212 0.415 -0.616 RESID 41 (E): 1.350 0.198 ----- 0.974 0.199 0.653 RESID 42 (Y): -0.382 -0.287 ----- 1.341 1.644 0.351 RESID 43 (P): ----- 0.250 ----- 0.167 -0.079 ----- RESID 44 (G): 0.101 ----- ----- 0.166 ----- -0.525 RESID 45 (A): 0.462 0.031 ----- -0.051 0.269 0.249 RESID 46 (G): 2.272 ----- ----- 0.178 ----- 0.587 RESID 48 (S): -4.736 0.241 ----- ----- ----- -0.877 RESID 49 (S): ----- 0.368 ----- -2.451 1.424 ----- RESID 50 (V): 3.740 0.393 ----- -2.221 1.121 -0.084 RESID 51 (F): 2.361 -0.126 ----- -1.965 0.057 0.222 RESID 52 (S): -1.265 0.169 -1.961 -3.467 0.863 -0.613 RESID 53 (V): 1.483 0.385 ----- -2.607 1.165 -0.412 RESID 54 (L): 4.823 0.109 ----- -0.810 0.137 0.095 RESID 55 (S): 1.623 -0.196 ----- -0.270 -1.188 -0.179 RESID 56 (N): ----- 0.237 ----- -0.382 -0.104 ----- RESID 57 (S): 1.565 0.146 ----- 0.579 -1.109 0.015 RESID 58 (A): 3.187 -0.495 ----- 0.668 1.297 0.153 RESID 59 (E): -1.803 0.037 ----- -0.763 -0.242 -0.043 RESID 60 (V): -0.824 0.193 ----- -0.332 -0.698 -0.368 RESID 61 (K): 3.369 0.168 ----- 1.154 0.806 0.214 RESID 62 (R): 0.524 0.292 ----- -0.627 -0.537 0.135 RESID 63 (E): 1.581 0.253 ----- -0.072 3.204 -0.127 RESID 64 (R): 1.620 -0.221 ----- -0.235 -0.884 0.559 RESID 65 (L): -1.726 -0.226 ----- -0.264 -0.286 0.041 RESID 66 (E): -3.223 0.075 ----- -0.339 0.324 0.543 RESID 67 (D): 0.225 0.061 ----- -0.234 0.195 -1.539 RESID 68 (V): 0.871 -0.078 ----- -0.451 0.351 -0.626 RESID 69 (V): 2.144 -0.188 ----- 2.086 0.665 0.084 RESID 70 (G): -3.001 ----- ----- 1.110 ----- -1.022 RESID 71 (G): -0.022 ----- ----- 0.635 ----- 0.339 RESID 72 (C): 0.053 0.091 ----- 0.235 0.843 -0.015 RESID 73 (C): -2.844 0.024 ----- 0.065 -0.654 0.393 RESID 74 (Y): -1.145 0.060 ----- -0.972 0.704 0.016 RESID 75 (R): -2.151 0.007 ----- -0.928 -0.282 -0.069 RESID 76 (V): 1.297 0.059 ----- 1.027 -0.192 -0.742 RESID 77 (N): 0.101 -0.004 ----- -0.858 -0.768 -0.187 RESID 78 (N): 1.125 0.496 ----- -0.811 0.088 -0.145 RESID 79 (S): 0.411 -0.162 ----- 1.736 0.112 0.007 RESID 80 (L): 0.316 0.180 ----- 0.327 0.155 -0.180 RESID 81 (D): 1.735 0.669 ----- -0.188 -0.730 0.457 RESID 82 (H): ----- -0.046 ----- -0.116 -0.746 ----- RESID 83 (E): 0.853 0.104 ----- -0.010 1.377 -0.320 RESID 84 (Y): 0.716 -0.049 ----- -1.405 1.147 0.187 RESID 85 (Q): -0.527 0.344 ----- -1.392 0.989 -0.343 RESID 86 (P): ----- -0.018 ----- -0.670 -0.290 ----- RESID 87 (R): -2.493 -0.368 ----- 2.766 -0.659 -0.167 RESID 88 (P): ----- -0.062 ----- 0.256 0.390 ----- RESID 89 (V): -1.177 -0.096 ----- 1.380 0.146 0.178 RESID 90 (E): -2.434 -0.034 ----- 0.579 -0.148 0.416 RESID 91 (V): 0.071 0.180 ----- -0.662 0.147 -0.462 RESID 92 (I): 1.195 -0.582 ----- 1.303 0.659 0.712 RESID 93 (I): -4.473 -0.045 ----- -0.621 -0.454 -0.006 RESID 94 (S): -0.406 0.077 ----- 0.369 ----- -0.561 RESID 95 (S): -0.337 0.047 ----- 0.833 -0.359 -0.120 RESID 96 (A): -0.475 -0.195 ----- -0.164 1.681 -0.145 RESID 97 (K): -1.615 -0.157 ----- 0.865 0.265 -0.032 RESID 98 (E): -0.029 0.071 ----- -0.118 -0.017 -0.630 RESID 99 (M): -2.588 0.187 ----- -1.022 0.461 -0.783 RESID 100 (V): 0.568 -0.307 ----- 0.961 -0.147 -1.139 RESID 101 (G): 2.706 ----- ----- -0.045 ----- 0.207 RESID 102 (Q): -0.758 -0.177 -0.345 1.454 -1.097 0.075 RESID 103 (K): -3.658 0.333 ----- -1.231 0.176 -0.122 RESID 104 (M): -0.324 -0.027 ----- 1.592 1.163 -0.113 RESID 105 (K): 0.054 0.491 ----- 0.508 0.046 -0.130 RESID 106 (Y): 3.945 -0.107 ----- -2.043 -0.363 0.382 RESID 107 (S): 3.203 ----- ----- 0.069 -1.581 -0.378 RESID 109 (V): ----- 0.255 ----- 0.496 2.312 ----- RESID 111 (R): ----- 0.386 ----- 0.522 -1.313 ----- RESID 113 (C): ----- 0.001 ----- -0.885 -0.907 ----- RESID 114 (E): 5.682 -0.044 ----- -0.333 3.558 -0.944 RESID 115 (H): -0.930 0.087 ----- -1.020 0.414 -0.017 RESID 116 (F): -4.006 0.158 ----- -0.002 0.774 -0.192 RESID 117 (V): -7.471 0.756 ----- -0.444 -0.714 -1.031 RESID 118 (T): 3.659 0.124 ----- 1.076 -0.153 0.451 RESID 119 (Q): 0.499 -0.166 ----- 0.192 -0.706 0.462 RESID 120 (L): -0.608 -0.166 ----- -0.101 0.986 -0.636 RESID 121 (R): -1.446 -0.153 ----- 0.238 -0.273 -0.018 RESID 122 (Y): -7.979 0.538 ----- -1.522 1.076 -0.275 RESID 123 (G): 3.438 ----- ----- 1.238 ----- 0.218 RESID 124 (K): -0.913 0.236 ----- -2.955 2.026 0.117 DATA CS_STAT_INFO N RMS: 3.404 ppm Count: 100 Average Difference: -0.154 +/- 3.417 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 125 Average Difference: -0.043 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.408 ppm Count: 2 Average Difference: 1.153 +/- 1.143 ppm DATA CS_STAT_INFO CA RMS: 1.093 ppm Count: 117 Average Difference: 0.042 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 1.040 ppm Count: 106 Average Difference: -0.080 +/- 1.041 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 103 Average Difference: 0.133 +/- 0.498 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (S): N 113.812 113.812 116.357 -2.545 RESID 3 (S): HA 4.697 4.697 4.801 -0.104 RESID 3 (S): CA 58.996 58.996 56.926 2.070 RESID 3 (S): CB 63.800 63.800 64.080 -0.280 RESID 3 (S): H 7.587 7.587 8.632 -1.045 RESID 4 (P): HA 4.413 4.413 4.319 0.094 RESID 4 (P): CA 63.354 63.354 63.919 -0.565 RESID 4 (P): CB 31.900 31.900 32.242 -0.342 RESID 5 (H): HA 4.557 4.557 4.561 -0.004 RESID 5 (H): CA 56.230 56.230 54.738 1.492 RESID 5 (H): CB 30.500 30.500 31.860 -1.360 RESID 5 (H): H 6.984 6.984 7.773 -0.789 RESID 6 (Q): HA 4.288 4.288 4.255 0.033 RESID 6 (Q): CA 55.174 55.174 56.599 -1.425 RESID 6 (Q): CB 30.042 30.042 29.513 0.529 RESID 7 (E): N 124.477 124.477 127.070 -2.593 RESID 7 (E): HA 4.489 4.489 4.573 -0.084 RESID 7 (E): CA 54.111 54.111 53.533 0.578 RESID 7 (E): CB 29.912 29.912 30.352 -0.440 RESID 7 (E): H 8.353 8.353 8.561 -0.208 RESID 8 (P): HA 4.344 4.344 4.532 -0.188 RESID 8 (P): CA 62.398 62.398 62.214 0.184 RESID 8 (P): CB 31.400 31.400 32.972 -1.572 RESID 9 (K): N 122.328 122.328 119.021 3.307 RESID 9 (K): HA 4.873 4.873 4.630 0.243 RESID 9 (K): CA 53.151 53.151 52.762 0.389 RESID 9 (K): CB 32.139 32.139 33.409 -1.270 RESID 9 (K): H 9.336 9.336 8.868 0.468 RESID 10 (P): HA 3.923 3.923 4.486 -0.563 RESID 10 (P): CA 64.534 64.534 64.325 0.209 RESID 10 (P): CB 31.629 31.629 31.484 0.145 RESID 11 (G): N 112.758 112.758 114.916 -2.158 RESID 11 (G): CA 45.182 45.182 45.136 0.046 RESID 11 (G): H 9.359 9.359 9.201 0.158 RESID 12 (D): N 120.500 120.500 122.923 -2.423 RESID 12 (D): HA 4.870 4.870 5.005 -0.135 RESID 12 (D): CA 55.211 55.211 54.925 0.286 RESID 12 (D): CB 42.946 42.946 41.524 1.422 RESID 12 (D): H 8.277 8.277 8.023 0.254 RESID 13 (L): N 119.594 119.594 122.061 -2.467 RESID 13 (L): HA 4.977 4.977 4.971 0.006 RESID 13 (L): CA 53.989 53.989 54.410 -0.421 RESID 13 (L): CB 41.198 41.198 42.938 -1.740 RESID 13 (L): H 9.103 9.103 9.042 0.061 RESID 14 (I): N 121.352 121.352 122.703 -1.351 RESID 14 (I): HA 4.610 4.610 4.955 -0.344 RESID 14 (I): CA 58.178 58.178 59.768 -1.590 RESID 14 (I): CB 39.213 39.213 40.511 -1.298 RESID 14 (I): H 9.221 9.221 9.238 -0.017 RESID 15 (E): N 129.555 129.555 127.466 2.089 RESID 15 (E): HA 3.218 3.218 4.305 -1.087 RESID 15 (E): CA 54.448 54.448 54.663 -0.215 RESID 15 (E): CB 31.783 31.783 32.316 -0.533 RESID 15 (E): H 8.625 8.625 9.074 -0.449 RESID 16 (I): N 125.258 125.258 125.055 0.203 RESID 16 (I): HA 4.109 4.109 4.535 -0.426 RESID 16 (I): CA 60.500 60.500 59.551 0.949 RESID 16 (I): CB 40.401 40.401 41.051 -0.650 RESID 16 (I): H 8.557 8.557 8.570 -0.013 RESID 17 (F): N 127.058 127.058 126.661 0.397 RESID 17 (F): HA 4.502 4.502 4.713 -0.211 RESID 17 (F): CA 58.939 58.939 56.735 2.204 RESID 17 (F): CB 37.496 37.496 37.758 -0.262 RESID 17 (F): H 8.500 8.500 9.020 -0.520 RESID 18 (R): N 124.569 124.569 123.715 0.854 RESID 18 (R): HA 4.650 4.650 4.496 0.154 RESID 18 (R): CA 54.596 54.596 54.267 0.329 RESID 18 (R): CB 30.206 30.206 32.981 -2.775 RESID 18 (R): H 7.686 7.686 7.791 -0.105 RESID 19 (L): N 121.049 121.049 125.405 -4.356 RESID 19 (L): HA 4.424 4.424 4.096 0.328 RESID 19 (L): CA 56.123 56.123 56.185 -0.062 RESID 19 (L): CB 40.296 40.296 41.913 -1.617 RESID 19 (L): H 8.103 8.103 8.628 -0.525 RESID 20 (G): N 115.623 115.623 113.591 2.032 RESID 20 (G): CA 45.736 45.736 45.136 0.600 RESID 20 (G): H 8.686 8.686 8.864 -0.178 RESID 21 (Y): N 115.905 115.905 115.713 0.192 RESID 21 (Y): HA 4.760 4.760 4.797 -0.037 RESID 21 (Y): CA 56.507 56.507 55.913 0.594 RESID 21 (Y): CB 38.631 38.631 39.203 -0.572 RESID 21 (Y): H 7.433 7.433 7.326 0.107 RESID 22 (E): N 116.649 116.649 122.961 -6.312 RESID 22 (E): HA 5.160 5.160 4.430 0.730 RESID 22 (E): CA 56.255 56.255 56.730 -0.475 RESID 22 (E): CB 32.167 32.167 30.266 1.901 RESID 22 (E): H 8.139 8.139 8.621 -0.482 RESID 23 (H): N 122.171 122.171 121.243 0.928 RESID 23 (H): HA 5.588 5.588 5.024 0.564 RESID 23 (H): CA 54.161 54.161 54.837 -0.676 RESID 23 (H): CB 34.370 34.370 33.370 1.000 RESID 23 (H): H 8.943 8.943 8.496 0.447 RESID 24 (W): N 124.412 124.412 121.540 2.872 RESID 24 (W): HA 5.697 5.697 5.416 0.281 RESID 24 (W): CA 55.906 55.906 56.219 -0.313 RESID 24 (W): CB 33.156 33.156 34.871 -1.715 RESID 24 (W): H 6.764 6.764 8.507 -1.743 RESID 25 (A): N 121.149 121.149 121.662 -0.513 RESID 25 (A): HA 4.861 4.861 5.208 -0.347 RESID 25 (A): CA 50.352 50.352 50.793 -0.441 RESID 25 (A): CB 22.953 22.953 23.319 -0.366 RESID 25 (A): H 9.336 9.336 9.088 0.248 RESID 26 (L): N 122.472 122.472 123.336 -0.864 RESID 26 (L): HA 5.260 5.260 5.363 -0.103 RESID 26 (L): CA 53.641 53.641 52.658 0.983 RESID 26 (L): CB 45.421 45.421 44.094 1.327 RESID 26 (L): H 8.835 8.835 8.970 -0.135 RESID 27 (Y): N 128.215 128.215 128.864 -0.649 RESID 27 (Y): HA 4.752 4.752 4.697 0.055 RESID 27 (Y): CA 59.802 59.802 58.513 1.289 RESID 27 (Y): CB 38.670 38.670 39.982 -1.312 RESID 27 (Y): H 9.750 9.750 8.894 0.856 RESID 28 (I): N 119.796 119.796 121.739 -1.943 RESID 28 (I): HA 4.573 4.573 4.541 0.032 RESID 28 (I): CA 60.818 60.818 60.279 0.539 RESID 28 (I): CB 38.900 38.900 39.162 -0.262 RESID 28 (I): H 8.196 8.196 8.043 0.153 RESID 29 (G): CA 44.000 44.000 44.420 -0.421 RESID 29 (G): H 6.584 6.584 6.775 -0.191 RESID 30 (D): HA 4.422 4.422 4.345 0.077 RESID 30 (D): CA 55.640 55.640 55.124 0.515 RESID 30 (D): CB 40.253 40.253 40.340 -0.087 RESID 30 (D): H 6.837 6.837 8.958 -2.121 RESID 31 (G): N 124.953 124.953 102.431 22.522 RESID 31 (G): CA 45.538 45.538 45.118 0.420 RESID 31 (G): H 8.120 8.120 7.868 0.252 RESID 32 (Y): N 120.196 120.196 120.602 -0.406 RESID 32 (Y): HA 4.930 4.930 5.122 -0.192 RESID 32 (Y): CA 58.788 58.788 58.089 0.699 RESID 32 (Y): CB 41.995 41.995 40.791 1.204 RESID 32 (Y): H 7.843 7.843 7.701 0.142 RESID 33 (V): N 109.892 109.892 114.911 -5.019 RESID 33 (V): HA 5.466 5.466 5.081 0.385 RESID 33 (V): CA 57.460 57.460 59.674 -2.214 RESID 33 (V): CB 35.157 35.157 35.560 -0.403 RESID 33 (V): H 9.242 9.242 9.325 -0.083 RESID 34 (I): N 119.424 119.424 122.332 -2.908 RESID 34 (I): HA 5.555 5.555 5.305 0.250 RESID 34 (I): CA 60.331 60.331 60.039 0.292 RESID 34 (I): CB 40.932 40.932 40.412 0.520 RESID 34 (I): H 9.084 9.084 9.019 0.065 RESID 35 (H): N 123.118 123.118 121.436 1.682 RESID 35 (H): HA 5.158 5.158 5.481 -0.323 RESID 35 (H): CA 54.218 54.218 54.263 -0.045 RESID 35 (H): CB 35.000 35.000 33.214 1.786 RESID 35 (H): H 9.110 9.110 9.286 -0.176 RESID 36 (L): N 123.704 123.704 121.530 2.174 RESID 36 (L): HA 4.084 4.084 5.067 -0.983 RESID 36 (L): CA 53.682 53.682 53.143 0.539 RESID 36 (L): CB 41.631 41.631 45.618 -3.987 RESID 36 (L): H 8.991 8.991 8.471 0.520 RESID 37 (A): N 129.765 129.765 129.302 0.463 RESID 37 (A): HA 4.327 4.327 5.160 -0.833 RESID 37 (A): CA 49.698 49.698 48.827 0.871 RESID 37 (A): CB 19.428 19.428 19.362 0.066 RESID 37 (A): H 8.050 8.050 9.082 -1.032 RESID 38 (P): HA 4.004 4.004 4.604 -0.600 RESID 38 (P): CA 60.800 60.800 62.003 -1.203 RESID 38 (P): CB 30.528 30.528 30.948 -0.420 RESID 39 (P): HA 4.374 4.374 4.248 0.126 RESID 39 (P): CA 62.900 62.900 64.236 -1.336 RESID 39 (P): CB 32.000 32.000 31.427 0.573 RESID 40 (S): N 114.906 114.906 109.629 5.277 RESID 40 (S): HA 4.326 4.326 4.079 0.247 RESID 40 (S): CA 58.700 58.700 60.264 -1.564 RESID 40 (S): CB 64.004 64.004 62.469 1.535 RESID 40 (S): H 8.184 8.184 7.754 0.430 RESID 41 (E): N 121.221 121.221 119.316 1.905 RESID 41 (E): HA 4.261 4.261 4.419 -0.158 RESID 41 (E): CA 56.424 56.424 55.743 0.681 RESID 41 (E): CB 30.514 30.514 32.104 -1.590 RESID 41 (E): H 8.401 8.401 7.077 1.324 RESID 42 (Y): N 121.900 121.900 120.778 1.122 RESID 42 (Y): HA 4.780 4.780 4.699 0.081 RESID 42 (Y): CA 55.700 55.700 55.372 0.328 RESID 42 (Y): CB 38.400 38.400 40.209 -1.809 RESID 42 (Y): H 8.117 8.117 8.375 -0.258 RESID 43 (P): HA 4.403 4.403 4.626 -0.223 RESID 43 (P): CA 63.480 63.480 62.632 0.848 RESID 43 (P): CB 31.800 31.800 32.924 -1.124 RESID 44 (G): N 109.030 109.030 109.339 -0.309 RESID 44 (G): CA 45.244 45.244 45.065 0.179 RESID 44 (G): H 8.001 8.001 8.822 -0.821 RESID 45 (A): N 123.500 123.500 123.597 -0.097 RESID 45 (A): HA 4.312 4.312 4.306 0.006 RESID 45 (A): CA 52.853 52.853 52.559 0.294 RESID 45 (A): CB 19.322 19.322 18.825 0.497 RESID 45 (A): H 8.082 8.082 8.374 -0.292 RESID 46 (G): N 108.151 108.151 107.071 1.080 RESID 46 (G): CA 45.460 45.460 45.547 -0.087 RESID 46 (G): H 8.408 8.408 7.781 0.627 RESID 48 (S): N 116.904 116.904 117.794 -0.890 RESID 48 (S): HA 4.700 4.700 4.252 0.448 RESID 48 (S): H 8.044 8.044 8.345 -0.301 RESID 49 (S): HA 4.456 4.456 4.232 0.224 RESID 49 (S): CA 58.713 58.713 58.001 0.712 RESID 49 (S): CB 64.000 64.000 64.165 -0.164 RESID 50 (V): N 120.352 120.352 116.710 3.642 RESID 50 (V): HA 4.033 4.033 3.769 0.264 RESID 50 (V): CA 62.816 62.816 63.593 -0.776 RESID 50 (V): CB 32.416 32.416 29.537 2.879 RESID 50 (V): H 7.890 7.890 8.093 -0.203 RESID 51 (F): N 121.600 121.600 122.477 -0.877 RESID 51 (F): HA 4.576 4.576 4.534 0.042 RESID 51 (F): CA 58.198 58.198 57.575 0.623 RESID 51 (F): CB 39.470 39.470 37.376 2.094 RESID 51 (F): H 7.989 7.989 7.375 0.614 RESID 52 (S): N 116.521 116.521 116.926 -0.405 RESID 52 (S): HA 4.429 4.429 3.983 0.446 RESID 52 (S): C 174.445 174.445 175.719 -1.274 RESID 52 (S): CA 58.365 58.365 60.549 -2.184 RESID 52 (S): CB 64.018 64.018 62.002 2.016 RESID 52 (S): H 8.018 8.018 9.150 -1.132 RESID 53 (V): N 120.571 120.571 117.935 2.636 RESID 53 (V): HA 4.103 4.103 4.022 0.081 RESID 53 (V): CA 62.979 62.979 64.855 -1.875 RESID 53 (V): CB 32.416 32.416 31.757 0.659 RESID 53 (V): H 7.959 7.959 8.057 -0.098 RESID 54 (L): N 123.703 123.703 118.882 4.821 RESID 54 (L): HA 4.366 4.366 4.311 0.055 RESID 54 (L): CA 55.500 55.500 56.173 -0.673 RESID 54 (L): CB 42.293 42.293 41.590 0.703 RESID 54 (L): H 8.095 8.095 8.120 -0.025 RESID 55 (S): N 115.309 115.309 115.370 -0.061 RESID 55 (S): HA 4.399 4.399 4.431 -0.032 RESID 55 (S): CA 58.365 58.365 58.480 -0.115 RESID 55 (S): CB 64.110 64.110 64.359 -0.248 RESID 55 (S): H 8.063 8.063 8.283 -0.220 RESID 56 (N): HA 4.918 4.918 4.456 0.462 RESID 56 (N): CA 53.151 53.151 53.753 -0.602 RESID 56 (N): CB 39.339 39.339 38.953 0.386 RESID 57 (S): N 115.102 115.102 113.778 1.324 RESID 57 (S): HA 4.694 4.694 4.549 0.145 RESID 57 (S): CA 58.307 58.307 57.601 0.706 RESID 57 (S): CB 64.838 64.838 66.243 -1.405 RESID 57 (S): H 8.065 8.065 7.893 0.172 RESID 58 (A): N 125.610 125.610 122.310 3.300 RESID 58 (A): HA 4.494 4.494 5.105 -0.611 RESID 58 (A): CA 51.281 51.281 50.397 0.884 RESID 58 (A): CB 22.479 22.479 21.415 1.064 RESID 58 (A): H 8.548 8.548 8.313 0.235 RESID 59 (E): N 120.190 120.190 120.993 -0.803 RESID 59 (E): HA 5.033 5.033 4.999 0.034 RESID 59 (E): CA 54.004 54.004 55.138 -1.134 RESID 59 (E): CB 34.292 34.292 34.677 -0.385 RESID 59 (E): H 8.116 8.116 8.212 -0.096 RESID 60 (V): N 125.380 125.380 126.014 -0.634 RESID 60 (V): HA 4.338 4.338 4.175 0.163 RESID 60 (V): CA 62.784 62.784 63.057 -0.273 RESID 60 (V): CB 30.756 30.756 31.308 -0.552 RESID 60 (V): H 8.531 8.531 8.922 -0.391 RESID 61 (K): N 129.548 129.548 126.194 3.354 RESID 61 (K): HA 4.900 4.900 4.672 0.228 RESID 61 (K): CA 55.584 55.584 54.191 1.393 RESID 61 (K): CB 38.034 38.034 37.114 0.920 RESID 61 (K): H 9.068 9.068 8.657 0.411 RESID 62 (R): N 123.653 123.653 122.663 0.990 RESID 62 (R): HA 5.702 5.702 5.410 0.292 RESID 62 (R): CA 54.386 54.386 54.928 -0.541 RESID 62 (R): CB 31.958 31.958 32.456 -0.498 RESID 62 (R): H 8.749 8.749 8.584 0.165 RESID 63 (E): N 125.033 125.033 123.005 2.028 RESID 63 (E): HA 4.998 4.998 4.769 0.229 RESID 63 (E): CA 54.878 54.878 54.991 -0.113 RESID 63 (E): CB 36.983 36.983 34.065 2.918 RESID 63 (E): H 8.973 8.973 9.108 -0.135 RESID 64 (R): N 121.855 121.855 120.461 1.394 RESID 64 (R): HA 3.900 3.900 4.000 -0.100 RESID 64 (R): CA 56.900 56.900 56.857 0.043 RESID 64 (R): CB 29.546 29.546 30.401 -0.856 RESID 64 (R): H 9.273 9.273 8.694 0.579 RESID 65 (L): N 124.611 124.611 126.260 -1.649 RESID 65 (L): HA 3.570 3.570 3.858 -0.288 RESID 65 (L): CA 59.010 59.010 58.997 0.013 RESID 65 (L): CB 41.723 41.723 41.625 0.098 RESID 65 (L): H 8.823 8.823 8.689 0.134 RESID 66 (E): N 115.188 115.188 117.759 -2.571 RESID 66 (E): HA 3.835 3.835 3.783 0.052 RESID 66 (E): CA 59.654 59.654 59.596 0.058 RESID 66 (E): CB 29.160 29.160 28.756 0.404 RESID 66 (E): H 9.360 9.360 8.780 0.580 RESID 67 (D): N 118.590 118.590 118.652 -0.062 RESID 67 (D): HA 4.460 4.460 4.391 0.069 RESID 67 (D): CA 56.567 56.567 56.878 -0.311 RESID 67 (D): CB 40.670 40.670 40.755 -0.085 RESID 67 (D): H 6.806 6.806 8.079 -1.273 RESID 68 (V): N 119.985 119.985 119.493 0.492 RESID 68 (V): HA 3.616 3.616 3.633 -0.017 RESID 68 (V): CA 65.070 65.070 65.905 -0.835 RESID 68 (V): CB 32.167 32.167 31.572 0.595 RESID 68 (V): H 7.414 7.414 8.193 -0.779 RESID 69 (V): N 116.972 116.972 112.562 4.410 RESID 69 (V): HA 3.502 3.502 3.956 -0.454 RESID 69 (V): CA 65.337 65.337 61.954 3.383 RESID 69 (V): CB 32.036 32.036 29.994 2.042 RESID 69 (V): H 8.261 8.261 8.105 0.156 RESID 70 (G): N 107.311 107.311 109.302 -1.991 RESID 70 (G): CA 47.610 47.610 45.911 1.699 RESID 70 (G): H 7.395 7.395 7.370 0.025 RESID 71 (G): N 110.582 110.582 113.564 -2.982 RESID 71 (G): CA 45.176 45.176 45.408 -0.232 RESID 71 (G): H 8.831 8.831 8.829 0.002 RESID 72 (C): N 118.742 118.742 117.065 1.677 RESID 72 (C): HA 4.498 4.498 5.237 -0.739 RESID 72 (C): CA 60.154 60.154 57.776 2.377 RESID 72 (C): CB 29.295 29.295 31.140 -1.845 RESID 72 (C): H 7.613 7.613 7.772 -0.159 RESID 73 (C): N 120.205 120.205 120.745 -0.540 RESID 73 (C): HA 4.531 4.531 4.770 -0.239 RESID 73 (C): CA 59.792 59.792 57.889 1.903 RESID 73 (C): CB 28.046 28.046 30.176 -2.130 RESID 73 (C): H 9.007 9.007 8.711 0.296 RESID 74 (Y): N 119.008 119.008 118.202 0.806 RESID 74 (Y): HA 5.597 5.597 5.378 0.219 RESID 74 (Y): CA 55.590 55.590 56.086 -0.496 RESID 74 (Y): CB 41.876 41.876 41.072 0.804 RESID 74 (Y): H 8.141 8.141 7.832 0.309 RESID 75 (R): N 115.457 115.457 118.960 -3.503 RESID 75 (R): HA 4.639 4.639 4.812 -0.173 RESID 75 (R): CA 53.995 53.995 54.719 -0.724 RESID 75 (R): CB 33.235 33.235 35.420 -2.186 RESID 75 (R): H 9.008 9.008 8.956 0.052 RESID 76 (V): N 123.071 123.071 121.383 1.688 RESID 76 (V): HA 4.563 4.563 4.796 -0.233 RESID 76 (V): CA 62.968 62.968 61.043 1.925 RESID 76 (V): CB 31.965 31.965 33.154 -1.189 RESID 76 (V): H 8.511 8.511 9.319 -0.808 RESID 77 (N): N 126.125 126.125 125.501 0.624 RESID 77 (N): HA 4.855 4.855 4.856 -0.001 RESID 77 (N): CA 52.072 52.072 52.771 -0.699 RESID 77 (N): CB 38.640 38.640 39.181 -0.541 RESID 77 (N): H 8.824 8.824 9.175 -0.351 RESID 78 (N): N 124.269 124.269 122.760 1.509 RESID 78 (N): HA 5.346 5.346 4.760 0.586 RESID 78 (N): CA 52.124 52.124 52.756 -0.632 RESID 78 (N): CB 36.948 36.948 36.690 0.258 RESID 78 (N): H 8.685 8.685 8.791 -0.106 RESID 79 (S): N 117.959 117.959 116.434 1.525 RESID 79 (S): HA 4.112 4.112 3.970 0.142 RESID 79 (S): CA 62.669 62.669 60.399 2.270 RESID 79 (S): CB 63.727 63.727 63.125 0.602 RESID 79 (S): H 8.109 8.109 7.944 0.165 RESID 80 (L): N 121.272 121.272 121.799 -0.527 RESID 80 (L): HA 4.470 4.470 3.731 0.739 RESID 80 (L): CA 55.542 55.542 56.313 -0.771 RESID 80 (L): CB 41.500 41.500 41.065 0.435 RESID 80 (L): H 7.947 7.947 7.727 0.220 RESID 81 (D): N 121.692 121.692 119.959 1.733 RESID 81 (D): HA 5.090 5.090 4.276 0.814 RESID 81 (D): CA 56.604 56.604 57.020 -0.416 RESID 81 (D): CB 40.300 40.300 41.196 -0.896 RESID 81 (D): H 8.294 8.294 7.879 0.415 RESID 82 (H): HA 4.455 4.455 4.636 -0.181 RESID 82 (H): CA 57.900 57.900 55.690 2.210 RESID 82 (H): CB 29.766 29.766 29.431 0.335 RESID 83 (E): N 118.940 118.940 119.160 -0.220 RESID 83 (E): HA 4.153 4.153 4.129 0.024 RESID 83 (E): CA 56.870 56.870 57.130 -0.260 RESID 83 (E): CB 32.422 32.422 30.670 1.752 RESID 83 (E): H 7.476 7.476 7.710 -0.234 RESID 84 (Y): N 119.225 119.225 118.127 1.098 RESID 84 (Y): HA 4.766 4.766 4.751 0.015 RESID 84 (Y): CA 54.923 54.923 56.087 -1.164 RESID 84 (Y): CB 41.224 41.224 39.793 1.431 RESID 84 (Y): H 8.207 8.207 7.962 0.245 RESID 85 (Q): N 119.667 119.667 119.952 -0.285 RESID 85 (Q): HA 4.798 4.798 4.527 0.271 RESID 85 (Q): CA 53.203 53.203 54.663 -1.460 RESID 85 (Q): CB 29.366 29.366 28.335 1.031 RESID 85 (Q): H 8.264 8.264 8.744 -0.480 RESID 86 (P): HA 4.422 4.422 4.304 0.118 RESID 86 (P): CA 62.611 62.611 63.590 -0.979 RESID 86 (P): CB 31.850 31.850 32.172 -0.322 RESID 87 (R): N 121.150 121.150 123.081 -1.931 RESID 87 (R): HA 4.405 4.405 4.654 -0.249 RESID 87 (R): CA 55.600 55.600 53.026 2.574 RESID 87 (R): CB 29.301 29.301 30.267 -0.966 RESID 87 (R): H 8.254 8.254 8.307 -0.053 RESID 88 (P): HA 4.447 4.447 4.667 -0.220 RESID 88 (P): CA 62.979 62.979 62.619 0.360 RESID 88 (P): CB 32.270 32.270 32.602 -0.332 RESID 89 (V): N 125.682 125.682 125.898 -0.216 RESID 89 (V): HA 3.501 3.501 3.594 -0.093 RESID 89 (V): CA 67.411 67.411 66.246 1.165 RESID 89 (V): CB 31.635 31.635 32.002 -0.367 RESID 89 (V): H 8.678 8.678 8.672 0.006 RESID 90 (E): N 117.092 117.092 119.773 -2.681 RESID 90 (E): HA 4.027 4.027 4.092 -0.065 RESID 90 (E): CA 60.015 60.015 59.368 0.647 RESID 90 (E): CB 28.633 28.633 28.789 -0.156 RESID 90 (E): H 9.318 9.318 8.862 0.456 RESID 91 (V): N 119.967 119.967 120.482 -0.515 RESID 91 (V): HA 3.864 3.864 3.794 0.070 RESID 91 (V): CA 65.000 65.000 65.886 -0.886 RESID 91 (V): CB 31.901 31.901 31.505 0.396 RESID 91 (V): H 7.153 7.153 7.716 -0.563 RESID 92 (I): N 122.669 122.669 121.710 0.959 RESID 92 (I): HA 3.310 3.310 3.888 -0.578 RESID 92 (I): CA 66.711 66.711 65.474 1.237 RESID 92 (I): CB 38.563 38.563 37.910 0.653 RESID 92 (I): H 8.004 8.004 7.317 0.687 RESID 93 (I): N 115.049 115.049 120.485 -5.436 RESID 93 (I): HA 3.532 3.532 3.590 -0.058 RESID 93 (I): CA 65.085 65.085 65.826 -0.742 RESID 93 (I): CB 37.163 37.163 37.584 -0.422 RESID 93 (I): H 8.305 8.305 8.422 -0.117 RESID 94 (S): N 115.196 115.196 115.686 -0.490 RESID 94 (S): HA 4.101 4.101 4.080 0.021 RESID 94 (S): CA 62.300 62.300 62.562 -0.262 RESID 94 (S): H 7.927 7.927 8.379 -0.452 RESID 95 (S): N 117.891 117.891 118.139 -0.248 RESID 95 (S): HA 4.209 4.209 4.161 0.048 RESID 95 (S): CA 62.100 62.100 61.084 1.016 RESID 95 (S): CB 62.714 62.714 62.876 -0.162 RESID 95 (S): H 8.174 8.174 8.146 0.028 RESID 96 (A): N 123.830 123.830 124.372 -0.542 RESID 96 (A): HA 3.891 3.891 4.094 -0.203 RESID 96 (A): CA 55.276 55.276 55.497 -0.221 RESID 96 (A): CB 19.948 19.948 18.305 1.643 RESID 96 (A): H 8.110 8.110 8.318 -0.208 RESID 97 (K): N 115.893 115.893 116.759 -0.866 RESID 97 (K): HA 3.808 3.808 4.017 -0.209 RESID 97 (K): CA 60.349 60.349 59.118 1.231 RESID 97 (K): CB 32.698 32.698 32.400 0.298 RESID 97 (K): H 8.218 8.218 8.244 -0.026 RESID 98 (E): N 117.006 117.006 117.672 -0.666 RESID 98 (E): HA 4.140 4.140 4.114 0.026 RESID 98 (E): CA 58.222 58.222 58.243 -0.021 RESID 98 (E): CB 29.776 29.776 29.958 -0.182 RESID 98 (E): H 7.474 7.474 7.810 -0.336 RESID 99 (M): N 114.572 114.572 117.463 -2.891 RESID 99 (M): HA 4.533 4.533 4.441 0.092 RESID 99 (M): CA 55.292 55.292 55.983 -0.692 RESID 99 (M): CB 33.777 33.777 33.374 0.403 RESID 99 (M): H 7.378 7.378 8.335 -0.957 RESID 100 (V): N 119.104 119.104 118.790 0.314 RESID 100 (V): HA 3.266 3.266 3.632 -0.366 RESID 100 (V): CA 66.047 66.047 65.399 0.648 RESID 100 (V): CB 31.325 31.325 32.013 -0.688 RESID 100 (V): H 7.056 7.056 8.245 -1.189 RESID 101 (G): N 116.779 116.779 115.380 1.399 RESID 101 (G): CA 44.651 44.651 44.798 -0.147 RESID 101 (G): H 8.979 8.979 8.683 0.296 RESID 102 (Q): N 119.990 119.990 120.628 -0.638 RESID 102 (Q): HA 4.197 4.197 4.367 -0.170 RESID 102 (Q): C 174.994 174.994 175.434 -0.440 RESID 102 (Q): CA 56.663 56.663 55.418 1.245 RESID 102 (Q): CB 28.936 28.936 29.912 -0.976 RESID 102 (Q): H 8.103 8.103 7.803 0.300 RESID 103 (K): N 120.261 120.261 122.851 -2.590 RESID 103 (K): HA 5.266 5.266 4.967 0.299 RESID 103 (K): CA 54.642 54.642 55.868 -1.226 RESID 103 (K): CB 34.196 34.196 34.300 -0.104 RESID 103 (K): H 8.310 8.310 8.428 -0.118 RESID 104 (M): N 119.868 119.868 119.520 0.348 RESID 104 (M): HA 4.692 4.692 4.810 -0.118 RESID 104 (M): CA 54.276 54.276 54.443 -0.167 RESID 104 (M): CB 36.831 36.831 37.360 -0.529 RESID 104 (M): H 8.556 8.556 8.842 -0.286 RESID 105 (K): N 120.932 120.932 120.422 0.510 RESID 105 (K): HA 4.366 4.366 4.232 0.134 RESID 105 (K): CA 57.100 57.100 56.907 0.193 RESID 105 (K): CB 32.890 32.890 32.882 0.008 RESID 105 (K): H 8.257 8.257 8.445 -0.188 RESID 106 (Y): N 122.600 122.600 117.379 5.221 RESID 106 (Y): HA 4.418 4.418 4.822 -0.404 RESID 106 (Y): CA 56.726 56.726 56.818 -0.092 RESID 106 (Y): CB 38.561 38.561 38.594 -0.033 RESID 106 (Y): H 8.378 8.378 7.841 0.537 RESID 107 (S): N 116.904 116.904 119.205 -2.301 RESID 107 (S): CA 56.717 56.717 58.475 -1.758 RESID 107 (S): CB 63.983 63.983 63.585 0.398 RESID 107 (S): H 8.044 8.044 7.861 0.183 RESID 109 (V): HA 4.013 4.013 3.867 0.146 RESID 109 (V): CA 64.307 64.307 64.022 0.285 RESID 109 (V): CB 32.000 32.000 32.178 -0.178 RESID 111 (R): HA 4.372 4.372 4.537 -0.165 RESID 111 (R): CA 57.100 57.100 56.464 0.636 RESID 111 (R): CB 28.110 28.110 30.512 -2.402 RESID 113 (C): HA 4.488 4.488 4.300 0.188 RESID 113 (C): CA 61.609 61.609 63.904 -2.295 RESID 113 (C): CB 26.800 26.800 27.889 -1.089 RESID 114 (E): N 125.287 125.287 119.526 5.761 RESID 114 (E): HA 3.439 3.439 3.422 0.017 RESID 114 (E): CA 58.669 58.669 58.664 0.005 RESID 114 (E): CB 30.058 30.058 27.607 2.451 RESID 114 (E): H 7.720 7.720 8.688 -0.968 RESID 115 (H): N 119.008 119.008 119.760 -0.752 RESID 115 (H): HA 4.397 4.397 4.293 0.104 RESID 115 (H): CA 58.460 58.460 59.359 -0.899 RESID 115 (H): CB 30.061 30.061 29.675 0.386 RESID 115 (H): H 8.051 8.051 7.531 0.520 RESID 116 (F): N 117.059 117.059 122.055 -4.996 RESID 116 (F): HA 4.348 4.348 4.086 0.262 RESID 116 (F): CA 61.077 61.077 61.361 -0.284 RESID 116 (F): CB 39.598 39.598 38.875 0.723 RESID 116 (F): H 8.168 8.168 8.624 -0.457 RESID 117 (V): N 107.857 107.857 114.301 -6.444 RESID 117 (V): HA 3.865 3.865 3.045 0.820 RESID 117 (V): CA 64.591 64.591 65.421 -0.830 RESID 117 (V): CB 30.573 30.573 31.224 -0.651 RESID 117 (V): H 7.080 7.080 8.180 -1.100 RESID 118 (T): N 117.382 117.382 117.474 -0.092 RESID 118 (T): HA 4.046 4.046 3.885 0.161 RESID 118 (T): CA 66.745 66.745 66.813 -0.068 RESID 118 (T): CB 68.185 68.185 68.633 -0.448 RESID 118 (T): H 8.465 8.465 7.810 0.655 RESID 119 (Q): N 121.900 121.900 120.607 1.293 RESID 119 (Q): HA 3.885 3.885 4.126 -0.241 RESID 119 (Q): CA 59.002 59.002 58.758 0.244 RESID 119 (Q): CB 27.611 27.611 28.243 -0.632 RESID 119 (Q): H 8.074 8.074 8.318 -0.244 RESID 120 (L): N 117.899 117.899 119.123 -1.224 RESID 120 (L): HA 3.835 3.835 3.977 -0.142 RESID 120 (L): CA 57.427 57.427 57.769 -0.342 RESID 120 (L): CB 42.234 42.234 41.258 0.976 RESID 120 (L): H 6.829 6.829 7.612 -0.783 RESID 121 (R): N 117.250 117.250 118.101 -0.851 RESID 121 (R): HA 3.920 3.920 4.136 -0.216 RESID 121 (R): CA 59.043 59.043 58.656 0.387 RESID 121 (R): CB 30.256 30.256 30.718 -0.462 RESID 121 (R): H 7.677 7.677 7.603 0.074 RESID 122 (Y): N 111.508 111.508 120.965 -9.457 RESID 122 (Y): HA 4.640 4.640 4.116 0.524 RESID 122 (Y): CA 58.522 58.522 59.132 -0.610 RESID 122 (Y): CB 39.674 39.674 38.322 1.352 RESID 122 (Y): H 8.114 8.114 8.770 -0.656 RESID 123 (G): N 109.399 109.399 105.508 3.891 RESID 123 (G): CA 45.341 45.341 45.388 -0.047 RESID 123 (G): H 8.032 8.032 8.040 -0.008 RESID 124 (K): N 117.936 117.936 120.836 -2.900 RESID 124 (K): HA 4.352 4.352 4.106 0.246 RESID 124 (K): CA 55.200 55.200 57.328 -2.128 RESID 124 (K): CB 33.998 33.998 32.591 1.407 RESID 124 (K): H 7.402 7.402 7.603 -0.201 N HA C CA CB H RESID 4 (P): ----- 0.094 ----- -0.565 -0.342 ----- RESID 5 (H): ----- -0.004 ----- 1.492 -1.360 -0.789 RESID 6 (Q): ----- 0.033 ----- -1.425 0.529 ----- RESID 7 (E): -2.593 -0.084 ----- 0.578 -0.440 -0.208 RESID 8 (P): ----- -0.188 ----- 0.184 -1.572 ----- RESID 9 (K): 3.307 0.243 ----- 0.389 -1.270 0.468 RESID 10 (P): ----- -0.563 ----- 0.209 0.145 ----- RESID 11 (G): -2.158 ----- ----- 0.046 ----- 0.158 RESID 12 (D): -2.423 -0.135 ----- 0.286 1.422 0.254 RESID 13 (L): -2.467 0.006 ----- -0.421 -1.740 0.061 RESID 14 (I): -1.351 -0.344 ----- -1.590 -1.298 -0.017 RESID 15 (E): 2.089 -1.087 ----- -0.215 -0.533 -0.449 RESID 16 (I): 0.203 -0.426 ----- 0.949 -0.650 -0.013 RESID 17 (F): 0.397 -0.211 ----- 2.204 -0.262 -0.520 RESID 18 (R): 0.854 0.154 ----- 0.329 -2.775 -0.105 RESID 19 (L): -4.356 0.328 ----- -0.062 -1.617 -0.525 RESID 20 (G): 2.032 ----- ----- 0.600 ----- -0.178 RESID 21 (Y): 0.192 -0.037 ----- 0.594 -0.572 0.107 RESID 22 (E): -6.312 0.730 ----- -0.475 1.901 -0.482 RESID 23 (H): 0.928 0.564 ----- -0.676 1.000 0.447 RESID 24 (W): 2.872 0.281 ----- -0.313 -1.715 -1.743 RESID 25 (A): -0.513 -0.347 ----- -0.441 -0.366 0.248 RESID 26 (L): -0.864 -0.103 ----- 0.983 1.327 -0.135 RESID 27 (Y): -0.649 0.055 ----- 1.289 -1.312 0.856 RESID 28 (I): -1.943 0.032 ----- 0.539 -0.262 0.153 RESID 29 (G): ----- ----- ----- -0.421 ----- -0.191 RESID 30 (D): ----- 0.077 ----- 0.515 -0.087 -2.121 RESID 31 (G): 22.522 ----- ----- 0.420 ----- 0.252 RESID 32 (Y): -0.406 -0.192 ----- 0.699 1.204 0.142 RESID 33 (V): -5.019 0.385 ----- -2.214 -0.403 -0.083 RESID 34 (I): -2.908 0.250 ----- 0.292 0.520 0.065 RESID 35 (H): 1.682 -0.323 ----- -0.045 1.786 -0.176 RESID 36 (L): 2.174 -0.983 ----- 0.539 -3.987 0.520 RESID 37 (A): 0.463 -0.833 ----- 0.871 0.066 -1.032 RESID 38 (P): ----- -0.600 ----- -1.203 -0.420 ----- RESID 39 (P): ----- 0.126 ----- -1.336 0.573 ----- RESID 40 (S): 5.277 0.247 ----- -1.564 1.535 0.430 RESID 41 (E): 1.905 -0.158 ----- 0.681 -1.590 1.324 RESID 42 (Y): 1.122 0.081 ----- 0.328 -1.809 -0.258 RESID 43 (P): ----- -0.223 ----- 0.848 -1.124 ----- RESID 44 (G): -0.309 ----- ----- 0.179 ----- -0.821 RESID 45 (A): -0.097 0.006 ----- 0.294 0.497 -0.292 RESID 46 (G): 1.080 ----- ----- -0.087 ----- 0.627 RESID 48 (S): -0.890 0.448 ----- ----- ----- -0.301 RESID 49 (S): ----- 0.224 ----- 0.712 -0.164 ----- RESID 50 (V): 3.642 0.264 ----- -0.776 2.879 -0.203 RESID 51 (F): -0.877 0.042 ----- 0.623 2.094 0.614 RESID 52 (S): -0.405 0.446 -1.274 -2.184 2.016 -1.132 RESID 53 (V): 2.636 0.081 ----- -1.875 0.659 -0.098 RESID 54 (L): 4.821 0.055 ----- -0.673 0.703 -0.025 RESID 55 (S): -0.061 -0.032 ----- -0.115 -0.248 -0.220 RESID 56 (N): ----- 0.462 ----- -0.602 0.386 ----- RESID 57 (S): 1.324 0.145 ----- 0.706 -1.405 0.172 RESID 58 (A): 3.300 -0.611 ----- 0.884 1.064 0.235 RESID 59 (E): -0.803 0.034 ----- -1.134 -0.385 -0.096 RESID 60 (V): -0.634 0.163 ----- -0.273 -0.552 -0.391 RESID 61 (K): 3.354 0.228 ----- 1.393 0.920 0.411 RESID 62 (R): 0.990 0.292 ----- -0.541 -0.498 0.165 RESID 63 (E): 2.028 0.229 ----- -0.113 2.918 -0.135 RESID 64 (R): 1.394 -0.100 ----- 0.043 -0.856 0.579 RESID 65 (L): -1.649 -0.288 ----- 0.013 0.098 0.134 RESID 66 (E): -2.571 0.052 ----- 0.058 0.404 0.580 RESID 67 (D): -0.062 0.069 ----- -0.311 -0.085 -1.273 RESID 68 (V): 0.492 -0.017 ----- -0.835 0.595 -0.779 RESID 69 (V): 4.410 -0.454 ----- 3.383 2.042 0.156 RESID 70 (G): -1.991 ----- ----- 1.699 ----- 0.025 RESID 71 (G): -2.982 ----- ----- -0.232 ----- 0.002 RESID 72 (C): 1.677 -0.739 ----- 2.377 -1.845 -0.159 RESID 73 (C): -0.540 -0.239 ----- 1.903 -2.130 0.296 RESID 74 (Y): 0.806 0.219 ----- -0.496 0.804 0.309 RESID 75 (R): -3.503 -0.173 ----- -0.724 -2.186 0.052 RESID 76 (V): 1.688 -0.233 ----- 1.925 -1.189 -0.808 RESID 77 (N): 0.624 -0.001 ----- -0.699 -0.541 -0.351 RESID 78 (N): 1.509 0.586 ----- -0.632 0.258 -0.106 RESID 79 (S): 1.525 0.142 ----- 2.270 0.602 0.165 RESID 80 (L): -0.527 0.739 ----- -0.771 0.435 0.220 RESID 81 (D): 1.733 0.814 ----- -0.416 -0.896 0.415 RESID 82 (H): ----- -0.181 ----- 2.210 0.335 ----- RESID 83 (E): -0.220 0.024 ----- -0.260 1.752 -0.234 RESID 84 (Y): 1.098 0.015 ----- -1.164 1.431 0.245 RESID 85 (Q): -0.285 0.271 ----- -1.460 1.031 -0.480 RESID 86 (P): ----- 0.118 ----- -0.979 -0.322 ----- RESID 87 (R): -1.931 -0.249 ----- 2.574 -0.966 -0.053 RESID 88 (P): ----- -0.220 ----- 0.360 -0.332 ----- RESID 89 (V): -0.216 -0.093 ----- 1.165 -0.367 0.006 RESID 90 (E): -2.681 -0.065 ----- 0.647 -0.156 0.456 RESID 91 (V): -0.515 0.070 ----- -0.886 0.396 -0.563 RESID 92 (I): 0.959 -0.578 ----- 1.237 0.653 0.687 RESID 93 (I): -5.436 -0.058 ----- -0.742 -0.422 -0.117 RESID 94 (S): -0.490 0.021 ----- -0.262 ----- -0.452 RESID 95 (S): -0.248 0.048 ----- 1.016 -0.162 0.028 RESID 96 (A): -0.542 -0.203 ----- -0.221 1.643 -0.208 RESID 97 (K): -0.866 -0.209 ----- 1.231 0.298 -0.026 RESID 98 (E): -0.666 0.026 ----- -0.021 -0.182 -0.336 RESID 99 (M): -2.891 0.092 ----- -0.692 0.403 -0.957 RESID 100 (V): 0.314 -0.366 ----- 0.648 -0.688 -1.189 RESID 101 (G): 1.399 ----- ----- -0.147 ----- 0.296 RESID 102 (Q): -0.638 -0.170 -0.440 1.245 -0.976 0.300 RESID 103 (K): -2.590 0.299 ----- -1.226 -0.104 -0.118 RESID 104 (M): 0.348 -0.118 ----- -0.167 -0.529 -0.286 RESID 105 (K): 0.510 0.134 ----- 0.193 0.008 -0.188 RESID 106 (Y): 5.221 -0.404 ----- -0.092 -0.033 0.537 RESID 107 (S): -2.301 ----- ----- -1.758 0.398 0.183 RESID 109 (V): ----- 0.146 ----- 0.285 -0.178 ----- RESID 111 (R): ----- -0.165 ----- 0.636 -2.402 ----- RESID 113 (C): ----- 0.188 ----- -2.295 -1.089 ----- RESID 114 (E): 5.761 0.017 ----- 0.005 2.451 -0.968 RESID 115 (H): -0.752 0.104 ----- -0.899 0.386 0.520 RESID 116 (F): -4.996 0.262 ----- -0.284 0.723 -0.457 RESID 117 (V): -6.444 0.820 ----- -0.830 -0.651 -1.100 RESID 118 (T): -0.092 0.161 ----- -0.068 -0.448 0.655 RESID 119 (Q): 1.293 -0.241 ----- 0.244 -0.632 -0.244 RESID 120 (L): -1.224 -0.142 ----- -0.342 0.976 -0.783 RESID 121 (R): -0.851 -0.216 ----- 0.387 -0.462 0.074 RESID 122 (Y): -9.457 0.524 ----- -0.610 1.352 -0.656 RESID 123 (G): 3.891 ----- ----- -0.047 ----- -0.008 RESID 124 (K): -2.900 0.246 ----- -2.128 1.407 -0.201 DATA CS_STAT_INFO N RMS: 3.416 ppm Count: 100 Average Difference: -0.042 +/- 3.432 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 125 Average Difference: -0.041 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.953 ppm Count: 2 Average Difference: 0.857 +/- 0.590 ppm DATA CS_STAT_INFO CA RMS: 1.060 ppm Count: 117 Average Difference: -0.055 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 1.202 ppm Count: 106 Average Difference: 0.046 +/- 1.207 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 103 Average Difference: 0.119 +/- 0.545 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (S): N 113.812 113.812 115.048 -1.236 RESID 3 (S): HA 4.697 4.697 4.742 -0.045 RESID 3 (S): CA 58.996 58.996 56.308 2.688 RESID 3 (S): CB 63.800 63.800 64.140 -0.340 RESID 3 (S): H 7.587 7.587 8.305 -0.718 RESID 4 (P): HA 4.413 4.413 4.551 -0.138 RESID 4 (P): CA 63.354 63.354 62.733 0.621 RESID 4 (P): CB 31.900 31.900 32.134 -0.234 RESID 5 (H): HA 4.557 4.557 4.121 0.436 RESID 5 (H): CA 56.230 56.230 56.951 -0.721 RESID 5 (H): CB 30.500 30.500 27.622 2.878 RESID 5 (H): H 6.984 6.984 8.296 -1.312 RESID 6 (Q): HA 4.288 4.288 4.315 -0.027 RESID 6 (Q): CA 55.174 55.174 56.572 -1.398 RESID 6 (Q): CB 30.042 30.042 29.138 0.904 RESID 7 (E): N 124.477 124.477 124.542 -0.065 RESID 7 (E): HA 4.489 4.489 4.492 -0.003 RESID 7 (E): CA 54.111 54.111 54.398 -0.286 RESID 7 (E): CB 29.912 29.912 29.885 0.027 RESID 7 (E): H 8.353 8.353 8.481 -0.128 RESID 8 (P): HA 4.344 4.344 4.268 0.076 RESID 8 (P): CA 62.398 62.398 62.330 0.068 RESID 8 (P): CB 31.400 31.400 32.318 -0.918 RESID 9 (K): N 122.328 122.328 120.198 2.130 RESID 9 (K): HA 4.873 4.873 4.928 -0.055 RESID 9 (K): CA 53.151 53.151 52.998 0.153 RESID 9 (K): CB 32.139 32.139 33.737 -1.598 RESID 9 (K): H 9.336 9.336 8.961 0.375 RESID 10 (P): HA 3.923 3.923 4.602 -0.679 RESID 10 (P): CA 64.534 64.534 63.698 0.836 RESID 10 (P): CB 31.629 31.629 31.820 -0.191 RESID 11 (G): N 112.758 112.758 114.193 -1.435 RESID 11 (G): CA 45.182 45.182 45.210 -0.028 RESID 11 (G): H 9.359 9.359 9.154 0.205 RESID 12 (D): N 120.500 120.500 122.282 -1.782 RESID 12 (D): HA 4.870 4.870 4.823 0.047 RESID 12 (D): CA 55.211 55.211 54.914 0.297 RESID 12 (D): CB 42.946 42.946 42.169 0.777 RESID 12 (D): H 8.277 8.277 8.139 0.138 RESID 13 (L): N 119.594 119.594 122.163 -2.569 RESID 13 (L): HA 4.977 4.977 5.094 -0.117 RESID 13 (L): CA 53.989 53.989 54.526 -0.537 RESID 13 (L): CB 41.198 41.198 43.109 -1.911 RESID 13 (L): H 9.103 9.103 8.616 0.487 RESID 14 (I): N 121.352 121.352 124.111 -2.759 RESID 14 (I): HA 4.610 4.610 4.901 -0.291 RESID 14 (I): CA 58.178 58.178 60.155 -1.977 RESID 14 (I): CB 39.213 39.213 40.345 -1.132 RESID 14 (I): H 9.221 9.221 9.358 -0.137 RESID 15 (E): N 129.555 129.555 127.856 1.699 RESID 15 (E): HA 3.218 3.218 4.517 -1.299 RESID 15 (E): CA 54.448 54.448 54.537 -0.089 RESID 15 (E): CB 31.783 31.783 32.465 -0.682 RESID 15 (E): H 8.625 8.625 9.204 -0.579 RESID 16 (I): N 125.258 125.258 125.158 0.100 RESID 16 (I): HA 4.109 4.109 4.642 -0.533 RESID 16 (I): CA 60.500 60.500 59.835 0.665 RESID 16 (I): CB 40.401 40.401 40.373 0.028 RESID 16 (I): H 8.557 8.557 8.678 -0.121 RESID 17 (F): N 127.058 127.058 128.058 -1.000 RESID 17 (F): HA 4.502 4.502 4.668 -0.166 RESID 17 (F): CA 58.939 58.939 57.080 1.859 RESID 17 (F): CB 37.496 37.496 37.542 -0.046 RESID 17 (F): H 8.500 8.500 9.158 -0.658 RESID 18 (R): N 124.569 124.569 121.141 3.428 RESID 18 (R): HA 4.650 4.650 4.380 0.270 RESID 18 (R): CA 54.596 54.596 55.200 -0.604 RESID 18 (R): CB 30.206 30.206 31.194 -0.988 RESID 18 (R): H 7.686 7.686 7.597 0.089 RESID 19 (L): N 121.049 121.049 120.989 0.060 RESID 19 (L): HA 4.424 4.424 4.256 0.168 RESID 19 (L): CA 56.123 56.123 55.857 0.266 RESID 19 (L): CB 40.296 40.296 41.865 -1.569 RESID 19 (L): H 8.103 8.103 8.719 -0.616 RESID 20 (G): N 115.623 115.623 112.355 3.268 RESID 20 (G): CA 45.736 45.736 45.582 0.154 RESID 20 (G): H 8.686 8.686 8.833 -0.147 RESID 21 (Y): N 115.905 115.905 120.736 -4.831 RESID 21 (Y): HA 4.760 4.760 4.699 0.061 RESID 21 (Y): CA 56.507 56.507 56.323 0.184 RESID 21 (Y): CB 38.631 38.631 41.402 -2.771 RESID 21 (Y): H 7.433 7.433 7.746 -0.313 RESID 22 (E): N 116.649 116.649 120.115 -3.466 RESID 22 (E): HA 5.160 5.160 4.456 0.704 RESID 22 (E): CA 56.255 56.255 55.936 0.319 RESID 22 (E): CB 32.167 32.167 30.227 1.940 RESID 22 (E): H 8.139 8.139 8.586 -0.447 RESID 23 (H): N 122.171 122.171 116.951 5.220 RESID 23 (H): HA 5.588 5.588 4.881 0.707 RESID 23 (H): CA 54.161 54.161 54.796 -0.635 RESID 23 (H): CB 34.370 34.370 33.442 0.928 RESID 23 (H): H 8.943 8.943 8.286 0.657 RESID 24 (W): N 124.412 124.412 117.838 6.574 RESID 24 (W): HA 5.697 5.697 5.634 0.063 RESID 24 (W): CA 55.906 55.906 56.484 -0.578 RESID 24 (W): CB 33.156 33.156 34.936 -1.780 RESID 24 (W): H 6.764 6.764 7.939 -1.175 RESID 25 (A): N 121.149 121.149 120.583 0.566 RESID 25 (A): HA 4.861 4.861 5.084 -0.223 RESID 25 (A): CA 50.352 50.352 51.151 -0.799 RESID 25 (A): CB 22.953 22.953 23.256 -0.303 RESID 25 (A): H 9.336 9.336 9.201 0.135 RESID 26 (L): N 122.472 122.472 122.715 -0.243 RESID 26 (L): HA 5.260 5.260 5.274 -0.014 RESID 26 (L): CA 53.641 53.641 52.862 0.779 RESID 26 (L): CB 45.421 45.421 43.693 1.728 RESID 26 (L): H 8.835 8.835 8.989 -0.154 RESID 27 (Y): N 128.215 128.215 128.808 -0.593 RESID 27 (Y): HA 4.752 4.752 4.703 0.049 RESID 27 (Y): CA 59.802 59.802 58.588 1.214 RESID 27 (Y): CB 38.670 38.670 40.150 -1.480 RESID 27 (Y): H 9.750 9.750 9.067 0.683 RESID 28 (I): N 119.796 119.796 121.313 -1.517 RESID 28 (I): HA 4.573 4.573 4.536 0.037 RESID 28 (I): CA 60.818 60.818 60.193 0.625 RESID 28 (I): CB 38.900 38.900 39.250 -0.350 RESID 28 (I): H 8.196 8.196 7.975 0.221 RESID 29 (G): CA 44.000 44.000 44.404 -0.404 RESID 29 (G): H 6.584 6.584 6.736 -0.152 RESID 30 (D): HA 4.422 4.422 4.371 0.051 RESID 30 (D): CA 55.640 55.640 55.160 0.480 RESID 30 (D): CB 40.253 40.253 40.343 -0.090 RESID 30 (D): H 6.837 6.837 8.975 -2.138 RESID 31 (G): N 124.953 124.953 103.321 21.632 RESID 31 (G): CA 45.538 45.538 45.251 0.287 RESID 31 (G): H 8.120 8.120 7.952 0.168 RESID 32 (Y): N 120.196 120.196 121.080 -0.884 RESID 32 (Y): HA 4.930 4.930 5.011 -0.081 RESID 32 (Y): CA 58.788 58.788 58.624 0.164 RESID 32 (Y): CB 41.995 41.995 40.458 1.537 RESID 32 (Y): H 7.843 7.843 7.664 0.179 RESID 33 (V): N 109.892 109.892 113.396 -3.504 RESID 33 (V): HA 5.466 5.466 5.201 0.265 RESID 33 (V): CA 57.460 57.460 59.344 -1.885 RESID 33 (V): CB 35.157 35.157 36.035 -0.878 RESID 33 (V): H 9.242 9.242 9.280 -0.038 RESID 34 (I): N 119.424 119.424 121.141 -1.717 RESID 34 (I): HA 5.555 5.555 5.365 0.190 RESID 34 (I): CA 60.331 60.331 59.943 0.388 RESID 34 (I): CB 40.932 40.932 40.768 0.164 RESID 34 (I): H 9.084 9.084 9.002 0.082 RESID 35 (H): N 123.118 123.118 120.627 2.491 RESID 35 (H): HA 5.158 5.158 5.370 -0.212 RESID 35 (H): CA 54.218 54.218 54.787 -0.569 RESID 35 (H): CB 35.000 35.000 32.200 2.800 RESID 35 (H): H 9.110 9.110 9.105 0.005 RESID 36 (L): N 123.704 123.704 120.194 3.510 RESID 36 (L): HA 4.084 4.084 4.832 -0.748 RESID 36 (L): CA 53.682 53.682 53.910 -0.229 RESID 36 (L): CB 41.631 41.631 44.148 -2.517 RESID 36 (L): H 8.991 8.991 9.047 -0.056 RESID 37 (A): N 129.765 129.765 125.063 4.702 RESID 37 (A): HA 4.327 4.327 4.903 -0.576 RESID 37 (A): CA 49.698 49.698 49.049 0.649 RESID 37 (A): CB 19.428 19.428 19.145 0.283 RESID 37 (A): H 8.050 8.050 8.680 -0.630 RESID 38 (P): HA 4.004 4.004 3.938 0.066 RESID 38 (P): CA 60.800 60.800 61.412 -0.612 RESID 38 (P): CB 30.528 30.528 31.031 -0.503 RESID 39 (P): HA 4.374 4.374 4.434 -0.060 RESID 39 (P): CA 62.900 62.900 62.749 0.151 RESID 39 (P): CB 32.000 32.000 32.180 -0.180 RESID 40 (S): N 114.906 114.906 117.323 -2.417 RESID 40 (S): HA 4.326 4.326 4.192 0.134 RESID 40 (S): CA 58.700 58.700 59.432 -0.732 RESID 40 (S): CB 64.004 64.004 63.544 0.460 RESID 40 (S): H 8.184 8.184 8.573 -0.389 RESID 41 (E): N 121.221 121.221 120.272 0.949 RESID 41 (E): HA 4.261 4.261 3.834 0.427 RESID 41 (E): CA 56.424 56.424 59.025 -2.601 RESID 41 (E): CB 30.514 30.514 29.143 1.371 RESID 41 (E): H 8.401 8.401 8.774 -0.373 RESID 42 (Y): N 121.900 121.900 119.892 2.008 RESID 42 (Y): HA 4.780 4.780 4.799 -0.019 RESID 42 (Y): CA 55.700 55.700 55.724 -0.024 RESID 42 (Y): CB 38.400 38.400 38.780 -0.380 RESID 42 (Y): H 8.117 8.117 7.882 0.235 RESID 43 (P): HA 4.403 4.403 4.420 -0.017 RESID 43 (P): CA 63.480 63.480 62.586 0.894 RESID 43 (P): CB 31.800 31.800 32.237 -0.437 RESID 44 (G): N 109.030 109.030 112.259 -3.229 RESID 44 (G): CA 45.244 45.244 44.850 0.394 RESID 44 (G): H 8.001 8.001 8.567 -0.566 RESID 45 (A): N 123.500 123.500 125.496 -1.996 RESID 45 (A): HA 4.312 4.312 4.347 -0.035 RESID 45 (A): CA 52.853 52.853 51.673 1.180 RESID 45 (A): CB 19.322 19.322 19.281 0.041 RESID 45 (A): H 8.082 8.082 8.419 -0.337 RESID 46 (G): N 108.151 108.151 107.428 0.723 RESID 46 (G): CA 45.460 45.460 44.900 0.560 RESID 46 (G): H 8.408 8.408 8.596 -0.188 RESID 48 (S): N 116.904 116.904 117.155 -0.251 RESID 48 (S): HA 4.700 4.700 4.230 0.470 RESID 48 (S): H 8.044 8.044 8.745 -0.701 RESID 49 (S): HA 4.456 4.456 4.278 0.178 RESID 49 (S): CA 58.713 58.713 60.409 -1.696 RESID 49 (S): CB 64.000 64.000 62.782 1.218 RESID 50 (V): N 120.352 120.352 123.463 -3.111 RESID 50 (V): HA 4.033 4.033 3.794 0.239 RESID 50 (V): CA 62.816 62.816 65.374 -2.558 RESID 50 (V): CB 32.416 32.416 31.688 0.728 RESID 50 (V): H 7.890 7.890 8.478 -0.588 RESID 51 (F): N 121.600 121.600 120.531 1.069 RESID 51 (F): HA 4.576 4.576 4.132 0.444 RESID 51 (F): CA 58.198 58.198 60.690 -2.492 RESID 51 (F): CB 39.470 39.470 39.210 0.260 RESID 51 (F): H 7.989 7.989 7.708 0.281 RESID 52 (S): N 116.521 116.521 113.472 3.049 RESID 52 (S): HA 4.429 4.429 4.348 0.081 RESID 52 (S): C 174.445 174.445 173.606 0.839 RESID 52 (S): CA 58.365 58.365 57.885 0.480 RESID 52 (S): CB 64.018 64.018 63.513 0.505 RESID 52 (S): H 8.018 8.018 7.767 0.251 RESID 53 (V): N 120.571 120.571 122.530 -1.959 RESID 53 (V): HA 4.103 4.103 3.481 0.622 RESID 53 (V): CA 62.979 62.979 64.950 -1.971 RESID 53 (V): CB 32.416 32.416 31.434 0.982 RESID 53 (V): H 7.959 7.959 7.379 0.580 RESID 54 (L): N 123.703 123.703 123.780 -0.077 RESID 54 (L): HA 4.366 4.366 3.797 0.569 RESID 54 (L): CA 55.500 55.500 56.934 -1.435 RESID 54 (L): CB 42.293 42.293 40.084 2.209 RESID 54 (L): H 8.095 8.095 8.986 -0.891 RESID 55 (S): N 115.309 115.309 114.539 0.770 RESID 55 (S): HA 4.399 4.399 4.243 0.156 RESID 55 (S): CA 58.365 58.365 58.802 -0.437 RESID 55 (S): CB 64.110 64.110 63.555 0.555 RESID 55 (S): H 8.063 8.063 7.831 0.232 RESID 56 (N): HA 4.918 4.918 4.610 0.308 RESID 56 (N): CA 53.151 53.151 53.766 -0.614 RESID 56 (N): CB 39.339 39.339 39.182 0.157 RESID 57 (S): N 115.102 115.102 114.333 0.769 RESID 57 (S): HA 4.694 4.694 4.549 0.145 RESID 57 (S): CA 58.307 58.307 57.130 1.177 RESID 57 (S): CB 64.838 64.838 66.067 -1.229 RESID 57 (S): H 8.065 8.065 8.166 -0.101 RESID 58 (A): N 125.610 125.610 123.127 2.483 RESID 58 (A): HA 4.494 4.494 4.775 -0.281 RESID 58 (A): CA 51.281 51.281 50.746 0.535 RESID 58 (A): CB 22.479 22.479 20.547 1.932 RESID 58 (A): H 8.548 8.548 8.458 0.090 RESID 59 (E): N 120.190 120.190 119.195 0.995 RESID 59 (E): HA 5.033 5.033 5.110 -0.077 RESID 59 (E): CA 54.004 54.004 54.234 -0.230 RESID 59 (E): CB 34.292 34.292 34.459 -0.168 RESID 59 (E): H 8.116 8.116 8.191 -0.075 RESID 60 (V): N 125.380 125.380 125.403 -0.023 RESID 60 (V): HA 4.338 4.338 4.051 0.287 RESID 60 (V): CA 62.784 62.784 63.236 -0.452 RESID 60 (V): CB 30.756 30.756 31.553 -0.797 RESID 60 (V): H 8.531 8.531 8.899 -0.368 RESID 61 (K): N 129.548 129.548 125.734 3.814 RESID 61 (K): HA 4.900 4.900 4.681 0.219 RESID 61 (K): CA 55.584 55.584 54.375 1.209 RESID 61 (K): CB 38.034 38.034 37.458 0.576 RESID 61 (K): H 9.068 9.068 8.761 0.307 RESID 62 (R): N 123.653 123.653 122.635 1.018 RESID 62 (R): HA 5.702 5.702 5.375 0.327 RESID 62 (R): CA 54.386 54.386 54.937 -0.551 RESID 62 (R): CB 31.958 31.958 32.382 -0.423 RESID 62 (R): H 8.749 8.749 8.560 0.189 RESID 63 (E): N 125.033 125.033 123.645 1.388 RESID 63 (E): HA 4.998 4.998 4.778 0.220 RESID 63 (E): CA 54.878 54.878 55.131 -0.253 RESID 63 (E): CB 36.983 36.983 33.985 2.998 RESID 63 (E): H 8.973 8.973 9.082 -0.109 RESID 64 (R): N 121.855 121.855 119.748 2.107 RESID 64 (R): HA 3.900 3.900 3.875 0.025 RESID 64 (R): CA 56.900 56.900 57.049 -0.149 RESID 64 (R): CB 29.546 29.546 30.120 -0.574 RESID 64 (R): H 9.273 9.273 8.596 0.677 RESID 65 (L): N 124.611 124.611 126.458 -1.847 RESID 65 (L): HA 3.570 3.570 3.847 -0.277 RESID 65 (L): CA 59.010 59.010 58.731 0.279 RESID 65 (L): CB 41.723 41.723 41.899 -0.176 RESID 65 (L): H 8.823 8.823 8.867 -0.044 RESID 66 (E): N 115.188 115.188 118.141 -2.953 RESID 66 (E): HA 3.835 3.835 3.759 0.076 RESID 66 (E): CA 59.654 59.654 59.998 -0.344 RESID 66 (E): CB 29.160 29.160 28.627 0.533 RESID 66 (E): H 9.360 9.360 8.770 0.590 RESID 67 (D): N 118.590 118.590 118.796 -0.206 RESID 67 (D): HA 4.460 4.460 4.392 0.068 RESID 67 (D): CA 56.567 56.567 56.432 0.135 RESID 67 (D): CB 40.670 40.670 40.694 -0.024 RESID 67 (D): H 6.806 6.806 8.184 -1.378 RESID 68 (V): N 119.985 119.985 119.063 0.922 RESID 68 (V): HA 3.616 3.616 3.659 -0.043 RESID 68 (V): CA 65.070 65.070 65.471 -0.401 RESID 68 (V): CB 32.167 32.167 32.066 0.101 RESID 68 (V): H 7.414 7.414 8.042 -0.628 RESID 69 (V): N 116.972 116.972 115.413 1.559 RESID 69 (V): HA 3.502 3.502 3.806 -0.304 RESID 69 (V): CA 65.337 65.337 63.927 1.410 RESID 69 (V): CB 32.036 32.036 31.115 0.921 RESID 69 (V): H 8.261 8.261 8.303 -0.042 RESID 70 (G): N 107.311 107.311 110.889 -3.578 RESID 70 (G): CA 47.610 47.610 46.511 1.099 RESID 70 (G): H 7.395 7.395 8.418 -1.023 RESID 71 (G): N 110.582 110.582 110.517 0.065 RESID 71 (G): CA 45.176 45.176 44.625 0.551 RESID 71 (G): H 8.831 8.831 8.521 0.310 RESID 72 (C): N 118.742 118.742 119.193 -0.451 RESID 72 (C): HA 4.498 4.498 4.481 0.017 RESID 72 (C): CA 60.154 60.154 59.679 0.475 RESID 72 (C): CB 29.295 29.295 28.669 0.626 RESID 72 (C): H 7.613 7.613 7.696 -0.083 RESID 73 (C): N 120.205 120.205 122.203 -1.998 RESID 73 (C): HA 4.531 4.531 4.586 -0.055 RESID 73 (C): CA 59.792 59.792 59.386 0.406 RESID 73 (C): CB 28.046 28.046 28.259 -0.213 RESID 73 (C): H 9.007 9.007 8.691 0.316 RESID 74 (Y): N 119.008 119.008 115.778 3.230 RESID 74 (Y): HA 5.597 5.597 5.599 -0.002 RESID 74 (Y): CA 55.590 55.590 56.602 -1.012 RESID 74 (Y): CB 41.876 41.876 40.949 0.927 RESID 74 (Y): H 8.141 8.141 8.123 0.018 RESID 75 (R): N 115.457 115.457 116.723 -1.266 RESID 75 (R): HA 4.639 4.639 4.717 -0.078 RESID 75 (R): CA 53.995 53.995 54.792 -0.797 RESID 75 (R): CB 33.235 33.235 34.276 -1.041 RESID 75 (R): H 9.008 9.008 8.985 0.023 RESID 76 (V): N 123.071 123.071 120.637 2.434 RESID 76 (V): HA 4.563 4.563 4.375 0.188 RESID 76 (V): CA 62.968 62.968 62.931 0.037 RESID 76 (V): CB 31.965 31.965 32.205 -0.240 RESID 76 (V): H 8.511 8.511 8.669 -0.158 RESID 77 (N): N 126.125 126.125 125.340 0.785 RESID 77 (N): HA 4.855 4.855 4.889 -0.034 RESID 77 (N): CA 52.072 52.072 52.333 -0.261 RESID 77 (N): CB 38.640 38.640 39.840 -1.200 RESID 77 (N): H 8.824 8.824 8.831 -0.007 RESID 78 (N): N 124.269 124.269 120.870 3.399 RESID 78 (N): HA 5.346 5.346 4.849 0.497 RESID 78 (N): CA 52.124 52.124 52.326 -0.202 RESID 78 (N): CB 36.948 36.948 37.052 -0.104 RESID 78 (N): H 8.685 8.685 8.603 0.082 RESID 79 (S): N 117.959 117.959 117.144 0.815 RESID 79 (S): HA 4.112 4.112 4.304 -0.192 RESID 79 (S): CA 62.669 62.669 60.546 2.123 RESID 79 (S): CB 63.727 63.727 63.256 0.471 RESID 79 (S): H 8.109 8.109 8.162 -0.053 RESID 80 (L): N 121.272 121.272 122.207 -0.935 RESID 80 (L): HA 4.470 4.470 3.939 0.531 RESID 80 (L): CA 55.542 55.542 56.097 -0.555 RESID 80 (L): CB 41.500 41.500 41.097 0.403 RESID 80 (L): H 7.947 7.947 8.015 -0.068 RESID 81 (D): N 121.692 121.692 120.165 1.527 RESID 81 (D): HA 5.090 5.090 4.281 0.809 RESID 81 (D): CA 56.604 56.604 57.137 -0.533 RESID 81 (D): CB 40.300 40.300 41.002 -0.702 RESID 81 (D): H 8.294 8.294 7.704 0.590 RESID 82 (H): HA 4.455 4.455 4.453 0.002 RESID 82 (H): CA 57.900 57.900 57.888 0.013 RESID 82 (H): CB 29.766 29.766 30.564 -0.797 RESID 83 (E): N 118.940 118.940 118.317 0.623 RESID 83 (E): HA 4.153 4.153 3.997 0.156 RESID 83 (E): CA 56.870 56.870 56.973 -0.103 RESID 83 (E): CB 32.422 32.422 30.710 1.712 RESID 83 (E): H 7.476 7.476 7.715 -0.239 RESID 84 (Y): N 119.225 119.225 118.229 0.996 RESID 84 (Y): HA 4.766 4.766 4.832 -0.066 RESID 84 (Y): CA 54.923 54.923 56.233 -1.310 RESID 84 (Y): CB 41.224 41.224 39.658 1.566 RESID 84 (Y): H 8.207 8.207 7.822 0.385 RESID 85 (Q): N 119.667 119.667 120.251 -0.584 RESID 85 (Q): HA 4.798 4.798 4.533 0.265 RESID 85 (Q): CA 53.203 53.203 54.390 -1.187 RESID 85 (Q): CB 29.366 29.366 28.356 1.010 RESID 85 (Q): H 8.264 8.264 8.633 -0.369 RESID 86 (P): HA 4.422 4.422 4.356 0.066 RESID 86 (P): CA 62.611 62.611 63.652 -1.041 RESID 86 (P): CB 31.850 31.850 32.122 -0.272 RESID 87 (R): N 121.150 121.150 120.594 0.556 RESID 87 (R): HA 4.405 4.405 4.772 -0.367 RESID 87 (R): CA 55.600 55.600 53.556 2.044 RESID 87 (R): CB 29.301 29.301 30.279 -0.978 RESID 87 (R): H 8.254 8.254 8.384 -0.130 RESID 88 (P): HA 4.447 4.447 4.689 -0.242 RESID 88 (P): CA 62.979 62.979 62.475 0.504 RESID 88 (P): CB 32.270 32.270 32.836 -0.565 RESID 89 (V): N 125.682 125.682 125.973 -0.291 RESID 89 (V): HA 3.501 3.501 3.687 -0.186 RESID 89 (V): CA 67.411 67.411 65.438 1.974 RESID 89 (V): CB 31.635 31.635 32.184 -0.549 RESID 89 (V): H 8.678 8.678 8.714 -0.036 RESID 90 (E): N 117.092 117.092 118.859 -1.767 RESID 90 (E): HA 4.027 4.027 4.100 -0.073 RESID 90 (E): CA 60.015 60.015 59.561 0.454 RESID 90 (E): CB 28.633 28.633 28.533 0.100 RESID 90 (E): H 9.318 9.318 8.880 0.438 RESID 91 (V): N 119.967 119.967 120.126 -0.159 RESID 91 (V): HA 3.864 3.864 3.823 0.041 RESID 91 (V): CA 65.000 65.000 65.145 -0.145 RESID 91 (V): CB 31.901 31.901 31.063 0.838 RESID 91 (V): H 7.153 7.153 7.662 -0.509 RESID 92 (I): N 122.669 122.669 122.198 0.471 RESID 92 (I): HA 3.310 3.310 3.934 -0.624 RESID 92 (I): CA 66.711 66.711 65.285 1.426 RESID 92 (I): CB 38.563 38.563 37.807 0.756 RESID 92 (I): H 8.004 8.004 7.331 0.673 RESID 93 (I): N 115.049 115.049 120.193 -5.144 RESID 93 (I): HA 3.532 3.532 3.698 -0.166 RESID 93 (I): CA 65.085 65.085 62.733 2.352 RESID 93 (I): CB 37.163 37.163 36.305 0.858 RESID 93 (I): H 8.305 8.305 8.267 0.038 RESID 94 (S): N 115.196 115.196 116.685 -1.489 RESID 94 (S): HA 4.101 4.101 4.090 0.011 RESID 94 (S): CA 62.300 62.300 62.579 -0.279 RESID 94 (S): H 7.927 7.927 8.350 -0.423 RESID 95 (S): N 117.891 117.891 118.459 -0.568 RESID 95 (S): HA 4.209 4.209 4.047 0.162 RESID 95 (S): CA 62.100 62.100 62.291 -0.191 RESID 95 (S): CB 62.714 62.714 62.907 -0.193 RESID 95 (S): H 8.174 8.174 8.324 -0.150 RESID 96 (A): N 123.830 123.830 124.270 -0.440 RESID 96 (A): HA 3.891 3.891 4.080 -0.189 RESID 96 (A): CA 55.276 55.276 55.494 -0.218 RESID 96 (A): CB 19.948 19.948 18.280 1.668 RESID 96 (A): H 8.110 8.110 8.144 -0.034 RESID 97 (K): N 115.893 115.893 118.541 -2.648 RESID 97 (K): HA 3.808 3.808 4.010 -0.202 RESID 97 (K): CA 60.349 60.349 59.276 1.073 RESID 97 (K): CB 32.698 32.698 32.425 0.273 RESID 97 (K): H 8.218 8.218 8.112 0.106 RESID 98 (E): N 117.006 117.006 118.192 -1.186 RESID 98 (E): HA 4.140 4.140 4.107 0.033 RESID 98 (E): CA 58.222 58.222 58.489 -0.267 RESID 98 (E): CB 29.776 29.776 29.655 0.121 RESID 98 (E): H 7.474 7.474 8.356 -0.882 RESID 99 (M): N 114.572 114.572 117.069 -2.497 RESID 99 (M): HA 4.533 4.533 4.366 0.167 RESID 99 (M): CA 55.292 55.292 56.108 -0.816 RESID 99 (M): CB 33.777 33.777 33.343 0.434 RESID 99 (M): H 7.378 7.378 8.113 -0.735 RESID 100 (V): N 119.104 119.104 118.559 0.545 RESID 100 (V): HA 3.266 3.266 3.629 -0.363 RESID 100 (V): CA 66.047 66.047 65.160 0.887 RESID 100 (V): CB 31.325 31.325 31.073 0.252 RESID 100 (V): H 7.056 7.056 8.011 -0.955 RESID 101 (G): N 116.779 116.779 114.668 2.111 RESID 101 (G): CA 44.651 44.651 44.860 -0.209 RESID 101 (G): H 8.979 8.979 8.897 0.082 RESID 102 (Q): N 119.990 119.990 120.740 -0.750 RESID 102 (Q): HA 4.197 4.197 4.401 -0.204 RESID 102 (Q): C 174.994 174.994 175.498 -0.504 RESID 102 (Q): CA 56.663 56.663 55.230 1.433 RESID 102 (Q): CB 28.936 28.936 30.113 -1.177 RESID 102 (Q): H 8.103 8.103 7.942 0.161 RESID 103 (K): N 120.261 120.261 122.997 -2.736 RESID 103 (K): HA 5.266 5.266 4.938 0.328 RESID 103 (K): CA 54.642 54.642 55.849 -1.207 RESID 103 (K): CB 34.196 34.196 33.986 0.210 RESID 103 (K): H 8.310 8.310 8.449 -0.139 RESID 104 (M): N 119.868 119.868 121.983 -2.115 RESID 104 (M): HA 4.692 4.692 4.727 -0.035 RESID 104 (M): CA 54.276 54.276 53.110 1.166 RESID 104 (M): CB 36.831 36.831 36.549 0.282 RESID 104 (M): H 8.556 8.556 9.028 -0.472 RESID 105 (K): N 120.932 120.932 124.303 -3.371 RESID 105 (K): HA 4.366 4.366 4.347 0.019 RESID 105 (K): CA 57.100 57.100 56.887 0.213 RESID 105 (K): CB 32.890 32.890 32.208 0.682 RESID 105 (K): H 8.257 8.257 8.636 -0.379 RESID 106 (Y): N 122.600 122.600 125.425 -2.825 RESID 106 (Y): HA 4.418 4.418 4.589 -0.171 RESID 106 (Y): CA 56.726 56.726 59.289 -2.563 RESID 106 (Y): CB 38.561 38.561 39.728 -1.167 RESID 106 (Y): H 8.378 8.378 8.663 -0.285 RESID 107 (S): N 116.904 116.904 116.541 0.363 RESID 107 (S): CA 56.717 56.717 58.665 -1.948 RESID 107 (S): CB 63.983 63.983 62.493 1.490 RESID 107 (S): H 8.044 8.044 7.967 0.077 RESID 109 (V): HA 4.013 4.013 3.901 0.112 RESID 109 (V): CA 64.307 64.307 64.267 0.040 RESID 109 (V): CB 32.000 32.000 32.137 -0.137 RESID 111 (R): HA 4.372 4.372 3.819 0.553 RESID 111 (R): CA 57.100 57.100 56.219 0.881 RESID 111 (R): CB 28.110 28.110 27.310 0.800 RESID 113 (C): HA 4.488 4.488 4.221 0.267 RESID 113 (C): CA 61.609 61.609 62.284 -0.675 RESID 113 (C): CB 26.800 26.800 27.137 -0.337 RESID 114 (E): N 125.287 125.287 121.845 3.442 RESID 114 (E): HA 3.439 3.439 3.572 -0.133 RESID 114 (E): CA 58.669 58.669 59.349 -0.680 RESID 114 (E): CB 30.058 30.058 28.700 1.358 RESID 114 (E): H 7.720 7.720 8.104 -0.384 RESID 115 (H): N 119.008 119.008 119.971 -0.963 RESID 115 (H): HA 4.397 4.397 4.190 0.207 RESID 115 (H): CA 58.460 58.460 59.987 -1.527 RESID 115 (H): CB 30.061 30.061 29.995 0.066 RESID 115 (H): H 8.051 8.051 8.451 -0.400 RESID 116 (F): N 117.059 117.059 120.587 -3.528 RESID 116 (F): HA 4.348 4.348 4.158 0.190 RESID 116 (F): CA 61.077 61.077 61.117 -0.040 RESID 116 (F): CB 39.598 39.598 38.994 0.604 RESID 116 (F): H 8.168 8.168 8.459 -0.291 RESID 117 (V): N 107.857 107.857 115.266 -7.409 RESID 117 (V): HA 3.865 3.865 3.249 0.616 RESID 117 (V): CA 64.591 64.591 65.701 -1.110 RESID 117 (V): CB 30.573 30.573 30.662 -0.089 RESID 117 (V): H 7.080 7.080 8.256 -1.176 RESID 118 (T): N 117.382 117.382 117.785 -0.403 RESID 118 (T): HA 4.046 4.046 3.912 0.134 RESID 118 (T): CA 66.745 66.745 67.060 -0.315 RESID 118 (T): CB 68.185 68.185 68.433 -0.248 RESID 118 (T): H 8.465 8.465 8.157 0.308 RESID 119 (Q): N 121.900 121.900 120.623 1.277 RESID 119 (Q): HA 3.885 3.885 4.064 -0.179 RESID 119 (Q): CA 59.002 59.002 58.621 0.381 RESID 119 (Q): CB 27.611 27.611 28.093 -0.482 RESID 119 (Q): H 8.074 8.074 8.243 -0.169 RESID 120 (L): N 117.899 117.899 118.525 -0.626 RESID 120 (L): HA 3.835 3.835 3.936 -0.101 RESID 120 (L): CA 57.427 57.427 57.923 -0.496 RESID 120 (L): CB 42.234 42.234 41.194 1.040 RESID 120 (L): H 6.829 6.829 7.565 -0.736 RESID 121 (R): N 117.250 117.250 117.677 -0.427 RESID 121 (R): HA 3.920 3.920 4.129 -0.209 RESID 121 (R): CA 59.043 59.043 58.566 0.477 RESID 121 (R): CB 30.256 30.256 30.946 -0.690 RESID 121 (R): H 7.677 7.677 7.631 0.046 RESID 122 (Y): N 111.508 111.508 121.211 -9.703 RESID 122 (Y): HA 4.640 4.640 3.996 0.644 RESID 122 (Y): CA 58.522 58.522 60.172 -1.651 RESID 122 (Y): CB 39.674 39.674 38.340 1.334 RESID 122 (Y): H 8.114 8.114 8.987 -0.873 RESID 123 (G): N 109.399 109.399 105.381 4.018 RESID 123 (G): CA 45.341 45.341 44.032 1.309 RESID 123 (G): H 8.032 8.032 7.663 0.369 RESID 124 (K): N 117.936 117.936 119.420 -1.484 RESID 124 (K): HA 4.352 4.352 4.054 0.298 RESID 124 (K): CA 55.200 55.200 55.680 -0.480 RESID 124 (K): CB 33.998 33.998 32.595 1.403 RESID 124 (K): H 7.402 7.402 7.089 0.313 N HA C CA CB H RESID 4 (P): ----- -0.138 ----- 0.621 -0.234 ----- RESID 5 (H): ----- 0.436 ----- -0.721 2.878 -1.312 RESID 6 (Q): ----- -0.027 ----- -1.398 0.904 ----- RESID 7 (E): -0.065 -0.003 ----- -0.286 0.027 -0.128 RESID 8 (P): ----- 0.076 ----- 0.068 -0.918 ----- RESID 9 (K): 2.130 -0.055 ----- 0.153 -1.598 0.375 RESID 10 (P): ----- -0.679 ----- 0.836 -0.191 ----- RESID 11 (G): -1.435 ----- ----- -0.028 ----- 0.205 RESID 12 (D): -1.782 0.047 ----- 0.297 0.777 0.138 RESID 13 (L): -2.569 -0.117 ----- -0.537 -1.911 0.487 RESID 14 (I): -2.759 -0.291 ----- -1.977 -1.132 -0.137 RESID 15 (E): 1.699 -1.299 ----- -0.089 -0.682 -0.579 RESID 16 (I): 0.100 -0.533 ----- 0.665 0.028 -0.121 RESID 17 (F): -1.000 -0.166 ----- 1.859 -0.046 -0.658 RESID 18 (R): 3.428 0.270 ----- -0.604 -0.988 0.089 RESID 19 (L): 0.060 0.168 ----- 0.266 -1.569 -0.616 RESID 20 (G): 3.268 ----- ----- 0.154 ----- -0.147 RESID 21 (Y): -4.831 0.061 ----- 0.184 -2.771 -0.313 RESID 22 (E): -3.466 0.704 ----- 0.319 1.940 -0.447 RESID 23 (H): 5.220 0.707 ----- -0.635 0.928 0.657 RESID 24 (W): 6.574 0.063 ----- -0.578 -1.780 -1.175 RESID 25 (A): 0.566 -0.223 ----- -0.799 -0.303 0.135 RESID 26 (L): -0.243 -0.014 ----- 0.779 1.728 -0.154 RESID 27 (Y): -0.593 0.049 ----- 1.214 -1.480 0.683 RESID 28 (I): -1.517 0.037 ----- 0.625 -0.350 0.221 RESID 29 (G): ----- ----- ----- -0.404 ----- -0.152 RESID 30 (D): ----- 0.051 ----- 0.480 -0.090 -2.138 RESID 31 (G): 21.632 ----- ----- 0.287 ----- 0.168 RESID 32 (Y): -0.884 -0.081 ----- 0.164 1.537 0.179 RESID 33 (V): -3.504 0.265 ----- -1.885 -0.878 -0.038 RESID 34 (I): -1.717 0.190 ----- 0.388 0.164 0.082 RESID 35 (H): 2.491 -0.212 ----- -0.569 2.800 0.005 RESID 36 (L): 3.510 -0.748 ----- -0.229 -2.517 -0.056 RESID 37 (A): 4.702 -0.576 ----- 0.649 0.283 -0.630 RESID 38 (P): ----- 0.066 ----- -0.612 -0.503 ----- RESID 39 (P): ----- -0.060 ----- 0.151 -0.180 ----- RESID 40 (S): -2.417 0.134 ----- -0.732 0.460 -0.389 RESID 41 (E): 0.949 0.427 ----- -2.601 1.371 -0.373 RESID 42 (Y): 2.008 -0.019 ----- -0.024 -0.380 0.235 RESID 43 (P): ----- -0.017 ----- 0.894 -0.437 ----- RESID 44 (G): -3.229 ----- ----- 0.394 ----- -0.566 RESID 45 (A): -1.996 -0.035 ----- 1.180 0.041 -0.337 RESID 46 (G): 0.723 ----- ----- 0.560 ----- -0.188 RESID 48 (S): -0.251 0.470 ----- ----- ----- -0.701 RESID 49 (S): ----- 0.178 ----- -1.696 1.218 ----- RESID 50 (V): -3.111 0.239 ----- -2.558 0.728 -0.588 RESID 51 (F): 1.069 0.444 ----- -2.492 0.260 0.281 RESID 52 (S): 3.049 0.081 0.839 0.480 0.505 0.251 RESID 53 (V): -1.959 0.622 ----- -1.971 0.982 0.580 RESID 54 (L): -0.077 0.569 ----- -1.435 2.209 -0.891 RESID 55 (S): 0.770 0.156 ----- -0.437 0.555 0.232 RESID 56 (N): ----- 0.308 ----- -0.614 0.157 ----- RESID 57 (S): 0.769 0.145 ----- 1.177 -1.229 -0.101 RESID 58 (A): 2.483 -0.281 ----- 0.535 1.932 0.090 RESID 59 (E): 0.995 -0.077 ----- -0.230 -0.168 -0.075 RESID 60 (V): -0.023 0.287 ----- -0.452 -0.797 -0.368 RESID 61 (K): 3.814 0.219 ----- 1.209 0.576 0.307 RESID 62 (R): 1.018 0.327 ----- -0.551 -0.423 0.189 RESID 63 (E): 1.388 0.220 ----- -0.253 2.998 -0.109 RESID 64 (R): 2.107 0.025 ----- -0.149 -0.574 0.677 RESID 65 (L): -1.847 -0.277 ----- 0.279 -0.176 -0.044 RESID 66 (E): -2.953 0.076 ----- -0.344 0.533 0.590 RESID 67 (D): -0.206 0.068 ----- 0.135 -0.024 -1.378 RESID 68 (V): 0.922 -0.043 ----- -0.401 0.101 -0.628 RESID 69 (V): 1.559 -0.304 ----- 1.410 0.921 -0.042 RESID 70 (G): -3.578 ----- ----- 1.099 ----- -1.023 RESID 71 (G): 0.065 ----- ----- 0.551 ----- 0.310 RESID 72 (C): -0.451 0.017 ----- 0.475 0.626 -0.083 RESID 73 (C): -1.998 -0.055 ----- 0.406 -0.213 0.316 RESID 74 (Y): 3.230 -0.002 ----- -1.012 0.927 0.018 RESID 75 (R): -1.266 -0.078 ----- -0.797 -1.041 0.023 RESID 76 (V): 2.434 0.188 ----- 0.037 -0.240 -0.158 RESID 77 (N): 0.785 -0.034 ----- -0.261 -1.200 -0.007 RESID 78 (N): 3.399 0.497 ----- -0.202 -0.104 0.082 RESID 79 (S): 0.815 -0.192 ----- 2.123 0.471 -0.053 RESID 80 (L): -0.935 0.531 ----- -0.555 0.403 -0.068 RESID 81 (D): 1.527 0.809 ----- -0.533 -0.702 0.590 RESID 82 (H): ----- 0.002 ----- 0.013 -0.797 ----- RESID 83 (E): 0.623 0.156 ----- -0.103 1.712 -0.239 RESID 84 (Y): 0.996 -0.066 ----- -1.310 1.566 0.385 RESID 85 (Q): -0.584 0.265 ----- -1.187 1.010 -0.369 RESID 86 (P): ----- 0.066 ----- -1.041 -0.272 ----- RESID 87 (R): 0.556 -0.367 ----- 2.044 -0.978 -0.130 RESID 88 (P): ----- -0.242 ----- 0.504 -0.565 ----- RESID 89 (V): -0.291 -0.186 ----- 1.974 -0.549 -0.036 RESID 90 (E): -1.767 -0.073 ----- 0.454 0.100 0.438 RESID 91 (V): -0.159 0.041 ----- -0.145 0.838 -0.509 RESID 92 (I): 0.471 -0.624 ----- 1.426 0.756 0.673 RESID 93 (I): -5.144 -0.166 ----- 2.352 0.858 0.038 RESID 94 (S): -1.489 0.011 ----- -0.279 ----- -0.423 RESID 95 (S): -0.568 0.162 ----- -0.191 -0.193 -0.150 RESID 96 (A): -0.440 -0.189 ----- -0.218 1.668 -0.034 RESID 97 (K): -2.648 -0.202 ----- 1.073 0.273 0.106 RESID 98 (E): -1.186 0.033 ----- -0.267 0.121 -0.882 RESID 99 (M): -2.497 0.167 ----- -0.816 0.434 -0.735 RESID 100 (V): 0.545 -0.363 ----- 0.887 0.252 -0.955 RESID 101 (G): 2.111 ----- ----- -0.209 ----- 0.082 RESID 102 (Q): -0.750 -0.204 -0.504 1.433 -1.177 0.161 RESID 103 (K): -2.736 0.328 ----- -1.207 0.210 -0.139 RESID 104 (M): -2.115 -0.035 ----- 1.166 0.282 -0.472 RESID 105 (K): -3.371 0.019 ----- 0.213 0.682 -0.379 RESID 106 (Y): -2.825 -0.171 ----- -2.563 -1.167 -0.285 RESID 107 (S): 0.363 ----- ----- -1.948 1.490 0.077 RESID 109 (V): ----- 0.112 ----- 0.040 -0.137 ----- RESID 111 (R): ----- 0.553 ----- 0.881 0.800 ----- RESID 113 (C): ----- 0.267 ----- -0.675 -0.337 ----- RESID 114 (E): 3.442 -0.133 ----- -0.680 1.358 -0.384 RESID 115 (H): -0.963 0.207 ----- -1.527 0.066 -0.400 RESID 116 (F): -3.528 0.190 ----- -0.040 0.604 -0.291 RESID 117 (V): -7.409 0.616 ----- -1.110 -0.089 -1.176 RESID 118 (T): -0.403 0.134 ----- -0.315 -0.248 0.308 RESID 119 (Q): 1.277 -0.179 ----- 0.381 -0.482 -0.169 RESID 120 (L): -0.626 -0.101 ----- -0.496 1.040 -0.736 RESID 121 (R): -0.427 -0.209 ----- 0.477 -0.690 0.046 RESID 122 (Y): -9.703 0.644 ----- -1.651 1.334 -0.873 RESID 123 (G): 4.018 ----- ----- 1.309 ----- 0.369 RESID 124 (K): -1.484 0.298 ----- -0.480 1.403 0.313 DATA CS_STAT_INFO N RMS: 3.336 ppm Count: 100 Average Difference: 0.014 +/- 3.353 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 125 Average Difference: -0.081 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.692 ppm Count: 2 Average Difference: -0.168 +/- 0.950 ppm DATA CS_STAT_INFO CA RMS: 1.035 ppm Count: 117 Average Difference: 0.066 +/- 1.037 ppm DATA CS_STAT_INFO CB RMS: 1.070 ppm Count: 106 Average Difference: -0.141 +/- 1.066 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 103 Average Difference: 0.158 +/- 0.492 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (S): N 113.812 113.812 117.658 -3.846 RESID 3 (S): HA 4.697 4.697 4.522 0.175 RESID 3 (S): CA 58.996 58.996 57.274 1.722 RESID 3 (S): CB 63.800 63.800 63.288 0.513 RESID 3 (S): H 7.587 7.587 8.395 -0.808 RESID 4 (P): HA 4.413 4.413 4.470 -0.057 RESID 4 (P): CA 63.354 63.354 62.959 0.395 RESID 4 (P): CB 31.900 31.900 32.376 -0.476 RESID 5 (H): HA 4.557 4.557 4.208 0.349 RESID 5 (H): CA 56.230 56.230 55.780 0.450 RESID 5 (H): CB 30.500 30.500 30.031 0.469 RESID 5 (H): H 6.984 6.984 8.525 -1.541 RESID 6 (Q): HA 4.288 4.288 4.405 -0.117 RESID 6 (Q): CA 55.174 55.174 56.077 -0.903 RESID 6 (Q): CB 30.042 30.042 29.549 0.493 RESID 7 (E): N 124.477 124.477 122.059 2.418 RESID 7 (E): HA 4.489 4.489 4.688 -0.199 RESID 7 (E): CA 54.111 54.111 53.732 0.379 RESID 7 (E): CB 29.912 29.912 31.363 -1.451 RESID 7 (E): H 8.353 8.353 8.363 -0.010 RESID 8 (P): HA 4.344 4.344 4.485 -0.141 RESID 8 (P): CA 62.398 62.398 62.222 0.176 RESID 8 (P): CB 31.400 31.400 32.645 -1.246 RESID 9 (K): N 122.328 122.328 119.327 3.001 RESID 9 (K): HA 4.873 4.873 4.935 -0.062 RESID 9 (K): CA 53.151 53.151 52.952 0.199 RESID 9 (K): CB 32.139 32.139 33.887 -1.748 RESID 9 (K): H 9.336 9.336 8.943 0.393 RESID 10 (P): HA 3.923 3.923 4.378 -0.455 RESID 10 (P): CA 64.534 64.534 64.292 0.242 RESID 10 (P): CB 31.629 31.629 31.586 0.043 RESID 11 (G): N 112.758 112.758 114.549 -1.791 RESID 11 (G): CA 45.182 45.182 45.201 -0.019 RESID 11 (G): H 9.359 9.359 9.054 0.305 RESID 12 (D): N 120.500 120.500 122.389 -1.889 RESID 12 (D): HA 4.870 4.870 4.835 0.035 RESID 12 (D): CA 55.211 55.211 54.825 0.386 RESID 12 (D): CB 42.946 42.946 41.822 1.124 RESID 12 (D): H 8.277 8.277 8.163 0.114 RESID 13 (L): N 119.594 119.594 123.264 -3.670 RESID 13 (L): HA 4.977 4.977 4.986 -0.009 RESID 13 (L): CA 53.989 53.989 53.940 0.049 RESID 13 (L): CB 41.198 41.198 42.053 -0.855 RESID 13 (L): H 9.103 9.103 8.693 0.410 RESID 14 (I): N 121.352 121.352 124.902 -3.550 RESID 14 (I): HA 4.610 4.610 4.735 -0.125 RESID 14 (I): CA 58.178 58.178 60.566 -2.388 RESID 14 (I): CB 39.213 39.213 39.900 -0.687 RESID 14 (I): H 9.221 9.221 9.386 -0.165 RESID 15 (E): N 129.555 129.555 127.963 1.592 RESID 15 (E): HA 3.218 3.218 4.696 -1.478 RESID 15 (E): CA 54.448 54.448 54.274 0.174 RESID 15 (E): CB 31.783 31.783 32.857 -1.074 RESID 15 (E): H 8.625 8.625 9.268 -0.643 RESID 16 (I): N 125.258 125.258 125.058 0.200 RESID 16 (I): HA 4.109 4.109 4.692 -0.583 RESID 16 (I): CA 60.500 60.500 59.559 0.941 RESID 16 (I): CB 40.401 40.401 40.742 -0.341 RESID 16 (I): H 8.557 8.557 8.617 -0.060 RESID 17 (F): N 127.058 127.058 127.595 -0.537 RESID 17 (F): HA 4.502 4.502 4.693 -0.191 RESID 17 (F): CA 58.939 58.939 58.439 0.500 RESID 17 (F): CB 37.496 37.496 39.563 -2.067 RESID 17 (F): H 8.500 8.500 8.984 -0.484 RESID 18 (R): N 124.569 124.569 121.776 2.793 RESID 18 (R): HA 4.650 4.650 4.678 -0.028 RESID 18 (R): CA 54.596 54.596 54.168 0.428 RESID 18 (R): CB 30.206 30.206 33.640 -3.434 RESID 18 (R): H 7.686 7.686 8.466 -0.780 RESID 19 (L): N 121.049 121.049 122.998 -1.949 RESID 19 (L): HA 4.424 4.424 4.211 0.213 RESID 19 (L): CA 56.123 56.123 55.958 0.165 RESID 19 (L): CB 40.296 40.296 41.379 -1.083 RESID 19 (L): H 8.103 8.103 8.572 -0.469 RESID 20 (G): N 115.623 115.623 113.949 1.674 RESID 20 (G): CA 45.736 45.736 44.660 1.076 RESID 20 (G): H 8.686 8.686 8.548 0.138 RESID 21 (Y): N 115.905 115.905 124.812 -8.907 RESID 21 (Y): HA 4.760 4.760 4.557 0.203 RESID 21 (Y): CA 56.507 56.507 57.958 -1.451 RESID 21 (Y): CB 38.631 38.631 39.252 -0.621 RESID 21 (Y): H 7.433 7.433 8.552 -1.119 RESID 22 (E): N 116.649 116.649 120.087 -3.438 RESID 22 (E): HA 5.160 5.160 4.382 0.778 RESID 22 (E): CA 56.255 56.255 56.725 -0.470 RESID 22 (E): CB 32.167 32.167 30.278 1.889 RESID 22 (E): H 8.139 8.139 8.551 -0.412 RESID 23 (H): N 122.171 122.171 117.417 4.754 RESID 23 (H): HA 5.588 5.588 4.823 0.765 RESID 23 (H): CA 54.161 54.161 54.678 -0.518 RESID 23 (H): CB 34.370 34.370 33.376 0.994 RESID 23 (H): H 8.943 8.943 8.427 0.516 RESID 24 (W): N 124.412 124.412 118.851 5.561 RESID 24 (W): HA 5.697 5.697 5.624 0.073 RESID 24 (W): CA 55.906 55.906 55.849 0.057 RESID 24 (W): CB 33.156 33.156 34.676 -1.520 RESID 24 (W): H 6.764 6.764 7.861 -1.097 RESID 25 (A): N 121.149 121.149 120.852 0.297 RESID 25 (A): HA 4.861 4.861 5.123 -0.262 RESID 25 (A): CA 50.352 50.352 50.923 -0.571 RESID 25 (A): CB 22.953 22.953 23.349 -0.396 RESID 25 (A): H 9.336 9.336 9.239 0.097 RESID 26 (L): N 122.472 122.472 122.997 -0.525 RESID 26 (L): HA 5.260 5.260 5.210 0.050 RESID 26 (L): CA 53.641 53.641 52.953 0.688 RESID 26 (L): CB 45.421 45.421 43.709 1.712 RESID 26 (L): H 8.835 8.835 8.997 -0.162 RESID 27 (Y): N 128.215 128.215 128.994 -0.779 RESID 27 (Y): HA 4.752 4.752 4.601 0.151 RESID 27 (Y): CA 59.802 59.802 58.494 1.308 RESID 27 (Y): CB 38.670 38.670 39.980 -1.310 RESID 27 (Y): H 9.750 9.750 9.002 0.748 RESID 28 (I): N 119.796 119.796 121.907 -2.111 RESID 28 (I): HA 4.573 4.573 4.491 0.082 RESID 28 (I): CA 60.818 60.818 60.292 0.526 RESID 28 (I): CB 38.900 38.900 39.194 -0.294 RESID 28 (I): H 8.196 8.196 7.840 0.356 RESID 29 (G): CA 44.000 44.000 44.170 -0.170 RESID 29 (G): H 6.584 6.584 6.669 -0.085 RESID 30 (D): HA 4.422 4.422 4.304 0.118 RESID 30 (D): CA 55.640 55.640 55.067 0.573 RESID 30 (D): CB 40.253 40.253 40.230 0.023 RESID 30 (D): H 6.837 6.837 8.810 -1.973 RESID 31 (G): N 124.953 124.953 102.589 22.364 RESID 31 (G): CA 45.538 45.538 45.215 0.323 RESID 31 (G): H 8.120 8.120 7.947 0.173 RESID 32 (Y): N 120.196 120.196 120.274 -0.078 RESID 32 (Y): HA 4.930 4.930 5.262 -0.332 RESID 32 (Y): CA 58.788 58.788 57.895 0.893 RESID 32 (Y): CB 41.995 41.995 40.835 1.160 RESID 32 (Y): H 7.843 7.843 7.687 0.156 RESID 33 (V): N 109.892 109.892 114.747 -4.855 RESID 33 (V): HA 5.466 5.466 5.153 0.313 RESID 33 (V): CA 57.460 57.460 59.393 -1.933 RESID 33 (V): CB 35.157 35.157 35.800 -0.643 RESID 33 (V): H 9.242 9.242 9.360 -0.118 RESID 34 (I): N 119.424 119.424 121.497 -2.073 RESID 34 (I): HA 5.555 5.555 5.349 0.206 RESID 34 (I): CA 60.331 60.331 59.976 0.355 RESID 34 (I): CB 40.932 40.932 40.518 0.414 RESID 34 (I): H 9.084 9.084 9.002 0.082 RESID 35 (H): N 123.118 123.118 120.619 2.499 RESID 35 (H): HA 5.158 5.158 5.356 -0.198 RESID 35 (H): CA 54.218 54.218 54.932 -0.714 RESID 35 (H): CB 35.000 35.000 32.199 2.801 RESID 35 (H): H 9.110 9.110 9.035 0.075 RESID 36 (L): N 123.704 123.704 120.873 2.831 RESID 36 (L): HA 4.084 4.084 4.824 -0.740 RESID 36 (L): CA 53.682 53.682 54.266 -0.584 RESID 36 (L): CB 41.631 41.631 44.083 -2.452 RESID 36 (L): H 8.991 8.991 9.036 -0.045 RESID 37 (A): N 129.765 129.765 125.066 4.699 RESID 37 (A): HA 4.327 4.327 4.949 -0.622 RESID 37 (A): CA 49.698 49.698 49.191 0.507 RESID 37 (A): CB 19.428 19.428 20.125 -0.697 RESID 37 (A): H 8.050 8.050 8.792 -0.742 RESID 38 (P): HA 4.004 4.004 4.818 -0.814 RESID 38 (P): CA 60.800 60.800 60.624 0.176 RESID 38 (P): CB 30.528 30.528 32.037 -1.509 RESID 39 (P): HA 4.374 4.374 4.507 -0.133 RESID 39 (P): CA 62.900 62.900 63.515 -0.615 RESID 39 (P): CB 32.000 32.000 32.347 -0.347 RESID 40 (S): N 114.906 114.906 113.664 1.242 RESID 40 (S): HA 4.326 4.326 4.153 0.173 RESID 40 (S): CA 58.700 58.700 59.750 -1.050 RESID 40 (S): CB 64.004 64.004 62.703 1.301 RESID 40 (S): H 8.184 8.184 8.831 -0.647 RESID 41 (E): N 121.221 121.221 120.057 1.164 RESID 41 (E): HA 4.261 4.261 4.592 -0.331 RESID 41 (E): CA 56.424 56.424 55.651 0.773 RESID 41 (E): CB 30.514 30.514 31.668 -1.154 RESID 41 (E): H 8.401 8.401 7.706 0.695 RESID 42 (Y): N 121.900 121.900 124.742 -2.842 RESID 42 (Y): HA 4.780 4.780 4.811 -0.031 RESID 42 (Y): CA 55.700 55.700 56.739 -1.039 RESID 42 (Y): CB 38.400 38.400 38.941 -0.541 RESID 42 (Y): H 8.117 8.117 8.592 -0.475 RESID 43 (P): HA 4.403 4.403 4.419 -0.016 RESID 43 (P): CA 63.480 63.480 62.937 0.543 RESID 43 (P): CB 31.800 31.800 32.764 -0.964 RESID 44 (G): N 109.030 109.030 106.994 2.036 RESID 44 (G): CA 45.244 45.244 44.492 0.752 RESID 44 (G): H 8.001 8.001 8.154 -0.153 RESID 45 (A): N 123.500 123.500 124.125 -0.625 RESID 45 (A): HA 4.312 4.312 4.379 -0.067 RESID 45 (A): CA 52.853 52.853 53.224 -0.371 RESID 45 (A): CB 19.322 19.322 19.696 -0.374 RESID 45 (A): H 8.082 8.082 8.672 -0.590 RESID 46 (G): N 108.151 108.151 106.378 1.773 RESID 46 (G): CA 45.460 45.460 45.330 0.130 RESID 46 (G): H 8.408 8.408 7.625 0.783 RESID 48 (S): N 116.904 116.904 117.149 -0.245 RESID 48 (S): HA 4.700 4.700 4.271 0.429 RESID 48 (S): H 8.044 8.044 8.413 -0.369 RESID 49 (S): HA 4.456 4.456 4.494 -0.038 RESID 49 (S): CA 58.713 58.713 60.808 -2.095 RESID 49 (S): CB 64.000 64.000 63.457 0.543 RESID 50 (V): N 120.352 120.352 116.451 3.901 RESID 50 (V): HA 4.033 4.033 3.932 0.101 RESID 50 (V): CA 62.816 62.816 64.574 -1.758 RESID 50 (V): CB 32.416 32.416 31.565 0.851 RESID 50 (V): H 7.890 7.890 7.958 -0.068 RESID 51 (F): N 121.600 121.600 120.358 1.242 RESID 51 (F): HA 4.576 4.576 4.805 -0.229 RESID 51 (F): CA 58.198 58.198 59.489 -1.291 RESID 51 (F): CB 39.470 39.470 41.807 -2.337 RESID 51 (F): H 7.989 7.989 7.922 0.067 RESID 52 (S): N 116.521 116.521 118.255 -1.734 RESID 52 (S): HA 4.429 4.429 4.403 0.026 RESID 52 (S): C 174.445 174.445 174.608 -0.163 RESID 52 (S): CA 58.365 58.365 58.401 -0.036 RESID 52 (S): CB 64.018 64.018 62.342 1.676 RESID 52 (S): H 8.018 8.018 8.506 -0.488 RESID 53 (V): N 120.571 120.571 119.670 0.901 RESID 53 (V): HA 4.103 4.103 4.224 -0.121 RESID 53 (V): CA 62.979 62.979 63.099 -0.120 RESID 53 (V): CB 32.416 32.416 32.289 0.127 RESID 53 (V): H 7.959 7.959 7.905 0.054 RESID 54 (L): N 123.703 123.703 126.795 -3.092 RESID 54 (L): HA 4.366 4.366 4.591 -0.225 RESID 54 (L): CA 55.500 55.500 54.734 0.766 RESID 54 (L): CB 42.293 42.293 45.575 -3.282 RESID 54 (L): H 8.095 8.095 8.138 -0.043 RESID 55 (S): N 115.309 115.309 118.783 -3.474 RESID 55 (S): HA 4.399 4.399 4.417 -0.018 RESID 55 (S): CA 58.365 58.365 58.884 -0.519 RESID 55 (S): CB 64.110 64.110 63.470 0.640 RESID 55 (S): H 8.063 8.063 8.273 -0.210 RESID 56 (N): HA 4.918 4.918 4.866 0.052 RESID 56 (N): CA 53.151 53.151 53.172 -0.021 RESID 56 (N): CB 39.339 39.339 40.162 -0.823 RESID 57 (S): N 115.102 115.102 114.757 0.345 RESID 57 (S): HA 4.694 4.694 5.305 -0.611 RESID 57 (S): CA 58.307 58.307 57.199 1.109 RESID 57 (S): CB 64.838 64.838 66.405 -1.567 RESID 57 (S): H 8.065 8.065 8.467 -0.402 RESID 58 (A): N 125.610 125.610 123.864 1.746 RESID 58 (A): HA 4.494 4.494 4.882 -0.388 RESID 58 (A): CA 51.281 51.281 50.386 0.895 RESID 58 (A): CB 22.479 22.479 22.085 0.394 RESID 58 (A): H 8.548 8.548 9.094 -0.546 RESID 59 (E): N 120.190 120.190 121.873 -1.683 RESID 59 (E): HA 5.033 5.033 5.015 0.018 RESID 59 (E): CA 54.004 54.004 53.823 0.181 RESID 59 (E): CB 34.292 34.292 32.724 1.568 RESID 59 (E): H 8.116 8.116 8.482 -0.366 RESID 60 (V): N 125.380 125.380 127.069 -1.689 RESID 60 (V): HA 4.338 4.338 4.108 0.230 RESID 60 (V): CA 62.784 62.784 63.078 -0.294 RESID 60 (V): CB 30.756 30.756 31.496 -0.740 RESID 60 (V): H 8.531 8.531 8.926 -0.395 RESID 61 (K): N 129.548 129.548 127.279 2.269 RESID 61 (K): HA 4.900 4.900 4.725 0.175 RESID 61 (K): CA 55.584 55.584 54.267 1.317 RESID 61 (K): CB 38.034 38.034 37.047 0.987 RESID 61 (K): H 9.068 9.068 8.781 0.287 RESID 62 (R): N 123.653 123.653 123.021 0.632 RESID 62 (R): HA 5.702 5.702 5.092 0.610 RESID 62 (R): CA 54.386 54.386 55.603 -1.217 RESID 62 (R): CB 31.958 31.958 31.810 0.148 RESID 62 (R): H 8.749 8.749 8.616 0.133 RESID 63 (E): N 125.033 125.033 125.305 -0.272 RESID 63 (E): HA 4.998 4.998 4.742 0.256 RESID 63 (E): CA 54.878 54.878 54.829 0.049 RESID 63 (E): CB 36.983 36.983 33.900 3.083 RESID 63 (E): H 8.973 8.973 9.353 -0.380 RESID 64 (R): N 121.855 121.855 122.512 -0.657 RESID 64 (R): HA 3.900 3.900 4.059 -0.159 RESID 64 (R): CA 56.900 56.900 56.565 0.335 RESID 64 (R): CB 29.546 29.546 30.244 -0.698 RESID 64 (R): H 9.273 9.273 8.773 0.500 RESID 65 (L): N 124.611 124.611 126.989 -2.378 RESID 65 (L): HA 3.570 3.570 3.868 -0.298 RESID 65 (L): CA 59.010 59.010 58.924 0.086 RESID 65 (L): CB 41.723 41.723 41.659 0.064 RESID 65 (L): H 8.823 8.823 8.734 0.089 RESID 66 (E): N 115.188 115.188 117.777 -2.589 RESID 66 (E): HA 3.835 3.835 3.767 0.068 RESID 66 (E): CA 59.654 59.654 59.408 0.246 RESID 66 (E): CB 29.160 29.160 28.582 0.578 RESID 66 (E): H 9.360 9.360 8.697 0.663 RESID 67 (D): N 118.590 118.590 118.271 0.319 RESID 67 (D): HA 4.460 4.460 4.377 0.083 RESID 67 (D): CA 56.567 56.567 56.680 -0.113 RESID 67 (D): CB 40.670 40.670 40.710 -0.040 RESID 67 (D): H 6.806 6.806 7.994 -1.188 RESID 68 (V): N 119.985 119.985 118.498 1.487 RESID 68 (V): HA 3.616 3.616 3.633 -0.017 RESID 68 (V): CA 65.070 65.070 65.302 -0.232 RESID 68 (V): CB 32.167 32.167 31.628 0.539 RESID 68 (V): H 7.414 7.414 8.035 -0.621 RESID 69 (V): N 116.972 116.972 113.085 3.887 RESID 69 (V): HA 3.502 3.502 4.088 -0.586 RESID 69 (V): CA 65.337 65.337 61.342 3.995 RESID 69 (V): CB 32.036 32.036 30.372 1.665 RESID 69 (V): H 8.261 8.261 8.141 0.120 RESID 70 (G): N 107.311 107.311 109.351 -2.040 RESID 70 (G): CA 47.610 47.610 45.664 1.946 RESID 70 (G): H 7.395 7.395 7.107 0.288 RESID 71 (G): N 110.582 110.582 113.600 -3.018 RESID 71 (G): CA 45.176 45.176 45.459 -0.283 RESID 71 (G): H 8.831 8.831 8.790 0.041 RESID 72 (C): N 118.742 118.742 116.427 2.315 RESID 72 (C): HA 4.498 4.498 5.103 -0.605 RESID 72 (C): CA 60.154 60.154 57.791 2.363 RESID 72 (C): CB 29.295 29.295 31.053 -1.758 RESID 72 (C): H 7.613 7.613 7.795 -0.182 RESID 73 (C): N 120.205 120.205 119.522 0.683 RESID 73 (C): HA 4.531 4.531 4.977 -0.446 RESID 73 (C): CA 59.792 59.792 57.542 2.250 RESID 73 (C): CB 28.046 28.046 30.411 -2.365 RESID 73 (C): H 9.007 9.007 8.822 0.185 RESID 74 (Y): N 119.008 119.008 120.801 -1.793 RESID 74 (Y): HA 5.597 5.597 5.628 -0.031 RESID 74 (Y): CA 55.590 55.590 55.809 -0.219 RESID 74 (Y): CB 41.876 41.876 42.208 -0.332 RESID 74 (Y): H 8.141 8.141 8.489 -0.348 RESID 75 (R): N 115.457 115.457 116.765 -1.308 RESID 75 (R): HA 4.639 4.639 4.652 -0.013 RESID 75 (R): CA 53.995 53.995 54.855 -0.860 RESID 75 (R): CB 33.235 33.235 33.812 -0.577 RESID 75 (R): H 9.008 9.008 9.003 0.005 RESID 76 (V): N 123.071 123.071 122.062 1.009 RESID 76 (V): HA 4.563 4.563 4.496 0.067 RESID 76 (V): CA 62.968 62.968 61.709 1.259 RESID 76 (V): CB 31.965 31.965 32.122 -0.157 RESID 76 (V): H 8.511 8.511 9.358 -0.847 RESID 77 (N): N 126.125 126.125 126.045 0.080 RESID 77 (N): HA 4.855 4.855 4.825 0.030 RESID 77 (N): CA 52.072 52.072 52.421 -0.349 RESID 77 (N): CB 38.640 38.640 39.147 -0.507 RESID 77 (N): H 8.824 8.824 9.060 -0.236 RESID 78 (N): N 124.269 124.269 119.759 4.510 RESID 78 (N): HA 5.346 5.346 4.761 0.585 RESID 78 (N): CA 52.124 52.124 52.125 -0.001 RESID 78 (N): CB 36.948 36.948 37.289 -0.341 RESID 78 (N): H 8.685 8.685 8.648 0.037 RESID 79 (S): N 117.959 117.959 118.434 -0.475 RESID 79 (S): HA 4.112 4.112 4.300 -0.188 RESID 79 (S): CA 62.669 62.669 60.457 2.212 RESID 79 (S): CB 63.727 63.727 63.509 0.218 RESID 79 (S): H 8.109 8.109 8.076 0.033 RESID 80 (L): N 121.272 121.272 122.212 -0.940 RESID 80 (L): HA 4.470 4.470 4.125 0.345 RESID 80 (L): CA 55.542 55.542 56.227 -0.685 RESID 80 (L): CB 41.500 41.500 41.140 0.360 RESID 80 (L): H 7.947 7.947 7.957 -0.010 RESID 81 (D): N 121.692 121.692 119.081 2.611 RESID 81 (D): HA 5.090 5.090 4.445 0.645 RESID 81 (D): CA 56.604 56.604 56.987 -0.383 RESID 81 (D): CB 40.300 40.300 40.941 -0.641 RESID 81 (D): H 8.294 8.294 8.146 0.148 RESID 82 (H): HA 4.455 4.455 4.518 -0.063 RESID 82 (H): CA 57.900 57.900 57.971 -0.071 RESID 82 (H): CB 29.766 29.766 30.742 -0.976 RESID 83 (E): N 118.940 118.940 118.594 0.346 RESID 83 (E): HA 4.153 4.153 3.990 0.163 RESID 83 (E): CA 56.870 56.870 57.088 -0.218 RESID 83 (E): CB 32.422 32.422 30.379 2.043 RESID 83 (E): H 7.476 7.476 7.785 -0.309 RESID 84 (Y): N 119.225 119.225 118.549 0.676 RESID 84 (Y): HA 4.766 4.766 4.765 0.001 RESID 84 (Y): CA 54.923 54.923 56.538 -1.615 RESID 84 (Y): CB 41.224 41.224 39.748 1.476 RESID 84 (Y): H 8.207 8.207 7.768 0.439 RESID 85 (Q): N 119.667 119.667 120.763 -1.096 RESID 85 (Q): HA 4.798 4.798 4.547 0.251 RESID 85 (Q): CA 53.203 53.203 54.316 -1.113 RESID 85 (Q): CB 29.366 29.366 28.421 0.945 RESID 85 (Q): H 8.264 8.264 8.649 -0.385 RESID 86 (P): HA 4.422 4.422 4.466 -0.044 RESID 86 (P): CA 62.611 62.611 63.214 -0.603 RESID 86 (P): CB 31.850 31.850 32.115 -0.265 RESID 87 (R): N 121.150 121.150 124.074 -2.924 RESID 87 (R): HA 4.405 4.405 4.801 -0.396 RESID 87 (R): CA 55.600 55.600 52.854 2.746 RESID 87 (R): CB 29.301 29.301 29.648 -0.347 RESID 87 (R): H 8.254 8.254 8.579 -0.325 RESID 88 (P): HA 4.447 4.447 4.583 -0.137 RESID 88 (P): CA 62.979 62.979 62.721 0.258 RESID 88 (P): CB 32.270 32.270 32.185 0.085 RESID 89 (V): N 125.682 125.682 126.330 -0.648 RESID 89 (V): HA 3.501 3.501 3.604 -0.103 RESID 89 (V): CA 67.411 67.411 65.703 1.708 RESID 89 (V): CB 31.635 31.635 32.123 -0.488 RESID 89 (V): H 8.678 8.678 8.492 0.186 RESID 90 (E): N 117.092 117.092 118.761 -1.669 RESID 90 (E): HA 4.027 4.027 4.074 -0.047 RESID 90 (E): CA 60.015 60.015 59.313 0.702 RESID 90 (E): CB 28.633 28.633 28.788 -0.155 RESID 90 (E): H 9.318 9.318 8.858 0.460 RESID 91 (V): N 119.967 119.967 120.743 -0.776 RESID 91 (V): HA 3.864 3.864 3.742 0.122 RESID 91 (V): CA 65.000 65.000 66.210 -1.210 RESID 91 (V): CB 31.901 31.901 31.529 0.372 RESID 91 (V): H 7.153 7.153 7.820 -0.667 RESID 92 (I): N 122.669 122.669 121.424 1.245 RESID 92 (I): HA 3.310 3.310 3.911 -0.601 RESID 92 (I): CA 66.711 66.711 65.394 1.317 RESID 92 (I): CB 38.563 38.563 37.837 0.726 RESID 92 (I): H 8.004 8.004 7.347 0.657 RESID 93 (I): N 115.049 115.049 120.100 -5.051 RESID 93 (I): HA 3.532 3.532 3.611 -0.079 RESID 93 (I): CA 65.085 65.085 65.606 -0.521 RESID 93 (I): CB 37.163 37.163 37.535 -0.372 RESID 93 (I): H 8.305 8.305 8.267 0.038 RESID 94 (S): N 115.196 115.196 116.932 -1.736 RESID 94 (S): HA 4.101 4.101 4.074 0.027 RESID 94 (S): CA 62.300 62.300 62.565 -0.265 RESID 94 (S): H 7.927 7.927 8.326 -0.399 RESID 95 (S): N 117.891 117.891 118.033 -0.142 RESID 95 (S): HA 4.209 4.209 4.087 0.122 RESID 95 (S): CA 62.100 62.100 61.882 0.218 RESID 95 (S): CB 62.714 62.714 62.816 -0.101 RESID 95 (S): H 8.174 8.174 8.430 -0.256 RESID 96 (A): N 123.830 123.830 124.338 -0.508 RESID 96 (A): HA 3.891 3.891 4.056 -0.165 RESID 96 (A): CA 55.276 55.276 55.482 -0.206 RESID 96 (A): CB 19.948 19.948 18.258 1.690 RESID 96 (A): H 8.110 8.110 8.182 -0.072 RESID 97 (K): N 115.893 115.893 117.575 -1.682 RESID 97 (K): HA 3.808 3.808 3.975 -0.167 RESID 97 (K): CA 60.349 60.349 59.526 0.823 RESID 97 (K): CB 32.698 32.698 32.397 0.301 RESID 97 (K): H 8.218 8.218 8.208 0.010 RESID 98 (E): N 117.006 117.006 116.767 0.239 RESID 98 (E): HA 4.140 4.140 4.113 0.027 RESID 98 (E): CA 58.222 58.222 58.092 0.130 RESID 98 (E): CB 29.776 29.776 29.738 0.038 RESID 98 (E): H 7.474 7.474 8.027 -0.553 RESID 99 (M): N 114.572 114.572 117.123 -2.551 RESID 99 (M): HA 4.533 4.533 4.372 0.162 RESID 99 (M): CA 55.292 55.292 55.788 -0.496 RESID 99 (M): CB 33.777 33.777 33.392 0.385 RESID 99 (M): H 7.378 7.378 8.003 -0.625 RESID 100 (V): N 119.104 119.104 118.443 0.661 RESID 100 (V): HA 3.266 3.266 3.634 -0.368 RESID 100 (V): CA 66.047 66.047 65.106 0.941 RESID 100 (V): CB 31.325 31.325 31.084 0.241 RESID 100 (V): H 7.056 7.056 8.125 -1.069 RESID 101 (G): N 116.779 116.779 114.750 2.029 RESID 101 (G): CA 44.651 44.651 44.813 -0.162 RESID 101 (G): H 8.979 8.979 8.743 0.236 RESID 102 (Q): N 119.990 119.990 119.892 0.098 RESID 102 (Q): HA 4.197 4.197 4.502 -0.305 RESID 102 (Q): C 174.994 174.994 174.826 0.168 RESID 102 (Q): CA 56.663 56.663 55.515 1.148 RESID 102 (Q): CB 28.936 28.936 30.342 -1.406 RESID 102 (Q): H 8.103 8.103 7.903 0.200 RESID 103 (K): N 120.261 120.261 122.051 -1.790 RESID 103 (K): HA 5.266 5.266 5.337 -0.071 RESID 103 (K): CA 54.642 54.642 55.232 -0.590 RESID 103 (K): CB 34.196 34.196 35.192 -0.996 RESID 103 (K): H 8.310 8.310 8.449 -0.139 RESID 104 (M): N 119.868 119.868 120.528 -0.660 RESID 104 (M): HA 4.692 4.692 4.926 -0.234 RESID 104 (M): CA 54.276 54.276 54.423 -0.147 RESID 104 (M): CB 36.831 36.831 37.670 -0.839 RESID 104 (M): H 8.556 8.556 8.933 -0.377 RESID 105 (K): N 120.932 120.932 120.221 0.711 RESID 105 (K): HA 4.366 4.366 4.743 -0.377 RESID 105 (K): CA 57.100 57.100 56.112 0.988 RESID 105 (K): CB 32.890 32.890 33.524 -0.634 RESID 105 (K): H 8.257 8.257 8.333 -0.076 RESID 106 (Y): N 122.600 122.600 116.904 5.696 RESID 106 (Y): HA 4.418 4.418 5.067 -0.649 RESID 106 (Y): CA 56.726 56.726 56.588 0.138 RESID 106 (Y): CB 38.561 38.561 40.408 -1.847 RESID 106 (Y): H 8.378 8.378 7.545 0.833 RESID 107 (S): N 116.904 116.904 115.206 1.698 RESID 107 (S): CA 56.717 56.717 56.466 0.251 RESID 107 (S): CB 63.983 63.983 65.665 -1.682 RESID 107 (S): H 8.044 8.044 9.347 -1.303 RESID 109 (V): HA 4.013 4.013 3.743 0.270 RESID 109 (V): CA 64.307 64.307 63.542 0.765 RESID 109 (V): CB 32.000 32.000 31.750 0.250 RESID 111 (R): HA 4.372 4.372 4.013 0.359 RESID 111 (R): CA 57.100 57.100 56.798 0.302 RESID 111 (R): CB 28.110 28.110 27.423 0.687 RESID 113 (C): HA 4.488 4.488 4.288 0.200 RESID 113 (C): CA 61.609 61.609 62.929 -1.320 RESID 113 (C): CB 26.800 26.800 27.189 -0.390 RESID 114 (E): N 125.287 125.287 121.273 4.014 RESID 114 (E): HA 3.439 3.439 3.415 0.024 RESID 114 (E): CA 58.669 58.669 59.262 -0.593 RESID 114 (E): CB 30.058 30.058 28.455 1.603 RESID 114 (E): H 7.720 7.720 7.916 -0.196 RESID 115 (H): N 119.008 119.008 120.830 -1.822 RESID 115 (H): HA 4.397 4.397 4.228 0.169 RESID 115 (H): CA 58.460 58.460 59.524 -1.064 RESID 115 (H): CB 30.061 30.061 30.108 -0.047 RESID 115 (H): H 8.051 8.051 7.704 0.347 RESID 116 (F): N 117.059 117.059 120.897 -3.838 RESID 116 (F): HA 4.348 4.348 3.969 0.379 RESID 116 (F): CA 61.077 61.077 60.981 0.096 RESID 116 (F): CB 39.598 39.598 38.738 0.860 RESID 116 (F): H 8.168 8.168 8.558 -0.390 RESID 117 (V): N 107.857 107.857 114.435 -6.578 RESID 117 (V): HA 3.865 3.865 3.079 0.786 RESID 117 (V): CA 64.591 64.591 65.471 -0.880 RESID 117 (V): CB 30.573 30.573 31.286 -0.713 RESID 117 (V): H 7.080 7.080 8.136 -1.056 RESID 118 (T): N 117.382 117.382 113.324 4.058 RESID 118 (T): HA 4.046 4.046 3.955 0.091 RESID 118 (T): CA 66.745 66.745 65.590 1.155 RESID 118 (T): CB 68.185 68.185 68.409 -0.224 RESID 118 (T): H 8.465 8.465 7.966 0.499 RESID 119 (Q): N 121.900 121.900 120.717 1.183 RESID 119 (Q): HA 3.885 3.885 4.030 -0.145 RESID 119 (Q): CA 59.002 59.002 58.324 0.678 RESID 119 (Q): CB 27.611 27.611 27.731 -0.120 RESID 119 (Q): H 8.074 8.074 8.063 0.011 RESID 120 (L): N 117.899 117.899 117.929 -0.030 RESID 120 (L): HA 3.835 3.835 3.920 -0.085 RESID 120 (L): CA 57.427 57.427 57.758 -0.331 RESID 120 (L): CB 42.234 42.234 41.041 1.193 RESID 120 (L): H 6.829 6.829 7.341 -0.512 RESID 121 (R): N 117.250 117.250 118.541 -1.291 RESID 121 (R): HA 3.920 3.920 4.060 -0.140 RESID 121 (R): CA 59.043 59.043 58.676 0.367 RESID 121 (R): CB 30.256 30.256 30.841 -0.585 RESID 121 (R): H 7.677 7.677 7.637 0.040 RESID 122 (Y): N 111.508 111.508 118.101 -6.593 RESID 122 (Y): HA 4.640 4.640 4.111 0.529 RESID 122 (Y): CA 58.522 58.522 60.218 -1.696 RESID 122 (Y): CB 39.674 39.674 38.644 1.030 RESID 122 (Y): H 8.114 8.114 8.318 -0.204 RESID 123 (G): N 109.399 109.399 105.635 3.764 RESID 123 (G): CA 45.341 45.341 44.997 0.344 RESID 123 (G): H 8.032 8.032 7.870 0.162 RESID 124 (K): N 117.936 117.936 118.500 -0.564 RESID 124 (K): HA 4.352 4.352 3.965 0.387 RESID 124 (K): CA 55.200 55.200 56.819 -1.619 RESID 124 (K): CB 33.998 33.998 30.411 3.587 RESID 124 (K): H 7.402 7.402 7.909 -0.507 N HA C CA CB H RESID 4 (P): ----- -0.057 ----- 0.395 -0.476 ----- RESID 5 (H): ----- 0.349 ----- 0.450 0.469 -1.541 RESID 6 (Q): ----- -0.117 ----- -0.903 0.493 ----- RESID 7 (E): 2.418 -0.199 ----- 0.379 -1.451 -0.010 RESID 8 (P): ----- -0.141 ----- 0.176 -1.246 ----- RESID 9 (K): 3.001 -0.062 ----- 0.199 -1.748 0.393 RESID 10 (P): ----- -0.455 ----- 0.242 0.043 ----- RESID 11 (G): -1.791 ----- ----- -0.019 ----- 0.305 RESID 12 (D): -1.889 0.035 ----- 0.386 1.124 0.114 RESID 13 (L): -3.670 -0.009 ----- 0.049 -0.855 0.410 RESID 14 (I): -3.550 -0.125 ----- -2.388 -0.687 -0.165 RESID 15 (E): 1.592 -1.478 ----- 0.174 -1.074 -0.643 RESID 16 (I): 0.200 -0.583 ----- 0.941 -0.341 -0.060 RESID 17 (F): -0.537 -0.191 ----- 0.500 -2.067 -0.484 RESID 18 (R): 2.793 -0.028 ----- 0.428 -3.434 -0.780 RESID 19 (L): -1.949 0.213 ----- 0.165 -1.083 -0.469 RESID 20 (G): 1.674 ----- ----- 1.076 ----- 0.138 RESID 21 (Y): -8.907 0.203 ----- -1.451 -0.621 -1.119 RESID 22 (E): -3.438 0.778 ----- -0.470 1.889 -0.412 RESID 23 (H): 4.754 0.765 ----- -0.518 0.994 0.516 RESID 24 (W): 5.561 0.073 ----- 0.057 -1.520 -1.097 RESID 25 (A): 0.297 -0.262 ----- -0.571 -0.396 0.097 RESID 26 (L): -0.525 0.050 ----- 0.688 1.712 -0.162 RESID 27 (Y): -0.779 0.151 ----- 1.308 -1.310 0.748 RESID 28 (I): -2.111 0.082 ----- 0.526 -0.294 0.356 RESID 29 (G): ----- ----- ----- -0.170 ----- -0.085 RESID 30 (D): ----- 0.118 ----- 0.573 0.023 -1.973 RESID 31 (G): 22.364 ----- ----- 0.323 ----- 0.173 RESID 32 (Y): -0.078 -0.332 ----- 0.893 1.160 0.156 RESID 33 (V): -4.855 0.313 ----- -1.933 -0.643 -0.118 RESID 34 (I): -2.073 0.206 ----- 0.355 0.414 0.082 RESID 35 (H): 2.499 -0.198 ----- -0.714 2.801 0.075 RESID 36 (L): 2.831 -0.740 ----- -0.584 -2.452 -0.045 RESID 37 (A): 4.699 -0.622 ----- 0.507 -0.697 -0.742 RESID 38 (P): ----- -0.814 ----- 0.176 -1.509 ----- RESID 39 (P): ----- -0.133 ----- -0.615 -0.347 ----- RESID 40 (S): 1.242 0.173 ----- -1.050 1.301 -0.647 RESID 41 (E): 1.164 -0.331 ----- 0.773 -1.154 0.695 RESID 42 (Y): -2.842 -0.031 ----- -1.039 -0.541 -0.475 RESID 43 (P): ----- -0.016 ----- 0.543 -0.964 ----- RESID 44 (G): 2.036 ----- ----- 0.752 ----- -0.153 RESID 45 (A): -0.625 -0.067 ----- -0.371 -0.374 -0.590 RESID 46 (G): 1.773 ----- ----- 0.130 ----- 0.783 RESID 48 (S): -0.245 0.429 ----- ----- ----- -0.369 RESID 49 (S): ----- -0.038 ----- -2.095 0.543 ----- RESID 50 (V): 3.901 0.101 ----- -1.758 0.851 -0.068 RESID 51 (F): 1.242 -0.229 ----- -1.291 -2.337 0.067 RESID 52 (S): -1.734 0.026 -0.163 -0.036 1.676 -0.488 RESID 53 (V): 0.901 -0.121 ----- -0.120 0.127 0.054 RESID 54 (L): -3.092 -0.225 ----- 0.766 -3.282 -0.043 RESID 55 (S): -3.474 -0.018 ----- -0.519 0.640 -0.210 RESID 56 (N): ----- 0.052 ----- -0.021 -0.823 ----- RESID 57 (S): 0.345 -0.611 ----- 1.109 -1.567 -0.402 RESID 58 (A): 1.746 -0.388 ----- 0.895 0.394 -0.546 RESID 59 (E): -1.683 0.018 ----- 0.181 1.568 -0.366 RESID 60 (V): -1.689 0.230 ----- -0.294 -0.740 -0.395 RESID 61 (K): 2.269 0.175 ----- 1.317 0.987 0.287 RESID 62 (R): 0.632 0.610 ----- -1.217 0.148 0.133 RESID 63 (E): -0.272 0.256 ----- 0.049 3.083 -0.380 RESID 64 (R): -0.657 -0.159 ----- 0.335 -0.698 0.500 RESID 65 (L): -2.378 -0.298 ----- 0.086 0.064 0.089 RESID 66 (E): -2.589 0.068 ----- 0.246 0.578 0.663 RESID 67 (D): 0.319 0.083 ----- -0.113 -0.040 -1.188 RESID 68 (V): 1.487 -0.017 ----- -0.232 0.539 -0.621 RESID 69 (V): 3.887 -0.586 ----- 3.995 1.665 0.120 RESID 70 (G): -2.040 ----- ----- 1.946 ----- 0.288 RESID 71 (G): -3.018 ----- ----- -0.283 ----- 0.041 RESID 72 (C): 2.315 -0.605 ----- 2.363 -1.758 -0.182 RESID 73 (C): 0.683 -0.446 ----- 2.250 -2.365 0.185 RESID 74 (Y): -1.793 -0.031 ----- -0.219 -0.332 -0.348 RESID 75 (R): -1.308 -0.013 ----- -0.860 -0.577 0.005 RESID 76 (V): 1.009 0.067 ----- 1.259 -0.157 -0.847 RESID 77 (N): 0.080 0.030 ----- -0.349 -0.507 -0.236 RESID 78 (N): 4.510 0.585 ----- -0.001 -0.341 0.037 RESID 79 (S): -0.475 -0.188 ----- 2.212 0.218 0.033 RESID 80 (L): -0.940 0.345 ----- -0.685 0.360 -0.010 RESID 81 (D): 2.611 0.645 ----- -0.383 -0.641 0.148 RESID 82 (H): ----- -0.063 ----- -0.071 -0.976 ----- RESID 83 (E): 0.346 0.163 ----- -0.218 2.043 -0.309 RESID 84 (Y): 0.676 0.001 ----- -1.615 1.476 0.439 RESID 85 (Q): -1.096 0.251 ----- -1.113 0.945 -0.385 RESID 86 (P): ----- -0.044 ----- -0.603 -0.265 ----- RESID 87 (R): -2.924 -0.396 ----- 2.746 -0.347 -0.325 RESID 88 (P): ----- -0.137 ----- 0.258 0.085 ----- RESID 89 (V): -0.648 -0.103 ----- 1.708 -0.488 0.186 RESID 90 (E): -1.669 -0.047 ----- 0.702 -0.155 0.460 RESID 91 (V): -0.776 0.122 ----- -1.210 0.372 -0.667 RESID 92 (I): 1.245 -0.601 ----- 1.317 0.726 0.657 RESID 93 (I): -5.051 -0.079 ----- -0.521 -0.372 0.038 RESID 94 (S): -1.736 0.027 ----- -0.265 ----- -0.399 RESID 95 (S): -0.142 0.122 ----- 0.218 -0.101 -0.256 RESID 96 (A): -0.508 -0.165 ----- -0.206 1.690 -0.072 RESID 97 (K): -1.682 -0.167 ----- 0.823 0.301 0.010 RESID 98 (E): 0.239 0.027 ----- 0.130 0.038 -0.553 RESID 99 (M): -2.551 0.162 ----- -0.496 0.385 -0.625 RESID 100 (V): 0.661 -0.368 ----- 0.941 0.241 -1.069 RESID 101 (G): 2.029 ----- ----- -0.162 ----- 0.236 RESID 102 (Q): 0.098 -0.305 0.168 1.148 -1.406 0.200 RESID 103 (K): -1.790 -0.071 ----- -0.590 -0.996 -0.139 RESID 104 (M): -0.660 -0.234 ----- -0.147 -0.839 -0.377 RESID 105 (K): 0.711 -0.377 ----- 0.988 -0.634 -0.076 RESID 106 (Y): 5.696 -0.649 ----- 0.138 -1.847 0.833 RESID 107 (S): 1.698 ----- ----- 0.251 -1.682 -1.303 RESID 109 (V): ----- 0.270 ----- 0.765 0.250 ----- RESID 111 (R): ----- 0.359 ----- 0.302 0.687 ----- RESID 113 (C): ----- 0.200 ----- -1.320 -0.390 ----- RESID 114 (E): 4.014 0.024 ----- -0.593 1.603 -0.196 RESID 115 (H): -1.822 0.169 ----- -1.064 -0.047 0.347 RESID 116 (F): -3.838 0.379 ----- 0.096 0.860 -0.390 RESID 117 (V): -6.578 0.786 ----- -0.880 -0.713 -1.056 RESID 118 (T): 4.058 0.091 ----- 1.155 -0.224 0.499 RESID 119 (Q): 1.183 -0.145 ----- 0.678 -0.120 0.011 RESID 120 (L): -0.030 -0.085 ----- -0.331 1.193 -0.512 RESID 121 (R): -1.291 -0.140 ----- 0.367 -0.585 0.040 RESID 122 (Y): -6.593 0.529 ----- -1.696 1.030 -0.204 RESID 123 (G): 3.764 ----- ----- 0.344 ----- 0.162 RESID 124 (K): -0.564 0.387 ----- -1.619 3.587 -0.507 DATA CS_STAT_INFO N RMS: 3.473 ppm Count: 100 Average Difference: -0.025 +/- 3.490 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 125 Average Difference: -0.010 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.166 ppm Count: 2 Average Difference: -0.003 +/- 0.234 ppm DATA CS_STAT_INFO CA RMS: 1.007 ppm Count: 117 Average Difference: -0.094 +/- 1.007 ppm DATA CS_STAT_INFO CB RMS: 1.222 ppm Count: 106 Average Difference: 0.111 +/- 1.223 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 103 Average Difference: 0.164 +/- 0.506 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (S): N 113.812 113.812 116.778 -2.966 RESID 3 (S): HA 4.697 4.697 5.012 -0.315 RESID 3 (S): CA 58.996 58.996 57.353 1.643 RESID 3 (S): CB 63.800 63.800 63.345 0.455 RESID 3 (S): H 7.587 7.587 8.707 -1.120 RESID 4 (P): HA 4.413 4.413 4.631 -0.218 RESID 4 (P): CA 63.354 63.354 63.145 0.209 RESID 4 (P): CB 31.900 31.900 32.708 -0.808 RESID 5 (H): HA 4.557 4.557 4.803 -0.246 RESID 5 (H): CA 56.230 56.230 55.602 0.628 RESID 5 (H): CB 30.500 30.500 32.672 -2.172 RESID 5 (H): H 6.984 6.984 8.809 -1.825 RESID 6 (Q): HA 4.288 4.288 4.419 -0.131 RESID 6 (Q): CA 55.174 55.174 55.051 0.123 RESID 6 (Q): CB 30.042 30.042 32.114 -2.072 RESID 7 (E): N 124.477 124.477 123.600 0.877 RESID 7 (E): HA 4.489 4.489 4.633 -0.144 RESID 7 (E): CA 54.111 54.111 53.579 0.532 RESID 7 (E): CB 29.912 29.912 31.330 -1.418 RESID 7 (E): H 8.353 8.353 8.457 -0.104 RESID 8 (P): HA 4.344 4.344 4.524 -0.180 RESID 8 (P): CA 62.398 62.398 62.358 0.040 RESID 8 (P): CB 31.400 31.400 32.417 -1.017 RESID 9 (K): N 122.328 122.328 120.153 2.175 RESID 9 (K): HA 4.873 4.873 4.875 -0.002 RESID 9 (K): CA 53.151 53.151 52.884 0.267 RESID 9 (K): CB 32.139 32.139 34.053 -1.914 RESID 9 (K): H 9.336 9.336 8.863 0.473 RESID 10 (P): HA 3.923 3.923 4.382 -0.459 RESID 10 (P): CA 64.534 64.534 64.521 0.013 RESID 10 (P): CB 31.629 31.629 31.562 0.067 RESID 11 (G): N 112.758 112.758 114.606 -1.848 RESID 11 (G): CA 45.182 45.182 44.914 0.268 RESID 11 (G): H 9.359 9.359 9.099 0.260 RESID 12 (D): N 120.500 120.500 122.076 -1.576 RESID 12 (D): HA 4.870 4.870 4.884 -0.014 RESID 12 (D): CA 55.211 55.211 55.072 0.139 RESID 12 (D): CB 42.946 42.946 41.245 1.700 RESID 12 (D): H 8.277 8.277 7.952 0.325 RESID 13 (L): N 119.594 119.594 123.540 -3.946 RESID 13 (L): HA 4.977 4.977 4.960 0.017 RESID 13 (L): CA 53.989 53.989 54.627 -0.638 RESID 13 (L): CB 41.198 41.198 42.814 -1.616 RESID 13 (L): H 9.103 9.103 9.150 -0.047 RESID 14 (I): N 121.352 121.352 124.686 -3.334 RESID 14 (I): HA 4.610 4.610 4.989 -0.379 RESID 14 (I): CA 58.178 58.178 60.008 -1.831 RESID 14 (I): CB 39.213 39.213 40.513 -1.300 RESID 14 (I): H 9.221 9.221 9.376 -0.155 RESID 15 (E): N 129.555 129.555 126.225 3.330 RESID 15 (E): HA 3.218 3.218 4.199 -0.981 RESID 15 (E): CA 54.448 54.448 54.659 -0.211 RESID 15 (E): CB 31.783 31.783 31.841 -0.058 RESID 15 (E): H 8.625 8.625 9.144 -0.519 RESID 16 (I): N 125.258 125.258 121.119 4.139 RESID 16 (I): HA 4.109 4.109 4.306 -0.197 RESID 16 (I): CA 60.500 60.500 59.735 0.765 RESID 16 (I): CB 40.401 40.401 40.310 0.091 RESID 16 (I): H 8.557 8.557 8.464 0.093 RESID 17 (F): N 127.058 127.058 127.131 -0.073 RESID 17 (F): HA 4.502 4.502 4.609 -0.107 RESID 17 (F): CA 58.939 58.939 56.566 2.373 RESID 17 (F): CB 37.496 37.496 36.614 0.882 RESID 17 (F): H 8.500 8.500 8.586 -0.086 RESID 18 (R): N 124.569 124.569 120.110 4.459 RESID 18 (R): HA 4.650 4.650 4.103 0.547 RESID 18 (R): CA 54.596 54.596 55.486 -0.890 RESID 18 (R): CB 30.206 30.206 30.587 -0.381 RESID 18 (R): H 7.686 7.686 7.445 0.241 RESID 19 (L): N 121.049 121.049 123.764 -2.715 RESID 19 (L): HA 4.424 4.424 4.216 0.208 RESID 19 (L): CA 56.123 56.123 56.030 0.093 RESID 19 (L): CB 40.296 40.296 42.172 -1.876 RESID 19 (L): H 8.103 8.103 8.522 -0.419 RESID 20 (G): N 115.623 115.623 112.846 2.777 RESID 20 (G): CA 45.736 45.736 44.899 0.837 RESID 20 (G): H 8.686 8.686 8.266 0.420 RESID 21 (Y): N 115.905 115.905 125.529 -9.624 RESID 21 (Y): HA 4.760 4.760 4.477 0.283 RESID 21 (Y): CA 56.507 56.507 58.286 -1.779 RESID 21 (Y): CB 38.631 38.631 39.050 -0.419 RESID 21 (Y): H 7.433 7.433 8.622 -1.189 RESID 22 (E): N 116.649 116.649 120.764 -4.115 RESID 22 (E): HA 5.160 5.160 4.334 0.826 RESID 22 (E): CA 56.255 56.255 57.101 -0.846 RESID 22 (E): CB 32.167 32.167 30.298 1.869 RESID 22 (E): H 8.139 8.139 8.698 -0.559 RESID 23 (H): N 122.171 122.171 116.595 5.576 RESID 23 (H): HA 5.588 5.588 5.083 0.505 RESID 23 (H): CA 54.161 54.161 55.005 -0.844 RESID 23 (H): CB 34.370 34.370 33.644 0.726 RESID 23 (H): H 8.943 8.943 8.566 0.377 RESID 24 (W): N 124.412 124.412 118.859 5.553 RESID 24 (W): HA 5.697 5.697 5.601 0.096 RESID 24 (W): CA 55.906 55.906 56.481 -0.575 RESID 24 (W): CB 33.156 33.156 35.111 -1.955 RESID 24 (W): H 6.764 6.764 9.017 -2.253 RESID 25 (A): N 121.149 121.149 121.779 -0.630 RESID 25 (A): HA 4.861 4.861 5.371 -0.510 RESID 25 (A): CA 50.352 50.352 50.675 -0.323 RESID 25 (A): CB 22.953 22.953 23.466 -0.513 RESID 25 (A): H 9.336 9.336 9.352 -0.016 RESID 26 (L): N 122.472 122.472 123.159 -0.687 RESID 26 (L): HA 5.260 5.260 5.302 -0.042 RESID 26 (L): CA 53.641 53.641 52.725 0.916 RESID 26 (L): CB 45.421 45.421 43.797 1.624 RESID 26 (L): H 8.835 8.835 8.942 -0.107 RESID 27 (Y): N 128.215 128.215 128.991 -0.776 RESID 27 (Y): HA 4.752 4.752 4.697 0.055 RESID 27 (Y): CA 59.802 59.802 58.774 1.028 RESID 27 (Y): CB 38.670 38.670 39.882 -1.212 RESID 27 (Y): H 9.750 9.750 9.227 0.523 RESID 28 (I): N 119.796 119.796 121.569 -1.773 RESID 28 (I): HA 4.573 4.573 4.528 0.045 RESID 28 (I): CA 60.818 60.818 60.400 0.418 RESID 28 (I): CB 38.900 38.900 39.334 -0.434 RESID 28 (I): H 8.196 8.196 8.041 0.155 RESID 29 (G): CA 44.000 44.000 44.180 -0.180 RESID 29 (G): H 6.584 6.584 6.788 -0.204 RESID 30 (D): HA 4.422 4.422 4.315 0.107 RESID 30 (D): CA 55.640 55.640 55.179 0.461 RESID 30 (D): CB 40.253 40.253 40.177 0.076 RESID 30 (D): H 6.837 6.837 8.896 -2.059 RESID 31 (G): N 124.953 124.953 102.490 22.463 RESID 31 (G): CA 45.538 45.538 45.175 0.363 RESID 31 (G): H 8.120 8.120 7.858 0.262 RESID 32 (Y): N 120.196 120.196 121.089 -0.893 RESID 32 (Y): HA 4.930 4.930 5.092 -0.162 RESID 32 (Y): CA 58.788 58.788 58.525 0.263 RESID 32 (Y): CB 41.995 41.995 40.194 1.801 RESID 32 (Y): H 7.843 7.843 7.713 0.130 RESID 33 (V): N 109.892 109.892 114.711 -4.819 RESID 33 (V): HA 5.466 5.466 5.118 0.348 RESID 33 (V): CA 57.460 57.460 59.502 -2.042 RESID 33 (V): CB 35.157 35.157 35.711 -0.554 RESID 33 (V): H 9.242 9.242 9.316 -0.074 RESID 34 (I): N 119.424 119.424 121.882 -2.458 RESID 34 (I): HA 5.555 5.555 5.215 0.340 RESID 34 (I): CA 60.331 60.331 59.943 0.388 RESID 34 (I): CB 40.932 40.932 40.617 0.315 RESID 34 (I): H 9.084 9.084 9.035 0.049 RESID 35 (H): N 123.118 123.118 121.031 2.087 RESID 35 (H): HA 5.158 5.158 5.355 -0.197 RESID 35 (H): CA 54.218 54.218 54.462 -0.243 RESID 35 (H): CB 35.000 35.000 32.749 2.251 RESID 35 (H): H 9.110 9.110 9.090 0.020 RESID 36 (L): N 123.704 123.704 123.805 -0.101 RESID 36 (L): HA 4.084 4.084 4.482 -0.398 RESID 36 (L): CA 53.682 53.682 54.201 -0.519 RESID 36 (L): CB 41.631 41.631 43.147 -1.516 RESID 36 (L): H 8.991 8.991 8.750 0.241 RESID 37 (A): N 129.765 129.765 130.148 -0.383 RESID 37 (A): HA 4.327 4.327 4.884 -0.557 RESID 37 (A): CA 49.698 49.698 49.131 0.567 RESID 37 (A): CB 19.428 19.428 19.830 -0.402 RESID 37 (A): H 8.050 8.050 8.886 -0.836 RESID 38 (P): HA 4.004 4.004 4.227 -0.223 RESID 38 (P): CA 60.800 60.800 61.171 -0.371 RESID 38 (P): CB 30.528 30.528 31.176 -0.648 RESID 39 (P): HA 4.374 4.374 4.520 -0.146 RESID 39 (P): CA 62.900 62.900 61.664 1.236 RESID 39 (P): CB 32.000 32.000 33.267 -1.267 RESID 40 (S): N 114.906 114.906 116.904 -1.998 RESID 40 (S): HA 4.326 4.326 4.353 -0.027 RESID 40 (S): CA 58.700 58.700 58.104 0.596 RESID 40 (S): CB 64.004 64.004 64.061 -0.057 RESID 40 (S): H 8.184 8.184 8.354 -0.170 RESID 41 (E): N 121.221 121.221 123.342 -2.121 RESID 41 (E): HA 4.261 4.261 3.850 0.411 RESID 41 (E): CA 56.424 56.424 57.906 -1.482 RESID 41 (E): CB 30.514 30.514 29.560 0.954 RESID 41 (E): H 8.401 8.401 8.709 -0.308 RESID 42 (Y): N 121.900 121.900 114.600 7.300 RESID 42 (Y): HA 4.780 4.780 4.560 0.220 RESID 42 (Y): CA 55.700 55.700 54.888 0.812 RESID 42 (Y): CB 38.400 38.400 39.442 -1.042 RESID 42 (Y): H 8.117 8.117 7.371 0.746 RESID 43 (P): HA 4.403 4.403 4.441 -0.038 RESID 43 (P): CA 63.480 63.480 63.597 -0.117 RESID 43 (P): CB 31.800 31.800 32.801 -1.001 RESID 44 (G): N 109.030 109.030 108.544 0.486 RESID 44 (G): CA 45.244 45.244 44.389 0.855 RESID 44 (G): H 8.001 8.001 7.784 0.217 RESID 45 (A): N 123.500 123.500 121.003 2.497 RESID 45 (A): HA 4.312 4.312 4.525 -0.213 RESID 45 (A): CA 52.853 52.853 51.941 0.912 RESID 45 (A): CB 19.322 19.322 19.484 -0.162 RESID 45 (A): H 8.082 8.082 8.229 -0.147 RESID 46 (G): N 108.151 108.151 106.809 1.342 RESID 46 (G): CA 45.460 45.460 44.413 1.047 RESID 46 (G): H 8.408 8.408 7.834 0.574 RESID 48 (S): N 116.904 116.904 117.545 -0.641 RESID 48 (S): HA 4.700 4.700 4.325 0.375 RESID 48 (S): H 8.044 8.044 7.720 0.324 RESID 49 (S): HA 4.456 4.456 4.022 0.434 RESID 49 (S): CA 58.713 58.713 60.788 -2.075 RESID 49 (S): CB 64.000 64.000 62.154 1.846 RESID 50 (V): N 120.352 120.352 121.225 -0.873 RESID 50 (V): HA 4.033 4.033 3.835 0.198 RESID 50 (V): CA 62.816 62.816 65.252 -2.436 RESID 50 (V): CB 32.416 32.416 31.603 0.813 RESID 50 (V): H 7.890 7.890 8.016 -0.126 RESID 51 (F): N 121.600 121.600 119.118 2.482 RESID 51 (F): HA 4.576 4.576 4.409 0.167 RESID 51 (F): CA 58.198 58.198 58.880 -0.682 RESID 51 (F): CB 39.470 39.470 38.395 1.075 RESID 51 (F): H 7.989 7.989 7.842 0.147 RESID 52 (S): N 116.521 116.521 113.933 2.588 RESID 52 (S): HA 4.429 4.429 4.521 -0.092 RESID 52 (S): C 174.445 174.445 175.074 -0.629 RESID 52 (S): CA 58.365 58.365 59.023 -0.658 RESID 52 (S): CB 64.018 64.018 64.423 -0.405 RESID 52 (S): H 8.018 8.018 7.989 0.029 RESID 53 (V): N 120.571 120.571 120.820 -0.249 RESID 53 (V): HA 4.103 4.103 4.256 -0.153 RESID 53 (V): CA 62.979 62.979 62.431 0.548 RESID 53 (V): CB 32.416 32.416 35.138 -2.722 RESID 53 (V): H 7.959 7.959 7.378 0.581 RESID 54 (L): N 123.703 123.703 128.480 -4.777 RESID 54 (L): HA 4.366 4.366 4.483 -0.117 RESID 54 (L): CA 55.500 55.500 56.049 -0.549 RESID 54 (L): CB 42.293 42.293 41.679 0.614 RESID 54 (L): H 8.095 8.095 8.684 -0.589 RESID 55 (S): N 115.309 115.309 115.833 -0.524 RESID 55 (S): HA 4.399 4.399 4.164 0.235 RESID 55 (S): CA 58.365 58.365 60.870 -2.505 RESID 55 (S): CB 64.110 64.110 62.605 1.504 RESID 55 (S): H 8.063 8.063 8.555 -0.492 RESID 56 (N): HA 4.918 4.918 4.656 0.262 RESID 56 (N): CA 53.151 53.151 53.305 -0.154 RESID 56 (N): CB 39.339 39.339 37.649 1.690 RESID 57 (S): N 115.102 115.102 116.004 -0.902 RESID 57 (S): HA 4.694 4.694 4.524 0.170 RESID 57 (S): CA 58.307 58.307 57.920 0.387 RESID 57 (S): CB 64.838 64.838 65.115 -0.277 RESID 57 (S): H 8.065 8.065 7.606 0.459 RESID 58 (A): N 125.610 125.610 124.823 0.787 RESID 58 (A): HA 4.494 4.494 4.526 -0.032 RESID 58 (A): CA 51.281 51.281 51.357 -0.076 RESID 58 (A): CB 22.479 22.479 20.354 2.126 RESID 58 (A): H 8.548 8.548 8.633 -0.085 RESID 59 (E): N 120.190 120.190 121.989 -1.799 RESID 59 (E): HA 5.033 5.033 5.033 0.000 RESID 59 (E): CA 54.004 54.004 53.903 0.101 RESID 59 (E): CB 34.292 34.292 33.727 0.565 RESID 59 (E): H 8.116 8.116 8.049 0.067 RESID 60 (V): N 125.380 125.380 126.436 -1.056 RESID 60 (V): HA 4.338 4.338 3.916 0.422 RESID 60 (V): CA 62.784 62.784 62.902 -0.118 RESID 60 (V): CB 30.756 30.756 30.466 0.290 RESID 60 (V): H 8.531 8.531 8.849 -0.318 RESID 61 (K): N 129.548 129.548 126.480 3.068 RESID 61 (K): HA 4.900 4.900 4.637 0.263 RESID 61 (K): CA 55.584 55.584 54.288 1.296 RESID 61 (K): CB 38.034 38.034 36.984 1.050 RESID 61 (K): H 9.068 9.068 8.746 0.322 RESID 62 (R): N 123.653 123.653 122.260 1.393 RESID 62 (R): HA 5.702 5.702 5.330 0.372 RESID 62 (R): CA 54.386 54.386 54.925 -0.538 RESID 62 (R): CB 31.958 31.958 32.373 -0.415 RESID 62 (R): H 8.749 8.749 8.530 0.219 RESID 63 (E): N 125.033 125.033 123.929 1.104 RESID 63 (E): HA 4.998 4.998 4.800 0.198 RESID 63 (E): CA 54.878 54.878 54.846 0.032 RESID 63 (E): CB 36.983 36.983 34.065 2.918 RESID 63 (E): H 8.973 8.973 9.219 -0.246 RESID 64 (R): N 121.855 121.855 119.856 1.999 RESID 64 (R): HA 3.900 3.900 3.937 -0.037 RESID 64 (R): CA 56.900 56.900 56.831 0.069 RESID 64 (R): CB 29.546 29.546 30.198 -0.652 RESID 64 (R): H 9.273 9.273 8.561 0.712 RESID 65 (L): N 124.611 124.611 126.667 -2.056 RESID 65 (L): HA 3.570 3.570 3.831 -0.261 RESID 65 (L): CA 59.010 59.010 58.694 0.316 RESID 65 (L): CB 41.723 41.723 41.960 -0.237 RESID 65 (L): H 8.823 8.823 8.877 -0.054 RESID 66 (E): N 115.188 115.188 118.845 -3.657 RESID 66 (E): HA 3.835 3.835 3.718 0.117 RESID 66 (E): CA 59.654 59.654 60.122 -0.468 RESID 66 (E): CB 29.160 29.160 28.692 0.468 RESID 66 (E): H 9.360 9.360 8.789 0.571 RESID 67 (D): N 118.590 118.590 118.504 0.086 RESID 67 (D): HA 4.460 4.460 4.373 0.087 RESID 67 (D): CA 56.567 56.567 56.904 -0.337 RESID 67 (D): CB 40.670 40.670 40.480 0.190 RESID 67 (D): H 6.806 6.806 8.246 -1.440 RESID 68 (V): N 119.985 119.985 118.457 1.528 RESID 68 (V): HA 3.616 3.616 3.659 -0.043 RESID 68 (V): CA 65.070 65.070 64.826 0.244 RESID 68 (V): CB 32.167 32.167 32.110 0.057 RESID 68 (V): H 7.414 7.414 7.764 -0.350 RESID 69 (V): N 116.972 116.972 113.007 3.965 RESID 69 (V): HA 3.502 3.502 3.686 -0.184 RESID 69 (V): CA 65.337 65.337 63.096 2.241 RESID 69 (V): CB 32.036 32.036 31.223 0.813 RESID 69 (V): H 8.261 8.261 8.041 0.220 RESID 70 (G): N 107.311 107.311 110.994 -3.683 RESID 70 (G): CA 47.610 47.610 46.468 1.141 RESID 70 (G): H 7.395 7.395 8.137 -0.742 RESID 71 (G): N 110.582 110.582 109.699 0.883 RESID 71 (G): CA 45.176 45.176 44.597 0.579 RESID 71 (G): H 8.831 8.831 8.401 0.430 RESID 72 (C): N 118.742 118.742 118.611 0.131 RESID 72 (C): HA 4.498 4.498 4.449 0.049 RESID 72 (C): CA 60.154 60.154 58.615 1.538 RESID 72 (C): CB 29.295 29.295 27.485 1.810 RESID 72 (C): H 7.613 7.613 7.625 -0.012 RESID 73 (C): N 120.205 120.205 123.026 -2.821 RESID 73 (C): HA 4.531 4.531 4.457 0.074 RESID 73 (C): CA 59.792 59.792 59.845 -0.053 RESID 73 (C): CB 28.046 28.046 28.697 -0.651 RESID 73 (C): H 9.007 9.007 8.953 0.054 RESID 74 (Y): N 119.008 119.008 120.641 -1.633 RESID 74 (Y): HA 5.597 5.597 5.439 0.158 RESID 74 (Y): CA 55.590 55.590 56.502 -0.912 RESID 74 (Y): CB 41.876 41.876 40.529 1.347 RESID 74 (Y): H 8.141 8.141 8.326 -0.185 RESID 75 (R): N 115.457 115.457 118.130 -2.673 RESID 75 (R): HA 4.639 4.639 4.638 0.001 RESID 75 (R): CA 53.995 53.995 54.877 -0.881 RESID 75 (R): CB 33.235 33.235 34.190 -0.955 RESID 75 (R): H 9.008 9.008 8.993 0.015 RESID 76 (V): N 123.071 123.071 121.566 1.505 RESID 76 (V): HA 4.563 4.563 4.462 0.101 RESID 76 (V): CA 62.968 62.968 62.501 0.467 RESID 76 (V): CB 31.965 31.965 32.379 -0.414 RESID 76 (V): H 8.511 8.511 8.462 0.049 RESID 77 (N): N 126.125 126.125 125.620 0.505 RESID 77 (N): HA 4.855 4.855 4.921 -0.066 RESID 77 (N): CA 52.072 52.072 52.723 -0.651 RESID 77 (N): CB 38.640 38.640 39.718 -1.077 RESID 77 (N): H 8.824 8.824 9.244 -0.420 RESID 78 (N): N 124.269 124.269 124.330 -0.061 RESID 78 (N): HA 5.346 5.346 4.794 0.552 RESID 78 (N): CA 52.124 52.124 52.880 -0.756 RESID 78 (N): CB 36.948 36.948 36.870 0.078 RESID 78 (N): H 8.685 8.685 8.854 -0.169 RESID 79 (S): N 117.959 117.959 115.891 2.068 RESID 79 (S): HA 4.112 4.112 4.030 0.082 RESID 79 (S): CA 62.669 62.669 60.832 1.837 RESID 79 (S): CB 63.727 63.727 63.308 0.419 RESID 79 (S): H 8.109 8.109 8.044 0.065 RESID 80 (L): N 121.272 121.272 121.379 -0.107 RESID 80 (L): HA 4.470 4.470 4.003 0.467 RESID 80 (L): CA 55.542 55.542 56.226 -0.684 RESID 80 (L): CB 41.500 41.500 41.232 0.268 RESID 80 (L): H 7.947 7.947 7.800 0.147 RESID 81 (D): N 121.692 121.692 119.291 2.401 RESID 81 (D): HA 5.090 5.090 4.456 0.634 RESID 81 (D): CA 56.604 56.604 56.554 0.050 RESID 81 (D): CB 40.300 40.300 41.288 -0.988 RESID 81 (D): H 8.294 8.294 7.747 0.547 RESID 82 (H): HA 4.455 4.455 4.669 -0.214 RESID 82 (H): CA 57.900 57.900 55.836 2.064 RESID 82 (H): CB 29.766 29.766 29.163 0.603 RESID 83 (E): N 118.940 118.940 118.917 0.023 RESID 83 (E): HA 4.153 4.153 4.103 0.050 RESID 83 (E): CA 56.870 56.870 57.357 -0.487 RESID 83 (E): CB 32.422 32.422 31.458 0.964 RESID 83 (E): H 7.476 7.476 7.768 -0.292 RESID 84 (Y): N 119.225 119.225 117.738 1.487 RESID 84 (Y): HA 4.766 4.766 4.839 -0.073 RESID 84 (Y): CA 54.923 54.923 56.190 -1.267 RESID 84 (Y): CB 41.224 41.224 39.853 1.371 RESID 84 (Y): H 8.207 8.207 8.047 0.160 RESID 85 (Q): N 119.667 119.667 119.829 -0.162 RESID 85 (Q): HA 4.798 4.798 4.485 0.313 RESID 85 (Q): CA 53.203 53.203 54.679 -1.476 RESID 85 (Q): CB 29.366 29.366 28.158 1.208 RESID 85 (Q): H 8.264 8.264 8.624 -0.360 RESID 86 (P): HA 4.422 4.422 4.427 -0.005 RESID 86 (P): CA 62.611 62.611 63.531 -0.920 RESID 86 (P): CB 31.850 31.850 32.195 -0.345 RESID 87 (R): N 121.150 121.150 121.140 0.010 RESID 87 (R): HA 4.405 4.405 4.837 -0.432 RESID 87 (R): CA 55.600 55.600 52.977 2.623 RESID 87 (R): CB 29.301 29.301 31.026 -1.725 RESID 87 (R): H 8.254 8.254 8.380 -0.126 RESID 88 (P): HA 4.447 4.447 4.575 -0.128 RESID 88 (P): CA 62.979 62.979 62.730 0.249 RESID 88 (P): CB 32.270 32.270 32.201 0.069 RESID 89 (V): N 125.682 125.682 126.559 -0.877 RESID 89 (V): HA 3.501 3.501 3.624 -0.123 RESID 89 (V): CA 67.411 67.411 65.913 1.498 RESID 89 (V): CB 31.635 31.635 31.507 0.128 RESID 89 (V): H 8.678 8.678 8.578 0.100 RESID 90 (E): N 117.092 117.092 119.492 -2.400 RESID 90 (E): HA 4.027 4.027 3.998 0.029 RESID 90 (E): CA 60.015 60.015 59.468 0.547 RESID 90 (E): CB 28.633 28.633 29.000 -0.367 RESID 90 (E): H 9.318 9.318 8.983 0.335 RESID 91 (V): N 119.967 119.967 119.967 0.000 RESID 91 (V): HA 3.864 3.864 3.730 0.134 RESID 91 (V): CA 65.000 65.000 65.627 -0.627 RESID 91 (V): CB 31.901 31.901 31.621 0.280 RESID 91 (V): H 7.153 7.153 7.680 -0.527 RESID 92 (I): N 122.669 122.669 121.737 0.932 RESID 92 (I): HA 3.310 3.310 3.888 -0.578 RESID 92 (I): CA 66.711 66.711 65.102 1.609 RESID 92 (I): CB 38.563 38.563 37.839 0.724 RESID 92 (I): H 8.004 8.004 7.290 0.714 RESID 93 (I): N 115.049 115.049 119.826 -4.777 RESID 93 (I): HA 3.532 3.532 3.658 -0.126 RESID 93 (I): CA 65.085 65.085 62.535 2.550 RESID 93 (I): CB 37.163 37.163 36.270 0.893 RESID 93 (I): H 8.305 8.305 8.361 -0.056 RESID 94 (S): N 115.196 115.196 115.624 -0.428 RESID 94 (S): HA 4.101 4.101 4.010 0.091 RESID 94 (S): CA 62.300 62.300 61.891 0.409 RESID 94 (S): H 7.927 7.927 8.494 -0.567 RESID 95 (S): N 117.891 117.891 118.248 -0.357 RESID 95 (S): HA 4.209 4.209 4.133 0.076 RESID 95 (S): CA 62.100 62.100 62.087 0.013 RESID 95 (S): CB 62.714 62.714 62.856 -0.142 RESID 95 (S): H 8.174 8.174 8.181 -0.007 RESID 96 (A): N 123.830 123.830 124.451 -0.621 RESID 96 (A): HA 3.891 3.891 4.074 -0.183 RESID 96 (A): CA 55.276 55.276 55.366 -0.090 RESID 96 (A): CB 19.948 19.948 18.317 1.631 RESID 96 (A): H 8.110 8.110 8.372 -0.262 RESID 97 (K): N 115.893 115.893 118.569 -2.676 RESID 97 (K): HA 3.808 3.808 3.996 -0.188 RESID 97 (K): CA 60.349 60.349 59.271 1.078 RESID 97 (K): CB 32.698 32.698 32.409 0.289 RESID 97 (K): H 8.218 8.218 8.140 0.078 RESID 98 (E): N 117.006 117.006 118.161 -1.155 RESID 98 (E): HA 4.140 4.140 4.091 0.049 RESID 98 (E): CA 58.222 58.222 58.456 -0.234 RESID 98 (E): CB 29.776 29.776 29.634 0.142 RESID 98 (E): H 7.474 7.474 8.280 -0.806 RESID 99 (M): N 114.572 114.572 117.236 -2.664 RESID 99 (M): HA 4.533 4.533 4.371 0.162 RESID 99 (M): CA 55.292 55.292 55.712 -0.420 RESID 99 (M): CB 33.777 33.777 33.422 0.355 RESID 99 (M): H 7.378 7.378 8.112 -0.734 RESID 100 (V): N 119.104 119.104 118.247 0.857 RESID 100 (V): HA 3.266 3.266 3.466 -0.200 RESID 100 (V): CA 66.047 66.047 65.009 1.038 RESID 100 (V): CB 31.325 31.325 30.635 0.690 RESID 100 (V): H 7.056 7.056 8.067 -1.011 RESID 101 (G): N 116.779 116.779 115.597 1.182 RESID 101 (G): CA 44.651 44.651 44.758 -0.107 RESID 101 (G): H 8.979 8.979 8.740 0.239 RESID 102 (Q): N 119.990 119.990 120.060 -0.070 RESID 102 (Q): HA 4.197 4.197 4.472 -0.275 RESID 102 (Q): C 174.994 174.994 174.824 0.170 RESID 102 (Q): CA 56.663 56.663 55.719 0.944 RESID 102 (Q): CB 28.936 28.936 30.235 -1.299 RESID 102 (Q): H 8.103 8.103 8.038 0.065 RESID 103 (K): N 120.261 120.261 121.868 -1.607 RESID 103 (K): HA 5.266 5.266 5.260 0.006 RESID 103 (K): CA 54.642 54.642 55.197 -0.555 RESID 103 (K): CB 34.196 34.196 35.390 -1.194 RESID 103 (K): H 8.310 8.310 8.430 -0.120 RESID 104 (M): N 119.868 119.868 119.426 0.442 RESID 104 (M): HA 4.692 4.692 4.816 -0.124 RESID 104 (M): CA 54.276 54.276 54.375 -0.099 RESID 104 (M): CB 36.831 36.831 37.747 -0.916 RESID 104 (M): H 8.556 8.556 8.918 -0.362 RESID 105 (K): N 120.932 120.932 120.093 0.839 RESID 105 (K): HA 4.366 4.366 4.239 0.127 RESID 105 (K): CA 57.100 57.100 56.311 0.789 RESID 105 (K): CB 32.890 32.890 32.919 -0.029 RESID 105 (K): H 8.257 8.257 8.247 0.010 RESID 106 (Y): N 122.600 122.600 123.373 -0.773 RESID 106 (Y): HA 4.418 4.418 4.387 0.031 RESID 106 (Y): CA 56.726 56.726 58.357 -1.631 RESID 106 (Y): CB 38.561 38.561 39.539 -0.979 RESID 106 (Y): H 8.378 8.378 8.232 0.146 RESID 107 (S): N 116.904 116.904 116.503 0.401 RESID 107 (S): CA 56.717 56.717 58.895 -2.178 RESID 107 (S): CB 63.983 63.983 62.990 0.993 RESID 107 (S): H 8.044 8.044 7.509 0.535 RESID 109 (V): HA 4.013 4.013 3.729 0.284 RESID 109 (V): CA 64.307 64.307 65.879 -1.572 RESID 109 (V): CB 32.000 32.000 30.727 1.273 RESID 111 (R): HA 4.372 4.372 4.398 -0.026 RESID 111 (R): CA 57.100 57.100 55.606 1.494 RESID 111 (R): CB 28.110 28.110 30.459 -2.349 RESID 113 (C): HA 4.488 4.488 4.183 0.305 RESID 113 (C): CA 61.609 61.609 64.260 -2.651 RESID 113 (C): CB 26.800 26.800 27.311 -0.511 RESID 114 (E): N 125.287 125.287 120.711 4.576 RESID 114 (E): HA 3.439 3.439 3.445 -0.006 RESID 114 (E): CA 58.669 58.669 59.464 -0.795 RESID 114 (E): CB 30.058 30.058 28.449 1.609 RESID 114 (E): H 7.720 7.720 8.327 -0.607 RESID 115 (H): N 119.008 119.008 120.059 -1.051 RESID 115 (H): HA 4.397 4.397 4.186 0.211 RESID 115 (H): CA 58.460 58.460 58.688 -0.228 RESID 115 (H): CB 30.061 30.061 29.837 0.225 RESID 115 (H): H 8.051 8.051 7.812 0.239 RESID 116 (F): N 117.059 117.059 120.605 -3.546 RESID 116 (F): HA 4.348 4.348 3.989 0.359 RESID 116 (F): CA 61.077 61.077 60.579 0.498 RESID 116 (F): CB 39.598 39.598 38.900 0.698 RESID 116 (F): H 8.168 8.168 8.349 -0.181 RESID 117 (V): N 107.857 107.857 115.087 -7.230 RESID 117 (V): HA 3.865 3.865 3.095 0.770 RESID 117 (V): CA 64.591 64.591 65.057 -0.466 RESID 117 (V): CB 30.573 30.573 31.549 -0.976 RESID 117 (V): H 7.080 7.080 7.695 -0.615 RESID 118 (T): N 117.382 117.382 113.527 3.855 RESID 118 (T): HA 4.046 4.046 3.860 0.186 RESID 118 (T): CA 66.745 66.745 66.377 0.368 RESID 118 (T): CB 68.185 68.185 68.154 0.031 RESID 118 (T): H 8.465 8.465 8.196 0.269 RESID 119 (Q): N 121.900 121.900 120.948 0.952 RESID 119 (Q): HA 3.885 3.885 4.127 -0.242 RESID 119 (Q): CA 59.002 59.002 58.592 0.410 RESID 119 (Q): CB 27.611 27.611 28.162 -0.551 RESID 119 (Q): H 8.074 8.074 7.498 0.576 RESID 120 (L): N 117.899 117.899 117.742 0.157 RESID 120 (L): HA 3.835 3.835 3.916 -0.081 RESID 120 (L): CA 57.427 57.427 57.435 -0.008 RESID 120 (L): CB 42.234 42.234 41.237 0.997 RESID 120 (L): H 6.829 6.829 7.208 -0.379 RESID 121 (R): N 117.250 117.250 118.218 -0.968 RESID 121 (R): HA 3.920 3.920 4.107 -0.187 RESID 121 (R): CA 59.043 59.043 58.596 0.447 RESID 121 (R): CB 30.256 30.256 30.705 -0.449 RESID 121 (R): H 7.677 7.677 7.611 0.066 RESID 122 (Y): N 111.508 111.508 121.127 -9.619 RESID 122 (Y): HA 4.640 4.640 4.102 0.538 RESID 122 (Y): CA 58.522 58.522 60.228 -1.706 RESID 122 (Y): CB 39.674 39.674 38.387 1.287 RESID 122 (Y): H 8.114 8.114 8.544 -0.430 RESID 123 (G): N 109.399 109.399 104.470 4.929 RESID 123 (G): CA 45.341 45.341 44.883 0.458 RESID 123 (G): H 8.032 8.032 7.642 0.390 RESID 124 (K): N 117.936 117.936 121.406 -3.470 RESID 124 (K): HA 4.352 4.352 4.383 -0.031 RESID 124 (K): CA 55.200 55.200 54.914 0.286 RESID 124 (K): CB 33.998 33.998 32.752 1.246 RESID 124 (K): H 7.402 7.402 7.445 -0.043 N HA C CA CB H RESID 4 (P): ----- -0.218 ----- 0.209 -0.808 ----- RESID 5 (H): ----- -0.246 ----- 0.628 -2.172 -1.825 RESID 6 (Q): ----- -0.131 ----- 0.123 -2.072 ----- RESID 7 (E): 0.877 -0.144 ----- 0.532 -1.418 -0.104 RESID 8 (P): ----- -0.180 ----- 0.040 -1.017 ----- RESID 9 (K): 2.175 -0.002 ----- 0.267 -1.914 0.473 RESID 10 (P): ----- -0.459 ----- 0.013 0.067 ----- RESID 11 (G): -1.848 ----- ----- 0.268 ----- 0.260 RESID 12 (D): -1.576 -0.014 ----- 0.139 1.700 0.325 RESID 13 (L): -3.946 0.017 ----- -0.638 -1.616 -0.047 RESID 14 (I): -3.334 -0.379 ----- -1.831 -1.300 -0.155 RESID 15 (E): 3.330 -0.981 ----- -0.211 -0.058 -0.519 RESID 16 (I): 4.139 -0.197 ----- 0.765 0.091 0.093 RESID 17 (F): -0.073 -0.107 ----- 2.373 0.882 -0.086 RESID 18 (R): 4.459 0.547 ----- -0.890 -0.381 0.241 RESID 19 (L): -2.715 0.208 ----- 0.093 -1.876 -0.419 RESID 20 (G): 2.777 ----- ----- 0.837 ----- 0.420 RESID 21 (Y): -9.624 0.283 ----- -1.779 -0.419 -1.189 RESID 22 (E): -4.115 0.826 ----- -0.846 1.869 -0.559 RESID 23 (H): 5.576 0.505 ----- -0.844 0.726 0.377 RESID 24 (W): 5.553 0.096 ----- -0.575 -1.955 -2.253 RESID 25 (A): -0.630 -0.510 ----- -0.323 -0.513 -0.016 RESID 26 (L): -0.687 -0.042 ----- 0.916 1.624 -0.107 RESID 27 (Y): -0.776 0.055 ----- 1.028 -1.212 0.523 RESID 28 (I): -1.773 0.045 ----- 0.418 -0.434 0.155 RESID 29 (G): ----- ----- ----- -0.180 ----- -0.204 RESID 30 (D): ----- 0.107 ----- 0.461 0.076 -2.059 RESID 31 (G): 22.463 ----- ----- 0.363 ----- 0.262 RESID 32 (Y): -0.893 -0.162 ----- 0.263 1.801 0.130 RESID 33 (V): -4.819 0.348 ----- -2.042 -0.554 -0.074 RESID 34 (I): -2.458 0.340 ----- 0.388 0.315 0.049 RESID 35 (H): 2.087 -0.197 ----- -0.243 2.251 0.020 RESID 36 (L): -0.101 -0.398 ----- -0.519 -1.516 0.241 RESID 37 (A): -0.383 -0.557 ----- 0.567 -0.402 -0.836 RESID 38 (P): ----- -0.223 ----- -0.371 -0.648 ----- RESID 39 (P): ----- -0.146 ----- 1.236 -1.267 ----- RESID 40 (S): -1.998 -0.027 ----- 0.596 -0.057 -0.170 RESID 41 (E): -2.121 0.411 ----- -1.482 0.954 -0.308 RESID 42 (Y): 7.300 0.220 ----- 0.812 -1.042 0.746 RESID 43 (P): ----- -0.038 ----- -0.117 -1.001 ----- RESID 44 (G): 0.486 ----- ----- 0.855 ----- 0.217 RESID 45 (A): 2.497 -0.213 ----- 0.912 -0.162 -0.147 RESID 46 (G): 1.342 ----- ----- 1.047 ----- 0.574 RESID 48 (S): -0.641 0.375 ----- ----- ----- 0.324 RESID 49 (S): ----- 0.434 ----- -2.075 1.846 ----- RESID 50 (V): -0.873 0.198 ----- -2.436 0.813 -0.126 RESID 51 (F): 2.482 0.167 ----- -0.682 1.075 0.147 RESID 52 (S): 2.588 -0.092 -0.629 -0.658 -0.405 0.029 RESID 53 (V): -0.249 -0.153 ----- 0.548 -2.722 0.581 RESID 54 (L): -4.777 -0.117 ----- -0.549 0.614 -0.589 RESID 55 (S): -0.524 0.235 ----- -2.505 1.504 -0.492 RESID 56 (N): ----- 0.262 ----- -0.154 1.690 ----- RESID 57 (S): -0.902 0.170 ----- 0.387 -0.277 0.459 RESID 58 (A): 0.787 -0.032 ----- -0.076 2.126 -0.085 RESID 59 (E): -1.799 0.000 ----- 0.101 0.565 0.067 RESID 60 (V): -1.056 0.422 ----- -0.118 0.290 -0.318 RESID 61 (K): 3.068 0.263 ----- 1.296 1.050 0.322 RESID 62 (R): 1.393 0.372 ----- -0.538 -0.415 0.219 RESID 63 (E): 1.104 0.198 ----- 0.032 2.918 -0.246 RESID 64 (R): 1.999 -0.037 ----- 0.069 -0.652 0.712 RESID 65 (L): -2.056 -0.261 ----- 0.316 -0.237 -0.054 RESID 66 (E): -3.657 0.117 ----- -0.468 0.468 0.571 RESID 67 (D): 0.086 0.087 ----- -0.337 0.190 -1.440 RESID 68 (V): 1.528 -0.043 ----- 0.244 0.057 -0.350 RESID 69 (V): 3.965 -0.184 ----- 2.241 0.813 0.220 RESID 70 (G): -3.683 ----- ----- 1.141 ----- -0.742 RESID 71 (G): 0.883 ----- ----- 0.579 ----- 0.430 RESID 72 (C): 0.131 0.049 ----- 1.538 1.810 -0.012 RESID 73 (C): -2.821 0.074 ----- -0.053 -0.651 0.054 RESID 74 (Y): -1.633 0.158 ----- -0.912 1.347 -0.185 RESID 75 (R): -2.673 0.001 ----- -0.881 -0.955 0.015 RESID 76 (V): 1.505 0.101 ----- 0.467 -0.414 0.049 RESID 77 (N): 0.505 -0.066 ----- -0.651 -1.077 -0.420 RESID 78 (N): -0.061 0.552 ----- -0.756 0.078 -0.169 RESID 79 (S): 2.068 0.082 ----- 1.837 0.419 0.065 RESID 80 (L): -0.107 0.467 ----- -0.684 0.268 0.147 RESID 81 (D): 2.401 0.634 ----- 0.050 -0.988 0.547 RESID 82 (H): ----- -0.214 ----- 2.064 0.603 ----- RESID 83 (E): 0.023 0.050 ----- -0.487 0.964 -0.292 RESID 84 (Y): 1.487 -0.073 ----- -1.267 1.371 0.160 RESID 85 (Q): -0.162 0.313 ----- -1.476 1.208 -0.360 RESID 86 (P): ----- -0.005 ----- -0.920 -0.345 ----- RESID 87 (R): 0.010 -0.432 ----- 2.623 -1.725 -0.126 RESID 88 (P): ----- -0.128 ----- 0.249 0.069 ----- RESID 89 (V): -0.877 -0.123 ----- 1.498 0.128 0.100 RESID 90 (E): -2.400 0.029 ----- 0.547 -0.367 0.335 RESID 91 (V): 0.000 0.134 ----- -0.627 0.280 -0.527 RESID 92 (I): 0.932 -0.578 ----- 1.609 0.724 0.714 RESID 93 (I): -4.777 -0.126 ----- 2.550 0.893 -0.056 RESID 94 (S): -0.428 0.091 ----- 0.409 ----- -0.567 RESID 95 (S): -0.357 0.076 ----- 0.013 -0.142 -0.007 RESID 96 (A): -0.621 -0.183 ----- -0.090 1.631 -0.262 RESID 97 (K): -2.676 -0.188 ----- 1.078 0.289 0.078 RESID 98 (E): -1.155 0.049 ----- -0.234 0.142 -0.806 RESID 99 (M): -2.664 0.162 ----- -0.420 0.355 -0.734 RESID 100 (V): 0.857 -0.200 ----- 1.038 0.690 -1.011 RESID 101 (G): 1.182 ----- ----- -0.107 ----- 0.239 RESID 102 (Q): -0.070 -0.275 0.170 0.944 -1.299 0.065 RESID 103 (K): -1.607 0.006 ----- -0.555 -1.194 -0.120 RESID 104 (M): 0.442 -0.124 ----- -0.099 -0.916 -0.362 RESID 105 (K): 0.839 0.127 ----- 0.789 -0.029 0.010 RESID 106 (Y): -0.773 0.031 ----- -1.631 -0.979 0.146 RESID 107 (S): 0.401 ----- ----- -2.178 0.993 0.535 RESID 109 (V): ----- 0.284 ----- -1.572 1.273 ----- RESID 111 (R): ----- -0.026 ----- 1.494 -2.349 ----- RESID 113 (C): ----- 0.305 ----- -2.651 -0.511 ----- RESID 114 (E): 4.576 -0.006 ----- -0.795 1.609 -0.607 RESID 115 (H): -1.051 0.211 ----- -0.228 0.225 0.239 RESID 116 (F): -3.546 0.359 ----- 0.498 0.698 -0.181 RESID 117 (V): -7.230 0.770 ----- -0.466 -0.976 -0.615 RESID 118 (T): 3.855 0.186 ----- 0.368 0.031 0.269 RESID 119 (Q): 0.952 -0.242 ----- 0.410 -0.551 0.576 RESID 120 (L): 0.157 -0.081 ----- -0.008 0.997 -0.379 RESID 121 (R): -0.968 -0.187 ----- 0.447 -0.449 0.066 RESID 122 (Y): -9.619 0.538 ----- -1.706 1.287 -0.430 RESID 123 (G): 4.929 ----- ----- 0.458 ----- 0.390 RESID 124 (K): -3.470 -0.031 ----- 0.286 1.246 -0.043 DATA CS_STAT_INFO N RMS: 3.637 ppm Count: 100 Average Difference: 0.066 +/- 3.655 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 125 Average Difference: -0.070 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.461 ppm Count: 2 Average Difference: 0.229 +/- 0.565 ppm DATA CS_STAT_INFO CA RMS: 1.047 ppm Count: 117 Average Difference: -0.026 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 1.130 ppm Count: 106 Average Difference: -0.038 +/- 1.134 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 103 Average Difference: 0.106 +/- 0.543 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (S): N 113.812 113.812 116.962 -3.150 RESID 3 (S): HA 4.697 4.697 4.508 0.189 RESID 3 (S): CA 58.996 58.996 57.320 1.676 RESID 3 (S): CB 63.800 63.800 63.364 0.436 RESID 3 (S): H 7.587 7.587 8.270 -0.683 RESID 4 (P): HA 4.413 4.413 4.690 -0.277 RESID 4 (P): CA 63.354 63.354 63.161 0.193 RESID 4 (P): CB 31.900 31.900 32.419 -0.519 RESID 5 (H): HA 4.557 4.557 4.755 -0.198 RESID 5 (H): CA 56.230 56.230 56.214 0.016 RESID 5 (H): CB 30.500 30.500 30.903 -0.403 RESID 5 (H): H 6.984 6.984 8.609 -1.625 RESID 6 (Q): HA 4.288 4.288 4.368 -0.080 RESID 6 (Q): CA 55.174 55.174 55.043 0.131 RESID 6 (Q): CB 30.042 30.042 31.316 -1.274 RESID 7 (E): N 124.477 124.477 121.725 2.752 RESID 7 (E): HA 4.489 4.489 4.598 -0.109 RESID 7 (E): CA 54.111 54.111 53.029 1.082 RESID 7 (E): CB 29.912 29.912 31.922 -2.010 RESID 7 (E): H 8.353 8.353 8.406 -0.053 RESID 8 (P): HA 4.344 4.344 4.540 -0.196 RESID 8 (P): CA 62.398 62.398 62.353 0.045 RESID 8 (P): CB 31.400 31.400 32.584 -1.185 RESID 9 (K): N 122.328 122.328 120.015 2.313 RESID 9 (K): HA 4.873 4.873 4.940 -0.067 RESID 9 (K): CA 53.151 53.151 52.867 0.284 RESID 9 (K): CB 32.139 32.139 33.899 -1.760 RESID 9 (K): H 9.336 9.336 8.906 0.430 RESID 10 (P): HA 3.923 3.923 4.365 -0.442 RESID 10 (P): CA 64.534 64.534 64.294 0.240 RESID 10 (P): CB 31.629 31.629 31.575 0.054 RESID 11 (G): N 112.758 112.758 114.488 -1.730 RESID 11 (G): CA 45.182 45.182 45.089 0.093 RESID 11 (G): H 9.359 9.359 9.153 0.206 RESID 12 (D): N 120.500 120.500 123.713 -3.213 RESID 12 (D): HA 4.870 4.870 5.049 -0.179 RESID 12 (D): CA 55.211 55.211 54.899 0.312 RESID 12 (D): CB 42.946 42.946 41.312 1.634 RESID 12 (D): H 8.277 8.277 7.998 0.279 RESID 13 (L): N 119.594 119.594 123.420 -3.826 RESID 13 (L): HA 4.977 4.977 4.840 0.137 RESID 13 (L): CA 53.989 53.989 54.758 -0.769 RESID 13 (L): CB 41.198 41.198 41.568 -0.370 RESID 13 (L): H 9.103 9.103 9.345 -0.242 RESID 14 (I): N 121.352 121.352 123.990 -2.638 RESID 14 (I): HA 4.610 4.610 4.963 -0.353 RESID 14 (I): CA 58.178 58.178 58.469 -0.291 RESID 14 (I): CB 39.213 39.213 39.193 0.020 RESID 14 (I): H 9.221 9.221 9.478 -0.257 RESID 15 (E): N 129.555 129.555 127.921 1.634 RESID 15 (E): HA 3.218 3.218 4.331 -1.113 RESID 15 (E): CA 54.448 54.448 54.738 -0.290 RESID 15 (E): CB 31.783 31.783 31.927 -0.144 RESID 15 (E): H 8.625 8.625 9.257 -0.632 RESID 16 (I): N 125.258 125.258 125.809 -0.551 RESID 16 (I): HA 4.109 4.109 4.641 -0.532 RESID 16 (I): CA 60.500 60.500 59.691 0.809 RESID 16 (I): CB 40.401 40.401 40.283 0.118 RESID 16 (I): H 8.557 8.557 8.692 -0.135 RESID 17 (F): N 127.058 127.058 127.200 -0.142 RESID 17 (F): HA 4.502 4.502 4.460 0.042 RESID 17 (F): CA 58.939 58.939 57.026 1.913 RESID 17 (F): CB 37.496 37.496 36.753 0.743 RESID 17 (F): H 8.500 8.500 9.018 -0.518 RESID 18 (R): N 124.569 124.569 120.513 4.056 RESID 18 (R): HA 4.650 4.650 4.104 0.546 RESID 18 (R): CA 54.596 54.596 55.649 -1.053 RESID 18 (R): CB 30.206 30.206 30.925 -0.719 RESID 18 (R): H 7.686 7.686 7.561 0.125 RESID 19 (L): N 121.049 121.049 124.853 -3.804 RESID 19 (L): HA 4.424 4.424 4.138 0.286 RESID 19 (L): CA 56.123 56.123 55.830 0.293 RESID 19 (L): CB 40.296 40.296 41.846 -1.550 RESID 19 (L): H 8.103 8.103 8.623 -0.520 RESID 20 (G): N 115.623 115.623 111.329 4.294 RESID 20 (G): CA 45.736 45.736 45.897 -0.161 RESID 20 (G): H 8.686 8.686 8.815 -0.129 RESID 21 (Y): N 115.905 115.905 122.520 -6.615 RESID 21 (Y): HA 4.760 4.760 4.752 0.008 RESID 21 (Y): CA 56.507 56.507 56.758 -0.251 RESID 21 (Y): CB 38.631 38.631 41.403 -2.772 RESID 21 (Y): H 7.433 7.433 7.818 -0.385 RESID 22 (E): N 116.649 116.649 122.228 -5.579 RESID 22 (E): HA 5.160 5.160 4.320 0.840 RESID 22 (E): CA 56.255 56.255 57.398 -1.143 RESID 22 (E): CB 32.167 32.167 30.096 2.071 RESID 22 (E): H 8.139 8.139 8.710 -0.571 RESID 23 (H): N 122.171 122.171 117.755 4.416 RESID 23 (H): HA 5.588 5.588 5.089 0.499 RESID 23 (H): CA 54.161 54.161 54.154 0.007 RESID 23 (H): CB 34.370 34.370 33.764 0.606 RESID 23 (H): H 8.943 8.943 8.653 0.290 RESID 24 (W): N 124.412 124.412 118.540 5.872 RESID 24 (W): HA 5.697 5.697 5.662 0.035 RESID 24 (W): CA 55.906 55.906 56.488 -0.582 RESID 24 (W): CB 33.156 33.156 34.768 -1.612 RESID 24 (W): H 6.764 6.764 8.996 -2.232 RESID 25 (A): N 121.149 121.149 122.147 -0.998 RESID 25 (A): HA 4.861 4.861 5.326 -0.465 RESID 25 (A): CA 50.352 50.352 50.658 -0.306 RESID 25 (A): CB 22.953 22.953 23.512 -0.559 RESID 25 (A): H 9.336 9.336 9.362 -0.026 RESID 26 (L): N 122.472 122.472 122.485 -0.013 RESID 26 (L): HA 5.260 5.260 5.337 -0.077 RESID 26 (L): CA 53.641 53.641 52.755 0.886 RESID 26 (L): CB 45.421 45.421 43.960 1.461 RESID 26 (L): H 8.835 8.835 8.990 -0.155 RESID 27 (Y): N 128.215 128.215 129.034 -0.819 RESID 27 (Y): HA 4.752 4.752 4.776 -0.024 RESID 27 (Y): CA 59.802 59.802 58.411 1.391 RESID 27 (Y): CB 38.670 38.670 39.968 -1.298 RESID 27 (Y): H 9.750 9.750 9.255 0.495 RESID 28 (I): N 119.796 119.796 122.022 -2.226 RESID 28 (I): HA 4.573 4.573 4.513 0.060 RESID 28 (I): CA 60.818 60.818 60.260 0.558 RESID 28 (I): CB 38.900 38.900 39.007 -0.106 RESID 28 (I): H 8.196 8.196 8.047 0.149 RESID 29 (G): CA 44.000 44.000 44.328 -0.328 RESID 29 (G): H 6.584 6.584 6.737 -0.153 RESID 30 (D): HA 4.422 4.422 4.314 0.108 RESID 30 (D): CA 55.640 55.640 55.059 0.581 RESID 30 (D): CB 40.253 40.253 40.196 0.057 RESID 30 (D): H 6.837 6.837 8.835 -1.998 RESID 31 (G): N 124.953 124.953 102.464 22.489 RESID 31 (G): CA 45.538 45.538 45.215 0.323 RESID 31 (G): H 8.120 8.120 7.845 0.275 RESID 32 (Y): N 120.196 120.196 121.272 -1.076 RESID 32 (Y): HA 4.930 4.930 5.036 -0.106 RESID 32 (Y): CA 58.788 58.788 58.764 0.024 RESID 32 (Y): CB 41.995 41.995 40.120 1.875 RESID 32 (Y): H 7.843 7.843 7.644 0.199 RESID 33 (V): N 109.892 109.892 115.097 -5.205 RESID 33 (V): HA 5.466 5.466 5.200 0.266 RESID 33 (V): CA 57.460 57.460 59.558 -2.098 RESID 33 (V): CB 35.157 35.157 35.552 -0.395 RESID 33 (V): H 9.242 9.242 9.358 -0.116 RESID 34 (I): N 119.424 119.424 122.437 -3.013 RESID 34 (I): HA 5.555 5.555 5.181 0.374 RESID 34 (I): CA 60.331 60.331 60.063 0.268 RESID 34 (I): CB 40.932 40.932 40.301 0.631 RESID 34 (I): H 9.084 9.084 9.060 0.024 RESID 35 (H): N 123.118 123.118 121.320 1.798 RESID 35 (H): HA 5.158 5.158 5.377 -0.219 RESID 35 (H): CA 54.218 54.218 54.482 -0.264 RESID 35 (H): CB 35.000 35.000 32.684 2.316 RESID 35 (H): H 9.110 9.110 9.106 0.004 RESID 36 (L): N 123.704 123.704 123.675 0.029 RESID 36 (L): HA 4.084 4.084 4.684 -0.600 RESID 36 (L): CA 53.682 53.682 54.123 -0.441 RESID 36 (L): CB 41.631 41.631 44.098 -2.467 RESID 36 (L): H 8.991 8.991 8.949 0.042 RESID 37 (A): N 129.765 129.765 128.897 0.868 RESID 37 (A): HA 4.327 4.327 5.069 -0.742 RESID 37 (A): CA 49.698 49.698 48.604 1.094 RESID 37 (A): CB 19.428 19.428 20.719 -1.291 RESID 37 (A): H 8.050 8.050 8.984 -0.934 RESID 38 (P): HA 4.004 4.004 4.726 -0.722 RESID 38 (P): CA 60.800 60.800 61.296 -0.496 RESID 38 (P): CB 30.528 30.528 31.522 -0.994 RESID 39 (P): HA 4.374 4.374 4.428 -0.054 RESID 39 (P): CA 62.900 62.900 62.235 0.665 RESID 39 (P): CB 32.000 32.000 32.161 -0.161 RESID 40 (S): N 114.906 114.906 115.432 -0.526 RESID 40 (S): HA 4.326 4.326 4.438 -0.112 RESID 40 (S): CA 58.700 58.700 57.898 0.802 RESID 40 (S): CB 64.004 64.004 63.982 0.022 RESID 40 (S): H 8.184 8.184 8.203 -0.019 RESID 41 (E): N 121.221 121.221 120.711 0.510 RESID 41 (E): HA 4.261 4.261 4.165 0.096 RESID 41 (E): CA 56.424 56.424 58.087 -1.663 RESID 41 (E): CB 30.514 30.514 30.125 0.389 RESID 41 (E): H 8.401 8.401 8.564 -0.163 RESID 42 (Y): N 121.900 121.900 118.132 3.768 RESID 42 (Y): HA 4.780 4.780 4.753 0.028 RESID 42 (Y): CA 55.700 55.700 55.529 0.171 RESID 42 (Y): CB 38.400 38.400 40.595 -2.195 RESID 42 (Y): H 8.117 8.117 7.698 0.419 RESID 43 (P): HA 4.403 4.403 4.457 -0.054 RESID 43 (P): CA 63.480 63.480 62.347 1.133 RESID 43 (P): CB 31.800 31.800 32.472 -0.672 RESID 44 (G): N 109.030 109.030 109.445 -0.415 RESID 44 (G): CA 45.244 45.244 45.985 -0.741 RESID 44 (G): H 8.001 8.001 8.738 -0.737 RESID 45 (A): N 123.500 123.500 122.542 0.958 RESID 45 (A): HA 4.312 4.312 4.359 -0.047 RESID 45 (A): CA 52.853 52.853 53.557 -0.704 RESID 45 (A): CB 19.322 19.322 19.064 0.258 RESID 45 (A): H 8.082 8.082 8.191 -0.109 RESID 46 (G): N 108.151 108.151 107.194 0.957 RESID 46 (G): CA 45.460 45.460 43.960 1.500 RESID 46 (G): H 8.408 8.408 7.750 0.658 RESID 48 (S): N 116.904 116.904 120.027 -3.123 RESID 48 (S): HA 4.700 4.700 4.263 0.437 RESID 48 (S): H 8.044 8.044 8.369 -0.325 RESID 49 (S): HA 4.456 4.456 4.377 0.079 RESID 49 (S): CA 58.713 58.713 60.817 -2.104 RESID 49 (S): CB 64.000 64.000 63.293 0.707 RESID 50 (V): N 120.352 120.352 118.447 1.905 RESID 50 (V): HA 4.033 4.033 3.786 0.247 RESID 50 (V): CA 62.816 62.816 64.753 -1.937 RESID 50 (V): CB 32.416 32.416 31.119 1.297 RESID 50 (V): H 7.890 7.890 7.725 0.165 RESID 51 (F): N 121.600 121.600 120.211 1.389 RESID 51 (F): HA 4.576 4.576 4.320 0.256 RESID 51 (F): CA 58.198 58.198 57.851 0.347 RESID 51 (F): CB 39.470 39.470 36.887 2.583 RESID 51 (F): H 7.989 7.989 8.083 -0.094 RESID 52 (S): N 116.521 116.521 115.759 0.762 RESID 52 (S): HA 4.429 4.429 4.085 0.344 RESID 52 (S): C 174.445 174.445 175.518 -1.073 RESID 52 (S): CA 58.365 58.365 61.334 -2.969 RESID 52 (S): CB 64.018 64.018 62.955 1.063 RESID 52 (S): H 8.018 8.018 8.155 -0.137 RESID 53 (V): N 120.571 120.571 119.502 1.069 RESID 53 (V): HA 4.103 4.103 3.883 0.220 RESID 53 (V): CA 62.979 62.979 63.805 -0.826 RESID 53 (V): CB 32.416 32.416 31.800 0.616 RESID 53 (V): H 7.959 7.959 7.455 0.504 RESID 54 (L): N 123.703 123.703 120.155 3.548 RESID 54 (L): HA 4.366 4.366 4.413 -0.047 RESID 54 (L): CA 55.500 55.500 54.732 0.768 RESID 54 (L): CB 42.293 42.293 42.333 -0.040 RESID 54 (L): H 8.095 8.095 7.482 0.613 RESID 55 (S): N 115.309 115.309 115.745 -0.436 RESID 55 (S): HA 4.399 4.399 4.469 -0.070 RESID 55 (S): CA 58.365 58.365 57.590 0.775 RESID 55 (S): CB 64.110 64.110 64.139 -0.029 RESID 55 (S): H 8.063 8.063 8.048 0.015 RESID 56 (N): HA 4.918 4.918 4.880 0.038 RESID 56 (N): CA 53.151 53.151 52.752 0.399 RESID 56 (N): CB 39.339 39.339 40.847 -1.508 RESID 57 (S): N 115.102 115.102 116.295 -1.193 RESID 57 (S): HA 4.694 4.694 5.141 -0.447 RESID 57 (S): CA 58.307 58.307 57.405 0.902 RESID 57 (S): CB 64.838 64.838 66.570 -1.732 RESID 57 (S): H 8.065 8.065 8.464 -0.399 RESID 58 (A): N 125.610 125.610 125.704 -0.094 RESID 58 (A): HA 4.494 4.494 4.651 -0.157 RESID 58 (A): CA 51.281 51.281 50.939 0.342 RESID 58 (A): CB 22.479 22.479 20.760 1.719 RESID 58 (A): H 8.548 8.548 8.853 -0.305 RESID 59 (E): N 120.190 120.190 120.665 -0.475 RESID 59 (E): HA 5.033 5.033 5.060 -0.027 RESID 59 (E): CA 54.004 54.004 53.983 0.021 RESID 59 (E): CB 34.292 34.292 33.906 0.387 RESID 59 (E): H 8.116 8.116 8.443 -0.327 RESID 60 (V): N 125.380 125.380 125.907 -0.527 RESID 60 (V): HA 4.338 4.338 4.119 0.219 RESID 60 (V): CA 62.784 62.784 62.336 0.448 RESID 60 (V): CB 30.756 30.756 30.794 -0.038 RESID 60 (V): H 8.531 8.531 8.962 -0.431 RESID 61 (K): N 129.548 129.548 126.579 2.969 RESID 61 (K): HA 4.900 4.900 4.660 0.240 RESID 61 (K): CA 55.584 55.584 54.395 1.189 RESID 61 (K): CB 38.034 38.034 36.983 1.051 RESID 61 (K): H 9.068 9.068 8.746 0.322 RESID 62 (R): N 123.653 123.653 122.570 1.083 RESID 62 (R): HA 5.702 5.702 5.263 0.439 RESID 62 (R): CA 54.386 54.386 55.069 -0.683 RESID 62 (R): CB 31.958 31.958 32.165 -0.207 RESID 62 (R): H 8.749 8.749 8.604 0.145 RESID 63 (E): N 125.033 125.033 124.577 0.456 RESID 63 (E): HA 4.998 4.998 4.871 0.127 RESID 63 (E): CA 54.878 54.878 54.993 -0.115 RESID 63 (E): CB 36.983 36.983 34.292 2.691 RESID 63 (E): H 8.973 8.973 9.335 -0.362 RESID 64 (R): N 121.855 121.855 119.865 1.990 RESID 64 (R): HA 3.900 3.900 4.061 -0.161 RESID 64 (R): CA 56.900 56.900 56.565 0.335 RESID 64 (R): CB 29.546 29.546 30.354 -0.808 RESID 64 (R): H 9.273 9.273 8.693 0.580 RESID 65 (L): N 124.611 124.611 126.859 -2.248 RESID 65 (L): HA 3.570 3.570 3.852 -0.282 RESID 65 (L): CA 59.010 59.010 58.340 0.670 RESID 65 (L): CB 41.723 41.723 41.948 -0.225 RESID 65 (L): H 8.823 8.823 8.979 -0.156 RESID 66 (E): N 115.188 115.188 118.648 -3.460 RESID 66 (E): HA 3.835 3.835 3.750 0.085 RESID 66 (E): CA 59.654 59.654 59.657 -0.003 RESID 66 (E): CB 29.160 29.160 28.569 0.591 RESID 66 (E): H 9.360 9.360 8.452 0.908 RESID 67 (D): N 118.590 118.590 118.392 0.198 RESID 67 (D): HA 4.460 4.460 4.407 0.053 RESID 67 (D): CA 56.567 56.567 56.922 -0.355 RESID 67 (D): CB 40.670 40.670 40.806 -0.136 RESID 67 (D): H 6.806 6.806 7.989 -1.183 RESID 68 (V): N 119.985 119.985 119.548 0.437 RESID 68 (V): HA 3.616 3.616 3.702 -0.086 RESID 68 (V): CA 65.070 65.070 65.687 -0.617 RESID 68 (V): CB 32.167 32.167 31.777 0.390 RESID 68 (V): H 7.414 7.414 8.244 -0.830 RESID 69 (V): N 116.972 116.972 116.846 0.126 RESID 69 (V): HA 3.502 3.502 4.026 -0.524 RESID 69 (V): CA 65.337 65.337 61.867 3.470 RESID 69 (V): CB 32.036 32.036 32.640 -0.604 RESID 69 (V): H 8.261 8.261 7.940 0.321 RESID 70 (G): N 107.311 107.311 108.545 -1.234 RESID 70 (G): CA 47.610 47.610 46.438 1.172 RESID 70 (G): H 7.395 7.395 7.418 -0.023 RESID 71 (G): N 110.582 110.582 113.406 -2.824 RESID 71 (G): CA 45.176 45.176 45.426 -0.250 RESID 71 (G): H 8.831 8.831 8.832 -0.001 RESID 72 (C): N 118.742 118.742 116.316 2.426 RESID 72 (C): HA 4.498 4.498 4.976 -0.478 RESID 72 (C): CA 60.154 60.154 57.525 2.629 RESID 72 (C): CB 29.295 29.295 30.463 -1.168 RESID 72 (C): H 7.613 7.613 7.815 -0.202 RESID 73 (C): N 120.205 120.205 117.701 2.504 RESID 73 (C): HA 4.531 4.531 4.773 -0.242 RESID 73 (C): CA 59.792 59.792 57.452 2.340 RESID 73 (C): CB 28.046 28.046 29.860 -1.814 RESID 73 (C): H 9.007 9.007 8.409 0.598 RESID 74 (Y): N 119.008 119.008 119.574 -0.566 RESID 74 (Y): HA 5.597 5.597 5.897 -0.300 RESID 74 (Y): CA 55.590 55.590 56.674 -1.084 RESID 74 (Y): CB 41.876 41.876 40.597 1.279 RESID 74 (Y): H 8.141 8.141 8.436 -0.295 RESID 75 (R): N 115.457 115.457 119.368 -3.911 RESID 75 (R): HA 4.639 4.639 4.662 -0.023 RESID 75 (R): CA 53.995 53.995 54.649 -0.654 RESID 75 (R): CB 33.235 33.235 35.477 -2.242 RESID 75 (R): H 9.008 9.008 9.200 -0.192 RESID 76 (V): N 123.071 123.071 122.212 0.859 RESID 76 (V): HA 4.563 4.563 4.425 0.138 RESID 76 (V): CA 62.968 62.968 61.856 1.112 RESID 76 (V): CB 31.965 31.965 32.025 -0.060 RESID 76 (V): H 8.511 8.511 9.338 -0.827 RESID 77 (N): N 126.125 126.125 125.908 0.217 RESID 77 (N): HA 4.855 4.855 4.901 -0.046 RESID 77 (N): CA 52.072 52.072 53.265 -1.193 RESID 77 (N): CB 38.640 38.640 39.557 -0.917 RESID 77 (N): H 8.824 8.824 9.113 -0.289 RESID 78 (N): N 124.269 124.269 120.875 3.394 RESID 78 (N): HA 5.346 5.346 4.790 0.556 RESID 78 (N): CA 52.124 52.124 53.265 -1.141 RESID 78 (N): CB 36.948 36.948 37.184 -0.236 RESID 78 (N): H 8.685 8.685 8.756 -0.071 RESID 79 (S): N 117.959 117.959 119.314 -1.355 RESID 79 (S): HA 4.112 4.112 4.215 -0.103 RESID 79 (S): CA 62.669 62.669 60.896 1.773 RESID 79 (S): CB 63.727 63.727 63.319 0.408 RESID 79 (S): H 8.109 8.109 8.233 -0.124 RESID 80 (L): N 121.272 121.272 120.760 0.512 RESID 80 (L): HA 4.470 4.470 4.350 0.120 RESID 80 (L): CA 55.542 55.542 55.200 0.342 RESID 80 (L): CB 41.500 41.500 41.571 -0.071 RESID 80 (L): H 7.947 7.947 7.917 0.030 RESID 81 (D): N 121.692 121.692 120.097 1.595 RESID 81 (D): HA 5.090 5.090 4.360 0.730 RESID 81 (D): CA 56.604 56.604 56.868 -0.264 RESID 81 (D): CB 40.300 40.300 41.098 -0.798 RESID 81 (D): H 8.294 8.294 7.782 0.512 RESID 82 (H): HA 4.455 4.455 4.580 -0.125 RESID 82 (H): CA 57.900 57.900 57.038 0.862 RESID 82 (H): CB 29.766 29.766 30.402 -0.636 RESID 83 (E): N 118.940 118.940 118.514 0.426 RESID 83 (E): HA 4.153 4.153 4.079 0.074 RESID 83 (E): CA 56.870 56.870 57.237 -0.367 RESID 83 (E): CB 32.422 32.422 30.772 1.650 RESID 83 (E): H 7.476 7.476 7.830 -0.354 RESID 84 (Y): N 119.225 119.225 118.292 0.933 RESID 84 (Y): HA 4.766 4.766 4.826 -0.060 RESID 84 (Y): CA 54.923 54.923 56.502 -1.579 RESID 84 (Y): CB 41.224 41.224 39.615 1.609 RESID 84 (Y): H 8.207 8.207 7.671 0.536 RESID 85 (Q): N 119.667 119.667 120.744 -1.077 RESID 85 (Q): HA 4.798 4.798 4.573 0.225 RESID 85 (Q): CA 53.203 53.203 54.463 -1.260 RESID 85 (Q): CB 29.366 29.366 28.581 0.785 RESID 85 (Q): H 8.264 8.264 8.648 -0.384 RESID 86 (P): HA 4.422 4.422 4.566 -0.144 RESID 86 (P): CA 62.611 62.611 63.153 -0.542 RESID 86 (P): CB 31.850 31.850 32.168 -0.318 RESID 87 (R): N 121.150 121.150 123.099 -1.949 RESID 87 (R): HA 4.405 4.405 4.772 -0.367 RESID 87 (R): CA 55.600 55.600 53.373 2.227 RESID 87 (R): CB 29.301 29.301 30.619 -1.318 RESID 87 (R): H 8.254 8.254 8.311 -0.057 RESID 88 (P): HA 4.447 4.447 4.581 -0.134 RESID 88 (P): CA 62.979 62.979 62.686 0.293 RESID 88 (P): CB 32.270 32.270 32.443 -0.173 RESID 89 (V): N 125.682 125.682 126.210 -0.528 RESID 89 (V): HA 3.501 3.501 3.596 -0.095 RESID 89 (V): CA 67.411 67.411 65.792 1.619 RESID 89 (V): CB 31.635 31.635 32.125 -0.490 RESID 89 (V): H 8.678 8.678 8.557 0.121 RESID 90 (E): N 117.092 117.092 118.606 -1.514 RESID 90 (E): HA 4.027 4.027 4.085 -0.058 RESID 90 (E): CA 60.015 60.015 59.295 0.720 RESID 90 (E): CB 28.633 28.633 28.880 -0.247 RESID 90 (E): H 9.318 9.318 8.941 0.378 RESID 91 (V): N 119.967 119.967 120.110 -0.143 RESID 91 (V): HA 3.864 3.864 3.724 0.140 RESID 91 (V): CA 65.000 65.000 65.739 -0.739 RESID 91 (V): CB 31.901 31.901 31.728 0.173 RESID 91 (V): H 7.153 7.153 7.697 -0.544 RESID 92 (I): N 122.669 122.669 121.577 1.092 RESID 92 (I): HA 3.310 3.310 3.864 -0.554 RESID 92 (I): CA 66.711 66.711 65.503 1.208 RESID 92 (I): CB 38.563 38.563 37.920 0.643 RESID 92 (I): H 8.004 8.004 7.391 0.613 RESID 93 (I): N 115.049 115.049 120.261 -5.212 RESID 93 (I): HA 3.532 3.532 3.599 -0.067 RESID 93 (I): CA 65.085 65.085 65.738 -0.653 RESID 93 (I): CB 37.163 37.163 37.577 -0.414 RESID 93 (I): H 8.305 8.305 8.325 -0.020 RESID 94 (S): N 115.196 115.196 116.330 -1.134 RESID 94 (S): HA 4.101 4.101 4.078 0.023 RESID 94 (S): CA 62.300 62.300 62.657 -0.357 RESID 94 (S): H 7.927 7.927 8.437 -0.510 RESID 95 (S): N 117.891 117.891 117.843 0.048 RESID 95 (S): HA 4.209 4.209 4.049 0.160 RESID 95 (S): CA 62.100 62.100 61.422 0.678 RESID 95 (S): CB 62.714 62.714 62.856 -0.142 RESID 95 (S): H 8.174 8.174 8.244 -0.070 RESID 96 (A): N 123.830 123.830 124.309 -0.479 RESID 96 (A): HA 3.891 3.891 4.080 -0.189 RESID 96 (A): CA 55.276 55.276 55.437 -0.161 RESID 96 (A): CB 19.948 19.948 18.263 1.685 RESID 96 (A): H 8.110 8.110 8.215 -0.105 RESID 97 (K): N 115.893 115.893 117.621 -1.728 RESID 97 (K): HA 3.808 3.808 3.965 -0.157 RESID 97 (K): CA 60.349 60.349 59.550 0.799 RESID 97 (K): CB 32.698 32.698 32.397 0.301 RESID 97 (K): H 8.218 8.218 8.236 -0.018 RESID 98 (E): N 117.006 117.006 116.674 0.332 RESID 98 (E): HA 4.140 4.140 4.111 0.029 RESID 98 (E): CA 58.222 58.222 58.086 0.136 RESID 98 (E): CB 29.776 29.776 29.737 0.039 RESID 98 (E): H 7.474 7.474 8.082 -0.608 RESID 99 (M): N 114.572 114.572 117.139 -2.567 RESID 99 (M): HA 4.533 4.533 4.380 0.153 RESID 99 (M): CA 55.292 55.292 55.834 -0.542 RESID 99 (M): CB 33.777 33.777 33.452 0.325 RESID 99 (M): H 7.378 7.378 8.107 -0.729 RESID 100 (V): N 119.104 119.104 118.492 0.612 RESID 100 (V): HA 3.266 3.266 3.602 -0.336 RESID 100 (V): CA 66.047 66.047 65.101 0.946 RESID 100 (V): CB 31.325 31.325 30.941 0.384 RESID 100 (V): H 7.056 7.056 8.064 -1.008 RESID 101 (G): N 116.779 116.779 114.782 1.997 RESID 101 (G): CA 44.651 44.651 44.776 -0.125 RESID 101 (G): H 8.979 8.979 8.650 0.329 RESID 102 (Q): N 119.990 119.990 120.000 -0.010 RESID 102 (Q): HA 4.197 4.197 4.481 -0.284 RESID 102 (Q): C 174.994 174.994 174.869 0.125 RESID 102 (Q): CA 56.663 56.663 55.765 0.898 RESID 102 (Q): CB 28.936 28.936 30.245 -1.309 RESID 102 (Q): H 8.103 8.103 8.069 0.034 RESID 103 (K): N 120.261 120.261 120.213 0.048 RESID 103 (K): HA 5.266 5.266 5.215 0.051 RESID 103 (K): CA 54.642 54.642 54.865 -0.223 RESID 103 (K): CB 34.196 34.196 35.649 -1.453 RESID 103 (K): H 8.310 8.310 8.309 0.001 RESID 104 (M): N 119.868 119.868 121.381 -1.513 RESID 104 (M): HA 4.692 4.692 4.710 -0.018 RESID 104 (M): CA 54.276 54.276 54.553 -0.277 RESID 104 (M): CB 36.831 36.831 36.741 0.090 RESID 104 (M): H 8.556 8.556 9.014 -0.458 RESID 105 (K): N 120.932 120.932 123.854 -2.922 RESID 105 (K): HA 4.366 4.366 4.154 0.212 RESID 105 (K): CA 57.100 57.100 57.041 0.059 RESID 105 (K): CB 32.890 32.890 32.657 0.233 RESID 105 (K): H 8.257 8.257 8.537 -0.280 RESID 106 (Y): N 122.600 122.600 127.377 -4.777 RESID 106 (Y): HA 4.418 4.418 4.366 0.052 RESID 106 (Y): CA 56.726 56.726 58.102 -1.376 RESID 106 (Y): CB 38.561 38.561 39.037 -0.476 RESID 106 (Y): H 8.378 8.378 8.445 -0.067 RESID 107 (S): N 116.904 116.904 125.603 -8.699 RESID 107 (S): CA 56.717 56.717 58.808 -2.091 RESID 107 (S): CB 63.983 63.983 60.991 2.992 RESID 107 (S): H 8.044 8.044 8.849 -0.805 RESID 109 (V): HA 4.013 4.013 4.268 -0.255 RESID 109 (V): CA 64.307 64.307 59.958 4.349 RESID 109 (V): CB 32.000 32.000 34.156 -2.156 RESID 111 (R): HA 4.372 4.372 4.401 -0.029 RESID 111 (R): CA 57.100 57.100 57.741 -0.641 RESID 111 (R): CB 28.110 28.110 29.203 -1.093 RESID 113 (C): HA 4.488 4.488 4.302 0.186 RESID 113 (C): CA 61.609 61.609 62.526 -0.917 RESID 113 (C): CB 26.800 26.800 27.609 -0.809 RESID 114 (E): N 125.287 125.287 120.674 4.613 RESID 114 (E): HA 3.439 3.439 3.771 -0.332 RESID 114 (E): CA 58.669 58.669 58.904 -0.235 RESID 114 (E): CB 30.058 30.058 27.017 3.041 RESID 114 (E): H 7.720 7.720 7.854 -0.134 RESID 115 (H): N 119.008 119.008 121.642 -2.634 RESID 115 (H): HA 4.397 4.397 4.249 0.148 RESID 115 (H): CA 58.460 58.460 59.389 -0.929 RESID 115 (H): CB 30.061 30.061 29.918 0.143 RESID 115 (H): H 8.051 8.051 7.663 0.388 RESID 116 (F): N 117.059 117.059 120.605 -3.546 RESID 116 (F): HA 4.348 4.348 4.097 0.251 RESID 116 (F): CA 61.077 61.077 61.120 -0.043 RESID 116 (F): CB 39.598 39.598 38.890 0.708 RESID 116 (F): H 8.168 8.168 7.742 0.426 RESID 117 (V): N 107.857 107.857 114.374 -6.517 RESID 117 (V): HA 3.865 3.865 3.090 0.775 RESID 117 (V): CA 64.591 64.591 65.173 -0.582 RESID 117 (V): CB 30.573 30.573 31.570 -0.997 RESID 117 (V): H 7.080 7.080 8.288 -1.208 RESID 118 (T): N 117.382 117.382 113.796 3.586 RESID 118 (T): HA 4.046 4.046 3.957 0.089 RESID 118 (T): CA 66.745 66.745 65.482 1.263 RESID 118 (T): CB 68.185 68.185 68.348 -0.163 RESID 118 (T): H 8.465 8.465 8.151 0.314 RESID 119 (Q): N 121.900 121.900 121.066 0.834 RESID 119 (Q): HA 3.885 3.885 4.037 -0.152 RESID 119 (Q): CA 59.002 59.002 58.859 0.143 RESID 119 (Q): CB 27.611 27.611 28.000 -0.389 RESID 119 (Q): H 8.074 8.074 8.085 -0.011 RESID 120 (L): N 117.899 117.899 118.502 -0.603 RESID 120 (L): HA 3.835 3.835 4.016 -0.181 RESID 120 (L): CA 57.427 57.427 57.621 -0.194 RESID 120 (L): CB 42.234 42.234 41.285 0.949 RESID 120 (L): H 6.829 6.829 7.463 -0.634 RESID 121 (R): N 117.250 117.250 117.770 -0.520 RESID 121 (R): HA 3.920 3.920 4.103 -0.183 RESID 121 (R): CA 59.043 59.043 58.589 0.454 RESID 121 (R): CB 30.256 30.256 30.840 -0.584 RESID 121 (R): H 7.677 7.677 7.630 0.047 RESID 122 (Y): N 111.508 111.508 121.094 -9.586 RESID 122 (Y): HA 4.640 4.640 4.154 0.486 RESID 122 (Y): CA 58.522 58.522 60.511 -1.989 RESID 122 (Y): CB 39.674 39.674 38.720 0.954 RESID 122 (Y): H 8.114 8.114 8.796 -0.682 RESID 123 (G): N 109.399 109.399 105.245 4.154 RESID 123 (G): CA 45.341 45.341 44.188 1.153 RESID 123 (G): H 8.032 8.032 7.848 0.184 RESID 124 (K): N 117.936 117.936 120.537 -2.601 RESID 124 (K): HA 4.352 4.352 4.096 0.256 RESID 124 (K): CA 55.200 55.200 56.083 -0.883 RESID 124 (K): CB 33.998 33.998 32.522 1.476 RESID 124 (K): H 7.402 7.402 7.180 0.222 N HA C CA CB H RESID 4 (P): ----- -0.277 ----- 0.193 -0.519 ----- RESID 5 (H): ----- -0.198 ----- 0.016 -0.403 -1.625 RESID 6 (Q): ----- -0.080 ----- 0.131 -1.274 ----- RESID 7 (E): 2.752 -0.109 ----- 1.082 -2.010 -0.053 RESID 8 (P): ----- -0.196 ----- 0.045 -1.185 ----- RESID 9 (K): 2.313 -0.067 ----- 0.284 -1.760 0.430 RESID 10 (P): ----- -0.442 ----- 0.240 0.054 ----- RESID 11 (G): -1.730 ----- ----- 0.093 ----- 0.206 RESID 12 (D): -3.213 -0.179 ----- 0.312 1.634 0.279 RESID 13 (L): -3.826 0.137 ----- -0.769 -0.370 -0.242 RESID 14 (I): -2.638 -0.353 ----- -0.291 0.020 -0.257 RESID 15 (E): 1.634 -1.113 ----- -0.290 -0.144 -0.632 RESID 16 (I): -0.551 -0.532 ----- 0.809 0.118 -0.135 RESID 17 (F): -0.142 0.042 ----- 1.913 0.743 -0.518 RESID 18 (R): 4.056 0.546 ----- -1.053 -0.719 0.125 RESID 19 (L): -3.804 0.286 ----- 0.293 -1.550 -0.520 RESID 20 (G): 4.294 ----- ----- -0.161 ----- -0.129 RESID 21 (Y): -6.615 0.008 ----- -0.251 -2.772 -0.385 RESID 22 (E): -5.579 0.840 ----- -1.143 2.071 -0.571 RESID 23 (H): 4.416 0.499 ----- 0.007 0.606 0.290 RESID 24 (W): 5.872 0.035 ----- -0.582 -1.612 -2.232 RESID 25 (A): -0.998 -0.465 ----- -0.306 -0.559 -0.026 RESID 26 (L): -0.013 -0.077 ----- 0.886 1.461 -0.155 RESID 27 (Y): -0.819 -0.024 ----- 1.391 -1.298 0.495 RESID 28 (I): -2.226 0.060 ----- 0.558 -0.106 0.149 RESID 29 (G): ----- ----- ----- -0.328 ----- -0.153 RESID 30 (D): ----- 0.108 ----- 0.581 0.057 -1.998 RESID 31 (G): 22.489 ----- ----- 0.323 ----- 0.275 RESID 32 (Y): -1.076 -0.106 ----- 0.024 1.875 0.199 RESID 33 (V): -5.205 0.266 ----- -2.098 -0.395 -0.116 RESID 34 (I): -3.013 0.374 ----- 0.268 0.631 0.024 RESID 35 (H): 1.798 -0.219 ----- -0.264 2.316 0.004 RESID 36 (L): 0.029 -0.600 ----- -0.441 -2.467 0.042 RESID 37 (A): 0.868 -0.742 ----- 1.094 -1.291 -0.934 RESID 38 (P): ----- -0.722 ----- -0.496 -0.994 ----- RESID 39 (P): ----- -0.054 ----- 0.665 -0.161 ----- RESID 40 (S): -0.526 -0.112 ----- 0.802 0.022 -0.019 RESID 41 (E): 0.510 0.096 ----- -1.663 0.389 -0.163 RESID 42 (Y): 3.768 0.028 ----- 0.171 -2.195 0.419 RESID 43 (P): ----- -0.054 ----- 1.133 -0.672 ----- RESID 44 (G): -0.415 ----- ----- -0.741 ----- -0.737 RESID 45 (A): 0.958 -0.047 ----- -0.704 0.258 -0.109 RESID 46 (G): 0.957 ----- ----- 1.500 ----- 0.658 RESID 48 (S): -3.123 0.437 ----- ----- ----- -0.325 RESID 49 (S): ----- 0.079 ----- -2.104 0.707 ----- RESID 50 (V): 1.905 0.247 ----- -1.937 1.297 0.165 RESID 51 (F): 1.389 0.256 ----- 0.347 2.583 -0.094 RESID 52 (S): 0.762 0.344 -1.073 -2.969 1.063 -0.137 RESID 53 (V): 1.069 0.220 ----- -0.826 0.616 0.504 RESID 54 (L): 3.548 -0.047 ----- 0.768 -0.040 0.613 RESID 55 (S): -0.436 -0.070 ----- 0.775 -0.029 0.015 RESID 56 (N): ----- 0.038 ----- 0.399 -1.508 ----- RESID 57 (S): -1.193 -0.447 ----- 0.902 -1.732 -0.399 RESID 58 (A): -0.094 -0.157 ----- 0.342 1.719 -0.305 RESID 59 (E): -0.475 -0.027 ----- 0.021 0.387 -0.327 RESID 60 (V): -0.527 0.219 ----- 0.448 -0.038 -0.431 RESID 61 (K): 2.969 0.240 ----- 1.189 1.051 0.322 RESID 62 (R): 1.083 0.439 ----- -0.683 -0.207 0.145 RESID 63 (E): 0.456 0.127 ----- -0.115 2.691 -0.362 RESID 64 (R): 1.990 -0.161 ----- 0.335 -0.808 0.580 RESID 65 (L): -2.248 -0.282 ----- 0.670 -0.225 -0.156 RESID 66 (E): -3.460 0.085 ----- -0.003 0.591 0.908 RESID 67 (D): 0.198 0.053 ----- -0.355 -0.136 -1.183 RESID 68 (V): 0.437 -0.086 ----- -0.617 0.390 -0.830 RESID 69 (V): 0.126 -0.524 ----- 3.470 -0.604 0.321 RESID 70 (G): -1.234 ----- ----- 1.172 ----- -0.023 RESID 71 (G): -2.824 ----- ----- -0.250 ----- -0.001 RESID 72 (C): 2.426 -0.478 ----- 2.629 -1.168 -0.202 RESID 73 (C): 2.504 -0.242 ----- 2.340 -1.814 0.598 RESID 74 (Y): -0.566 -0.300 ----- -1.084 1.279 -0.295 RESID 75 (R): -3.911 -0.023 ----- -0.654 -2.242 -0.192 RESID 76 (V): 0.859 0.138 ----- 1.112 -0.060 -0.827 RESID 77 (N): 0.217 -0.046 ----- -1.193 -0.917 -0.289 RESID 78 (N): 3.394 0.556 ----- -1.141 -0.236 -0.071 RESID 79 (S): -1.355 -0.103 ----- 1.773 0.408 -0.124 RESID 80 (L): 0.512 0.120 ----- 0.342 -0.071 0.030 RESID 81 (D): 1.595 0.730 ----- -0.264 -0.798 0.512 RESID 82 (H): ----- -0.125 ----- 0.862 -0.636 ----- RESID 83 (E): 0.426 0.074 ----- -0.367 1.650 -0.354 RESID 84 (Y): 0.933 -0.060 ----- -1.579 1.609 0.536 RESID 85 (Q): -1.077 0.225 ----- -1.260 0.785 -0.384 RESID 86 (P): ----- -0.144 ----- -0.542 -0.318 ----- RESID 87 (R): -1.949 -0.367 ----- 2.227 -1.318 -0.057 RESID 88 (P): ----- -0.134 ----- 0.293 -0.173 ----- RESID 89 (V): -0.528 -0.095 ----- 1.619 -0.490 0.121 RESID 90 (E): -1.514 -0.058 ----- 0.720 -0.247 0.378 RESID 91 (V): -0.143 0.140 ----- -0.739 0.173 -0.544 RESID 92 (I): 1.092 -0.554 ----- 1.208 0.643 0.613 RESID 93 (I): -5.212 -0.067 ----- -0.653 -0.414 -0.020 RESID 94 (S): -1.134 0.023 ----- -0.357 ----- -0.510 RESID 95 (S): 0.048 0.160 ----- 0.678 -0.142 -0.070 RESID 96 (A): -0.479 -0.189 ----- -0.161 1.685 -0.105 RESID 97 (K): -1.728 -0.157 ----- 0.799 0.301 -0.018 RESID 98 (E): 0.332 0.029 ----- 0.136 0.039 -0.608 RESID 99 (M): -2.567 0.153 ----- -0.542 0.325 -0.729 RESID 100 (V): 0.612 -0.336 ----- 0.946 0.384 -1.008 RESID 101 (G): 1.997 ----- ----- -0.125 ----- 0.329 RESID 102 (Q): -0.010 -0.284 0.125 0.898 -1.309 0.034 RESID 103 (K): 0.048 0.051 ----- -0.223 -1.453 0.001 RESID 104 (M): -1.513 -0.018 ----- -0.277 0.090 -0.458 RESID 105 (K): -2.922 0.212 ----- 0.059 0.233 -0.280 RESID 106 (Y): -4.777 0.052 ----- -1.376 -0.476 -0.067 RESID 107 (S): -8.699 ----- ----- -2.091 2.992 -0.805 RESID 109 (V): ----- -0.255 ----- 4.349 -2.156 ----- RESID 111 (R): ----- -0.029 ----- -0.641 -1.093 ----- RESID 113 (C): ----- 0.186 ----- -0.917 -0.809 ----- RESID 114 (E): 4.613 -0.332 ----- -0.235 3.041 -0.134 RESID 115 (H): -2.634 0.148 ----- -0.929 0.143 0.388 RESID 116 (F): -3.546 0.251 ----- -0.043 0.708 0.426 RESID 117 (V): -6.517 0.775 ----- -0.582 -0.997 -1.208 RESID 118 (T): 3.586 0.089 ----- 1.263 -0.163 0.314 RESID 119 (Q): 0.834 -0.152 ----- 0.143 -0.389 -0.011 RESID 120 (L): -0.603 -0.181 ----- -0.194 0.949 -0.634 RESID 121 (R): -0.520 -0.183 ----- 0.454 -0.584 0.047 RESID 122 (Y): -9.586 0.486 ----- -1.989 0.954 -0.682 RESID 123 (G): 4.154 ----- ----- 1.153 ----- 0.184 RESID 124 (K): -2.601 0.256 ----- -0.883 1.476 0.222 DATA CS_STAT_INFO N RMS: 3.608 ppm Count: 100 Average Difference: 0.244 +/- 3.618 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 125 Average Difference: -0.019 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.764 ppm Count: 2 Average Difference: 0.474 +/- 0.847 ppm DATA CS_STAT_INFO CA RMS: 1.107 ppm Count: 117 Average Difference: -0.093 +/- 1.108 ppm DATA CS_STAT_INFO CB RMS: 1.185 ppm Count: 106 Average Difference: 0.043 +/- 1.190 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 103 Average Difference: 0.153 +/- 0.526 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (S): N 113.812 113.812 116.204 -2.392 RESID 3 (S): HA 4.697 4.697 4.476 0.221 RESID 3 (S): CA 58.996 58.996 58.204 0.792 RESID 3 (S): CB 63.800 63.800 62.917 0.883 RESID 3 (S): H 7.587 7.587 8.409 -0.822 RESID 4 (P): HA 4.413 4.413 4.488 -0.075 RESID 4 (P): CA 63.354 63.354 62.739 0.615 RESID 4 (P): CB 31.900 31.900 32.693 -0.793 RESID 5 (H): HA 4.557 4.557 4.565 -0.008 RESID 5 (H): CA 56.230 56.230 56.781 -0.551 RESID 5 (H): CB 30.500 30.500 30.290 0.210 RESID 5 (H): H 6.984 6.984 8.319 -1.335 RESID 6 (Q): HA 4.288 4.288 4.557 -0.269 RESID 6 (Q): CA 55.174 55.174 55.238 -0.064 RESID 6 (Q): CB 30.042 30.042 31.776 -1.734 RESID 7 (E): N 124.477 124.477 123.532 0.945 RESID 7 (E): HA 4.489 4.489 4.711 -0.222 RESID 7 (E): CA 54.111 54.111 53.389 0.722 RESID 7 (E): CB 29.912 29.912 31.440 -1.528 RESID 7 (E): H 8.353 8.353 8.452 -0.099 RESID 8 (P): HA 4.344 4.344 4.511 -0.167 RESID 8 (P): CA 62.398 62.398 62.237 0.161 RESID 8 (P): CB 31.400 31.400 32.261 -0.861 RESID 9 (K): N 122.328 122.328 119.282 3.046 RESID 9 (K): HA 4.873 4.873 4.917 -0.044 RESID 9 (K): CA 53.151 53.151 53.019 0.132 RESID 9 (K): CB 32.139 32.139 33.510 -1.371 RESID 9 (K): H 9.336 9.336 9.009 0.327 RESID 10 (P): HA 3.923 3.923 4.273 -0.350 RESID 10 (P): CA 64.534 64.534 64.265 0.269 RESID 10 (P): CB 31.629 31.629 31.529 0.100 RESID 11 (G): N 112.758 112.758 115.996 -3.238 RESID 11 (G): CA 45.182 45.182 45.212 -0.030 RESID 11 (G): H 9.359 9.359 9.000 0.359 RESID 12 (D): N 120.500 120.500 121.646 -1.146 RESID 12 (D): HA 4.870 4.870 4.851 0.019 RESID 12 (D): CA 55.211 55.211 54.833 0.378 RESID 12 (D): CB 42.946 42.946 41.282 1.665 RESID 12 (D): H 8.277 8.277 8.029 0.248 RESID 13 (L): N 119.594 119.594 123.692 -4.098 RESID 13 (L): HA 4.977 4.977 4.920 0.057 RESID 13 (L): CA 53.989 53.989 54.214 -0.225 RESID 13 (L): CB 41.198 41.198 41.292 -0.094 RESID 13 (L): H 9.103 9.103 9.237 -0.134 RESID 14 (I): N 121.352 121.352 125.862 -4.510 RESID 14 (I): HA 4.610 4.610 4.805 -0.195 RESID 14 (I): CA 58.178 58.178 60.403 -2.225 RESID 14 (I): CB 39.213 39.213 39.635 -0.422 RESID 14 (I): H 9.221 9.221 9.441 -0.220 RESID 15 (E): N 129.555 129.555 127.619 1.936 RESID 15 (E): HA 3.218 3.218 4.532 -1.314 RESID 15 (E): CA 54.448 54.448 55.437 -0.989 RESID 15 (E): CB 31.783 31.783 31.175 0.608 RESID 15 (E): H 8.625 8.625 9.107 -0.482 RESID 16 (I): N 125.258 125.258 122.618 2.640 RESID 16 (I): HA 4.109 4.109 4.652 -0.543 RESID 16 (I): CA 60.500 60.500 59.910 0.590 RESID 16 (I): CB 40.401 40.401 40.243 0.158 RESID 16 (I): H 8.557 8.557 8.686 -0.129 RESID 17 (F): N 127.058 127.058 128.266 -1.208 RESID 17 (F): HA 4.502 4.502 4.760 -0.258 RESID 17 (F): CA 58.939 58.939 57.368 1.571 RESID 17 (F): CB 37.496 37.496 37.690 -0.194 RESID 17 (F): H 8.500 8.500 9.152 -0.652 RESID 18 (R): N 124.569 124.569 121.252 3.317 RESID 18 (R): HA 4.650 4.650 4.446 0.204 RESID 18 (R): CA 54.596 54.596 54.839 -0.242 RESID 18 (R): CB 30.206 30.206 31.493 -1.287 RESID 18 (R): H 7.686 7.686 7.934 -0.247 RESID 19 (L): N 121.049 121.049 122.764 -1.715 RESID 19 (L): HA 4.424 4.424 4.273 0.151 RESID 19 (L): CA 56.123 56.123 56.011 0.112 RESID 19 (L): CB 40.296 40.296 39.861 0.435 RESID 19 (L): H 8.103 8.103 8.883 -0.780 RESID 20 (G): N 115.623 115.623 113.411 2.212 RESID 20 (G): CA 45.736 45.736 45.133 0.603 RESID 20 (G): H 8.686 8.686 8.965 -0.279 RESID 21 (Y): N 115.905 115.905 120.243 -4.338 RESID 21 (Y): HA 4.760 4.760 4.687 0.073 RESID 21 (Y): CA 56.507 56.507 57.081 -0.574 RESID 21 (Y): CB 38.631 38.631 40.879 -2.248 RESID 21 (Y): H 7.433 7.433 7.662 -0.229 RESID 22 (E): N 116.649 116.649 124.796 -8.147 RESID 22 (E): HA 5.160 5.160 4.387 0.773 RESID 22 (E): CA 56.255 56.255 55.638 0.617 RESID 22 (E): CB 32.167 32.167 29.904 2.263 RESID 22 (E): H 8.139 8.139 8.841 -0.702 RESID 23 (H): N 122.171 122.171 121.270 0.901 RESID 23 (H): HA 5.588 5.588 4.991 0.597 RESID 23 (H): CA 54.161 54.161 55.290 -1.129 RESID 23 (H): CB 34.370 34.370 34.041 0.329 RESID 23 (H): H 8.943 8.943 8.879 0.064 RESID 24 (W): N 124.412 124.412 118.568 5.844 RESID 24 (W): HA 5.697 5.697 5.690 0.007 RESID 24 (W): CA 55.906 55.906 56.419 -0.513 RESID 24 (W): CB 33.156 33.156 34.666 -1.510 RESID 24 (W): H 6.764 6.764 8.931 -2.167 RESID 25 (A): N 121.149 121.149 122.414 -1.265 RESID 25 (A): HA 4.861 4.861 5.277 -0.416 RESID 25 (A): CA 50.352 50.352 50.791 -0.439 RESID 25 (A): CB 22.953 22.953 23.473 -0.520 RESID 25 (A): H 9.336 9.336 9.344 -0.008 RESID 26 (L): N 122.472 122.472 123.400 -0.928 RESID 26 (L): HA 5.260 5.260 5.272 -0.012 RESID 26 (L): CA 53.641 53.641 52.991 0.650 RESID 26 (L): CB 45.421 45.421 43.554 1.867 RESID 26 (L): H 8.835 8.835 9.070 -0.235 RESID 27 (Y): N 128.215 128.215 129.162 -0.947 RESID 27 (Y): HA 4.752 4.752 4.758 -0.006 RESID 27 (Y): CA 59.802 59.802 58.319 1.483 RESID 27 (Y): CB 38.670 38.670 39.946 -1.276 RESID 27 (Y): H 9.750 9.750 9.144 0.606 RESID 28 (I): N 119.796 119.796 122.228 -2.432 RESID 28 (I): HA 4.573 4.573 4.392 0.181 RESID 28 (I): CA 60.818 60.818 60.101 0.717 RESID 28 (I): CB 38.900 38.900 38.754 0.146 RESID 28 (I): H 8.196 8.196 7.989 0.207 RESID 29 (G): CA 44.000 44.000 45.616 -1.616 RESID 29 (G): H 6.584 6.584 7.556 -0.972 RESID 30 (D): HA 4.422 4.422 4.645 -0.223 RESID 30 (D): CA 55.640 55.640 54.344 1.296 RESID 30 (D): CB 40.253 40.253 40.723 -0.470 RESID 30 (D): H 6.837 6.837 7.950 -1.113 RESID 31 (G): N 124.953 124.953 106.592 18.361 RESID 31 (G): CA 45.538 45.538 45.447 0.090 RESID 31 (G): H 8.120 8.120 8.082 0.038 RESID 32 (Y): N 120.196 120.196 120.448 -0.252 RESID 32 (Y): HA 4.930 4.930 4.965 -0.035 RESID 32 (Y): CA 58.788 58.788 58.016 0.772 RESID 32 (Y): CB 41.995 41.995 40.517 1.478 RESID 32 (Y): H 7.843 7.843 7.558 0.285 RESID 33 (V): N 109.892 109.892 113.404 -3.512 RESID 33 (V): HA 5.466 5.466 5.202 0.264 RESID 33 (V): CA 57.460 57.460 59.401 -1.940 RESID 33 (V): CB 35.157 35.157 35.672 -0.515 RESID 33 (V): H 9.242 9.242 9.282 -0.040 RESID 34 (I): N 119.424 119.424 121.932 -2.508 RESID 34 (I): HA 5.555 5.555 5.212 0.343 RESID 34 (I): CA 60.331 60.331 60.027 0.304 RESID 34 (I): CB 40.932 40.932 40.295 0.637 RESID 34 (I): H 9.084 9.084 9.037 0.047 RESID 35 (H): N 123.118 123.118 121.171 1.947 RESID 35 (H): HA 5.158 5.158 5.314 -0.156 RESID 35 (H): CA 54.218 54.218 54.363 -0.145 RESID 35 (H): CB 35.000 35.000 32.694 2.306 RESID 35 (H): H 9.110 9.110 9.107 0.003 RESID 36 (L): N 123.704 123.704 122.903 0.801 RESID 36 (L): HA 4.084 4.084 4.384 -0.300 RESID 36 (L): CA 53.682 53.682 54.226 -0.544 RESID 36 (L): CB 41.631 41.631 43.727 -2.096 RESID 36 (L): H 8.991 8.991 8.719 0.272 RESID 37 (A): N 129.765 129.765 130.570 -0.805 RESID 37 (A): HA 4.327 4.327 4.957 -0.630 RESID 37 (A): CA 49.698 49.698 48.959 0.739 RESID 37 (A): CB 19.428 19.428 19.703 -0.275 RESID 37 (A): H 8.050 8.050 8.769 -0.719 RESID 38 (P): HA 4.004 4.004 4.464 -0.460 RESID 38 (P): CA 60.800 60.800 61.891 -1.091 RESID 38 (P): CB 30.528 30.528 31.503 -0.975 RESID 39 (P): HA 4.374 4.374 4.340 0.034 RESID 39 (P): CA 62.900 62.900 62.552 0.348 RESID 39 (P): CB 32.000 32.000 32.159 -0.159 RESID 40 (S): N 114.906 114.906 115.548 -0.642 RESID 40 (S): HA 4.326 4.326 4.283 0.043 RESID 40 (S): CA 58.700 58.700 59.477 -0.777 RESID 40 (S): CB 64.004 64.004 63.522 0.482 RESID 40 (S): H 8.184 8.184 8.573 -0.389 RESID 41 (E): N 121.221 121.221 120.354 0.867 RESID 41 (E): HA 4.261 4.261 4.359 -0.098 RESID 41 (E): CA 56.424 56.424 56.288 0.136 RESID 41 (E): CB 30.514 30.514 31.170 -0.656 RESID 41 (E): H 8.401 8.401 7.535 0.866 RESID 42 (Y): N 121.900 121.900 126.859 -4.959 RESID 42 (Y): HA 4.780 4.780 4.837 -0.057 RESID 42 (Y): CA 55.700 55.700 56.033 -0.333 RESID 42 (Y): CB 38.400 38.400 39.720 -1.320 RESID 42 (Y): H 8.117 8.117 8.602 -0.485 RESID 43 (P): HA 4.403 4.403 4.322 0.081 RESID 43 (P): CA 63.480 63.480 63.065 0.416 RESID 43 (P): CB 31.800 31.800 31.247 0.553 RESID 44 (G): N 109.030 109.030 112.902 -3.872 RESID 44 (G): CA 45.244 45.244 45.235 0.009 RESID 44 (G): H 8.001 8.001 8.376 -0.375 RESID 45 (A): N 123.500 123.500 124.432 -0.932 RESID 45 (A): HA 4.312 4.312 4.345 -0.033 RESID 45 (A): CA 52.853 52.853 51.760 1.093 RESID 45 (A): CB 19.322 19.322 17.753 1.569 RESID 45 (A): H 8.082 8.082 7.232 0.850 RESID 46 (G): N 108.151 108.151 114.586 -6.435 RESID 46 (G): CA 45.460 45.460 46.547 -1.087 RESID 46 (G): H 8.408 8.408 8.253 0.155 RESID 48 (S): N 116.904 116.904 118.394 -1.490 RESID 48 (S): HA 4.700 4.700 4.404 0.296 RESID 48 (S): H 8.044 8.044 7.605 0.439 RESID 49 (S): HA 4.456 4.456 4.090 0.366 RESID 49 (S): CA 58.713 58.713 57.296 1.417 RESID 49 (S): CB 64.000 64.000 63.719 0.281 RESID 50 (V): N 120.352 120.352 116.434 3.918 RESID 50 (V): HA 4.033 4.033 3.740 0.293 RESID 50 (V): CA 62.816 62.816 63.527 -0.711 RESID 50 (V): CB 32.416 32.416 29.430 2.986 RESID 50 (V): H 7.890 7.890 8.547 -0.657 RESID 51 (F): N 121.600 121.600 119.257 2.343 RESID 51 (F): HA 4.576 4.576 4.098 0.478 RESID 51 (F): CA 58.198 58.198 61.106 -2.908 RESID 51 (F): CB 39.470 39.470 38.534 0.936 RESID 51 (F): H 7.989 7.989 8.434 -0.445 RESID 52 (S): N 116.521 116.521 113.687 2.834 RESID 52 (S): HA 4.429 4.429 4.493 -0.064 RESID 52 (S): C 174.445 174.445 173.843 0.602 RESID 52 (S): CA 58.365 58.365 58.259 0.106 RESID 52 (S): CB 64.018 64.018 63.458 0.560 RESID 52 (S): H 8.018 8.018 8.047 -0.029 RESID 53 (V): N 120.571 120.571 122.997 -2.426 RESID 53 (V): HA 4.103 4.103 3.981 0.122 RESID 53 (V): CA 62.979 62.979 63.133 -0.154 RESID 53 (V): CB 32.416 32.416 32.114 0.302 RESID 53 (V): H 7.959 7.959 7.685 0.274 RESID 54 (L): N 123.703 123.703 126.947 -3.244 RESID 54 (L): HA 4.366 4.366 4.324 0.042 RESID 54 (L): CA 55.500 55.500 54.738 0.762 RESID 54 (L): CB 42.293 42.293 42.122 0.171 RESID 54 (L): H 8.095 8.095 8.367 -0.272 RESID 55 (S): N 115.309 115.309 117.139 -1.830 RESID 55 (S): HA 4.399 4.399 4.385 0.014 RESID 55 (S): CA 58.365 58.365 58.767 -0.402 RESID 55 (S): CB 64.110 64.110 63.324 0.786 RESID 55 (S): H 8.063 8.063 7.852 0.211 RESID 56 (N): HA 4.918 4.918 4.829 0.089 RESID 56 (N): CA 53.151 53.151 53.428 -0.277 RESID 56 (N): CB 39.339 39.339 40.926 -1.587 RESID 57 (S): N 115.102 115.102 118.663 -3.561 RESID 57 (S): HA 4.694 4.694 5.329 -0.635 RESID 57 (S): CA 58.307 58.307 57.754 0.553 RESID 57 (S): CB 64.838 64.838 66.416 -1.578 RESID 57 (S): H 8.065 8.065 8.430 -0.365 RESID 58 (A): N 125.610 125.610 125.248 0.362 RESID 58 (A): HA 4.494 4.494 4.749 -0.255 RESID 58 (A): CA 51.281 51.281 50.727 0.554 RESID 58 (A): CB 22.479 22.479 20.764 1.716 RESID 58 (A): H 8.548 8.548 9.030 -0.482 RESID 59 (E): N 120.190 120.190 120.966 -0.776 RESID 59 (E): HA 5.033 5.033 5.058 -0.025 RESID 59 (E): CA 54.004 54.004 54.009 -0.005 RESID 59 (E): CB 34.292 34.292 33.840 0.452 RESID 59 (E): H 8.116 8.116 8.522 -0.406 RESID 60 (V): N 125.380 125.380 126.461 -1.081 RESID 60 (V): HA 4.338 4.338 3.963 0.375 RESID 60 (V): CA 62.784 62.784 63.219 -0.435 RESID 60 (V): CB 30.756 30.756 31.327 -0.571 RESID 60 (V): H 8.531 8.531 9.027 -0.496 RESID 61 (K): N 129.548 129.548 126.260 3.288 RESID 61 (K): HA 4.900 4.900 4.666 0.234 RESID 61 (K): CA 55.584 55.584 54.086 1.498 RESID 61 (K): CB 38.034 38.034 37.208 0.826 RESID 61 (K): H 9.068 9.068 8.749 0.319 RESID 62 (R): N 123.653 123.653 122.298 1.355 RESID 62 (R): HA 5.702 5.702 5.377 0.325 RESID 62 (R): CA 54.386 54.386 54.896 -0.510 RESID 62 (R): CB 31.958 31.958 32.477 -0.520 RESID 62 (R): H 8.749 8.749 8.534 0.215 RESID 63 (E): N 125.033 125.033 124.163 0.870 RESID 63 (E): HA 4.998 4.998 4.848 0.150 RESID 63 (E): CA 54.878 54.878 54.758 0.120 RESID 63 (E): CB 36.983 36.983 34.147 2.836 RESID 63 (E): H 8.973 8.973 9.159 -0.186 RESID 64 (R): N 121.855 121.855 119.834 2.021 RESID 64 (R): HA 3.900 3.900 3.830 0.070 RESID 64 (R): CA 56.900 56.900 57.032 -0.132 RESID 64 (R): CB 29.546 29.546 30.121 -0.575 RESID 64 (R): H 9.273 9.273 8.559 0.714 RESID 65 (L): N 124.611 124.611 126.335 -1.724 RESID 65 (L): HA 3.570 3.570 3.856 -0.286 RESID 65 (L): CA 59.010 59.010 58.669 0.341 RESID 65 (L): CB 41.723 41.723 41.954 -0.231 RESID 65 (L): H 8.823 8.823 8.693 0.130 RESID 66 (E): N 115.188 115.188 118.913 -3.725 RESID 66 (E): HA 3.835 3.835 3.722 0.113 RESID 66 (E): CA 59.654 59.654 60.123 -0.469 RESID 66 (E): CB 29.160 29.160 28.675 0.485 RESID 66 (E): H 9.360 9.360 8.814 0.546 RESID 67 (D): N 118.590 118.590 118.058 0.532 RESID 67 (D): HA 4.460 4.460 4.365 0.095 RESID 67 (D): CA 56.567 56.567 57.028 -0.460 RESID 67 (D): CB 40.670 40.670 40.423 0.247 RESID 67 (D): H 6.806 6.806 8.222 -1.416 RESID 68 (V): N 119.985 119.985 118.696 1.289 RESID 68 (V): HA 3.616 3.616 3.692 -0.076 RESID 68 (V): CA 65.070 65.070 65.133 -0.063 RESID 68 (V): CB 32.167 32.167 31.610 0.557 RESID 68 (V): H 7.414 7.414 7.988 -0.574 RESID 69 (V): N 116.972 116.972 115.141 1.831 RESID 69 (V): HA 3.502 3.502 3.696 -0.194 RESID 69 (V): CA 65.337 65.337 64.127 1.210 RESID 69 (V): CB 32.036 32.036 31.047 0.989 RESID 69 (V): H 8.261 8.261 8.320 -0.059 RESID 70 (G): N 107.311 107.311 110.880 -3.569 RESID 70 (G): CA 47.610 47.610 46.444 1.166 RESID 70 (G): H 7.395 7.395 8.163 -0.768 RESID 71 (G): N 110.582 110.582 109.738 0.844 RESID 71 (G): CA 45.176 45.176 44.675 0.501 RESID 71 (G): H 8.831 8.831 8.419 0.412 RESID 72 (C): N 118.742 118.742 118.243 0.499 RESID 72 (C): HA 4.498 4.498 4.455 0.043 RESID 72 (C): CA 60.154 60.154 58.551 1.603 RESID 72 (C): CB 29.295 29.295 27.459 1.835 RESID 72 (C): H 7.613 7.613 7.665 -0.052 RESID 73 (C): N 120.205 120.205 123.670 -3.465 RESID 73 (C): HA 4.531 4.531 4.512 0.019 RESID 73 (C): CA 59.792 59.792 59.762 0.030 RESID 73 (C): CB 28.046 28.046 28.542 -0.496 RESID 73 (C): H 9.007 9.007 8.731 0.276 RESID 74 (Y): N 119.008 119.008 119.968 -0.960 RESID 74 (Y): HA 5.597 5.597 5.782 -0.185 RESID 74 (Y): CA 55.590 55.590 56.652 -1.062 RESID 74 (Y): CB 41.876 41.876 40.643 1.233 RESID 74 (Y): H 8.141 8.141 8.335 -0.194 RESID 75 (R): N 115.457 115.457 118.539 -3.082 RESID 75 (R): HA 4.639 4.639 4.622 0.017 RESID 75 (R): CA 53.995 53.995 54.961 -0.966 RESID 75 (R): CB 33.235 33.235 33.798 -0.563 RESID 75 (R): H 9.008 9.008 9.272 -0.264 RESID 76 (V): N 123.071 123.071 121.985 1.086 RESID 76 (V): HA 4.563 4.563 4.550 0.013 RESID 76 (V): CA 62.968 62.968 61.873 1.095 RESID 76 (V): CB 31.965 31.965 32.237 -0.272 RESID 76 (V): H 8.511 8.511 9.312 -0.801 RESID 77 (N): N 126.125 126.125 126.206 -0.081 RESID 77 (N): HA 4.855 4.855 4.871 -0.016 RESID 77 (N): CA 52.072 52.072 53.122 -1.050 RESID 77 (N): CB 38.640 38.640 39.508 -0.868 RESID 77 (N): H 8.824 8.824 9.111 -0.287 RESID 78 (N): N 124.269 124.269 124.492 -0.223 RESID 78 (N): HA 5.346 5.346 4.894 0.452 RESID 78 (N): CA 52.124 52.124 53.057 -0.933 RESID 78 (N): CB 36.948 36.948 36.671 0.277 RESID 78 (N): H 8.685 8.685 8.929 -0.244 RESID 79 (S): N 117.959 117.959 116.859 1.100 RESID 79 (S): HA 4.112 4.112 4.267 -0.155 RESID 79 (S): CA 62.669 62.669 61.135 1.534 RESID 79 (S): CB 63.727 63.727 63.502 0.225 RESID 79 (S): H 8.109 8.109 8.261 -0.152 RESID 80 (L): N 121.272 121.272 121.374 -0.102 RESID 80 (L): HA 4.470 4.470 4.132 0.338 RESID 80 (L): CA 55.542 55.542 55.881 -0.339 RESID 80 (L): CB 41.500 41.500 41.219 0.281 RESID 80 (L): H 7.947 7.947 8.079 -0.132 RESID 81 (D): N 121.692 121.692 120.668 1.024 RESID 81 (D): HA 5.090 5.090 4.379 0.711 RESID 81 (D): CA 56.604 56.604 57.129 -0.525 RESID 81 (D): CB 40.300 40.300 41.049 -0.749 RESID 81 (D): H 8.294 8.294 7.728 0.566 RESID 82 (H): HA 4.455 4.455 4.505 -0.050 RESID 82 (H): CA 57.900 57.900 58.166 -0.266 RESID 82 (H): CB 29.766 29.766 30.477 -0.711 RESID 83 (E): N 118.940 118.940 117.792 1.148 RESID 83 (E): HA 4.153 4.153 3.991 0.162 RESID 83 (E): CA 56.870 56.870 57.080 -0.209 RESID 83 (E): CB 32.422 32.422 30.953 1.469 RESID 83 (E): H 7.476 7.476 7.649 -0.173 RESID 84 (Y): N 119.225 119.225 117.887 1.338 RESID 84 (Y): HA 4.766 4.766 4.736 0.030 RESID 84 (Y): CA 54.923 54.923 56.576 -1.653 RESID 84 (Y): CB 41.224 41.224 40.082 1.142 RESID 84 (Y): H 8.207 8.207 8.199 0.008 RESID 85 (Q): N 119.667 119.667 121.975 -2.308 RESID 85 (Q): HA 4.798 4.798 4.515 0.283 RESID 85 (Q): CA 53.203 53.203 54.665 -1.462 RESID 85 (Q): CB 29.366 29.366 28.179 1.187 RESID 85 (Q): H 8.264 8.264 8.875 -0.611 RESID 86 (P): HA 4.422 4.422 4.369 0.053 RESID 86 (P): CA 62.611 62.611 64.077 -1.466 RESID 86 (P): CB 31.850 31.850 31.925 -0.076 RESID 87 (R): N 121.150 121.150 121.783 -0.633 RESID 87 (R): HA 4.405 4.405 4.728 -0.323 RESID 87 (R): CA 55.600 55.600 53.311 2.289 RESID 87 (R): CB 29.301 29.301 29.693 -0.392 RESID 87 (R): H 8.254 8.254 8.080 0.174 RESID 88 (P): HA 4.447 4.447 4.597 -0.150 RESID 88 (P): CA 62.979 62.979 62.432 0.547 RESID 88 (P): CB 32.270 32.270 32.426 -0.156 RESID 89 (V): N 125.682 125.682 126.674 -0.992 RESID 89 (V): HA 3.501 3.501 3.681 -0.180 RESID 89 (V): CA 67.411 67.411 65.432 1.979 RESID 89 (V): CB 31.635 31.635 32.161 -0.526 RESID 89 (V): H 8.678 8.678 8.690 -0.012 RESID 90 (E): N 117.092 117.092 118.839 -1.747 RESID 90 (E): HA 4.027 4.027 4.085 -0.058 RESID 90 (E): CA 60.015 60.015 59.484 0.531 RESID 90 (E): CB 28.633 28.633 28.740 -0.107 RESID 90 (E): H 9.318 9.318 8.898 0.420 RESID 91 (V): N 119.967 119.967 120.265 -0.298 RESID 91 (V): HA 3.864 3.864 3.766 0.098 RESID 91 (V): CA 65.000 65.000 66.120 -1.120 RESID 91 (V): CB 31.901 31.901 31.605 0.296 RESID 91 (V): H 7.153 7.153 7.556 -0.403 RESID 92 (I): N 122.669 122.669 121.688 0.981 RESID 92 (I): HA 3.310 3.310 3.916 -0.606 RESID 92 (I): CA 66.711 66.711 65.527 1.184 RESID 92 (I): CB 38.563 38.563 37.894 0.669 RESID 92 (I): H 8.004 8.004 7.636 0.368 RESID 93 (I): N 115.049 115.049 119.459 -4.410 RESID 93 (I): HA 3.532 3.532 3.581 -0.049 RESID 93 (I): CA 65.085 65.085 65.674 -0.589 RESID 93 (I): CB 37.163 37.163 37.578 -0.415 RESID 93 (I): H 8.305 8.305 8.311 -0.006 RESID 94 (S): N 115.196 115.196 116.099 -0.903 RESID 94 (S): HA 4.101 4.101 3.987 0.114 RESID 94 (S): CA 62.300 62.300 61.891 0.409 RESID 94 (S): H 7.927 7.927 8.463 -0.536 RESID 95 (S): N 117.891 117.891 118.183 -0.292 RESID 95 (S): HA 4.209 4.209 4.068 0.141 RESID 95 (S): CA 62.100 62.100 62.294 -0.194 RESID 95 (S): CB 62.714 62.714 63.028 -0.313 RESID 95 (S): H 8.174 8.174 8.308 -0.134 RESID 96 (A): N 123.830 123.830 124.316 -0.486 RESID 96 (A): HA 3.891 3.891 4.057 -0.166 RESID 96 (A): CA 55.276 55.276 55.487 -0.211 RESID 96 (A): CB 19.948 19.948 18.266 1.682 RESID 96 (A): H 8.110 8.110 8.195 -0.085 RESID 97 (K): N 115.893 115.893 117.646 -1.753 RESID 97 (K): HA 3.808 3.808 3.963 -0.155 RESID 97 (K): CA 60.349 60.349 59.569 0.780 RESID 97 (K): CB 32.698 32.698 32.400 0.298 RESID 97 (K): H 8.218 8.218 8.181 0.037 RESID 98 (E): N 117.006 117.006 116.746 0.260 RESID 98 (E): HA 4.140 4.140 4.132 0.008 RESID 98 (E): CA 58.222 58.222 58.048 0.174 RESID 98 (E): CB 29.776 29.776 29.871 -0.095 RESID 98 (E): H 7.474 7.474 8.040 -0.566 RESID 99 (M): N 114.572 114.572 117.819 -3.247 RESID 99 (M): HA 4.533 4.533 4.354 0.179 RESID 99 (M): CA 55.292 55.292 57.787 -2.495 RESID 99 (M): CB 33.777 33.777 34.039 -0.262 RESID 99 (M): H 7.378 7.378 7.951 -0.573 RESID 100 (V): N 119.104 119.104 118.669 0.435 RESID 100 (V): HA 3.266 3.266 3.489 -0.223 RESID 100 (V): CA 66.047 66.047 65.065 0.982 RESID 100 (V): CB 31.325 31.325 31.488 -0.164 RESID 100 (V): H 7.056 7.056 8.012 -0.956 RESID 101 (G): N 116.779 116.779 114.329 2.450 RESID 101 (G): CA 44.651 44.651 44.746 -0.095 RESID 101 (G): H 8.979 8.979 8.694 0.285 RESID 102 (Q): N 119.990 119.990 119.919 0.071 RESID 102 (Q): HA 4.197 4.197 4.540 -0.343 RESID 102 (Q): C 174.994 174.994 174.877 0.117 RESID 102 (Q): CA 56.663 56.663 55.574 1.089 RESID 102 (Q): CB 28.936 28.936 30.398 -1.462 RESID 102 (Q): H 8.103 8.103 8.076 0.027 RESID 103 (K): N 120.261 120.261 121.250 -0.989 RESID 103 (K): HA 5.266 5.266 5.304 -0.038 RESID 103 (K): CA 54.642 54.642 55.048 -0.406 RESID 103 (K): CB 34.196 34.196 35.730 -1.534 RESID 103 (K): H 8.310 8.310 8.419 -0.109 RESID 104 (M): N 119.868 119.868 120.181 -0.313 RESID 104 (M): HA 4.692 4.692 4.857 -0.165 RESID 104 (M): CA 54.276 54.276 54.513 -0.237 RESID 104 (M): CB 36.831 36.831 36.871 -0.040 RESID 104 (M): H 8.556 8.556 9.044 -0.488 RESID 105 (K): N 120.932 120.932 122.950 -2.018 RESID 105 (K): HA 4.366 4.366 4.339 0.027 RESID 105 (K): CA 57.100 57.100 57.197 -0.097 RESID 105 (K): CB 32.890 32.890 32.662 0.228 RESID 105 (K): H 8.257 8.257 8.605 -0.348 RESID 106 (Y): N 122.600 122.600 127.378 -4.778 RESID 106 (Y): HA 4.418 4.418 4.500 -0.082 RESID 106 (Y): CA 56.726 56.726 59.365 -2.639 RESID 106 (Y): CB 38.561 38.561 39.535 -0.974 RESID 106 (Y): H 8.378 8.378 8.480 -0.102 RESID 107 (S): N 116.904 116.904 120.037 -3.133 RESID 107 (S): CA 56.717 56.717 55.676 1.040 RESID 107 (S): CB 63.983 63.983 64.903 -0.920 RESID 107 (S): H 8.044 8.044 7.906 0.138 RESID 109 (V): HA 4.013 4.013 4.570 -0.557 RESID 109 (V): CA 64.307 64.307 61.057 3.250 RESID 109 (V): CB 32.000 32.000 35.217 -3.217 RESID 111 (R): HA 4.372 4.372 3.757 0.615 RESID 111 (R): CA 57.100 57.100 59.138 -2.038 RESID 111 (R): CB 28.110 28.110 29.824 -1.714 RESID 113 (C): HA 4.488 4.488 4.395 0.093 RESID 113 (C): CA 61.609 61.609 64.055 -2.446 RESID 113 (C): CB 26.800 26.800 27.481 -0.681 RESID 114 (E): N 125.287 125.287 121.096 4.191 RESID 114 (E): HA 3.439 3.439 3.252 0.187 RESID 114 (E): CA 58.669 58.669 59.026 -0.357 RESID 114 (E): CB 30.058 30.058 28.269 1.789 RESID 114 (E): H 7.720 7.720 7.433 0.287 RESID 115 (H): N 119.008 119.008 117.794 1.214 RESID 115 (H): HA 4.397 4.397 4.218 0.179 RESID 115 (H): CA 58.460 58.460 58.474 -0.014 RESID 115 (H): CB 30.061 30.061 29.368 0.693 RESID 115 (H): H 8.051 8.051 7.645 0.406 RESID 116 (F): N 117.059 117.059 121.824 -4.765 RESID 116 (F): HA 4.348 4.348 4.164 0.184 RESID 116 (F): CA 61.077 61.077 61.029 0.048 RESID 116 (F): CB 39.598 39.598 39.120 0.478 RESID 116 (F): H 8.168 8.168 8.353 -0.185 RESID 117 (V): N 107.857 107.857 115.419 -7.562 RESID 117 (V): HA 3.865 3.865 3.224 0.641 RESID 117 (V): CA 64.591 64.591 65.519 -0.927 RESID 117 (V): CB 30.573 30.573 30.609 -0.036 RESID 117 (V): H 7.080 7.080 8.402 -1.322 RESID 118 (T): N 117.382 117.382 117.890 -0.508 RESID 118 (T): HA 4.046 4.046 3.878 0.168 RESID 118 (T): CA 66.745 66.745 67.032 -0.287 RESID 118 (T): CB 68.185 68.185 68.513 -0.328 RESID 118 (T): H 8.465 8.465 8.255 0.210 RESID 119 (Q): N 121.900 121.900 120.984 0.916 RESID 119 (Q): HA 3.885 3.885 4.088 -0.203 RESID 119 (Q): CA 59.002 59.002 59.023 -0.021 RESID 119 (Q): CB 27.611 27.611 28.468 -0.857 RESID 119 (Q): H 8.074 8.074 7.767 0.307 RESID 120 (L): N 117.899 117.899 118.430 -0.531 RESID 120 (L): HA 3.835 3.835 3.959 -0.124 RESID 120 (L): CA 57.427 57.427 57.778 -0.351 RESID 120 (L): CB 42.234 42.234 41.294 0.940 RESID 120 (L): H 6.829 6.829 7.483 -0.654 RESID 121 (R): N 117.250 117.250 118.002 -0.752 RESID 121 (R): HA 3.920 3.920 4.108 -0.188 RESID 121 (R): CA 59.043 59.043 58.687 0.356 RESID 121 (R): CB 30.256 30.256 30.764 -0.508 RESID 121 (R): H 7.677 7.677 7.616 0.061 RESID 122 (Y): N 111.508 111.508 121.204 -9.696 RESID 122 (Y): HA 4.640 4.640 3.930 0.710 RESID 122 (Y): CA 58.522 58.522 60.272 -1.750 RESID 122 (Y): CB 39.674 39.674 38.143 1.531 RESID 122 (Y): H 8.114 8.114 8.877 -0.763 RESID 123 (G): N 109.399 109.399 105.092 4.307 RESID 123 (G): CA 45.341 45.341 44.126 1.215 RESID 123 (G): H 8.032 8.032 7.774 0.258 RESID 124 (K): N 117.936 117.936 119.685 -1.749 RESID 124 (K): HA 4.352 4.352 4.032 0.320 RESID 124 (K): CA 55.200 55.200 56.156 -0.956 RESID 124 (K): CB 33.998 33.998 32.566 1.432 RESID 124 (K): H 7.402 7.402 7.045 0.357 N HA C CA CB H RESID 4 (P): ----- -0.075 ----- 0.615 -0.793 ----- RESID 5 (H): ----- -0.008 ----- -0.551 0.210 -1.335 RESID 6 (Q): ----- -0.269 ----- -0.064 -1.734 ----- RESID 7 (E): 0.945 -0.222 ----- 0.722 -1.528 -0.099 RESID 8 (P): ----- -0.167 ----- 0.161 -0.861 ----- RESID 9 (K): 3.046 -0.044 ----- 0.132 -1.371 0.327 RESID 10 (P): ----- -0.350 ----- 0.269 0.100 ----- RESID 11 (G): -3.238 ----- ----- -0.030 ----- 0.359 RESID 12 (D): -1.146 0.019 ----- 0.378 1.665 0.248 RESID 13 (L): -4.098 0.057 ----- -0.225 -0.094 -0.134 RESID 14 (I): -4.510 -0.195 ----- -2.225 -0.422 -0.220 RESID 15 (E): 1.936 -1.314 ----- -0.989 0.608 -0.482 RESID 16 (I): 2.640 -0.543 ----- 0.590 0.158 -0.129 RESID 17 (F): -1.208 -0.258 ----- 1.571 -0.194 -0.652 RESID 18 (R): 3.317 0.204 ----- -0.242 -1.287 -0.247 RESID 19 (L): -1.715 0.151 ----- 0.112 0.435 -0.780 RESID 20 (G): 2.212 ----- ----- 0.603 ----- -0.279 RESID 21 (Y): -4.338 0.073 ----- -0.574 -2.248 -0.229 RESID 22 (E): -8.147 0.773 ----- 0.617 2.263 -0.702 RESID 23 (H): 0.901 0.597 ----- -1.129 0.329 0.064 RESID 24 (W): 5.844 0.007 ----- -0.513 -1.510 -2.167 RESID 25 (A): -1.265 -0.416 ----- -0.439 -0.520 -0.008 RESID 26 (L): -0.928 -0.012 ----- 0.650 1.867 -0.235 RESID 27 (Y): -0.947 -0.006 ----- 1.483 -1.276 0.606 RESID 28 (I): -2.432 0.181 ----- 0.717 0.146 0.207 RESID 29 (G): ----- ----- ----- -1.616 ----- -0.972 RESID 30 (D): ----- -0.223 ----- 1.296 -0.470 -1.113 RESID 31 (G): 18.361 ----- ----- 0.090 ----- 0.038 RESID 32 (Y): -0.252 -0.035 ----- 0.772 1.478 0.285 RESID 33 (V): -3.512 0.264 ----- -1.940 -0.515 -0.040 RESID 34 (I): -2.508 0.343 ----- 0.304 0.637 0.047 RESID 35 (H): 1.947 -0.156 ----- -0.145 2.306 0.003 RESID 36 (L): 0.801 -0.300 ----- -0.544 -2.096 0.272 RESID 37 (A): -0.805 -0.630 ----- 0.739 -0.275 -0.719 RESID 38 (P): ----- -0.460 ----- -1.091 -0.975 ----- RESID 39 (P): ----- 0.034 ----- 0.348 -0.159 ----- RESID 40 (S): -0.642 0.043 ----- -0.777 0.482 -0.389 RESID 41 (E): 0.867 -0.098 ----- 0.136 -0.656 0.866 RESID 42 (Y): -4.959 -0.057 ----- -0.333 -1.320 -0.485 RESID 43 (P): ----- 0.081 ----- 0.416 0.553 ----- RESID 44 (G): -3.872 ----- ----- 0.009 ----- -0.375 RESID 45 (A): -0.932 -0.033 ----- 1.093 1.569 0.850 RESID 46 (G): -6.435 ----- ----- -1.087 ----- 0.155 RESID 48 (S): -1.490 0.296 ----- ----- ----- 0.439 RESID 49 (S): ----- 0.366 ----- 1.417 0.281 ----- RESID 50 (V): 3.918 0.293 ----- -0.711 2.986 -0.657 RESID 51 (F): 2.343 0.478 ----- -2.908 0.936 -0.445 RESID 52 (S): 2.834 -0.064 0.602 0.106 0.560 -0.029 RESID 53 (V): -2.426 0.122 ----- -0.154 0.302 0.274 RESID 54 (L): -3.244 0.042 ----- 0.762 0.171 -0.272 RESID 55 (S): -1.830 0.014 ----- -0.402 0.786 0.211 RESID 56 (N): ----- 0.089 ----- -0.277 -1.587 ----- RESID 57 (S): -3.561 -0.635 ----- 0.553 -1.578 -0.365 RESID 58 (A): 0.362 -0.255 ----- 0.554 1.716 -0.482 RESID 59 (E): -0.776 -0.025 ----- -0.005 0.452 -0.406 RESID 60 (V): -1.081 0.375 ----- -0.435 -0.571 -0.496 RESID 61 (K): 3.288 0.234 ----- 1.498 0.826 0.319 RESID 62 (R): 1.355 0.325 ----- -0.510 -0.520 0.215 RESID 63 (E): 0.870 0.150 ----- 0.120 2.836 -0.186 RESID 64 (R): 2.021 0.070 ----- -0.132 -0.575 0.714 RESID 65 (L): -1.724 -0.286 ----- 0.341 -0.231 0.130 RESID 66 (E): -3.725 0.113 ----- -0.469 0.485 0.546 RESID 67 (D): 0.532 0.095 ----- -0.460 0.247 -1.416 RESID 68 (V): 1.289 -0.076 ----- -0.063 0.557 -0.574 RESID 69 (V): 1.831 -0.194 ----- 1.210 0.989 -0.059 RESID 70 (G): -3.569 ----- ----- 1.166 ----- -0.768 RESID 71 (G): 0.844 ----- ----- 0.501 ----- 0.412 RESID 72 (C): 0.499 0.043 ----- 1.603 1.835 -0.052 RESID 73 (C): -3.465 0.019 ----- 0.030 -0.496 0.276 RESID 74 (Y): -0.960 -0.185 ----- -1.062 1.233 -0.194 RESID 75 (R): -3.082 0.017 ----- -0.966 -0.563 -0.264 RESID 76 (V): 1.086 0.013 ----- 1.095 -0.272 -0.801 RESID 77 (N): -0.081 -0.016 ----- -1.050 -0.868 -0.287 RESID 78 (N): -0.223 0.452 ----- -0.933 0.277 -0.244 RESID 79 (S): 1.100 -0.155 ----- 1.534 0.225 -0.152 RESID 80 (L): -0.102 0.338 ----- -0.339 0.281 -0.132 RESID 81 (D): 1.024 0.711 ----- -0.525 -0.749 0.566 RESID 82 (H): ----- -0.050 ----- -0.266 -0.711 ----- RESID 83 (E): 1.148 0.162 ----- -0.209 1.469 -0.173 RESID 84 (Y): 1.338 0.030 ----- -1.653 1.142 0.008 RESID 85 (Q): -2.308 0.283 ----- -1.462 1.187 -0.611 RESID 86 (P): ----- 0.053 ----- -1.466 -0.076 ----- RESID 87 (R): -0.633 -0.323 ----- 2.289 -0.392 0.174 RESID 88 (P): ----- -0.150 ----- 0.547 -0.156 ----- RESID 89 (V): -0.992 -0.180 ----- 1.979 -0.526 -0.012 RESID 90 (E): -1.747 -0.058 ----- 0.531 -0.107 0.420 RESID 91 (V): -0.298 0.098 ----- -1.120 0.296 -0.403 RESID 92 (I): 0.981 -0.606 ----- 1.184 0.669 0.368 RESID 93 (I): -4.410 -0.049 ----- -0.589 -0.415 -0.006 RESID 94 (S): -0.903 0.114 ----- 0.409 ----- -0.536 RESID 95 (S): -0.292 0.141 ----- -0.194 -0.313 -0.134 RESID 96 (A): -0.486 -0.166 ----- -0.211 1.682 -0.085 RESID 97 (K): -1.753 -0.155 ----- 0.780 0.298 0.037 RESID 98 (E): 0.260 0.008 ----- 0.174 -0.095 -0.566 RESID 99 (M): -3.247 0.179 ----- -2.495 -0.262 -0.573 RESID 100 (V): 0.435 -0.223 ----- 0.982 -0.164 -0.956 RESID 101 (G): 2.450 ----- ----- -0.095 ----- 0.285 RESID 102 (Q): 0.071 -0.343 0.117 1.089 -1.462 0.027 RESID 103 (K): -0.989 -0.038 ----- -0.406 -1.534 -0.109 RESID 104 (M): -0.313 -0.165 ----- -0.237 -0.040 -0.488 RESID 105 (K): -2.018 0.027 ----- -0.097 0.228 -0.348 RESID 106 (Y): -4.778 -0.082 ----- -2.639 -0.974 -0.102 RESID 107 (S): -3.133 ----- ----- 1.040 -0.920 0.138 RESID 109 (V): ----- -0.557 ----- 3.250 -3.217 ----- RESID 111 (R): ----- 0.615 ----- -2.038 -1.714 ----- RESID 113 (C): ----- 0.093 ----- -2.446 -0.681 ----- RESID 114 (E): 4.191 0.187 ----- -0.357 1.789 0.287 RESID 115 (H): 1.214 0.179 ----- -0.014 0.693 0.406 RESID 116 (F): -4.765 0.184 ----- 0.048 0.478 -0.185 RESID 117 (V): -7.562 0.641 ----- -0.927 -0.036 -1.322 RESID 118 (T): -0.508 0.168 ----- -0.287 -0.328 0.210 RESID 119 (Q): 0.916 -0.203 ----- -0.021 -0.857 0.307 RESID 120 (L): -0.531 -0.124 ----- -0.351 0.940 -0.654 RESID 121 (R): -0.752 -0.188 ----- 0.356 -0.508 0.061 RESID 122 (Y): -9.696 0.710 ----- -1.750 1.531 -0.763 RESID 123 (G): 4.307 ----- ----- 1.215 ----- 0.258 RESID 124 (K): -1.749 0.320 ----- -0.956 1.432 0.357 DATA CS_STAT_INFO N RMS: 3.350 ppm Count: 100 Average Difference: 0.602 +/- 3.313 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 125 Average Difference: -0.054 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.434 ppm Count: 2 Average Difference: -0.360 +/- 0.343 ppm DATA CS_STAT_INFO CA RMS: 1.035 ppm Count: 117 Average Difference: 0.045 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 1.104 ppm Count: 106 Average Difference: -0.035 +/- 1.108 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 103 Average Difference: 0.166 +/- 0.504 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (S): N 113.812 113.812 116.861 -3.049 RESID 3 (S): HA 4.697 4.697 4.472 0.225 RESID 3 (S): CA 58.996 58.996 56.944 2.052 RESID 3 (S): CB 63.800 63.800 63.639 0.161 RESID 3 (S): H 7.587 7.587 8.280 -0.693 RESID 4 (P): HA 4.413 4.413 4.539 -0.126 RESID 4 (P): CA 63.354 63.354 63.710 -0.356 RESID 4 (P): CB 31.900 31.900 32.257 -0.357 RESID 5 (H): HA 4.557 4.557 4.674 -0.117 RESID 5 (H): CA 56.230 56.230 54.361 1.869 RESID 5 (H): CB 30.500 30.500 29.958 0.542 RESID 5 (H): H 6.984 6.984 7.214 -0.230 RESID 6 (Q): HA 4.288 4.288 4.264 0.024 RESID 6 (Q): CA 55.174 55.174 56.161 -0.987 RESID 6 (Q): CB 30.042 30.042 29.337 0.706 RESID 7 (E): N 124.477 124.477 124.227 0.250 RESID 7 (E): HA 4.489 4.489 4.612 -0.123 RESID 7 (E): CA 54.111 54.111 53.294 0.817 RESID 7 (E): CB 29.912 29.912 30.989 -1.077 RESID 7 (E): H 8.353 8.353 8.507 -0.154 RESID 8 (P): HA 4.344 4.344 4.594 -0.250 RESID 8 (P): CA 62.398 62.398 62.443 -0.045 RESID 8 (P): CB 31.400 31.400 32.303 -0.903 RESID 9 (K): N 122.328 122.328 120.766 1.562 RESID 9 (K): HA 4.873 4.873 4.972 -0.099 RESID 9 (K): CA 53.151 53.151 52.517 0.633 RESID 9 (K): CB 32.139 32.139 33.058 -0.919 RESID 9 (K): H 9.336 9.336 9.112 0.224 RESID 10 (P): HA 3.923 3.923 4.090 -0.167 RESID 10 (P): CA 64.534 64.534 64.730 -0.196 RESID 10 (P): CB 31.629 31.629 31.498 0.131 RESID 11 (G): N 112.758 112.758 115.128 -2.370 RESID 11 (G): CA 45.182 45.182 44.900 0.282 RESID 11 (G): H 9.359 9.359 9.001 0.358 RESID 12 (D): N 120.500 120.500 122.645 -2.145 RESID 12 (D): HA 4.870 4.870 4.821 0.049 RESID 12 (D): CA 55.211 55.211 55.386 -0.175 RESID 12 (D): CB 42.946 42.946 41.890 1.056 RESID 12 (D): H 8.277 8.277 8.207 0.070 RESID 13 (L): N 119.594 119.594 123.375 -3.781 RESID 13 (L): HA 4.977 4.977 4.958 0.019 RESID 13 (L): CA 53.989 53.989 54.535 -0.546 RESID 13 (L): CB 41.198 41.198 42.316 -1.117 RESID 13 (L): H 9.103 9.103 8.581 0.522 RESID 14 (I): N 121.352 121.352 124.970 -3.618 RESID 14 (I): HA 4.610 4.610 4.713 -0.103 RESID 14 (I): CA 58.178 58.178 58.644 -0.466 RESID 14 (I): CB 39.213 39.213 37.270 1.944 RESID 14 (I): H 9.221 9.221 9.307 -0.086 RESID 15 (E): N 129.555 129.555 128.496 1.059 RESID 15 (E): HA 3.218 3.218 4.732 -1.514 RESID 15 (E): CA 54.448 54.448 54.479 -0.031 RESID 15 (E): CB 31.783 31.783 32.316 -0.532 RESID 15 (E): H 8.625 8.625 9.224 -0.599 RESID 16 (I): N 125.258 125.258 125.789 -0.531 RESID 16 (I): HA 4.109 4.109 4.363 -0.254 RESID 16 (I): CA 60.500 60.500 59.691 0.808 RESID 16 (I): CB 40.401 40.401 40.083 0.318 RESID 16 (I): H 8.557 8.557 8.760 -0.203 RESID 17 (F): N 127.058 127.058 126.493 0.565 RESID 17 (F): HA 4.502 4.502 4.522 -0.020 RESID 17 (F): CA 58.939 58.939 56.358 2.581 RESID 17 (F): CB 37.496 37.496 36.504 0.992 RESID 17 (F): H 8.500 8.500 8.806 -0.306 RESID 18 (R): N 124.569 124.569 121.049 3.520 RESID 18 (R): HA 4.650 4.650 4.046 0.604 RESID 18 (R): CA 54.596 54.596 56.007 -1.411 RESID 18 (R): CB 30.206 30.206 30.730 -0.524 RESID 18 (R): H 7.686 7.686 7.442 0.244 RESID 19 (L): N 121.049 121.049 124.980 -3.931 RESID 19 (L): HA 4.424 4.424 4.115 0.309 RESID 19 (L): CA 56.123 56.123 56.259 -0.136 RESID 19 (L): CB 40.296 40.296 41.953 -1.657 RESID 19 (L): H 8.103 8.103 8.508 -0.405 RESID 20 (G): N 115.623 115.623 112.226 3.397 RESID 20 (G): CA 45.736 45.736 45.773 -0.036 RESID 20 (G): H 8.686 8.686 8.816 -0.130 RESID 21 (Y): N 115.905 115.905 120.766 -4.861 RESID 21 (Y): HA 4.760 4.760 4.695 0.065 RESID 21 (Y): CA 56.507 56.507 56.133 0.374 RESID 21 (Y): CB 38.631 38.631 41.767 -3.136 RESID 21 (Y): H 7.433 7.433 7.686 -0.253 RESID 22 (E): N 116.649 116.649 121.712 -5.063 RESID 22 (E): HA 5.160 5.160 4.252 0.908 RESID 22 (E): CA 56.255 56.255 56.202 0.053 RESID 22 (E): CB 32.167 32.167 30.338 1.829 RESID 22 (E): H 8.139 8.139 8.565 -0.426 RESID 23 (H): N 122.171 122.171 117.933 4.238 RESID 23 (H): HA 5.588 5.588 4.935 0.653 RESID 23 (H): CA 54.161 54.161 54.563 -0.402 RESID 23 (H): CB 34.370 34.370 33.278 1.092 RESID 23 (H): H 8.943 8.943 8.586 0.357 RESID 24 (W): N 124.412 124.412 119.001 5.411 RESID 24 (W): HA 5.697 5.697 5.764 -0.067 RESID 24 (W): CA 55.906 55.906 56.483 -0.577 RESID 24 (W): CB 33.156 33.156 34.849 -1.692 RESID 24 (W): H 6.764 6.764 8.831 -2.067 RESID 25 (A): N 121.149 121.149 121.742 -0.593 RESID 25 (A): HA 4.861 4.861 5.181 -0.320 RESID 25 (A): CA 50.352 50.352 50.995 -0.643 RESID 25 (A): CB 22.953 22.953 23.404 -0.451 RESID 25 (A): H 9.336 9.336 9.271 0.065 RESID 26 (L): N 122.472 122.472 123.678 -1.206 RESID 26 (L): HA 5.260 5.260 5.119 0.141 RESID 26 (L): CA 53.641 53.641 53.365 0.276 RESID 26 (L): CB 45.421 45.421 43.083 2.338 RESID 26 (L): H 8.835 8.835 9.053 -0.218 RESID 27 (Y): N 128.215 128.215 129.479 -1.264 RESID 27 (Y): HA 4.752 4.752 4.781 -0.029 RESID 27 (Y): CA 59.802 59.802 58.214 1.588 RESID 27 (Y): CB 38.670 38.670 39.903 -1.233 RESID 27 (Y): H 9.750 9.750 9.285 0.465 RESID 28 (I): N 119.796 119.796 122.212 -2.416 RESID 28 (I): HA 4.573 4.573 4.454 0.119 RESID 28 (I): CA 60.818 60.818 60.040 0.778 RESID 28 (I): CB 38.900 38.900 38.295 0.605 RESID 28 (I): H 8.196 8.196 8.216 -0.020 RESID 29 (G): CA 44.000 44.000 45.715 -1.715 RESID 29 (G): H 6.584 6.584 7.613 -1.029 RESID 30 (D): HA 4.422 4.422 4.628 -0.206 RESID 30 (D): CA 55.640 55.640 53.726 1.914 RESID 30 (D): CB 40.253 40.253 40.133 0.120 RESID 30 (D): H 6.837 6.837 7.674 -0.837 RESID 31 (G): N 124.953 124.953 106.333 18.620 RESID 31 (G): CA 45.538 45.538 45.536 0.002 RESID 31 (G): H 8.120 8.120 7.467 0.653 RESID 32 (Y): N 120.196 120.196 120.616 -0.420 RESID 32 (Y): HA 4.930 4.930 4.907 0.023 RESID 32 (Y): CA 58.788 58.788 58.488 0.300 RESID 32 (Y): CB 41.995 41.995 40.485 1.510 RESID 32 (Y): H 7.843 7.843 7.558 0.285 RESID 33 (V): N 109.892 109.892 113.761 -3.869 RESID 33 (V): HA 5.466 5.466 5.213 0.253 RESID 33 (V): CA 57.460 57.460 59.538 -2.078 RESID 33 (V): CB 35.157 35.157 35.561 -0.404 RESID 33 (V): H 9.242 9.242 9.344 -0.102 RESID 34 (I): N 119.424 119.424 122.599 -3.175 RESID 34 (I): HA 5.555 5.555 5.339 0.216 RESID 34 (I): CA 60.331 60.331 60.086 0.245 RESID 34 (I): CB 40.932 40.932 40.088 0.844 RESID 34 (I): H 9.084 9.084 9.056 0.028 RESID 35 (H): N 123.118 123.118 121.170 1.948 RESID 35 (H): HA 5.158 5.158 5.293 -0.135 RESID 35 (H): CA 54.218 54.218 54.415 -0.197 RESID 35 (H): CB 35.000 35.000 32.775 2.225 RESID 35 (H): H 9.110 9.110 9.144 -0.034 RESID 36 (L): N 123.704 123.704 122.091 1.613 RESID 36 (L): HA 4.084 4.084 4.628 -0.544 RESID 36 (L): CA 53.682 53.682 53.104 0.578 RESID 36 (L): CB 41.631 41.631 44.699 -3.068 RESID 36 (L): H 8.991 8.991 8.678 0.313 RESID 37 (A): N 129.765 129.765 129.333 0.432 RESID 37 (A): HA 4.327 4.327 4.564 -0.237 RESID 37 (A): CA 49.698 49.698 50.541 -0.842 RESID 37 (A): CB 19.428 19.428 18.227 1.201 RESID 37 (A): H 8.050 8.050 8.629 -0.579 RESID 38 (P): HA 4.004 4.004 4.530 -0.526 RESID 38 (P): CA 60.800 60.800 63.361 -2.561 RESID 38 (P): CB 30.528 30.528 30.758 -0.230 RESID 39 (P): HA 4.374 4.374 4.276 0.098 RESID 39 (P): CA 62.900 62.900 64.054 -1.154 RESID 39 (P): CB 32.000 32.000 31.632 0.368 RESID 40 (S): N 114.906 114.906 117.023 -2.117 RESID 40 (S): HA 4.326 4.326 4.307 0.019 RESID 40 (S): CA 58.700 58.700 57.640 1.060 RESID 40 (S): CB 64.004 64.004 64.817 -0.813 RESID 40 (S): H 8.184 8.184 8.009 0.175 RESID 41 (E): N 121.221 121.221 118.092 3.129 RESID 41 (E): HA 4.261 4.261 4.003 0.258 RESID 41 (E): CA 56.424 56.424 57.443 -1.019 RESID 41 (E): CB 30.514 30.514 29.323 1.191 RESID 41 (E): H 8.401 8.401 8.131 0.270 RESID 42 (Y): N 121.900 121.900 123.559 -1.659 RESID 42 (Y): HA 4.780 4.780 4.628 0.152 RESID 42 (Y): CA 55.700 55.700 56.291 -0.591 RESID 42 (Y): CB 38.400 38.400 39.198 -0.798 RESID 42 (Y): H 8.117 8.117 8.393 -0.276 RESID 43 (P): HA 4.403 4.403 4.465 -0.062 RESID 43 (P): CA 63.480 63.480 62.597 0.883 RESID 43 (P): CB 31.800 31.800 32.654 -0.854 RESID 44 (G): N 109.030 109.030 106.474 2.556 RESID 44 (G): CA 45.244 45.244 45.324 -0.080 RESID 44 (G): H 8.001 8.001 8.456 -0.455 RESID 45 (A): N 123.500 123.500 122.343 1.157 RESID 45 (A): HA 4.312 4.312 4.265 0.047 RESID 45 (A): CA 52.853 52.853 53.201 -0.348 RESID 45 (A): CB 19.322 19.322 18.778 0.544 RESID 45 (A): H 8.082 8.082 8.382 -0.300 RESID 46 (G): N 108.151 108.151 106.409 1.742 RESID 46 (G): CA 45.460 45.460 43.576 1.884 RESID 46 (G): H 8.408 8.408 7.613 0.795 RESID 48 (S): N 116.904 116.904 117.105 -0.201 RESID 48 (S): HA 4.700 4.700 4.496 0.204 RESID 48 (S): H 8.044 8.044 7.943 0.101 RESID 49 (S): HA 4.456 4.456 4.277 0.179 RESID 49 (S): CA 58.713 58.713 58.150 0.563 RESID 49 (S): CB 64.000 64.000 63.247 0.753 RESID 50 (V): N 120.352 120.352 123.224 -2.872 RESID 50 (V): HA 4.033 4.033 3.714 0.319 RESID 50 (V): CA 62.816 62.816 64.305 -1.489 RESID 50 (V): CB 32.416 32.416 31.609 0.807 RESID 50 (V): H 7.890 7.890 8.584 -0.694 RESID 51 (F): N 121.600 121.600 118.180 3.420 RESID 51 (F): HA 4.576 4.576 4.246 0.330 RESID 51 (F): CA 58.198 58.198 60.110 -1.912 RESID 51 (F): CB 39.470 39.470 38.288 1.182 RESID 51 (F): H 7.989 7.989 7.864 0.125 RESID 52 (S): N 116.521 116.521 113.637 2.884 RESID 52 (S): HA 4.429 4.429 4.436 -0.007 RESID 52 (S): C 174.445 174.445 174.158 0.287 RESID 52 (S): CA 58.365 58.365 60.194 -1.829 RESID 52 (S): CB 64.018 64.018 64.573 -0.555 RESID 52 (S): H 8.018 8.018 7.916 0.102 RESID 53 (V): N 120.571 120.571 115.448 5.123 RESID 53 (V): HA 4.103 4.103 4.272 -0.169 RESID 53 (V): CA 62.979 62.979 61.499 1.480 RESID 53 (V): CB 32.416 32.416 33.733 -1.317 RESID 53 (V): H 7.959 7.959 7.436 0.523 RESID 54 (L): N 123.703 123.703 124.566 -0.863 RESID 54 (L): HA 4.366 4.366 4.314 0.052 RESID 54 (L): CA 55.500 55.500 55.486 0.014 RESID 54 (L): CB 42.293 42.293 42.251 0.042 RESID 54 (L): H 8.095 8.095 8.371 -0.276 RESID 55 (S): N 115.309 115.309 112.506 2.803 RESID 55 (S): HA 4.399 4.399 4.571 -0.172 RESID 55 (S): CA 58.365 58.365 57.229 1.136 RESID 55 (S): CB 64.110 64.110 65.164 -1.054 RESID 55 (S): H 8.063 8.063 7.543 0.520 RESID 56 (N): HA 4.918 4.918 4.947 -0.029 RESID 56 (N): CA 53.151 53.151 52.785 0.366 RESID 56 (N): CB 39.339 39.339 40.949 -1.610 RESID 57 (S): N 115.102 115.102 114.523 0.579 RESID 57 (S): HA 4.694 4.694 4.620 0.074 RESID 57 (S): CA 58.307 58.307 57.750 0.557 RESID 57 (S): CB 64.838 64.838 65.995 -1.157 RESID 57 (S): H 8.065 8.065 8.457 -0.392 RESID 58 (A): N 125.610 125.610 124.819 0.791 RESID 58 (A): HA 4.494 4.494 4.447 0.047 RESID 58 (A): CA 51.281 51.281 51.445 -0.164 RESID 58 (A): CB 22.479 22.479 20.005 2.474 RESID 58 (A): H 8.548 8.548 8.698 -0.150 RESID 59 (E): N 120.190 120.190 120.541 -0.351 RESID 59 (E): HA 5.033 5.033 4.977 0.056 RESID 59 (E): CA 54.004 54.004 54.797 -0.793 RESID 59 (E): CB 34.292 34.292 33.655 0.637 RESID 59 (E): H 8.116 8.116 8.309 -0.193 RESID 60 (V): N 125.380 125.380 127.054 -1.674 RESID 60 (V): HA 4.338 4.338 4.174 0.164 RESID 60 (V): CA 62.784 62.784 63.014 -0.230 RESID 60 (V): CB 30.756 30.756 31.634 -0.878 RESID 60 (V): H 8.531 8.531 9.035 -0.504 RESID 61 (K): N 129.548 129.548 127.625 1.923 RESID 61 (K): HA 4.900 4.900 4.748 0.152 RESID 61 (K): CA 55.584 55.584 53.899 1.685 RESID 61 (K): CB 38.034 38.034 36.665 1.369 RESID 61 (K): H 9.068 9.068 8.890 0.178 RESID 62 (R): N 123.653 123.653 123.024 0.629 RESID 62 (R): HA 5.702 5.702 5.317 0.385 RESID 62 (R): CA 54.386 54.386 55.189 -0.803 RESID 62 (R): CB 31.958 31.958 32.297 -0.339 RESID 62 (R): H 8.749 8.749 8.650 0.099 RESID 63 (E): N 125.033 125.033 125.295 -0.262 RESID 63 (E): HA 4.998 4.998 4.956 0.042 RESID 63 (E): CA 54.878 54.878 54.749 0.129 RESID 63 (E): CB 36.983 36.983 34.614 2.369 RESID 63 (E): H 8.973 8.973 9.253 -0.280 RESID 64 (R): N 121.855 121.855 119.677 2.178 RESID 64 (R): HA 3.900 3.900 3.912 -0.012 RESID 64 (R): CA 56.900 56.900 56.699 0.202 RESID 64 (R): CB 29.546 29.546 30.369 -0.824 RESID 64 (R): H 9.273 9.273 8.697 0.576 RESID 65 (L): N 124.611 124.611 126.402 -1.791 RESID 65 (L): HA 3.570 3.570 3.893 -0.323 RESID 65 (L): CA 59.010 59.010 58.624 0.386 RESID 65 (L): CB 41.723 41.723 41.992 -0.269 RESID 65 (L): H 8.823 8.823 8.809 0.014 RESID 66 (E): N 115.188 115.188 118.999 -3.811 RESID 66 (E): HA 3.835 3.835 3.750 0.085 RESID 66 (E): CA 59.654 59.654 59.831 -0.177 RESID 66 (E): CB 29.160 29.160 28.654 0.506 RESID 66 (E): H 9.360 9.360 8.749 0.611 RESID 67 (D): N 118.590 118.590 118.443 0.147 RESID 67 (D): HA 4.460 4.460 4.386 0.074 RESID 67 (D): CA 56.567 56.567 56.941 -0.374 RESID 67 (D): CB 40.670 40.670 40.514 0.156 RESID 67 (D): H 6.806 6.806 8.159 -1.353 RESID 68 (V): N 119.985 119.985 119.140 0.845 RESID 68 (V): HA 3.616 3.616 3.700 -0.084 RESID 68 (V): CA 65.070 65.070 65.130 -0.060 RESID 68 (V): CB 32.167 32.167 31.832 0.335 RESID 68 (V): H 7.414 7.414 7.896 -0.482 RESID 69 (V): N 116.972 116.972 118.893 -1.921 RESID 69 (V): HA 3.502 3.502 3.942 -0.440 RESID 69 (V): CA 65.337 65.337 61.707 3.630 RESID 69 (V): CB 32.036 32.036 31.748 0.288 RESID 69 (V): H 8.261 8.261 8.345 -0.084 RESID 70 (G): N 107.311 107.311 107.530 -0.219 RESID 70 (G): CA 47.610 47.610 46.102 1.508 RESID 70 (G): H 7.395 7.395 7.501 -0.106 RESID 71 (G): N 110.582 110.582 113.605 -3.023 RESID 71 (G): CA 45.176 45.176 45.206 -0.030 RESID 71 (G): H 8.831 8.831 8.643 0.188 RESID 72 (C): N 118.742 118.742 118.246 0.496 RESID 72 (C): HA 4.498 4.498 4.709 -0.211 RESID 72 (C): CA 60.154 60.154 58.215 1.939 RESID 72 (C): CB 29.295 29.295 30.132 -0.837 RESID 72 (C): H 7.613 7.613 7.665 -0.052 RESID 73 (C): N 120.205 120.205 123.084 -2.879 RESID 73 (C): HA 4.531 4.531 4.844 -0.313 RESID 73 (C): CA 59.792 59.792 59.740 0.052 RESID 73 (C): CB 28.046 28.046 28.834 -0.788 RESID 73 (C): H 9.007 9.007 9.089 -0.082 RESID 74 (Y): N 119.008 119.008 117.381 1.627 RESID 74 (Y): HA 5.597 5.597 5.334 0.263 RESID 74 (Y): CA 55.590 55.590 56.532 -0.942 RESID 74 (Y): CB 41.876 41.876 41.169 0.707 RESID 74 (Y): H 8.141 8.141 8.229 -0.088 RESID 75 (R): N 115.457 115.457 117.107 -1.650 RESID 75 (R): HA 4.639 4.639 4.601 0.038 RESID 75 (R): CA 53.995 53.995 54.831 -0.836 RESID 75 (R): CB 33.235 33.235 33.824 -0.589 RESID 75 (R): H 9.008 9.008 8.831 0.177 RESID 76 (V): N 123.071 123.071 121.834 1.237 RESID 76 (V): HA 4.563 4.563 4.552 0.011 RESID 76 (V): CA 62.968 62.968 62.703 0.265 RESID 76 (V): CB 31.965 31.965 32.493 -0.528 RESID 76 (V): H 8.511 8.511 8.503 0.008 RESID 77 (N): N 126.125 126.125 125.996 0.129 RESID 77 (N): HA 4.855 4.855 4.950 -0.095 RESID 77 (N): CA 52.072 52.072 52.542 -0.470 RESID 77 (N): CB 38.640 38.640 38.859 -0.219 RESID 77 (N): H 8.824 8.824 8.893 -0.069 RESID 78 (N): N 124.269 124.269 120.887 3.382 RESID 78 (N): HA 5.346 5.346 4.771 0.575 RESID 78 (N): CA 52.124 52.124 52.392 -0.268 RESID 78 (N): CB 36.948 36.948 36.915 0.033 RESID 78 (N): H 8.685 8.685 8.759 -0.074 RESID 79 (S): N 117.959 117.959 115.705 2.254 RESID 79 (S): HA 4.112 4.112 4.446 -0.334 RESID 79 (S): CA 62.669 62.669 60.128 2.541 RESID 79 (S): CB 63.727 63.727 63.470 0.257 RESID 79 (S): H 8.109 8.109 8.096 0.013 RESID 80 (L): N 121.272 121.272 122.592 -1.320 RESID 80 (L): HA 4.470 4.470 4.097 0.373 RESID 80 (L): CA 55.542 55.542 56.434 -0.891 RESID 80 (L): CB 41.500 41.500 41.252 0.248 RESID 80 (L): H 7.947 7.947 8.062 -0.115 RESID 81 (D): N 121.692 121.692 120.433 1.259 RESID 81 (D): HA 5.090 5.090 4.561 0.529 RESID 81 (D): CA 56.604 56.604 56.630 -0.026 RESID 81 (D): CB 40.300 40.300 40.996 -0.696 RESID 81 (D): H 8.294 8.294 8.117 0.177 RESID 82 (H): HA 4.455 4.455 4.600 -0.145 RESID 82 (H): CA 57.900 57.900 57.370 0.530 RESID 82 (H): CB 29.766 29.766 30.387 -0.621 RESID 83 (E): N 118.940 118.940 118.103 0.837 RESID 83 (E): HA 4.153 4.153 4.084 0.069 RESID 83 (E): CA 56.870 56.870 57.169 -0.299 RESID 83 (E): CB 32.422 32.422 31.161 1.261 RESID 83 (E): H 7.476 7.476 7.634 -0.158 RESID 84 (Y): N 119.225 119.225 117.958 1.267 RESID 84 (Y): HA 4.766 4.766 4.759 0.007 RESID 84 (Y): CA 54.923 54.923 56.338 -1.415 RESID 84 (Y): CB 41.224 41.224 40.041 1.183 RESID 84 (Y): H 8.207 8.207 8.302 -0.095 RESID 85 (Q): N 119.667 119.667 122.011 -2.344 RESID 85 (Q): HA 4.798 4.798 4.468 0.330 RESID 85 (Q): CA 53.203 53.203 54.673 -1.470 RESID 85 (Q): CB 29.366 29.366 28.164 1.202 RESID 85 (Q): H 8.264 8.264 8.851 -0.587 RESID 86 (P): HA 4.422 4.422 4.311 0.111 RESID 86 (P): CA 62.611 62.611 63.934 -1.323 RESID 86 (P): CB 31.850 31.850 32.144 -0.294 RESID 87 (R): N 121.150 121.150 122.179 -1.029 RESID 87 (R): HA 4.405 4.405 4.747 -0.342 RESID 87 (R): CA 55.600 55.600 52.371 3.229 RESID 87 (R): CB 29.301 29.301 30.844 -1.543 RESID 87 (R): H 8.254 8.254 8.550 -0.296 RESID 88 (P): HA 4.447 4.447 4.655 -0.208 RESID 88 (P): CA 62.979 62.979 62.712 0.267 RESID 88 (P): CB 32.270 32.270 32.422 -0.152 RESID 89 (V): N 125.682 125.682 126.081 -0.399 RESID 89 (V): HA 3.501 3.501 3.625 -0.124 RESID 89 (V): CA 67.411 67.411 65.498 1.913 RESID 89 (V): CB 31.635 31.635 32.158 -0.523 RESID 89 (V): H 8.678 8.678 8.575 0.103 RESID 90 (E): N 117.092 117.092 119.373 -2.281 RESID 90 (E): HA 4.027 4.027 4.073 -0.046 RESID 90 (E): CA 60.015 60.015 59.274 0.741 RESID 90 (E): CB 28.633 28.633 28.836 -0.203 RESID 90 (E): H 9.318 9.318 8.855 0.463 RESID 91 (V): N 119.967 119.967 119.570 0.397 RESID 91 (V): HA 3.864 3.864 3.804 0.060 RESID 91 (V): CA 65.000 65.000 65.302 -0.302 RESID 91 (V): CB 31.901 31.901 31.241 0.660 RESID 91 (V): H 7.153 7.153 7.734 -0.582 RESID 92 (I): N 122.669 122.669 121.913 0.756 RESID 92 (I): HA 3.310 3.310 3.723 -0.413 RESID 92 (I): CA 66.711 66.711 65.537 1.174 RESID 92 (I): CB 38.563 38.563 37.883 0.680 RESID 92 (I): H 8.004 8.004 7.242 0.762 RESID 93 (I): N 115.049 115.049 120.444 -5.395 RESID 93 (I): HA 3.532 3.532 3.569 -0.037 RESID 93 (I): CA 65.085 65.085 65.852 -0.767 RESID 93 (I): CB 37.163 37.163 37.572 -0.409 RESID 93 (I): H 8.305 8.305 8.351 -0.046 RESID 94 (S): N 115.196 115.196 115.905 -0.709 RESID 94 (S): HA 4.101 4.101 4.095 0.006 RESID 94 (S): CA 62.300 62.300 62.635 -0.335 RESID 94 (S): H 7.927 7.927 8.423 -0.496 RESID 95 (S): N 117.891 117.891 117.924 -0.033 RESID 95 (S): HA 4.209 4.209 4.132 0.077 RESID 95 (S): CA 62.100 62.100 61.520 0.580 RESID 95 (S): CB 62.714 62.714 62.835 -0.121 RESID 95 (S): H 8.174 8.174 8.121 0.053 RESID 96 (A): N 123.830 123.830 124.136 -0.306 RESID 96 (A): HA 3.891 3.891 4.048 -0.157 RESID 96 (A): CA 55.276 55.276 55.424 -0.148 RESID 96 (A): CB 19.948 19.948 18.288 1.660 RESID 96 (A): H 8.110 8.110 8.248 -0.138 RESID 97 (K): N 115.893 115.893 118.724 -2.831 RESID 97 (K): HA 3.808 3.808 4.001 -0.193 RESID 97 (K): CA 60.349 60.349 59.155 1.194 RESID 97 (K): CB 32.698 32.698 32.443 0.255 RESID 97 (K): H 8.218 8.218 8.182 0.036 RESID 98 (E): N 117.006 117.006 118.236 -1.230 RESID 98 (E): HA 4.140 4.140 4.078 0.062 RESID 98 (E): CA 58.222 58.222 58.828 -0.606 RESID 98 (E): CB 29.776 29.776 29.893 -0.117 RESID 98 (E): H 7.474 7.474 8.272 -0.798 RESID 99 (M): N 114.572 114.572 117.444 -2.872 RESID 99 (M): HA 4.533 4.533 4.343 0.190 RESID 99 (M): CA 55.292 55.292 57.853 -2.561 RESID 99 (M): CB 33.777 33.777 34.044 -0.267 RESID 99 (M): H 7.378 7.378 7.994 -0.616 RESID 100 (V): N 119.104 119.104 118.800 0.304 RESID 100 (V): HA 3.266 3.266 3.508 -0.242 RESID 100 (V): CA 66.047 66.047 65.316 0.731 RESID 100 (V): CB 31.325 31.325 30.946 0.379 RESID 100 (V): H 7.056 7.056 8.012 -0.956 RESID 101 (G): N 116.779 116.779 114.831 1.948 RESID 101 (G): CA 44.651 44.651 44.692 -0.041 RESID 101 (G): H 8.979 8.979 8.756 0.223 RESID 102 (Q): N 119.990 119.990 120.306 -0.316 RESID 102 (Q): HA 4.197 4.197 4.432 -0.235 RESID 102 (Q): C 174.994 174.994 175.158 -0.164 RESID 102 (Q): CA 56.663 56.663 55.240 1.423 RESID 102 (Q): CB 28.936 28.936 30.450 -1.514 RESID 102 (Q): H 8.103 8.103 8.273 -0.170 RESID 103 (K): N 120.261 120.261 120.835 -0.574 RESID 103 (K): HA 5.266 5.266 5.175 0.091 RESID 103 (K): CA 54.642 54.642 55.070 -0.428 RESID 103 (K): CB 34.196 34.196 35.579 -1.383 RESID 103 (K): H 8.310 8.310 8.365 -0.055 RESID 104 (M): N 119.868 119.868 119.445 0.423 RESID 104 (M): HA 4.692 4.692 4.843 -0.151 RESID 104 (M): CA 54.276 54.276 54.578 -0.302 RESID 104 (M): CB 36.831 36.831 37.258 -0.427 RESID 104 (M): H 8.556 8.556 8.831 -0.275 RESID 105 (K): N 120.932 120.932 119.102 1.830 RESID 105 (K): HA 4.366 4.366 4.670 -0.304 RESID 105 (K): CA 57.100 57.100 54.635 2.466 RESID 105 (K): CB 32.890 32.890 33.542 -0.652 RESID 105 (K): H 8.257 8.257 8.302 -0.045 RESID 106 (Y): N 122.600 122.600 119.384 3.216 RESID 106 (Y): HA 4.418 4.418 4.679 -0.261 RESID 106 (Y): CA 56.726 56.726 58.121 -1.395 RESID 106 (Y): CB 38.561 38.561 40.309 -1.748 RESID 106 (Y): H 8.378 8.378 8.342 0.036 RESID 107 (S): N 116.904 116.904 114.730 2.174 RESID 107 (S): CA 56.717 56.717 58.477 -1.760 RESID 107 (S): CB 63.983 63.983 61.657 2.326 RESID 107 (S): H 8.044 8.044 8.009 0.035 RESID 109 (V): HA 4.013 4.013 3.545 0.468 RESID 109 (V): CA 64.307 64.307 64.329 -0.022 RESID 109 (V): CB 32.000 32.000 30.715 1.285 RESID 111 (R): HA 4.372 4.372 4.172 0.200 RESID 111 (R): CA 57.100 57.100 56.880 0.219 RESID 111 (R): CB 28.110 28.110 30.413 -2.303 RESID 113 (C): HA 4.488 4.488 4.362 0.126 RESID 113 (C): CA 61.609 61.609 63.322 -1.713 RESID 113 (C): CB 26.800 26.800 27.705 -0.905 RESID 114 (E): N 125.287 125.287 121.564 3.723 RESID 114 (E): HA 3.439 3.439 3.495 -0.056 RESID 114 (E): CA 58.669 58.669 59.497 -0.828 RESID 114 (E): CB 30.058 30.058 28.600 1.458 RESID 114 (E): H 7.720 7.720 8.225 -0.505 RESID 115 (H): N 119.008 119.008 119.576 -0.568 RESID 115 (H): HA 4.397 4.397 4.223 0.174 RESID 115 (H): CA 58.460 58.460 58.280 0.180 RESID 115 (H): CB 30.061 30.061 30.289 -0.228 RESID 115 (H): H 8.051 8.051 8.472 -0.421 RESID 116 (F): N 117.059 117.059 121.612 -4.553 RESID 116 (F): HA 4.348 4.348 3.993 0.355 RESID 116 (F): CA 61.077 61.077 61.221 -0.144 RESID 116 (F): CB 39.598 39.598 38.990 0.608 RESID 116 (F): H 8.168 8.168 8.511 -0.343 RESID 117 (V): N 107.857 107.857 115.347 -7.490 RESID 117 (V): HA 3.865 3.865 3.330 0.535 RESID 117 (V): CA 64.591 64.591 65.541 -0.950 RESID 117 (V): CB 30.573 30.573 30.608 -0.035 RESID 117 (V): H 7.080 7.080 8.529 -1.449 RESID 118 (T): N 117.382 117.382 117.599 -0.217 RESID 118 (T): HA 4.046 4.046 3.979 0.067 RESID 118 (T): CA 66.745 66.745 67.904 -1.159 RESID 118 (T): CB 68.185 68.185 68.686 -0.501 RESID 118 (T): H 8.465 8.465 8.336 0.129 RESID 119 (Q): N 121.900 121.900 121.966 -0.066 RESID 119 (Q): HA 3.885 3.885 4.168 -0.283 RESID 119 (Q): CA 59.002 59.002 58.825 0.177 RESID 119 (Q): CB 27.611 27.611 28.028 -0.417 RESID 119 (Q): H 8.074 8.074 8.207 -0.133 RESID 120 (L): N 117.899 117.899 120.242 -2.343 RESID 120 (L): HA 3.835 3.835 3.972 -0.137 RESID 120 (L): CA 57.427 57.427 57.575 -0.148 RESID 120 (L): CB 42.234 42.234 41.324 0.910 RESID 120 (L): H 6.829 6.829 7.638 -0.809 RESID 121 (R): N 117.250 117.250 117.631 -0.381 RESID 121 (R): HA 3.920 3.920 4.086 -0.166 RESID 121 (R): CA 59.043 59.043 58.637 0.406 RESID 121 (R): CB 30.256 30.256 30.870 -0.614 RESID 121 (R): H 7.677 7.677 7.623 0.054 RESID 122 (Y): N 111.508 111.508 120.812 -9.304 RESID 122 (Y): HA 4.640 4.640 3.884 0.756 RESID 122 (Y): CA 58.522 58.522 59.824 -1.302 RESID 122 (Y): CB 39.674 39.674 38.046 1.628 RESID 122 (Y): H 8.114 8.114 8.892 -0.778 RESID 123 (G): N 109.399 109.399 104.094 5.305 RESID 123 (G): CA 45.341 45.341 44.026 1.315 RESID 123 (G): H 8.032 8.032 7.750 0.282 RESID 124 (K): N 117.936 117.936 120.589 -2.653 RESID 124 (K): HA 4.352 4.352 3.997 0.355 RESID 124 (K): CA 55.200 55.200 58.331 -3.131 RESID 124 (K): CB 33.998 33.998 32.348 1.650 RESID 124 (K): H 7.402 7.402 7.350 0.052 N HA C CA CB H RESID 4 (P): ----- -0.126 ----- -0.356 -0.357 ----- RESID 5 (H): ----- -0.117 ----- 1.869 0.542 -0.230 RESID 6 (Q): ----- 0.024 ----- -0.987 0.706 ----- RESID 7 (E): 0.250 -0.123 ----- 0.817 -1.077 -0.154 RESID 8 (P): ----- -0.250 ----- -0.045 -0.903 ----- RESID 9 (K): 1.562 -0.099 ----- 0.633 -0.919 0.224 RESID 10 (P): ----- -0.167 ----- -0.196 0.131 ----- RESID 11 (G): -2.370 ----- ----- 0.282 ----- 0.358 RESID 12 (D): -2.145 0.049 ----- -0.175 1.056 0.070 RESID 13 (L): -3.781 0.019 ----- -0.546 -1.117 0.522 RESID 14 (I): -3.618 -0.103 ----- -0.466 1.944 -0.086 RESID 15 (E): 1.059 -1.514 ----- -0.031 -0.532 -0.599 RESID 16 (I): -0.531 -0.254 ----- 0.808 0.318 -0.203 RESID 17 (F): 0.565 -0.020 ----- 2.581 0.992 -0.306 RESID 18 (R): 3.520 0.604 ----- -1.411 -0.524 0.244 RESID 19 (L): -3.931 0.309 ----- -0.136 -1.657 -0.405 RESID 20 (G): 3.397 ----- ----- -0.036 ----- -0.130 RESID 21 (Y): -4.861 0.065 ----- 0.374 -3.136 -0.253 RESID 22 (E): -5.063 0.908 ----- 0.053 1.829 -0.426 RESID 23 (H): 4.238 0.653 ----- -0.402 1.092 0.357 RESID 24 (W): 5.411 -0.067 ----- -0.577 -1.692 -2.067 RESID 25 (A): -0.593 -0.320 ----- -0.643 -0.451 0.065 RESID 26 (L): -1.206 0.141 ----- 0.276 2.338 -0.218 RESID 27 (Y): -1.264 -0.029 ----- 1.588 -1.233 0.465 RESID 28 (I): -2.416 0.119 ----- 0.778 0.605 -0.020 RESID 29 (G): ----- ----- ----- -1.715 ----- -1.029 RESID 30 (D): ----- -0.206 ----- 1.914 0.120 -0.837 RESID 31 (G): 18.620 ----- ----- 0.002 ----- 0.653 RESID 32 (Y): -0.420 0.023 ----- 0.300 1.510 0.285 RESID 33 (V): -3.869 0.253 ----- -2.078 -0.404 -0.102 RESID 34 (I): -3.175 0.216 ----- 0.245 0.844 0.028 RESID 35 (H): 1.948 -0.135 ----- -0.197 2.225 -0.034 RESID 36 (L): 1.613 -0.544 ----- 0.578 -3.068 0.313 RESID 37 (A): 0.432 -0.237 ----- -0.842 1.201 -0.579 RESID 38 (P): ----- -0.526 ----- -2.561 -0.230 ----- RESID 39 (P): ----- 0.098 ----- -1.154 0.368 ----- RESID 40 (S): -2.117 0.019 ----- 1.060 -0.813 0.175 RESID 41 (E): 3.129 0.258 ----- -1.019 1.191 0.270 RESID 42 (Y): -1.659 0.152 ----- -0.591 -0.798 -0.276 RESID 43 (P): ----- -0.062 ----- 0.883 -0.854 ----- RESID 44 (G): 2.556 ----- ----- -0.080 ----- -0.455 RESID 45 (A): 1.157 0.047 ----- -0.348 0.544 -0.300 RESID 46 (G): 1.742 ----- ----- 1.884 ----- 0.795 RESID 48 (S): -0.201 0.204 ----- ----- ----- 0.101 RESID 49 (S): ----- 0.179 ----- 0.563 0.753 ----- RESID 50 (V): -2.872 0.319 ----- -1.489 0.807 -0.694 RESID 51 (F): 3.420 0.330 ----- -1.912 1.182 0.125 RESID 52 (S): 2.884 -0.007 0.287 -1.829 -0.555 0.102 RESID 53 (V): 5.123 -0.169 ----- 1.480 -1.317 0.523 RESID 54 (L): -0.863 0.052 ----- 0.014 0.042 -0.276 RESID 55 (S): 2.803 -0.172 ----- 1.136 -1.054 0.520 RESID 56 (N): ----- -0.029 ----- 0.366 -1.610 ----- RESID 57 (S): 0.579 0.074 ----- 0.557 -1.157 -0.392 RESID 58 (A): 0.791 0.047 ----- -0.164 2.474 -0.150 RESID 59 (E): -0.351 0.056 ----- -0.793 0.637 -0.193 RESID 60 (V): -1.674 0.164 ----- -0.230 -0.878 -0.504 RESID 61 (K): 1.923 0.152 ----- 1.685 1.369 0.178 RESID 62 (R): 0.629 0.385 ----- -0.803 -0.339 0.099 RESID 63 (E): -0.262 0.042 ----- 0.129 2.369 -0.280 RESID 64 (R): 2.178 -0.012 ----- 0.202 -0.824 0.576 RESID 65 (L): -1.791 -0.323 ----- 0.386 -0.269 0.014 RESID 66 (E): -3.811 0.085 ----- -0.177 0.506 0.611 RESID 67 (D): 0.147 0.074 ----- -0.374 0.156 -1.353 RESID 68 (V): 0.845 -0.084 ----- -0.060 0.335 -0.482 RESID 69 (V): -1.921 -0.440 ----- 3.630 0.288 -0.084 RESID 70 (G): -0.219 ----- ----- 1.508 ----- -0.106 RESID 71 (G): -3.023 ----- ----- -0.030 ----- 0.188 RESID 72 (C): 0.496 -0.211 ----- 1.939 -0.837 -0.052 RESID 73 (C): -2.879 -0.313 ----- 0.052 -0.788 -0.082 RESID 74 (Y): 1.627 0.263 ----- -0.942 0.707 -0.088 RESID 75 (R): -1.650 0.038 ----- -0.836 -0.589 0.177 RESID 76 (V): 1.237 0.011 ----- 0.265 -0.528 0.008 RESID 77 (N): 0.129 -0.095 ----- -0.470 -0.219 -0.069 RESID 78 (N): 3.382 0.575 ----- -0.268 0.033 -0.074 RESID 79 (S): 2.254 -0.334 ----- 2.541 0.257 0.013 RESID 80 (L): -1.320 0.373 ----- -0.891 0.248 -0.115 RESID 81 (D): 1.259 0.529 ----- -0.026 -0.696 0.177 RESID 82 (H): ----- -0.145 ----- 0.530 -0.621 ----- RESID 83 (E): 0.837 0.069 ----- -0.299 1.261 -0.158 RESID 84 (Y): 1.267 0.007 ----- -1.415 1.183 -0.095 RESID 85 (Q): -2.344 0.330 ----- -1.470 1.202 -0.587 RESID 86 (P): ----- 0.111 ----- -1.323 -0.294 ----- RESID 87 (R): -1.029 -0.342 ----- 3.229 -1.543 -0.296 RESID 88 (P): ----- -0.208 ----- 0.267 -0.152 ----- RESID 89 (V): -0.399 -0.124 ----- 1.913 -0.523 0.103 RESID 90 (E): -2.281 -0.046 ----- 0.741 -0.203 0.463 RESID 91 (V): 0.397 0.060 ----- -0.302 0.660 -0.582 RESID 92 (I): 0.756 -0.413 ----- 1.174 0.680 0.762 RESID 93 (I): -5.395 -0.037 ----- -0.767 -0.409 -0.046 RESID 94 (S): -0.709 0.006 ----- -0.335 ----- -0.496 RESID 95 (S): -0.033 0.077 ----- 0.580 -0.121 0.053 RESID 96 (A): -0.306 -0.157 ----- -0.148 1.660 -0.138 RESID 97 (K): -2.831 -0.193 ----- 1.194 0.255 0.036 RESID 98 (E): -1.230 0.062 ----- -0.606 -0.117 -0.798 RESID 99 (M): -2.872 0.190 ----- -2.561 -0.267 -0.616 RESID 100 (V): 0.304 -0.242 ----- 0.731 0.379 -0.956 RESID 101 (G): 1.948 ----- ----- -0.041 ----- 0.223 RESID 102 (Q): -0.316 -0.235 -0.164 1.423 -1.514 -0.170 RESID 103 (K): -0.574 0.091 ----- -0.428 -1.383 -0.055 RESID 104 (M): 0.423 -0.151 ----- -0.302 -0.427 -0.275 RESID 105 (K): 1.830 -0.304 ----- 2.466 -0.652 -0.045 RESID 106 (Y): 3.216 -0.261 ----- -1.395 -1.748 0.036 RESID 107 (S): 2.174 ----- ----- -1.760 2.326 0.035 RESID 109 (V): ----- 0.468 ----- -0.022 1.285 ----- RESID 111 (R): ----- 0.200 ----- 0.219 -2.303 ----- RESID 113 (C): ----- 0.126 ----- -1.713 -0.905 ----- RESID 114 (E): 3.723 -0.056 ----- -0.828 1.458 -0.505 RESID 115 (H): -0.568 0.174 ----- 0.180 -0.228 -0.421 RESID 116 (F): -4.553 0.355 ----- -0.144 0.608 -0.343 RESID 117 (V): -7.490 0.535 ----- -0.950 -0.035 -1.449 RESID 118 (T): -0.217 0.067 ----- -1.159 -0.501 0.129 RESID 119 (Q): -0.066 -0.283 ----- 0.177 -0.417 -0.133 RESID 120 (L): -2.343 -0.137 ----- -0.148 0.910 -0.809 RESID 121 (R): -0.381 -0.166 ----- 0.406 -0.614 0.054 RESID 122 (Y): -9.304 0.756 ----- -1.302 1.628 -0.778 RESID 123 (G): 5.305 ----- ----- 1.315 ----- 0.282 RESID 124 (K): -2.653 0.355 ----- -3.131 1.650 0.052 DATA CS_STAT_INFO N RMS: 3.239 ppm Count: 100 Average Difference: 0.117 +/- 3.253 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 125 Average Difference: -0.055 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.234 ppm Count: 2 Average Difference: -0.062 +/- 0.319 ppm DATA CS_STAT_INFO CA RMS: 1.180 ppm Count: 117 Average Difference: -0.013 +/- 1.185 ppm DATA CS_STAT_INFO CB RMS: 1.121 ppm Count: 106 Average Difference: -0.025 +/- 1.126 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 103 Average Difference: 0.133 +/- 0.457 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (S): N 113.812 113.812 116.648 -2.836 RESID 3 (S): HA 4.697 4.697 4.538 0.159 RESID 3 (S): CA 58.996 58.996 56.939 2.057 RESID 3 (S): CB 63.800 63.800 63.222 0.578 RESID 3 (S): H 7.587 7.587 8.274 -0.687 RESID 4 (P): HA 4.413 4.413 4.345 0.068 RESID 4 (P): CA 63.354 63.354 62.346 1.008 RESID 4 (P): CB 31.900 31.900 32.346 -0.446 RESID 5 (H): HA 4.557 4.557 4.504 0.053 RESID 5 (H): CA 56.230 56.230 56.836 -0.606 RESID 5 (H): CB 30.500 30.500 30.387 0.113 RESID 5 (H): H 6.984 6.984 8.173 -1.189 RESID 6 (Q): HA 4.288 4.288 4.557 -0.269 RESID 6 (Q): CA 55.174 55.174 55.437 -0.263 RESID 6 (Q): CB 30.042 30.042 30.679 -0.637 RESID 7 (E): N 124.477 124.477 123.915 0.562 RESID 7 (E): HA 4.489 4.489 4.595 -0.106 RESID 7 (E): CA 54.111 54.111 53.763 0.348 RESID 7 (E): CB 29.912 29.912 31.371 -1.459 RESID 7 (E): H 8.353 8.353 8.395 -0.042 RESID 8 (P): HA 4.344 4.344 4.664 -0.320 RESID 8 (P): CA 62.398 62.398 62.112 0.286 RESID 8 (P): CB 31.400 31.400 32.792 -1.393 RESID 9 (K): N 122.328 122.328 118.606 3.722 RESID 9 (K): HA 4.873 4.873 4.948 -0.075 RESID 9 (K): CA 53.151 53.151 53.001 0.150 RESID 9 (K): CB 32.139 32.139 33.811 -1.672 RESID 9 (K): H 9.336 9.336 8.899 0.437 RESID 10 (P): HA 3.923 3.923 4.235 -0.312 RESID 10 (P): CA 64.534 64.534 64.730 -0.196 RESID 10 (P): CB 31.629 31.629 31.489 0.140 RESID 11 (G): N 112.758 112.758 114.493 -1.735 RESID 11 (G): CA 45.182 45.182 44.949 0.233 RESID 11 (G): H 9.359 9.359 9.109 0.250 RESID 12 (D): N 120.500 120.500 121.346 -0.846 RESID 12 (D): HA 4.870 4.870 4.927 -0.057 RESID 12 (D): CA 55.211 55.211 54.656 0.555 RESID 12 (D): CB 42.946 42.946 41.470 1.476 RESID 12 (D): H 8.277 8.277 8.008 0.269 RESID 13 (L): N 119.594 119.594 122.572 -2.978 RESID 13 (L): HA 4.977 4.977 5.004 -0.027 RESID 13 (L): CA 53.989 53.989 53.966 0.023 RESID 13 (L): CB 41.198 41.198 41.519 -0.321 RESID 13 (L): H 9.103 9.103 9.154 -0.051 RESID 14 (I): N 121.352 121.352 124.525 -3.173 RESID 14 (I): HA 4.610 4.610 4.699 -0.089 RESID 14 (I): CA 58.178 58.178 59.022 -0.844 RESID 14 (I): CB 39.213 39.213 37.897 1.316 RESID 14 (I): H 9.221 9.221 9.357 -0.136 RESID 15 (E): N 129.555 129.555 127.878 1.677 RESID 15 (E): HA 3.218 3.218 4.495 -1.277 RESID 15 (E): CA 54.448 54.448 54.324 0.124 RESID 15 (E): CB 31.783 31.783 32.797 -1.014 RESID 15 (E): H 8.625 8.625 9.205 -0.580 RESID 16 (I): N 125.258 125.258 124.503 0.755 RESID 16 (I): HA 4.109 4.109 4.563 -0.454 RESID 16 (I): CA 60.500 60.500 59.688 0.812 RESID 16 (I): CB 40.401 40.401 41.282 -0.881 RESID 16 (I): H 8.557 8.557 8.512 0.045 RESID 17 (F): N 127.058 127.058 126.370 0.688 RESID 17 (F): HA 4.502 4.502 4.925 -0.423 RESID 17 (F): CA 58.939 58.939 56.497 2.442 RESID 17 (F): CB 37.496 37.496 39.485 -1.989 RESID 17 (F): H 8.500 8.500 9.122 -0.622 RESID 18 (R): N 124.569 124.569 123.629 0.940 RESID 18 (R): HA 4.650 4.650 4.811 -0.161 RESID 18 (R): CA 54.596 54.596 53.773 0.823 RESID 18 (R): CB 30.206 30.206 34.047 -3.841 RESID 18 (R): H 7.686 7.686 8.814 -1.128 RESID 19 (L): N 121.049 121.049 124.765 -3.716 RESID 19 (L): HA 4.424 4.424 4.218 0.206 RESID 19 (L): CA 56.123 56.123 56.455 -0.332 RESID 19 (L): CB 40.296 40.296 41.859 -1.563 RESID 19 (L): H 8.103 8.103 8.928 -0.825 RESID 20 (G): N 115.623 115.623 114.406 1.217 RESID 20 (G): CA 45.736 45.736 45.094 0.642 RESID 20 (G): H 8.686 8.686 8.979 -0.293 RESID 21 (Y): N 115.905 115.905 119.952 -4.047 RESID 21 (Y): HA 4.760 4.760 4.777 -0.017 RESID 21 (Y): CA 56.507 56.507 57.624 -1.117 RESID 21 (Y): CB 38.631 38.631 41.355 -2.724 RESID 21 (Y): H 7.433 7.433 7.986 -0.553 RESID 22 (E): N 116.649 116.649 126.349 -9.700 RESID 22 (E): HA 5.160 5.160 4.593 0.567 RESID 22 (E): CA 56.255 56.255 54.672 1.583 RESID 22 (E): CB 32.167 32.167 31.288 0.879 RESID 22 (E): H 8.139 8.139 8.200 -0.061 RESID 23 (H): N 122.171 122.171 120.267 1.904 RESID 23 (H): HA 5.588 5.588 4.662 0.926 RESID 23 (H): CA 54.161 54.161 54.201 -0.040 RESID 23 (H): CB 34.370 34.370 33.662 0.708 RESID 23 (H): H 8.943 8.943 8.303 0.640 RESID 24 (W): N 124.412 124.412 120.787 3.625 RESID 24 (W): HA 5.697 5.697 5.412 0.285 RESID 24 (W): CA 55.906 55.906 56.194 -0.288 RESID 24 (W): CB 33.156 33.156 34.963 -1.807 RESID 24 (W): H 6.764 6.764 7.950 -1.186 RESID 25 (A): N 121.149 121.149 120.813 0.336 RESID 25 (A): HA 4.861 4.861 5.007 -0.146 RESID 25 (A): CA 50.352 50.352 50.761 -0.409 RESID 25 (A): CB 22.953 22.953 23.215 -0.262 RESID 25 (A): H 9.336 9.336 8.977 0.359 RESID 26 (L): N 122.472 122.472 123.070 -0.598 RESID 26 (L): HA 5.260 5.260 5.195 0.065 RESID 26 (L): CA 53.641 53.641 53.053 0.588 RESID 26 (L): CB 45.421 45.421 43.313 2.108 RESID 26 (L): H 8.835 8.835 8.908 -0.073 RESID 27 (Y): N 128.215 128.215 128.988 -0.773 RESID 27 (Y): HA 4.752 4.752 4.702 0.050 RESID 27 (Y): CA 59.802 59.802 58.450 1.352 RESID 27 (Y): CB 38.670 38.670 40.023 -1.353 RESID 27 (Y): H 9.750 9.750 9.254 0.496 RESID 28 (I): N 119.796 119.796 120.349 -0.553 RESID 28 (I): HA 4.573 4.573 4.602 -0.029 RESID 28 (I): CA 60.818 60.818 60.412 0.406 RESID 28 (I): CB 38.900 38.900 39.113 -0.213 RESID 28 (I): H 8.196 8.196 8.090 0.106 RESID 29 (G): CA 44.000 44.000 44.272 -0.272 RESID 29 (G): H 6.584 6.584 6.547 0.037 RESID 30 (D): HA 4.422 4.422 4.321 0.101 RESID 30 (D): CA 55.640 55.640 55.189 0.451 RESID 30 (D): CB 40.253 40.253 40.514 -0.261 RESID 30 (D): H 6.837 6.837 8.871 -2.034 RESID 31 (G): N 124.953 124.953 102.353 22.600 RESID 31 (G): CA 45.538 45.538 45.312 0.226 RESID 31 (G): H 8.120 8.120 8.047 0.073 RESID 32 (Y): N 120.196 120.196 120.433 -0.237 RESID 32 (Y): HA 4.930 4.930 4.998 -0.068 RESID 32 (Y): CA 58.788 58.788 58.394 0.394 RESID 32 (Y): CB 41.995 41.995 40.367 1.628 RESID 32 (Y): H 7.843 7.843 7.686 0.157 RESID 33 (V): N 109.892 109.892 114.617 -4.725 RESID 33 (V): HA 5.466 5.466 5.107 0.359 RESID 33 (V): CA 57.460 57.460 59.702 -2.242 RESID 33 (V): CB 35.157 35.157 35.870 -0.713 RESID 33 (V): H 9.242 9.242 9.301 -0.059 RESID 34 (I): N 119.424 119.424 121.581 -2.157 RESID 34 (I): HA 5.555 5.555 5.324 0.231 RESID 34 (I): CA 60.331 60.331 60.082 0.249 RESID 34 (I): CB 40.932 40.932 40.598 0.334 RESID 34 (I): H 9.084 9.084 8.955 0.129 RESID 35 (H): N 123.118 123.118 122.768 0.350 RESID 35 (H): HA 5.158 5.158 5.286 -0.128 RESID 35 (H): CA 54.218 54.218 54.264 -0.046 RESID 35 (H): CB 35.000 35.000 33.518 1.482 RESID 35 (H): H 9.110 9.110 9.415 -0.305 RESID 36 (L): N 123.704 123.704 122.104 1.600 RESID 36 (L): HA 4.084 4.084 4.100 -0.016 RESID 36 (L): CA 53.682 53.682 54.200 -0.518 RESID 36 (L): CB 41.631 41.631 42.431 -0.799 RESID 36 (L): H 8.991 8.991 8.688 0.303 RESID 37 (A): N 129.765 129.765 130.869 -1.104 RESID 37 (A): HA 4.327 4.327 4.153 0.174 RESID 37 (A): CA 49.698 49.698 49.572 0.126 RESID 37 (A): CB 19.428 19.428 18.641 0.787 RESID 37 (A): H 8.050 8.050 8.539 -0.489 RESID 38 (P): HA 4.004 4.004 4.768 -0.764 RESID 38 (P): CA 60.800 60.800 61.051 -0.251 RESID 38 (P): CB 30.528 30.528 32.016 -1.488 RESID 39 (P): HA 4.374 4.374 4.419 -0.045 RESID 39 (P): CA 62.900 62.900 62.571 0.329 RESID 39 (P): CB 32.000 32.000 32.246 -0.246 RESID 40 (S): N 114.906 114.906 117.352 -2.446 RESID 40 (S): HA 4.326 4.326 4.213 0.113 RESID 40 (S): CA 58.700 58.700 58.663 0.037 RESID 40 (S): CB 64.004 64.004 63.637 0.367 RESID 40 (S): H 8.184 8.184 8.418 -0.234 RESID 41 (E): N 121.221 121.221 119.733 1.488 RESID 41 (E): HA 4.261 4.261 4.127 0.134 RESID 41 (E): CA 56.424 56.424 55.330 1.094 RESID 41 (E): CB 30.514 30.514 31.854 -1.340 RESID 41 (E): H 8.401 8.401 7.438 0.963 RESID 42 (Y): N 121.900 121.900 119.823 2.077 RESID 42 (Y): HA 4.780 4.780 4.524 0.256 RESID 42 (Y): CA 55.700 55.700 56.249 -0.549 RESID 42 (Y): CB 38.400 38.400 37.323 1.077 RESID 42 (Y): H 8.117 8.117 8.134 -0.017 RESID 43 (P): HA 4.403 4.403 4.254 0.149 RESID 43 (P): CA 63.480 63.480 63.516 -0.036 RESID 43 (P): CB 31.800 31.800 32.420 -0.620 RESID 44 (G): N 109.030 109.030 104.968 4.062 RESID 44 (G): CA 45.244 45.244 44.239 1.004 RESID 44 (G): H 8.001 8.001 7.043 0.958 RESID 45 (A): N 123.500 123.500 120.180 3.320 RESID 45 (A): HA 4.312 4.312 4.785 -0.473 RESID 45 (A): CA 52.853 52.853 52.183 0.670 RESID 45 (A): CB 19.322 19.322 19.621 -0.299 RESID 45 (A): H 8.082 8.082 8.296 -0.214 RESID 46 (G): N 108.151 108.151 108.114 0.037 RESID 46 (G): CA 45.460 45.460 43.997 1.463 RESID 46 (G): H 8.408 8.408 7.914 0.494 RESID 48 (S): N 116.904 116.904 119.802 -2.898 RESID 48 (S): HA 4.700 4.700 4.374 0.326 RESID 48 (S): H 8.044 8.044 8.379 -0.335 RESID 49 (S): HA 4.456 4.456 2.715 1.741 RESID 49 (S): CA 58.713 58.713 57.844 0.869 RESID 49 (S): CB 64.000 64.000 62.043 1.957 RESID 50 (V): N 120.352 120.352 117.164 3.188 RESID 50 (V): HA 4.033 4.033 3.949 0.084 RESID 50 (V): CA 62.816 62.816 61.961 0.855 RESID 50 (V): CB 32.416 32.416 30.670 1.746 RESID 50 (V): H 7.890 7.890 7.558 0.332 RESID 51 (F): N 121.600 121.600 120.898 0.702 RESID 51 (F): HA 4.576 4.576 4.164 0.412 RESID 51 (F): CA 58.198 58.198 60.582 -2.384 RESID 51 (F): CB 39.470 39.470 38.001 1.469 RESID 51 (F): H 7.989 7.989 6.704 1.285 RESID 52 (S): N 116.521 116.521 113.301 3.220 RESID 52 (S): HA 4.429 4.429 4.367 0.062 RESID 52 (S): C 174.445 174.445 175.350 -0.905 RESID 52 (S): CA 58.365 58.365 60.400 -2.035 RESID 52 (S): CB 64.018 64.018 63.553 0.465 RESID 52 (S): H 8.018 8.018 8.637 -0.619 RESID 53 (V): N 120.571 120.571 114.038 6.533 RESID 53 (V): HA 4.103 4.103 4.449 -0.346 RESID 53 (V): CA 62.979 62.979 61.593 1.386 RESID 53 (V): CB 32.416 32.416 31.858 0.558 RESID 53 (V): H 7.959 7.959 7.745 0.214 RESID 54 (L): N 123.703 123.703 121.526 2.177 RESID 54 (L): HA 4.366 4.366 4.932 -0.566 RESID 54 (L): CA 55.500 55.500 53.535 1.965 RESID 54 (L): CB 42.293 42.293 43.955 -1.662 RESID 54 (L): H 8.095 8.095 7.849 0.246 RESID 55 (S): N 115.309 115.309 115.248 0.061 RESID 55 (S): HA 4.399 4.399 4.353 0.046 RESID 55 (S): CA 58.365 58.365 59.155 -0.790 RESID 55 (S): CB 64.110 64.110 61.707 2.403 RESID 55 (S): H 8.063 8.063 8.466 -0.403 RESID 56 (N): HA 4.918 4.918 4.855 0.063 RESID 56 (N): CA 53.151 53.151 53.030 0.121 RESID 56 (N): CB 39.339 39.339 40.116 -0.777 RESID 57 (S): N 115.102 115.102 116.228 -1.126 RESID 57 (S): HA 4.694 4.694 4.440 0.254 RESID 57 (S): CA 58.307 58.307 59.113 -0.806 RESID 57 (S): CB 64.838 64.838 64.114 0.724 RESID 57 (S): H 8.065 8.065 8.127 -0.062 RESID 58 (A): N 125.610 125.610 124.482 1.128 RESID 58 (A): HA 4.494 4.494 4.749 -0.255 RESID 58 (A): CA 51.281 51.281 50.699 0.582 RESID 58 (A): CB 22.479 22.479 21.470 1.009 RESID 58 (A): H 8.548 8.548 8.769 -0.221 RESID 59 (E): N 120.190 120.190 121.451 -1.261 RESID 59 (E): HA 5.033 5.033 5.094 -0.061 RESID 59 (E): CA 54.004 54.004 53.908 0.096 RESID 59 (E): CB 34.292 34.292 33.919 0.373 RESID 59 (E): H 8.116 8.116 8.259 -0.143 RESID 60 (V): N 125.380 125.380 126.899 -1.519 RESID 60 (V): HA 4.338 4.338 3.941 0.397 RESID 60 (V): CA 62.784 62.784 63.537 -0.753 RESID 60 (V): CB 30.756 30.756 31.325 -0.569 RESID 60 (V): H 8.531 8.531 8.906 -0.375 RESID 61 (K): N 129.548 129.548 127.361 2.187 RESID 61 (K): HA 4.900 4.900 4.804 0.096 RESID 61 (K): CA 55.584 55.584 54.536 1.048 RESID 61 (K): CB 38.034 38.034 37.427 0.607 RESID 61 (K): H 9.068 9.068 8.954 0.114 RESID 62 (R): N 123.653 123.653 124.249 -0.596 RESID 62 (R): HA 5.702 5.702 5.134 0.568 RESID 62 (R): CA 54.386 54.386 55.700 -1.314 RESID 62 (R): CB 31.958 31.958 31.315 0.643 RESID 62 (R): H 8.749 8.749 8.735 0.014 RESID 63 (E): N 125.033 125.033 125.334 -0.301 RESID 63 (E): HA 4.998 4.998 4.825 0.173 RESID 63 (E): CA 54.878 54.878 54.820 0.058 RESID 63 (E): CB 36.983 36.983 34.450 2.533 RESID 63 (E): H 8.973 8.973 9.102 -0.129 RESID 64 (R): N 121.855 121.855 119.791 2.064 RESID 64 (R): HA 3.900 3.900 4.138 -0.238 RESID 64 (R): CA 56.900 56.900 56.748 0.152 RESID 64 (R): CB 29.546 29.546 30.476 -0.930 RESID 64 (R): H 9.273 9.273 8.705 0.568 RESID 65 (L): N 124.611 124.611 126.259 -1.648 RESID 65 (L): HA 3.570 3.570 3.847 -0.277 RESID 65 (L): CA 59.010 59.010 58.654 0.356 RESID 65 (L): CB 41.723 41.723 41.977 -0.254 RESID 65 (L): H 8.823 8.823 8.832 -0.009 RESID 66 (E): N 115.188 115.188 119.115 -3.927 RESID 66 (E): HA 3.835 3.835 3.698 0.137 RESID 66 (E): CA 59.654 59.654 60.092 -0.438 RESID 66 (E): CB 29.160 29.160 28.692 0.468 RESID 66 (E): H 9.360 9.360 8.619 0.741 RESID 67 (D): N 118.590 118.590 118.473 0.117 RESID 67 (D): HA 4.460 4.460 4.394 0.066 RESID 67 (D): CA 56.567 56.567 56.772 -0.205 RESID 67 (D): CB 40.670 40.670 40.527 0.143 RESID 67 (D): H 6.806 6.806 8.175 -1.369 RESID 68 (V): N 119.985 119.985 119.047 0.938 RESID 68 (V): HA 3.616 3.616 3.601 0.015 RESID 68 (V): CA 65.070 65.070 65.602 -0.532 RESID 68 (V): CB 32.167 32.167 32.020 0.147 RESID 68 (V): H 7.414 7.414 7.948 -0.534 RESID 69 (V): N 116.972 116.972 114.471 2.501 RESID 69 (V): HA 3.502 3.502 3.697 -0.195 RESID 69 (V): CA 65.337 65.337 63.906 1.431 RESID 69 (V): CB 32.036 32.036 30.902 1.134 RESID 69 (V): H 8.261 8.261 8.175 0.086 RESID 70 (G): N 107.311 107.311 111.198 -3.887 RESID 70 (G): CA 47.610 47.610 46.549 1.061 RESID 70 (G): H 7.395 7.395 8.131 -0.736 RESID 71 (G): N 110.582 110.582 109.682 0.900 RESID 71 (G): CA 45.176 45.176 44.447 0.729 RESID 71 (G): H 8.831 8.831 8.442 0.389 RESID 72 (C): N 118.742 118.742 118.587 0.155 RESID 72 (C): HA 4.498 4.498 4.439 0.059 RESID 72 (C): CA 60.154 60.154 60.081 0.073 RESID 72 (C): CB 29.295 29.295 28.380 0.915 RESID 72 (C): H 7.613 7.613 7.731 -0.118 RESID 73 (C): N 120.205 120.205 121.670 -1.465 RESID 73 (C): HA 4.531 4.531 4.634 -0.103 RESID 73 (C): CA 59.792 59.792 60.222 -0.430 RESID 73 (C): CB 28.046 28.046 28.058 -0.012 RESID 73 (C): H 9.007 9.007 8.701 0.306 RESID 74 (Y): N 119.008 119.008 119.136 -0.128 RESID 74 (Y): HA 5.597 5.597 5.574 0.023 RESID 74 (Y): CA 55.590 55.590 56.241 -0.651 RESID 74 (Y): CB 41.876 41.876 41.380 0.496 RESID 74 (Y): H 8.141 8.141 8.128 0.013 RESID 75 (R): N 115.457 115.457 118.325 -2.868 RESID 75 (R): HA 4.639 4.639 4.697 -0.058 RESID 75 (R): CA 53.995 53.995 54.982 -0.987 RESID 75 (R): CB 33.235 33.235 33.690 -0.455 RESID 75 (R): H 9.008 9.008 9.252 -0.244 RESID 76 (V): N 123.071 123.071 121.084 1.987 RESID 76 (V): HA 4.563 4.563 4.463 0.100 RESID 76 (V): CA 62.968 62.968 61.511 1.457 RESID 76 (V): CB 31.965 31.965 32.874 -0.909 RESID 76 (V): H 8.511 8.511 9.139 -0.628 RESID 77 (N): N 126.125 126.125 127.617 -1.492 RESID 77 (N): HA 4.855 4.855 4.909 -0.054 RESID 77 (N): CA 52.072 52.072 53.230 -1.157 RESID 77 (N): CB 38.640 38.640 39.340 -0.700 RESID 77 (N): H 8.824 8.824 9.081 -0.257 RESID 78 (N): N 124.269 124.269 124.738 -0.469 RESID 78 (N): HA 5.346 5.346 4.801 0.545 RESID 78 (N): CA 52.124 52.124 53.002 -0.878 RESID 78 (N): CB 36.948 36.948 36.931 0.017 RESID 78 (N): H 8.685 8.685 8.872 -0.187 RESID 79 (S): N 117.959 117.959 116.901 1.058 RESID 79 (S): HA 4.112 4.112 4.233 -0.121 RESID 79 (S): CA 62.669 62.669 61.212 1.457 RESID 79 (S): CB 63.727 63.727 63.399 0.328 RESID 79 (S): H 8.109 8.109 8.258 -0.149 RESID 80 (L): N 121.272 121.272 121.961 -0.689 RESID 80 (L): HA 4.470 4.470 4.105 0.365 RESID 80 (L): CA 55.542 55.542 56.261 -0.719 RESID 80 (L): CB 41.500 41.500 41.358 0.142 RESID 80 (L): H 7.947 7.947 7.944 0.003 RESID 81 (D): N 121.692 121.692 119.526 2.166 RESID 81 (D): HA 5.090 5.090 4.452 0.638 RESID 81 (D): CA 56.604 56.604 56.496 0.108 RESID 81 (D): CB 40.300 40.300 41.098 -0.798 RESID 81 (D): H 8.294 8.294 7.767 0.527 RESID 82 (H): HA 4.455 4.455 4.558 -0.103 RESID 82 (H): CA 57.900 57.900 57.193 0.707 RESID 82 (H): CB 29.766 29.766 30.306 -0.540 RESID 83 (E): N 118.940 118.940 118.386 0.554 RESID 83 (E): HA 4.153 4.153 4.053 0.100 RESID 83 (E): CA 56.870 56.870 57.147 -0.277 RESID 83 (E): CB 32.422 32.422 30.773 1.649 RESID 83 (E): H 7.476 7.476 7.675 -0.199 RESID 84 (Y): N 119.225 119.225 118.074 1.151 RESID 84 (Y): HA 4.766 4.766 4.854 -0.088 RESID 84 (Y): CA 54.923 54.923 56.162 -1.239 RESID 84 (Y): CB 41.224 41.224 39.786 1.438 RESID 84 (Y): H 8.207 8.207 7.978 0.229 RESID 85 (Q): N 119.667 119.667 119.941 -0.274 RESID 85 (Q): HA 4.798 4.798 4.482 0.316 RESID 85 (Q): CA 53.203 53.203 54.732 -1.529 RESID 85 (Q): CB 29.366 29.366 28.314 1.052 RESID 85 (Q): H 8.264 8.264 8.631 -0.367 RESID 86 (P): HA 4.422 4.422 4.482 -0.060 RESID 86 (P): CA 62.611 62.611 63.287 -0.676 RESID 86 (P): CB 31.850 31.850 32.155 -0.305 RESID 87 (R): N 121.150 121.150 123.135 -1.985 RESID 87 (R): HA 4.405 4.405 4.826 -0.421 RESID 87 (R): CA 55.600 55.600 52.442 3.158 RESID 87 (R): CB 29.301 29.301 30.514 -1.212 RESID 87 (R): H 8.254 8.254 8.446 -0.192 RESID 88 (P): HA 4.447 4.447 4.588 -0.141 RESID 88 (P): CA 62.979 62.979 62.584 0.395 RESID 88 (P): CB 32.270 32.270 32.561 -0.291 RESID 89 (V): N 125.682 125.682 126.419 -0.737 RESID 89 (V): HA 3.501 3.501 3.614 -0.113 RESID 89 (V): CA 67.411 67.411 65.966 1.445 RESID 89 (V): CB 31.635 31.635 32.327 -0.692 RESID 89 (V): H 8.678 8.678 8.682 -0.004 RESID 90 (E): N 117.092 117.092 118.833 -1.741 RESID 90 (E): HA 4.027 4.027 4.078 -0.051 RESID 90 (E): CA 60.015 60.015 59.255 0.760 RESID 90 (E): CB 28.633 28.633 28.849 -0.216 RESID 90 (E): H 9.318 9.318 8.844 0.474 RESID 91 (V): N 119.967 119.967 119.978 -0.011 RESID 91 (V): HA 3.864 3.864 3.798 0.066 RESID 91 (V): CA 65.000 65.000 65.369 -0.369 RESID 91 (V): CB 31.901 31.901 31.180 0.721 RESID 91 (V): H 7.153 7.153 7.778 -0.625 RESID 92 (I): N 122.669 122.669 121.727 0.942 RESID 92 (I): HA 3.310 3.310 3.920 -0.610 RESID 92 (I): CA 66.711 66.711 65.505 1.206 RESID 92 (I): CB 38.563 38.563 37.901 0.662 RESID 92 (I): H 8.004 8.004 7.380 0.624 RESID 93 (I): N 115.049 115.049 120.302 -5.253 RESID 93 (I): HA 3.532 3.532 3.608 -0.076 RESID 93 (I): CA 65.085 65.085 65.702 -0.617 RESID 93 (I): CB 37.163 37.163 37.548 -0.386 RESID 93 (I): H 8.305 8.305 8.363 -0.058 RESID 94 (S): N 115.196 115.196 116.593 -1.397 RESID 94 (S): HA 4.101 4.101 4.100 0.001 RESID 94 (S): CA 62.300 62.300 62.712 -0.412 RESID 94 (S): H 7.927 7.927 8.389 -0.462 RESID 95 (S): N 117.891 117.891 118.702 -0.811 RESID 95 (S): HA 4.209 4.209 3.998 0.211 RESID 95 (S): CA 62.100 62.100 61.944 0.156 RESID 95 (S): CB 62.714 62.714 62.984 -0.271 RESID 95 (S): H 8.174 8.174 8.284 -0.110 RESID 96 (A): N 123.830 123.830 124.304 -0.474 RESID 96 (A): HA 3.891 3.891 4.107 -0.216 RESID 96 (A): CA 55.276 55.276 55.392 -0.116 RESID 96 (A): CB 19.948 19.948 18.294 1.654 RESID 96 (A): H 8.110 8.110 8.101 0.009 RESID 97 (K): N 115.893 115.893 118.758 -2.865 RESID 97 (K): HA 3.808 3.808 4.032 -0.224 RESID 97 (K): CA 60.349 60.349 59.164 1.185 RESID 97 (K): CB 32.698 32.698 32.476 0.222 RESID 97 (K): H 8.218 8.218 8.260 -0.042 RESID 98 (E): N 117.006 117.006 117.300 -0.294 RESID 98 (E): HA 4.140 4.140 4.097 0.043 RESID 98 (E): CA 58.222 58.222 58.702 -0.480 RESID 98 (E): CB 29.776 29.776 29.975 -0.199 RESID 98 (E): H 7.474 7.474 8.251 -0.777 RESID 99 (M): N 114.572 114.572 116.264 -1.692 RESID 99 (M): HA 4.533 4.533 4.435 0.098 RESID 99 (M): CA 55.292 55.292 55.745 -0.453 RESID 99 (M): CB 33.777 33.777 33.787 -0.010 RESID 99 (M): H 7.378 7.378 8.033 -0.654 RESID 100 (V): N 119.104 119.104 118.570 0.534 RESID 100 (V): HA 3.266 3.266 3.505 -0.239 RESID 100 (V): CA 66.047 66.047 64.895 1.152 RESID 100 (V): CB 31.325 31.325 31.307 0.018 RESID 100 (V): H 7.056 7.056 8.198 -1.142 RESID 101 (G): N 116.779 116.779 114.007 2.772 RESID 101 (G): CA 44.651 44.651 44.815 -0.164 RESID 101 (G): H 8.979 8.979 8.974 0.005 RESID 102 (Q): N 119.990 119.990 120.594 -0.604 RESID 102 (Q): HA 4.197 4.197 4.439 -0.242 RESID 102 (Q): C 174.994 174.994 175.245 -0.251 RESID 102 (Q): CA 56.663 56.663 55.451 1.212 RESID 102 (Q): CB 28.936 28.936 30.521 -1.585 RESID 102 (Q): H 8.103 8.103 8.109 -0.006 RESID 103 (K): N 120.261 120.261 122.477 -2.216 RESID 103 (K): HA 5.266 5.266 5.207 0.059 RESID 103 (K): CA 54.642 54.642 55.521 -0.879 RESID 103 (K): CB 34.196 34.196 34.847 -0.651 RESID 103 (K): H 8.310 8.310 8.448 -0.138 RESID 104 (M): N 119.868 119.868 119.525 0.343 RESID 104 (M): HA 4.692 4.692 4.893 -0.201 RESID 104 (M): CA 54.276 54.276 54.430 -0.154 RESID 104 (M): CB 36.831 36.831 37.562 -0.731 RESID 104 (M): H 8.556 8.556 8.918 -0.362 RESID 105 (K): N 120.932 120.932 119.196 1.736 RESID 105 (K): HA 4.366 4.366 4.442 -0.076 RESID 105 (K): CA 57.100 57.100 56.504 0.596 RESID 105 (K): CB 32.890 32.890 33.106 -0.216 RESID 105 (K): H 8.257 8.257 8.467 -0.210 RESID 106 (Y): N 122.600 122.600 120.567 2.033 RESID 106 (Y): HA 4.418 4.418 4.455 -0.037 RESID 106 (Y): CA 56.726 56.726 60.728 -4.002 RESID 106 (Y): CB 38.561 38.561 40.118 -1.557 RESID 106 (Y): H 8.378 8.378 8.729 -0.351 RESID 107 (S): N 116.904 116.904 111.025 5.879 RESID 107 (S): CA 56.717 56.717 56.877 -0.160 RESID 107 (S): CB 63.983 63.983 64.617 -0.634 RESID 107 (S): H 8.044 8.044 7.739 0.305 RESID 109 (V): HA 4.013 4.013 3.947 0.066 RESID 109 (V): CA 64.307 64.307 63.345 0.962 RESID 109 (V): CB 32.000 32.000 32.066 -0.066 RESID 111 (R): HA 4.372 4.372 4.404 -0.032 RESID 111 (R): CA 57.100 57.100 56.615 0.485 RESID 111 (R): CB 28.110 28.110 30.098 -1.988 RESID 113 (C): HA 4.488 4.488 4.219 0.269 RESID 113 (C): CA 61.609 61.609 62.326 -0.717 RESID 113 (C): CB 26.800 26.800 26.430 0.370 RESID 114 (E): N 125.287 125.287 122.625 2.662 RESID 114 (E): HA 3.439 3.439 3.593 -0.154 RESID 114 (E): CA 58.669 58.669 59.459 -0.790 RESID 114 (E): CB 30.058 30.058 29.381 0.677 RESID 114 (E): H 7.720 7.720 8.025 -0.305 RESID 115 (H): N 119.008 119.008 117.790 1.218 RESID 115 (H): HA 4.397 4.397 4.241 0.156 RESID 115 (H): CA 58.460 58.460 58.274 0.186 RESID 115 (H): CB 30.061 30.061 29.102 0.960 RESID 115 (H): H 8.051 8.051 7.564 0.487 RESID 116 (F): N 117.059 117.059 122.010 -4.951 RESID 116 (F): HA 4.348 4.348 4.104 0.244 RESID 116 (F): CA 61.077 61.077 61.297 -0.221 RESID 116 (F): CB 39.598 39.598 38.931 0.666 RESID 116 (F): H 8.168 8.168 7.905 0.263 RESID 117 (V): N 107.857 107.857 114.272 -6.415 RESID 117 (V): HA 3.865 3.865 3.122 0.743 RESID 117 (V): CA 64.591 64.591 65.334 -0.743 RESID 117 (V): CB 30.573 30.573 31.300 -0.727 RESID 117 (V): H 7.080 7.080 8.256 -1.176 RESID 118 (T): N 117.382 117.382 117.377 0.005 RESID 118 (T): HA 4.046 4.046 3.956 0.090 RESID 118 (T): CA 66.745 66.745 67.065 -0.320 RESID 118 (T): CB 68.185 68.185 68.454 -0.269 RESID 118 (T): H 8.465 8.465 7.618 0.847 RESID 119 (Q): N 121.900 121.900 120.691 1.209 RESID 119 (Q): HA 3.885 3.885 4.151 -0.266 RESID 119 (Q): CA 59.002 59.002 58.662 0.340 RESID 119 (Q): CB 27.611 27.611 28.216 -0.605 RESID 119 (Q): H 8.074 8.074 8.422 -0.348 RESID 120 (L): N 117.899 117.899 118.954 -1.055 RESID 120 (L): HA 3.835 3.835 3.911 -0.076 RESID 120 (L): CA 57.427 57.427 57.879 -0.452 RESID 120 (L): CB 42.234 42.234 41.139 1.095 RESID 120 (L): H 6.829 6.829 7.577 -0.748 RESID 121 (R): N 117.250 117.250 118.485 -1.235 RESID 121 (R): HA 3.920 3.920 4.083 -0.163 RESID 121 (R): CA 59.043 59.043 58.737 0.306 RESID 121 (R): CB 30.256 30.256 30.569 -0.313 RESID 121 (R): H 7.677 7.677 7.555 0.122 RESID 122 (Y): N 111.508 111.508 119.559 -8.051 RESID 122 (Y): HA 4.640 4.640 3.963 0.677 RESID 122 (Y): CA 58.522 58.522 59.794 -1.272 RESID 122 (Y): CB 39.674 39.674 38.408 1.266 RESID 122 (Y): H 8.114 8.114 8.497 -0.383 RESID 123 (G): N 109.399 109.399 106.199 3.200 RESID 123 (G): CA 45.341 45.341 44.643 0.698 RESID 123 (G): H 8.032 8.032 7.717 0.315 RESID 124 (K): N 117.936 117.936 119.999 -2.063 RESID 124 (K): HA 4.352 4.352 4.080 0.272 RESID 124 (K): CA 55.200 55.200 55.967 -0.767 RESID 124 (K): CB 33.998 33.998 32.619 1.379 RESID 124 (K): H 7.402 7.402 7.099 0.303 N HA C CA CB H RESID 4 (P): ----- 0.068 ----- 1.008 -0.446 ----- RESID 5 (H): ----- 0.053 ----- -0.606 0.113 -1.189 RESID 6 (Q): ----- -0.269 ----- -0.263 -0.637 ----- RESID 7 (E): 0.562 -0.106 ----- 0.348 -1.459 -0.042 RESID 8 (P): ----- -0.320 ----- 0.286 -1.393 ----- RESID 9 (K): 3.722 -0.075 ----- 0.150 -1.672 0.437 RESID 10 (P): ----- -0.312 ----- -0.196 0.140 ----- RESID 11 (G): -1.735 ----- ----- 0.233 ----- 0.250 RESID 12 (D): -0.846 -0.057 ----- 0.555 1.476 0.269 RESID 13 (L): -2.978 -0.027 ----- 0.023 -0.321 -0.051 RESID 14 (I): -3.173 -0.089 ----- -0.844 1.316 -0.136 RESID 15 (E): 1.677 -1.277 ----- 0.124 -1.014 -0.580 RESID 16 (I): 0.755 -0.454 ----- 0.812 -0.881 0.045 RESID 17 (F): 0.688 -0.423 ----- 2.442 -1.989 -0.622 RESID 18 (R): 0.940 -0.161 ----- 0.823 -3.841 -1.128 RESID 19 (L): -3.716 0.206 ----- -0.332 -1.563 -0.825 RESID 20 (G): 1.217 ----- ----- 0.642 ----- -0.293 RESID 21 (Y): -4.047 -0.017 ----- -1.117 -2.724 -0.553 RESID 22 (E): -9.700 0.567 ----- 1.583 0.879 -0.061 RESID 23 (H): 1.904 0.926 ----- -0.040 0.708 0.640 RESID 24 (W): 3.625 0.285 ----- -0.288 -1.807 -1.186 RESID 25 (A): 0.336 -0.146 ----- -0.409 -0.262 0.359 RESID 26 (L): -0.598 0.065 ----- 0.588 2.108 -0.073 RESID 27 (Y): -0.773 0.050 ----- 1.352 -1.353 0.496 RESID 28 (I): -0.553 -0.029 ----- 0.406 -0.213 0.106 RESID 29 (G): ----- ----- ----- -0.272 ----- 0.037 RESID 30 (D): ----- 0.101 ----- 0.451 -0.261 -2.034 RESID 31 (G): 22.600 ----- ----- 0.226 ----- 0.073 RESID 32 (Y): -0.237 -0.068 ----- 0.394 1.628 0.157 RESID 33 (V): -4.725 0.359 ----- -2.242 -0.713 -0.059 RESID 34 (I): -2.157 0.231 ----- 0.249 0.334 0.129 RESID 35 (H): 0.350 -0.128 ----- -0.046 1.482 -0.305 RESID 36 (L): 1.600 -0.016 ----- -0.518 -0.799 0.303 RESID 37 (A): -1.104 0.174 ----- 0.126 0.787 -0.489 RESID 38 (P): ----- -0.764 ----- -0.251 -1.488 ----- RESID 39 (P): ----- -0.045 ----- 0.329 -0.246 ----- RESID 40 (S): -2.446 0.113 ----- 0.037 0.367 -0.234 RESID 41 (E): 1.488 0.134 ----- 1.094 -1.340 0.963 RESID 42 (Y): 2.077 0.256 ----- -0.549 1.077 -0.017 RESID 43 (P): ----- 0.149 ----- -0.036 -0.620 ----- RESID 44 (G): 4.062 ----- ----- 1.004 ----- 0.958 RESID 45 (A): 3.320 -0.473 ----- 0.670 -0.299 -0.214 RESID 46 (G): 0.037 ----- ----- 1.463 ----- 0.494 RESID 48 (S): -2.898 0.326 ----- ----- ----- -0.335 RESID 49 (S): ----- 1.741 ----- 0.869 1.957 ----- RESID 50 (V): 3.188 0.084 ----- 0.855 1.746 0.332 RESID 51 (F): 0.702 0.412 ----- -2.384 1.469 1.285 RESID 52 (S): 3.220 0.062 -0.905 -2.035 0.465 -0.619 RESID 53 (V): 6.533 -0.346 ----- 1.386 0.558 0.214 RESID 54 (L): 2.177 -0.566 ----- 1.965 -1.662 0.246 RESID 55 (S): 0.061 0.046 ----- -0.790 2.403 -0.403 RESID 56 (N): ----- 0.063 ----- 0.121 -0.777 ----- RESID 57 (S): -1.126 0.254 ----- -0.806 0.724 -0.062 RESID 58 (A): 1.128 -0.255 ----- 0.582 1.009 -0.221 RESID 59 (E): -1.261 -0.061 ----- 0.096 0.373 -0.143 RESID 60 (V): -1.519 0.397 ----- -0.753 -0.569 -0.375 RESID 61 (K): 2.187 0.096 ----- 1.048 0.607 0.114 RESID 62 (R): -0.596 0.568 ----- -1.314 0.643 0.014 RESID 63 (E): -0.301 0.173 ----- 0.058 2.533 -0.129 RESID 64 (R): 2.064 -0.238 ----- 0.152 -0.930 0.568 RESID 65 (L): -1.648 -0.277 ----- 0.356 -0.254 -0.009 RESID 66 (E): -3.927 0.137 ----- -0.438 0.468 0.741 RESID 67 (D): 0.117 0.066 ----- -0.205 0.143 -1.369 RESID 68 (V): 0.938 0.015 ----- -0.532 0.147 -0.534 RESID 69 (V): 2.501 -0.195 ----- 1.431 1.134 0.086 RESID 70 (G): -3.887 ----- ----- 1.061 ----- -0.736 RESID 71 (G): 0.900 ----- ----- 0.729 ----- 0.389 RESID 72 (C): 0.155 0.059 ----- 0.073 0.915 -0.118 RESID 73 (C): -1.465 -0.103 ----- -0.430 -0.012 0.306 RESID 74 (Y): -0.128 0.023 ----- -0.651 0.496 0.013 RESID 75 (R): -2.868 -0.058 ----- -0.987 -0.455 -0.244 RESID 76 (V): 1.987 0.100 ----- 1.457 -0.909 -0.628 RESID 77 (N): -1.492 -0.054 ----- -1.157 -0.700 -0.257 RESID 78 (N): -0.469 0.545 ----- -0.878 0.017 -0.187 RESID 79 (S): 1.058 -0.121 ----- 1.457 0.328 -0.149 RESID 80 (L): -0.689 0.365 ----- -0.719 0.142 0.003 RESID 81 (D): 2.166 0.638 ----- 0.108 -0.798 0.527 RESID 82 (H): ----- -0.103 ----- 0.707 -0.540 ----- RESID 83 (E): 0.554 0.100 ----- -0.277 1.649 -0.199 RESID 84 (Y): 1.151 -0.088 ----- -1.239 1.438 0.229 RESID 85 (Q): -0.274 0.316 ----- -1.529 1.052 -0.367 RESID 86 (P): ----- -0.060 ----- -0.676 -0.305 ----- RESID 87 (R): -1.985 -0.421 ----- 3.158 -1.212 -0.192 RESID 88 (P): ----- -0.141 ----- 0.395 -0.291 ----- RESID 89 (V): -0.737 -0.113 ----- 1.445 -0.692 -0.004 RESID 90 (E): -1.741 -0.051 ----- 0.760 -0.216 0.474 RESID 91 (V): -0.011 0.066 ----- -0.369 0.721 -0.625 RESID 92 (I): 0.942 -0.610 ----- 1.206 0.662 0.624 RESID 93 (I): -5.253 -0.076 ----- -0.617 -0.386 -0.058 RESID 94 (S): -1.397 0.001 ----- -0.412 ----- -0.462 RESID 95 (S): -0.811 0.211 ----- 0.156 -0.271 -0.110 RESID 96 (A): -0.474 -0.216 ----- -0.116 1.654 0.009 RESID 97 (K): -2.865 -0.224 ----- 1.185 0.222 -0.042 RESID 98 (E): -0.294 0.043 ----- -0.480 -0.199 -0.777 RESID 99 (M): -1.692 0.098 ----- -0.453 -0.010 -0.654 RESID 100 (V): 0.534 -0.239 ----- 1.152 0.018 -1.142 RESID 101 (G): 2.772 ----- ----- -0.164 ----- 0.005 RESID 102 (Q): -0.604 -0.242 -0.251 1.212 -1.585 -0.006 RESID 103 (K): -2.216 0.059 ----- -0.879 -0.651 -0.138 RESID 104 (M): 0.343 -0.201 ----- -0.154 -0.731 -0.362 RESID 105 (K): 1.736 -0.076 ----- 0.596 -0.216 -0.210 RESID 106 (Y): 2.033 -0.037 ----- -4.002 -1.557 -0.351 RESID 107 (S): 5.879 ----- ----- -0.160 -0.634 0.305 RESID 109 (V): ----- 0.066 ----- 0.962 -0.066 ----- RESID 111 (R): ----- -0.032 ----- 0.485 -1.988 ----- RESID 113 (C): ----- 0.269 ----- -0.717 0.370 ----- RESID 114 (E): 2.662 -0.154 ----- -0.790 0.677 -0.305 RESID 115 (H): 1.218 0.156 ----- 0.186 0.960 0.487 RESID 116 (F): -4.951 0.244 ----- -0.221 0.666 0.263 RESID 117 (V): -6.415 0.743 ----- -0.743 -0.727 -1.176 RESID 118 (T): 0.005 0.090 ----- -0.320 -0.269 0.847 RESID 119 (Q): 1.209 -0.266 ----- 0.340 -0.605 -0.348 RESID 120 (L): -1.055 -0.076 ----- -0.452 1.095 -0.748 RESID 121 (R): -1.235 -0.163 ----- 0.306 -0.313 0.122 RESID 122 (Y): -8.051 0.677 ----- -1.272 1.266 -0.383 RESID 123 (G): 3.200 ----- ----- 0.698 ----- 0.315 RESID 124 (K): -2.063 0.272 ----- -0.767 1.379 0.303 DATA CS_STAT_INFO N RMS: 3.459 ppm Count: 100 Average Difference: 0.037 +/- 3.477 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 125 Average Difference: -0.050 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.664 ppm Count: 2 Average Difference: 0.578 +/- 0.462 ppm DATA CS_STAT_INFO CA RMS: 0.992 ppm Count: 117 Average Difference: -0.080 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 1.107 ppm Count: 106 Average Difference: 0.026 +/- 1.112 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 103 Average Difference: 0.111 +/- 0.527 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (S): N 113.812 113.812 116.562 -2.750 RESID 3 (S): HA 4.697 4.697 4.700 -0.003 RESID 3 (S): CA 58.996 58.996 57.410 1.586 RESID 3 (S): CB 63.800 63.800 63.382 0.418 RESID 3 (S): H 7.587 7.587 8.105 -0.518 RESID 4 (P): HA 4.413 4.413 4.658 -0.245 RESID 4 (P): CA 63.354 63.354 63.253 0.101 RESID 4 (P): CB 31.900 31.900 32.091 -0.191 RESID 5 (H): HA 4.557 4.557 4.645 -0.088 RESID 5 (H): CA 56.230 56.230 55.445 0.785 RESID 5 (H): CB 30.500 30.500 31.442 -0.942 RESID 5 (H): H 6.984 6.984 8.238 -1.254 RESID 6 (Q): HA 4.288 4.288 4.306 -0.018 RESID 6 (Q): CA 55.174 55.174 56.084 -0.909 RESID 6 (Q): CB 30.042 30.042 29.128 0.914 RESID 7 (E): N 124.477 124.477 123.528 0.949 RESID 7 (E): HA 4.489 4.489 4.630 -0.141 RESID 7 (E): CA 54.111 54.111 53.705 0.406 RESID 7 (E): CB 29.912 29.912 31.829 -1.917 RESID 7 (E): H 8.353 8.353 8.365 -0.012 RESID 8 (P): HA 4.344 4.344 4.667 -0.323 RESID 8 (P): CA 62.398 62.398 62.128 0.270 RESID 8 (P): CB 31.400 31.400 32.291 -0.891 RESID 9 (K): N 122.328 122.328 120.011 2.317 RESID 9 (K): HA 4.873 4.873 4.920 -0.047 RESID 9 (K): CA 53.151 53.151 52.706 0.445 RESID 9 (K): CB 32.139 32.139 33.971 -1.831 RESID 9 (K): H 9.336 9.336 9.011 0.325 RESID 10 (P): HA 3.923 3.923 4.274 -0.351 RESID 10 (P): CA 64.534 64.534 64.249 0.285 RESID 10 (P): CB 31.629 31.629 31.505 0.124 RESID 11 (G): N 112.758 112.758 116.094 -3.336 RESID 11 (G): CA 45.182 45.182 45.178 0.004 RESID 11 (G): H 9.359 9.359 9.011 0.348 RESID 12 (D): N 120.500 120.500 121.822 -1.322 RESID 12 (D): HA 4.870 4.870 4.783 0.087 RESID 12 (D): CA 55.211 55.211 55.324 -0.113 RESID 12 (D): CB 42.946 42.946 41.187 1.759 RESID 12 (D): H 8.277 8.277 7.987 0.290 RESID 13 (L): N 119.594 119.594 124.756 -5.162 RESID 13 (L): HA 4.977 4.977 4.834 0.143 RESID 13 (L): CA 53.989 53.989 54.832 -0.843 RESID 13 (L): CB 41.198 41.198 42.291 -1.093 RESID 13 (L): H 9.103 9.103 9.370 -0.267 RESID 14 (I): N 121.352 121.352 124.936 -3.584 RESID 14 (I): HA 4.610 4.610 4.823 -0.213 RESID 14 (I): CA 58.178 58.178 58.334 -0.155 RESID 14 (I): CB 39.213 39.213 37.357 1.856 RESID 14 (I): H 9.221 9.221 9.318 -0.097 RESID 15 (E): N 129.555 129.555 128.640 0.915 RESID 15 (E): HA 3.218 3.218 4.076 -0.858 RESID 15 (E): CA 54.448 54.448 54.572 -0.124 RESID 15 (E): CB 31.783 31.783 31.960 -0.177 RESID 15 (E): H 8.625 8.625 9.092 -0.467 RESID 16 (I): N 125.258 125.258 125.146 0.112 RESID 16 (I): HA 4.109 4.109 4.383 -0.274 RESID 16 (I): CA 60.500 60.500 59.605 0.895 RESID 16 (I): CB 40.401 40.401 40.403 -0.002 RESID 16 (I): H 8.557 8.557 8.570 -0.013 RESID 17 (F): N 127.058 127.058 126.625 0.433 RESID 17 (F): HA 4.502 4.502 4.604 -0.102 RESID 17 (F): CA 58.939 58.939 56.704 2.235 RESID 17 (F): CB 37.496 37.496 36.823 0.673 RESID 17 (F): H 8.500 8.500 8.811 -0.311 RESID 18 (R): N 124.569 124.569 121.212 3.357 RESID 18 (R): HA 4.650 4.650 4.105 0.545 RESID 18 (R): CA 54.596 54.596 55.711 -1.115 RESID 18 (R): CB 30.206 30.206 30.842 -0.636 RESID 18 (R): H 7.686 7.686 7.420 0.266 RESID 19 (L): N 121.049 121.049 125.115 -4.066 RESID 19 (L): HA 4.424 4.424 4.046 0.378 RESID 19 (L): CA 56.123 56.123 55.828 0.295 RESID 19 (L): CB 40.296 40.296 41.863 -1.567 RESID 19 (L): H 8.103 8.103 8.573 -0.470 RESID 20 (G): N 115.623 115.623 112.156 3.467 RESID 20 (G): CA 45.736 45.736 44.796 0.940 RESID 20 (G): H 8.686 8.686 8.447 0.239 RESID 21 (Y): N 115.905 115.905 125.497 -9.592 RESID 21 (Y): HA 4.760 4.760 4.525 0.235 RESID 21 (Y): CA 56.507 56.507 57.972 -1.465 RESID 21 (Y): CB 38.631 38.631 39.236 -0.605 RESID 21 (Y): H 7.433 7.433 8.436 -1.003 RESID 22 (E): N 116.649 116.649 120.404 -3.755 RESID 22 (E): HA 5.160 5.160 4.334 0.826 RESID 22 (E): CA 56.255 56.255 57.221 -0.966 RESID 22 (E): CB 32.167 32.167 30.049 2.118 RESID 22 (E): H 8.139 8.139 8.705 -0.566 RESID 23 (H): N 122.171 122.171 118.266 3.905 RESID 23 (H): HA 5.588 5.588 5.032 0.556 RESID 23 (H): CA 54.161 54.161 55.087 -0.926 RESID 23 (H): CB 34.370 34.370 33.649 0.721 RESID 23 (H): H 8.943 8.943 8.720 0.223 RESID 24 (W): N 124.412 124.412 118.756 5.656 RESID 24 (W): HA 5.697 5.697 5.744 -0.047 RESID 24 (W): CA 55.906 55.906 56.517 -0.611 RESID 24 (W): CB 33.156 33.156 35.259 -2.103 RESID 24 (W): H 6.764 6.764 8.951 -2.187 RESID 25 (A): N 121.149 121.149 121.449 -0.300 RESID 25 (A): HA 4.861 4.861 5.271 -0.410 RESID 25 (A): CA 50.352 50.352 51.015 -0.663 RESID 25 (A): CB 22.953 22.953 23.390 -0.437 RESID 25 (A): H 9.336 9.336 9.220 0.116 RESID 26 (L): N 122.472 122.472 123.327 -0.855 RESID 26 (L): HA 5.260 5.260 5.220 0.040 RESID 26 (L): CA 53.641 53.641 52.934 0.708 RESID 26 (L): CB 45.421 45.421 43.459 1.962 RESID 26 (L): H 8.835 8.835 8.976 -0.141 RESID 27 (Y): N 128.215 128.215 129.276 -1.061 RESID 27 (Y): HA 4.752 4.752 4.754 -0.002 RESID 27 (Y): CA 59.802 59.802 58.334 1.468 RESID 27 (Y): CB 38.670 38.670 39.811 -1.141 RESID 27 (Y): H 9.750 9.750 9.278 0.472 RESID 28 (I): N 119.796 119.796 122.437 -2.641 RESID 28 (I): HA 4.573 4.573 4.383 0.190 RESID 28 (I): CA 60.818 60.818 60.004 0.814 RESID 28 (I): CB 38.900 38.900 38.484 0.416 RESID 28 (I): H 8.196 8.196 8.105 0.091 RESID 29 (G): CA 44.000 44.000 45.485 -1.485 RESID 29 (G): H 6.584 6.584 7.600 -1.016 RESID 30 (D): HA 4.422 4.422 4.640 -0.218 RESID 30 (D): CA 55.640 55.640 53.920 1.720 RESID 30 (D): CB 40.253 40.253 40.051 0.202 RESID 30 (D): H 6.837 6.837 7.687 -0.850 RESID 31 (G): N 124.953 124.953 105.780 19.173 RESID 31 (G): CA 45.538 45.538 45.330 0.208 RESID 31 (G): H 8.120 8.120 7.546 0.574 RESID 32 (Y): N 120.196 120.196 120.552 -0.356 RESID 32 (Y): HA 4.930 4.930 4.916 0.014 RESID 32 (Y): CA 58.788 58.788 58.406 0.382 RESID 32 (Y): CB 41.995 41.995 40.374 1.621 RESID 32 (Y): H 7.843 7.843 7.519 0.324 RESID 33 (V): N 109.892 109.892 113.372 -3.480 RESID 33 (V): HA 5.466 5.466 5.238 0.228 RESID 33 (V): CA 57.460 57.460 59.466 -2.006 RESID 33 (V): CB 35.157 35.157 35.632 -0.475 RESID 33 (V): H 9.242 9.242 9.353 -0.111 RESID 34 (I): N 119.424 119.424 122.343 -2.919 RESID 34 (I): HA 5.555 5.555 5.241 0.314 RESID 34 (I): CA 60.331 60.331 59.995 0.336 RESID 34 (I): CB 40.932 40.932 40.226 0.706 RESID 34 (I): H 9.084 9.084 9.015 0.069 RESID 35 (H): N 123.118 123.118 121.429 1.689 RESID 35 (H): HA 5.158 5.158 5.333 -0.175 RESID 35 (H): CA 54.218 54.218 54.363 -0.145 RESID 35 (H): CB 35.000 35.000 32.762 2.238 RESID 35 (H): H 9.110 9.110 9.063 0.047 RESID 36 (L): N 123.704 123.704 123.439 0.265 RESID 36 (L): HA 4.084 4.084 4.633 -0.549 RESID 36 (L): CA 53.682 53.682 53.833 -0.151 RESID 36 (L): CB 41.631 41.631 43.975 -2.344 RESID 36 (L): H 8.991 8.991 8.881 0.110 RESID 37 (A): N 129.765 129.765 130.256 -0.491 RESID 37 (A): HA 4.327 4.327 4.852 -0.525 RESID 37 (A): CA 49.698 49.698 49.293 0.405 RESID 37 (A): CB 19.428 19.428 19.046 0.382 RESID 37 (A): H 8.050 8.050 8.914 -0.864 RESID 38 (P): HA 4.004 4.004 4.743 -0.739 RESID 38 (P): CA 60.800 60.800 61.239 -0.439 RESID 38 (P): CB 30.528 30.528 30.909 -0.381 RESID 39 (P): HA 4.374 4.374 4.613 -0.239 RESID 39 (P): CA 62.900 62.900 63.180 -0.280 RESID 39 (P): CB 32.000 32.000 32.528 -0.528 RESID 40 (S): N 114.906 114.906 112.830 2.076 RESID 40 (S): HA 4.326 4.326 4.553 -0.227 RESID 40 (S): CA 58.700 58.700 57.249 1.451 RESID 40 (S): CB 64.004 64.004 64.189 -0.185 RESID 40 (S): H 8.184 8.184 8.148 0.036 RESID 41 (E): N 121.221 121.221 121.067 0.154 RESID 41 (E): HA 4.261 4.261 4.012 0.249 RESID 41 (E): CA 56.424 56.424 56.219 0.205 RESID 41 (E): CB 30.514 30.514 30.324 0.190 RESID 41 (E): H 8.401 8.401 8.301 0.100 RESID 42 (Y): N 121.900 121.900 120.816 1.084 RESID 42 (Y): HA 4.780 4.780 4.424 0.356 RESID 42 (Y): CA 55.700 55.700 57.480 -1.780 RESID 42 (Y): CB 38.400 38.400 37.547 0.854 RESID 42 (Y): H 8.117 8.117 7.964 0.153 RESID 43 (P): HA 4.403 4.403 4.446 -0.043 RESID 43 (P): CA 63.480 63.480 63.452 0.028 RESID 43 (P): CB 31.800 31.800 32.710 -0.910 RESID 44 (G): N 109.030 109.030 109.185 -0.155 RESID 44 (G): CA 45.244 45.244 44.182 1.062 RESID 44 (G): H 8.001 8.001 7.783 0.218 RESID 45 (A): N 123.500 123.500 122.564 0.936 RESID 45 (A): HA 4.312 4.312 4.360 -0.048 RESID 45 (A): CA 52.853 52.853 52.401 0.452 RESID 45 (A): CB 19.322 19.322 18.973 0.349 RESID 45 (A): H 8.082 8.082 8.394 -0.312 RESID 46 (G): N 108.151 108.151 107.169 0.982 RESID 46 (G): CA 45.460 45.460 44.995 0.466 RESID 46 (G): H 8.408 8.408 7.964 0.444 RESID 48 (S): N 116.904 116.904 115.339 1.565 RESID 48 (S): HA 4.700 4.700 4.331 0.369 RESID 48 (S): H 8.044 8.044 8.438 -0.394 RESID 49 (S): HA 4.456 4.456 4.604 -0.148 RESID 49 (S): CA 58.713 58.713 57.252 1.460 RESID 49 (S): CB 64.000 64.000 64.146 -0.146 RESID 50 (V): N 120.352 120.352 118.424 1.928 RESID 50 (V): HA 4.033 4.033 3.737 0.296 RESID 50 (V): CA 62.816 62.816 63.948 -1.132 RESID 50 (V): CB 32.416 32.416 29.364 3.052 RESID 50 (V): H 7.890 7.890 8.423 -0.533 RESID 51 (F): N 121.600 121.600 121.316 0.284 RESID 51 (F): HA 4.576 4.576 4.141 0.435 RESID 51 (F): CA 58.198 58.198 59.745 -1.547 RESID 51 (F): CB 39.470 39.470 39.079 0.391 RESID 51 (F): H 7.989 7.989 8.254 -0.265 RESID 52 (S): N 116.521 116.521 112.079 4.442 RESID 52 (S): HA 4.429 4.429 4.308 0.121 RESID 52 (S): C 174.445 174.445 174.835 -0.390 RESID 52 (S): CA 58.365 58.365 58.891 -0.526 RESID 52 (S): CB 64.018 64.018 63.298 0.719 RESID 52 (S): H 8.018 8.018 8.167 -0.149 RESID 53 (V): N 120.571 120.571 114.651 5.920 RESID 53 (V): HA 4.103 4.103 4.613 -0.510 RESID 53 (V): CA 62.979 62.979 60.239 2.740 RESID 53 (V): CB 32.416 32.416 35.066 -2.650 RESID 53 (V): H 7.959 7.959 7.550 0.409 RESID 54 (L): N 123.703 123.703 122.205 1.498 RESID 54 (L): HA 4.366 4.366 4.861 -0.495 RESID 54 (L): CA 55.500 55.500 54.370 1.131 RESID 54 (L): CB 42.293 42.293 42.953 -0.660 RESID 54 (L): H 8.095 8.095 8.188 -0.093 RESID 55 (S): N 115.309 115.309 109.863 5.446 RESID 55 (S): HA 4.399 4.399 4.331 0.068 RESID 55 (S): CA 58.365 58.365 56.526 1.839 RESID 55 (S): CB 64.110 64.110 64.116 -0.006 RESID 55 (S): H 8.063 8.063 7.051 1.012 RESID 56 (N): HA 4.918 4.918 5.008 -0.090 RESID 56 (N): CA 53.151 53.151 53.522 -0.371 RESID 56 (N): CB 39.339 39.339 39.728 -0.389 RESID 57 (S): N 115.102 115.102 115.254 -0.152 RESID 57 (S): HA 4.694 4.694 4.556 0.138 RESID 57 (S): CA 58.307 58.307 58.470 -0.163 RESID 57 (S): CB 64.838 64.838 64.109 0.729 RESID 57 (S): H 8.065 8.065 8.441 -0.376 RESID 58 (A): N 125.610 125.610 123.802 1.808 RESID 58 (A): HA 4.494 4.494 4.583 -0.089 RESID 58 (A): CA 51.281 51.281 51.347 -0.066 RESID 58 (A): CB 22.479 22.479 21.011 1.468 RESID 58 (A): H 8.548 8.548 8.570 -0.022 RESID 59 (E): N 120.190 120.190 121.519 -1.329 RESID 59 (E): HA 5.033 5.033 5.058 -0.025 RESID 59 (E): CA 54.004 54.004 54.503 -0.499 RESID 59 (E): CB 34.292 34.292 34.188 0.103 RESID 59 (E): H 8.116 8.116 8.156 -0.040 RESID 60 (V): N 125.380 125.380 126.087 -0.707 RESID 60 (V): HA 4.338 4.338 4.070 0.268 RESID 60 (V): CA 62.784 62.784 62.327 0.458 RESID 60 (V): CB 30.756 30.756 30.796 -0.040 RESID 60 (V): H 8.531 8.531 8.934 -0.403 RESID 61 (K): N 129.548 129.548 126.701 2.847 RESID 61 (K): HA 4.900 4.900 4.637 0.263 RESID 61 (K): CA 55.584 55.584 54.341 1.243 RESID 61 (K): CB 38.034 38.034 36.928 1.106 RESID 61 (K): H 9.068 9.068 8.794 0.274 RESID 62 (R): N 123.653 123.653 122.628 1.025 RESID 62 (R): HA 5.702 5.702 5.371 0.331 RESID 62 (R): CA 54.386 54.386 54.954 -0.568 RESID 62 (R): CB 31.958 31.958 31.701 0.257 RESID 62 (R): H 8.749 8.749 8.567 0.182 RESID 63 (E): N 125.033 125.033 125.362 -0.329 RESID 63 (E): HA 4.998 4.998 4.933 0.065 RESID 63 (E): CA 54.878 54.878 54.516 0.362 RESID 63 (E): CB 36.983 36.983 34.994 1.989 RESID 63 (E): H 8.973 8.973 9.089 -0.116 RESID 64 (R): N 121.855 121.855 120.381 1.474 RESID 64 (R): HA 3.900 3.900 4.093 -0.193 RESID 64 (R): CA 56.900 56.900 56.363 0.537 RESID 64 (R): CB 29.546 29.546 30.809 -1.263 RESID 64 (R): H 9.273 9.273 8.852 0.421 RESID 65 (L): N 124.611 124.611 126.519 -1.908 RESID 65 (L): HA 3.570 3.570 3.910 -0.340 RESID 65 (L): CA 59.010 59.010 59.034 -0.024 RESID 65 (L): CB 41.723 41.723 41.697 0.026 RESID 65 (L): H 8.823 8.823 8.723 0.100 RESID 66 (E): N 115.188 115.188 118.167 -2.979 RESID 66 (E): HA 3.835 3.835 3.754 0.081 RESID 66 (E): CA 59.654 59.654 59.447 0.207 RESID 66 (E): CB 29.160 29.160 28.645 0.515 RESID 66 (E): H 9.360 9.360 8.677 0.683 RESID 67 (D): N 118.590 118.590 118.299 0.291 RESID 67 (D): HA 4.460 4.460 4.376 0.084 RESID 67 (D): CA 56.567 56.567 56.908 -0.341 RESID 67 (D): CB 40.670 40.670 40.792 -0.122 RESID 67 (D): H 6.806 6.806 7.936 -1.130 RESID 68 (V): N 119.985 119.985 119.203 0.782 RESID 68 (V): HA 3.616 3.616 3.720 -0.104 RESID 68 (V): CA 65.070 65.070 65.567 -0.497 RESID 68 (V): CB 32.167 32.167 31.692 0.475 RESID 68 (V): H 7.414 7.414 7.962 -0.548 RESID 69 (V): N 116.972 116.972 113.852 3.120 RESID 69 (V): HA 3.502 3.502 3.994 -0.492 RESID 69 (V): CA 65.337 65.337 62.065 3.272 RESID 69 (V): CB 32.036 32.036 30.343 1.693 RESID 69 (V): H 8.261 8.261 8.176 0.085 RESID 70 (G): N 107.311 107.311 108.877 -1.566 RESID 70 (G): CA 47.610 47.610 45.685 1.925 RESID 70 (G): H 7.395 7.395 7.320 0.075 RESID 71 (G): N 110.582 110.582 113.873 -3.291 RESID 71 (G): CA 45.176 45.176 45.372 -0.196 RESID 71 (G): H 8.831 8.831 8.704 0.127 RESID 72 (C): N 118.742 118.742 117.160 1.582 RESID 72 (C): HA 4.498 4.498 4.838 -0.340 RESID 72 (C): CA 60.154 60.154 57.686 2.468 RESID 72 (C): CB 29.295 29.295 30.512 -1.217 RESID 72 (C): H 7.613 7.613 7.657 -0.044 RESID 73 (C): N 120.205 120.205 123.260 -3.055 RESID 73 (C): HA 4.531 4.531 4.813 -0.282 RESID 73 (C): CA 59.792 59.792 59.096 0.696 RESID 73 (C): CB 28.046 28.046 28.668 -0.622 RESID 73 (C): H 9.007 9.007 8.986 0.021 RESID 74 (Y): N 119.008 119.008 120.878 -1.870 RESID 74 (Y): HA 5.597 5.597 5.583 0.014 RESID 74 (Y): CA 55.590 55.590 56.616 -1.026 RESID 74 (Y): CB 41.876 41.876 40.538 1.338 RESID 74 (Y): H 8.141 8.141 8.388 -0.247 RESID 75 (R): N 115.457 115.457 117.851 -2.394 RESID 75 (R): HA 4.639 4.639 4.610 0.029 RESID 75 (R): CA 53.995 53.995 54.922 -0.927 RESID 75 (R): CB 33.235 33.235 33.618 -0.383 RESID 75 (R): H 9.008 9.008 9.078 -0.070 RESID 76 (V): N 123.071 123.071 121.133 1.938 RESID 76 (V): HA 4.563 4.563 4.603 -0.040 RESID 76 (V): CA 62.968 62.968 62.017 0.952 RESID 76 (V): CB 31.965 31.965 31.782 0.183 RESID 76 (V): H 8.511 8.511 9.182 -0.671 RESID 77 (N): N 126.125 126.125 127.189 -1.064 RESID 77 (N): HA 4.855 4.855 4.873 -0.018 RESID 77 (N): CA 52.072 52.072 53.145 -1.073 RESID 77 (N): CB 38.640 38.640 39.478 -0.838 RESID 77 (N): H 8.824 8.824 9.102 -0.278 RESID 78 (N): N 124.269 124.269 123.831 0.438 RESID 78 (N): HA 5.346 5.346 4.829 0.517 RESID 78 (N): CA 52.124 52.124 52.839 -0.715 RESID 78 (N): CB 36.948 36.948 37.026 -0.078 RESID 78 (N): H 8.685 8.685 8.804 -0.119 RESID 79 (S): N 117.959 117.959 117.104 0.855 RESID 79 (S): HA 4.112 4.112 4.212 -0.100 RESID 79 (S): CA 62.669 62.669 61.602 1.067 RESID 79 (S): CB 63.727 63.727 63.256 0.471 RESID 79 (S): H 8.109 8.109 8.080 0.029 RESID 80 (L): N 121.272 121.272 122.068 -0.796 RESID 80 (L): HA 4.470 4.470 4.010 0.460 RESID 80 (L): CA 55.542 55.542 56.534 -0.992 RESID 80 (L): CB 41.500 41.500 41.259 0.241 RESID 80 (L): H 7.947 7.947 7.893 0.054 RESID 81 (D): N 121.692 121.692 119.380 2.312 RESID 81 (D): HA 5.090 5.090 4.439 0.651 RESID 81 (D): CA 56.604 56.604 56.517 0.087 RESID 81 (D): CB 40.300 40.300 41.063 -0.763 RESID 81 (D): H 8.294 8.294 7.829 0.465 RESID 82 (H): HA 4.455 4.455 4.583 -0.128 RESID 82 (H): CA 57.900 57.900 57.062 0.838 RESID 82 (H): CB 29.766 29.766 30.442 -0.676 RESID 83 (E): N 118.940 118.940 118.537 0.403 RESID 83 (E): HA 4.153 4.153 4.074 0.079 RESID 83 (E): CA 56.870 56.870 57.200 -0.330 RESID 83 (E): CB 32.422 32.422 30.698 1.724 RESID 83 (E): H 7.476 7.476 7.674 -0.198 RESID 84 (Y): N 119.225 119.225 117.877 1.348 RESID 84 (Y): HA 4.766 4.766 4.782 -0.016 RESID 84 (Y): CA 54.923 54.923 56.081 -1.158 RESID 84 (Y): CB 41.224 41.224 39.860 1.364 RESID 84 (Y): H 8.207 8.207 8.104 0.103 RESID 85 (Q): N 119.667 119.667 119.591 0.076 RESID 85 (Q): HA 4.798 4.798 4.496 0.302 RESID 85 (Q): CA 53.203 53.203 54.745 -1.542 RESID 85 (Q): CB 29.366 29.366 28.141 1.225 RESID 85 (Q): H 8.264 8.264 8.860 -0.596 RESID 86 (P): HA 4.422 4.422 4.390 0.032 RESID 86 (P): CA 62.611 62.611 63.675 -1.063 RESID 86 (P): CB 31.850 31.850 32.065 -0.215 RESID 87 (R): N 121.150 121.150 123.652 -2.502 RESID 87 (R): HA 4.405 4.405 4.798 -0.393 RESID 87 (R): CA 55.600 55.600 52.962 2.638 RESID 87 (R): CB 29.301 29.301 30.800 -1.499 RESID 87 (R): H 8.254 8.254 8.337 -0.083 RESID 88 (P): HA 4.447 4.447 4.567 -0.120 RESID 88 (P): CA 62.979 62.979 62.671 0.308 RESID 88 (P): CB 32.270 32.270 32.358 -0.088 RESID 89 (V): N 125.682 125.682 126.800 -1.118 RESID 89 (V): HA 3.501 3.501 3.670 -0.169 RESID 89 (V): CA 67.411 67.411 65.236 2.175 RESID 89 (V): CB 31.635 31.635 32.052 -0.417 RESID 89 (V): H 8.678 8.678 8.584 0.094 RESID 90 (E): N 117.092 117.092 119.097 -2.005 RESID 90 (E): HA 4.027 4.027 4.100 -0.073 RESID 90 (E): CA 60.015 60.015 59.443 0.572 RESID 90 (E): CB 28.633 28.633 28.855 -0.222 RESID 90 (E): H 9.318 9.318 8.922 0.396 RESID 91 (V): N 119.967 119.967 119.974 -0.007 RESID 91 (V): HA 3.864 3.864 3.737 0.127 RESID 91 (V): CA 65.000 65.000 65.647 -0.647 RESID 91 (V): CB 31.901 31.901 31.648 0.252 RESID 91 (V): H 7.153 7.153 7.716 -0.563 RESID 92 (I): N 122.669 122.669 121.719 0.950 RESID 92 (I): HA 3.310 3.310 3.903 -0.593 RESID 92 (I): CA 66.711 66.711 65.370 1.341 RESID 92 (I): CB 38.563 38.563 37.947 0.616 RESID 92 (I): H 8.004 8.004 7.261 0.743 RESID 93 (I): N 115.049 115.049 119.763 -4.714 RESID 93 (I): HA 3.532 3.532 3.555 -0.023 RESID 93 (I): CA 65.085 65.085 65.840 -0.755 RESID 93 (I): CB 37.163 37.163 37.589 -0.426 RESID 93 (I): H 8.305 8.305 8.288 0.017 RESID 94 (S): N 115.196 115.196 115.894 -0.698 RESID 94 (S): HA 4.101 4.101 4.019 0.082 RESID 94 (S): CA 62.300 62.300 61.878 0.422 RESID 94 (S): H 7.927 7.927 8.554 -0.627 RESID 95 (S): N 117.891 117.891 118.159 -0.268 RESID 95 (S): HA 4.209 4.209 4.109 0.100 RESID 95 (S): CA 62.100 62.100 62.169 -0.069 RESID 95 (S): CB 62.714 62.714 62.924 -0.210 RESID 95 (S): H 8.174 8.174 8.201 -0.027 RESID 96 (A): N 123.830 123.830 124.414 -0.584 RESID 96 (A): HA 3.891 3.891 4.067 -0.176 RESID 96 (A): CA 55.276 55.276 55.346 -0.070 RESID 96 (A): CB 19.948 19.948 18.310 1.638 RESID 96 (A): H 8.110 8.110 8.338 -0.228 RESID 97 (K): N 115.893 115.893 118.577 -2.684 RESID 97 (K): HA 3.808 3.808 3.994 -0.186 RESID 97 (K): CA 60.349 60.349 59.281 1.069 RESID 97 (K): CB 32.698 32.698 32.406 0.292 RESID 97 (K): H 8.218 8.218 8.159 0.059 RESID 98 (E): N 117.006 117.006 118.162 -1.156 RESID 98 (E): HA 4.140 4.140 4.088 0.052 RESID 98 (E): CA 58.222 58.222 58.478 -0.257 RESID 98 (E): CB 29.776 29.776 29.622 0.154 RESID 98 (E): H 7.474 7.474 8.305 -0.831 RESID 99 (M): N 114.572 114.572 117.048 -2.476 RESID 99 (M): HA 4.533 4.533 4.355 0.178 RESID 99 (M): CA 55.292 55.292 56.296 -1.004 RESID 99 (M): CB 33.777 33.777 33.448 0.329 RESID 99 (M): H 7.378 7.378 8.236 -0.858 RESID 100 (V): N 119.104 119.104 118.251 0.853 RESID 100 (V): HA 3.266 3.266 3.578 -0.312 RESID 100 (V): CA 66.047 66.047 65.091 0.956 RESID 100 (V): CB 31.325 31.325 30.733 0.592 RESID 100 (V): H 7.056 7.056 8.045 -0.989 RESID 101 (G): N 116.779 116.779 115.428 1.351 RESID 101 (G): CA 44.651 44.651 44.746 -0.095 RESID 101 (G): H 8.979 8.979 8.816 0.163 RESID 102 (Q): N 119.990 119.990 121.018 -1.028 RESID 102 (Q): HA 4.197 4.197 4.342 -0.145 RESID 102 (Q): C 174.994 174.994 175.144 -0.150 RESID 102 (Q): CA 56.663 56.663 55.670 0.993 RESID 102 (Q): CB 28.936 28.936 29.934 -0.998 RESID 102 (Q): H 8.103 8.103 8.147 -0.044 RESID 103 (K): N 120.261 120.261 122.069 -1.808 RESID 103 (K): HA 5.266 5.266 5.191 0.075 RESID 103 (K): CA 54.642 54.642 55.200 -0.558 RESID 103 (K): CB 34.196 34.196 35.125 -0.929 RESID 103 (K): H 8.310 8.310 8.469 -0.159 RESID 104 (M): N 119.868 119.868 121.541 -1.673 RESID 104 (M): HA 4.692 4.692 4.805 -0.113 RESID 104 (M): CA 54.276 54.276 52.817 1.459 RESID 104 (M): CB 36.831 36.831 34.803 2.028 RESID 104 (M): H 8.556 8.556 8.965 -0.409 RESID 105 (K): N 120.932 120.932 122.135 -1.203 RESID 105 (K): HA 4.366 4.366 4.240 0.126 RESID 105 (K): CA 57.100 57.100 56.442 0.658 RESID 105 (K): CB 32.890 32.890 32.718 0.172 RESID 105 (K): H 8.257 8.257 8.503 -0.246 RESID 106 (Y): N 122.600 122.600 120.566 2.034 RESID 106 (Y): HA 4.418 4.418 4.398 0.020 RESID 106 (Y): CA 56.726 56.726 59.005 -2.279 RESID 106 (Y): CB 38.561 38.561 37.815 0.747 RESID 106 (Y): H 8.378 8.378 8.193 0.185 RESID 107 (S): N 116.904 116.904 115.399 1.505 RESID 107 (S): CA 56.717 56.717 58.146 -1.429 RESID 107 (S): CB 63.983 63.983 62.541 1.442 RESID 107 (S): H 8.044 8.044 7.396 0.648 RESID 109 (V): HA 4.013 4.013 3.950 0.063 RESID 109 (V): CA 64.307 64.307 64.194 0.113 RESID 109 (V): CB 32.000 32.000 31.461 0.539 RESID 111 (R): HA 4.372 4.372 4.091 0.281 RESID 111 (R): CA 57.100 57.100 57.661 -0.561 RESID 111 (R): CB 28.110 28.110 30.927 -2.817 RESID 113 (C): HA 4.488 4.488 4.250 0.238 RESID 113 (C): CA 61.609 61.609 63.220 -1.611 RESID 113 (C): CB 26.800 26.800 27.513 -0.713 RESID 114 (E): N 125.287 125.287 121.569 3.718 RESID 114 (E): HA 3.439 3.439 3.528 -0.089 RESID 114 (E): CA 58.669 58.669 58.970 -0.301 RESID 114 (E): CB 30.058 30.058 27.261 2.797 RESID 114 (E): H 7.720 7.720 8.828 -1.108 RESID 115 (H): N 119.008 119.008 120.123 -1.115 RESID 115 (H): HA 4.397 4.397 4.167 0.230 RESID 115 (H): CA 58.460 58.460 60.316 -1.856 RESID 115 (H): CB 30.061 30.061 29.423 0.638 RESID 115 (H): H 8.051 8.051 8.067 -0.016 RESID 116 (F): N 117.059 117.059 121.821 -4.762 RESID 116 (F): HA 4.348 4.348 4.256 0.092 RESID 116 (F): CA 61.077 61.077 60.383 0.694 RESID 116 (F): CB 39.598 39.598 39.320 0.278 RESID 116 (F): H 8.168 8.168 8.741 -0.573 RESID 117 (V): N 107.857 107.857 115.183 -7.326 RESID 117 (V): HA 3.865 3.865 3.243 0.622 RESID 117 (V): CA 64.591 64.591 65.432 -0.841 RESID 117 (V): CB 30.573 30.573 30.632 -0.059 RESID 117 (V): H 7.080 7.080 8.022 -0.942 RESID 118 (T): N 117.382 117.382 117.809 -0.427 RESID 118 (T): HA 4.046 4.046 3.935 0.111 RESID 118 (T): CA 66.745 66.745 67.121 -0.376 RESID 118 (T): CB 68.185 68.185 68.404 -0.219 RESID 118 (T): H 8.465 8.465 8.073 0.392 RESID 119 (Q): N 121.900 121.900 121.130 0.770 RESID 119 (Q): HA 3.885 3.885 4.118 -0.233 RESID 119 (Q): CA 59.002 59.002 58.977 0.025 RESID 119 (Q): CB 27.611 27.611 28.382 -0.771 RESID 119 (Q): H 8.074 8.074 8.188 -0.114 RESID 120 (L): N 117.899 117.899 118.532 -0.633 RESID 120 (L): HA 3.835 3.835 3.906 -0.071 RESID 120 (L): CA 57.427 57.427 57.813 -0.386 RESID 120 (L): CB 42.234 42.234 41.274 0.960 RESID 120 (L): H 6.829 6.829 7.494 -0.665 RESID 121 (R): N 117.250 117.250 118.265 -1.015 RESID 121 (R): HA 3.920 3.920 4.115 -0.195 RESID 121 (R): CA 59.043 59.043 58.593 0.450 RESID 121 (R): CB 30.256 30.256 30.711 -0.455 RESID 121 (R): H 7.677 7.677 7.719 -0.042 RESID 122 (Y): N 111.508 111.508 120.868 -9.360 RESID 122 (Y): HA 4.640 4.640 3.891 0.749 RESID 122 (Y): CA 58.522 58.522 59.630 -1.108 RESID 122 (Y): CB 39.674 39.674 38.184 1.490 RESID 122 (Y): H 8.114 8.114 8.747 -0.633 RESID 123 (G): N 109.399 109.399 105.825 3.574 RESID 123 (G): CA 45.341 45.341 45.588 -0.247 RESID 123 (G): H 8.032 8.032 8.037 -0.005 RESID 124 (K): N 117.936 117.936 120.741 -2.805 RESID 124 (K): HA 4.352 4.352 4.124 0.228 RESID 124 (K): CA 55.200 55.200 57.047 -1.847 RESID 124 (K): CB 33.998 33.998 32.550 1.448 RESID 124 (K): H 7.402 7.402 7.557 -0.155 N HA C CA CB H RESID 4 (P): ----- -0.245 ----- 0.101 -0.191 ----- RESID 5 (H): ----- -0.088 ----- 0.785 -0.942 -1.254 RESID 6 (Q): ----- -0.018 ----- -0.909 0.914 ----- RESID 7 (E): 0.949 -0.141 ----- 0.406 -1.917 -0.012 RESID 8 (P): ----- -0.323 ----- 0.270 -0.891 ----- RESID 9 (K): 2.317 -0.047 ----- 0.445 -1.831 0.325 RESID 10 (P): ----- -0.351 ----- 0.285 0.124 ----- RESID 11 (G): -3.336 ----- ----- 0.004 ----- 0.348 RESID 12 (D): -1.322 0.087 ----- -0.113 1.759 0.290 RESID 13 (L): -5.162 0.143 ----- -0.843 -1.093 -0.267 RESID 14 (I): -3.584 -0.213 ----- -0.155 1.856 -0.097 RESID 15 (E): 0.915 -0.858 ----- -0.124 -0.177 -0.467 RESID 16 (I): 0.112 -0.274 ----- 0.895 -0.002 -0.013 RESID 17 (F): 0.433 -0.102 ----- 2.235 0.673 -0.311 RESID 18 (R): 3.357 0.545 ----- -1.115 -0.636 0.266 RESID 19 (L): -4.066 0.378 ----- 0.295 -1.567 -0.470 RESID 20 (G): 3.467 ----- ----- 0.940 ----- 0.239 RESID 21 (Y): -9.592 0.235 ----- -1.465 -0.605 -1.003 RESID 22 (E): -3.755 0.826 ----- -0.966 2.118 -0.566 RESID 23 (H): 3.905 0.556 ----- -0.926 0.721 0.223 RESID 24 (W): 5.656 -0.047 ----- -0.611 -2.103 -2.187 RESID 25 (A): -0.300 -0.410 ----- -0.663 -0.437 0.116 RESID 26 (L): -0.855 0.040 ----- 0.708 1.962 -0.141 RESID 27 (Y): -1.061 -0.002 ----- 1.468 -1.141 0.472 RESID 28 (I): -2.641 0.190 ----- 0.814 0.416 0.091 RESID 29 (G): ----- ----- ----- -1.485 ----- -1.016 RESID 30 (D): ----- -0.218 ----- 1.720 0.202 -0.850 RESID 31 (G): 19.173 ----- ----- 0.208 ----- 0.574 RESID 32 (Y): -0.356 0.014 ----- 0.382 1.621 0.324 RESID 33 (V): -3.480 0.228 ----- -2.006 -0.475 -0.111 RESID 34 (I): -2.919 0.314 ----- 0.336 0.706 0.069 RESID 35 (H): 1.689 -0.175 ----- -0.145 2.238 0.047 RESID 36 (L): 0.265 -0.549 ----- -0.151 -2.344 0.110 RESID 37 (A): -0.491 -0.525 ----- 0.405 0.382 -0.864 RESID 38 (P): ----- -0.739 ----- -0.439 -0.381 ----- RESID 39 (P): ----- -0.239 ----- -0.280 -0.528 ----- RESID 40 (S): 2.076 -0.227 ----- 1.451 -0.185 0.036 RESID 41 (E): 0.154 0.249 ----- 0.205 0.190 0.100 RESID 42 (Y): 1.084 0.356 ----- -1.780 0.854 0.153 RESID 43 (P): ----- -0.043 ----- 0.028 -0.910 ----- RESID 44 (G): -0.155 ----- ----- 1.062 ----- 0.218 RESID 45 (A): 0.936 -0.048 ----- 0.452 0.349 -0.312 RESID 46 (G): 0.982 ----- ----- 0.466 ----- 0.444 RESID 48 (S): 1.565 0.369 ----- ----- ----- -0.394 RESID 49 (S): ----- -0.148 ----- 1.460 -0.146 ----- RESID 50 (V): 1.928 0.296 ----- -1.132 3.052 -0.533 RESID 51 (F): 0.284 0.435 ----- -1.547 0.391 -0.265 RESID 52 (S): 4.442 0.121 -0.390 -0.526 0.719 -0.149 RESID 53 (V): 5.920 -0.510 ----- 2.740 -2.650 0.409 RESID 54 (L): 1.498 -0.495 ----- 1.131 -0.660 -0.093 RESID 55 (S): 5.446 0.068 ----- 1.839 -0.006 1.012 RESID 56 (N): ----- -0.090 ----- -0.371 -0.389 ----- RESID 57 (S): -0.152 0.138 ----- -0.163 0.729 -0.376 RESID 58 (A): 1.808 -0.089 ----- -0.066 1.468 -0.022 RESID 59 (E): -1.329 -0.025 ----- -0.499 0.103 -0.040 RESID 60 (V): -0.707 0.268 ----- 0.458 -0.040 -0.403 RESID 61 (K): 2.847 0.263 ----- 1.243 1.106 0.274 RESID 62 (R): 1.025 0.331 ----- -0.568 0.257 0.182 RESID 63 (E): -0.329 0.065 ----- 0.362 1.989 -0.116 RESID 64 (R): 1.474 -0.193 ----- 0.537 -1.263 0.421 RESID 65 (L): -1.908 -0.340 ----- -0.024 0.026 0.100 RESID 66 (E): -2.979 0.081 ----- 0.207 0.515 0.683 RESID 67 (D): 0.291 0.084 ----- -0.341 -0.122 -1.130 RESID 68 (V): 0.782 -0.104 ----- -0.497 0.475 -0.548 RESID 69 (V): 3.120 -0.492 ----- 3.272 1.693 0.085 RESID 70 (G): -1.566 ----- ----- 1.925 ----- 0.075 RESID 71 (G): -3.291 ----- ----- -0.196 ----- 0.127 RESID 72 (C): 1.582 -0.340 ----- 2.468 -1.217 -0.044 RESID 73 (C): -3.055 -0.282 ----- 0.696 -0.622 0.021 RESID 74 (Y): -1.870 0.014 ----- -1.026 1.338 -0.247 RESID 75 (R): -2.394 0.029 ----- -0.927 -0.383 -0.070 RESID 76 (V): 1.938 -0.040 ----- 0.952 0.183 -0.671 RESID 77 (N): -1.064 -0.018 ----- -1.073 -0.838 -0.278 RESID 78 (N): 0.438 0.517 ----- -0.715 -0.078 -0.119 RESID 79 (S): 0.855 -0.100 ----- 1.067 0.471 0.029 RESID 80 (L): -0.796 0.460 ----- -0.992 0.241 0.054 RESID 81 (D): 2.312 0.651 ----- 0.087 -0.763 0.465 RESID 82 (H): ----- -0.128 ----- 0.838 -0.676 ----- RESID 83 (E): 0.403 0.079 ----- -0.330 1.724 -0.198 RESID 84 (Y): 1.348 -0.016 ----- -1.158 1.364 0.103 RESID 85 (Q): 0.076 0.302 ----- -1.542 1.225 -0.596 RESID 86 (P): ----- 0.032 ----- -1.063 -0.215 ----- RESID 87 (R): -2.502 -0.393 ----- 2.638 -1.499 -0.083 RESID 88 (P): ----- -0.120 ----- 0.308 -0.088 ----- RESID 89 (V): -1.118 -0.169 ----- 2.175 -0.417 0.094 RESID 90 (E): -2.005 -0.073 ----- 0.572 -0.222 0.396 RESID 91 (V): -0.007 0.127 ----- -0.647 0.252 -0.563 RESID 92 (I): 0.950 -0.593 ----- 1.341 0.616 0.743 RESID 93 (I): -4.714 -0.023 ----- -0.755 -0.426 0.017 RESID 94 (S): -0.698 0.082 ----- 0.422 ----- -0.627 RESID 95 (S): -0.268 0.100 ----- -0.069 -0.210 -0.027 RESID 96 (A): -0.584 -0.176 ----- -0.070 1.638 -0.228 RESID 97 (K): -2.684 -0.186 ----- 1.069 0.292 0.059 RESID 98 (E): -1.156 0.052 ----- -0.257 0.154 -0.831 RESID 99 (M): -2.476 0.178 ----- -1.004 0.329 -0.858 RESID 100 (V): 0.853 -0.312 ----- 0.956 0.592 -0.989 RESID 101 (G): 1.351 ----- ----- -0.095 ----- 0.163 RESID 102 (Q): -1.028 -0.145 -0.150 0.993 -0.998 -0.044 RESID 103 (K): -1.808 0.075 ----- -0.558 -0.929 -0.159 RESID 104 (M): -1.673 -0.113 ----- 1.459 2.028 -0.409 RESID 105 (K): -1.203 0.126 ----- 0.658 0.172 -0.246 RESID 106 (Y): 2.034 0.020 ----- -2.279 0.747 0.185 RESID 107 (S): 1.505 ----- ----- -1.429 1.442 0.648 RESID 109 (V): ----- 0.063 ----- 0.113 0.539 ----- RESID 111 (R): ----- 0.281 ----- -0.561 -2.817 ----- RESID 113 (C): ----- 0.238 ----- -1.611 -0.713 ----- RESID 114 (E): 3.718 -0.089 ----- -0.301 2.797 -1.108 RESID 115 (H): -1.115 0.230 ----- -1.856 0.638 -0.016 RESID 116 (F): -4.762 0.092 ----- 0.694 0.278 -0.573 RESID 117 (V): -7.326 0.622 ----- -0.841 -0.059 -0.942 RESID 118 (T): -0.427 0.111 ----- -0.376 -0.219 0.392 RESID 119 (Q): 0.770 -0.233 ----- 0.025 -0.771 -0.114 RESID 120 (L): -0.633 -0.071 ----- -0.386 0.960 -0.665 RESID 121 (R): -1.015 -0.195 ----- 0.450 -0.455 -0.042 RESID 122 (Y): -9.360 0.749 ----- -1.108 1.490 -0.633 RESID 123 (G): 3.574 ----- ----- -0.247 ----- -0.005 RESID 124 (K): -2.805 0.228 ----- -1.847 1.448 -0.155 DATA CS_STAT_INFO N RMS: 3.345 ppm Count: 100 Average Difference: 0.150 +/- 3.358 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 125 Average Difference: -0.044 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.295 ppm Count: 2 Average Difference: 0.270 +/- 0.170 ppm DATA CS_STAT_INFO CA RMS: 1.075 ppm Count: 117 Average Difference: -0.067 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 1.121 ppm Count: 106 Average Difference: -0.139 +/- 1.118 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 103 Average Difference: 0.144 +/- 0.488 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (S): N 113.812 113.812 117.266 -3.454 RESID 3 (S): HA 4.697 4.697 4.762 -0.065 RESID 3 (S): CA 58.996 58.996 57.097 1.899 RESID 3 (S): CB 63.800 63.800 63.037 0.763 RESID 3 (S): H 7.587 7.587 8.317 -0.730 RESID 4 (P): HA 4.413 4.413 4.612 -0.199 RESID 4 (P): CA 63.354 63.354 63.182 0.172 RESID 4 (P): CB 31.900 31.900 32.371 -0.471 RESID 5 (H): HA 4.557 4.557 4.890 -0.333 RESID 5 (H): CA 56.230 56.230 55.830 0.400 RESID 5 (H): CB 30.500 30.500 32.431 -1.931 RESID 5 (H): H 6.984 6.984 8.584 -1.600 RESID 6 (Q): HA 4.288 4.288 4.580 -0.292 RESID 6 (Q): CA 55.174 55.174 55.372 -0.198 RESID 6 (Q): CB 30.042 30.042 31.137 -1.095 RESID 7 (E): N 124.477 124.477 121.638 2.839 RESID 7 (E): HA 4.489 4.489 4.705 -0.216 RESID 7 (E): CA 54.111 54.111 53.079 1.032 RESID 7 (E): CB 29.912 29.912 31.133 -1.221 RESID 7 (E): H 8.353 8.353 8.510 -0.157 RESID 8 (P): HA 4.344 4.344 4.505 -0.161 RESID 8 (P): CA 62.398 62.398 62.433 -0.035 RESID 8 (P): CB 31.400 31.400 32.514 -1.114 RESID 9 (K): N 122.328 122.328 119.957 2.371 RESID 9 (K): HA 4.873 4.873 4.789 0.084 RESID 9 (K): CA 53.151 53.151 52.821 0.330 RESID 9 (K): CB 32.139 32.139 33.582 -1.443 RESID 9 (K): H 9.336 9.336 8.961 0.375 RESID 10 (P): HA 3.923 3.923 4.338 -0.415 RESID 10 (P): CA 64.534 64.534 64.680 -0.146 RESID 10 (P): CB 31.629 31.629 31.485 0.144 RESID 11 (G): N 112.758 112.758 114.878 -2.120 RESID 11 (G): CA 45.182 45.182 44.942 0.240 RESID 11 (G): H 9.359 9.359 9.136 0.223 RESID 12 (D): N 120.500 120.500 122.077 -1.577 RESID 12 (D): HA 4.870 4.870 4.855 0.015 RESID 12 (D): CA 55.211 55.211 55.150 0.061 RESID 12 (D): CB 42.946 42.946 41.267 1.679 RESID 12 (D): H 8.277 8.277 8.075 0.202 RESID 13 (L): N 119.594 119.594 124.199 -4.605 RESID 13 (L): HA 4.977 4.977 4.813 0.164 RESID 13 (L): CA 53.989 53.989 54.709 -0.720 RESID 13 (L): CB 41.198 41.198 42.366 -1.168 RESID 13 (L): H 9.103 9.103 9.295 -0.192 RESID 14 (I): N 121.352 121.352 124.828 -3.476 RESID 14 (I): HA 4.610 4.610 4.739 -0.129 RESID 14 (I): CA 58.178 58.178 60.399 -2.221 RESID 14 (I): CB 39.213 39.213 39.523 -0.310 RESID 14 (I): H 9.221 9.221 9.394 -0.173 RESID 15 (E): N 129.555 129.555 127.870 1.685 RESID 15 (E): HA 3.218 3.218 4.215 -0.997 RESID 15 (E): CA 54.448 54.448 54.296 0.152 RESID 15 (E): CB 31.783 31.783 32.300 -0.517 RESID 15 (E): H 8.625 8.625 9.064 -0.439 RESID 16 (I): N 125.258 125.258 124.773 0.485 RESID 16 (I): HA 4.109 4.109 4.377 -0.268 RESID 16 (I): CA 60.500 60.500 59.577 0.923 RESID 16 (I): CB 40.401 40.401 40.104 0.297 RESID 16 (I): H 8.557 8.557 8.483 0.074 RESID 17 (F): N 127.058 127.058 126.059 0.999 RESID 17 (F): HA 4.502 4.502 4.485 0.017 RESID 17 (F): CA 58.939 58.939 56.785 2.154 RESID 17 (F): CB 37.496 37.496 36.831 0.665 RESID 17 (F): H 8.500 8.500 8.686 -0.186 RESID 18 (R): N 124.569 124.569 121.145 3.424 RESID 18 (R): HA 4.650 4.650 4.171 0.479 RESID 18 (R): CA 54.596 54.596 55.756 -1.160 RESID 18 (R): CB 30.206 30.206 30.970 -0.764 RESID 18 (R): H 7.686 7.686 7.348 0.338 RESID 19 (L): N 121.049 121.049 123.996 -2.947 RESID 19 (L): HA 4.424 4.424 4.151 0.273 RESID 19 (L): CA 56.123 56.123 55.794 0.329 RESID 19 (L): CB 40.296 40.296 42.056 -1.760 RESID 19 (L): H 8.103 8.103 8.499 -0.396 RESID 20 (G): N 115.623 115.623 110.381 5.242 RESID 20 (G): CA 45.736 45.736 46.283 -0.547 RESID 20 (G): H 8.686 8.686 8.972 -0.286 RESID 21 (Y): N 115.905 115.905 120.720 -4.815 RESID 21 (Y): HA 4.760 4.760 4.651 0.109 RESID 21 (Y): CA 56.507 56.507 56.797 -0.290 RESID 21 (Y): CB 38.631 38.631 41.180 -2.549 RESID 21 (Y): H 7.433 7.433 7.638 -0.205 RESID 22 (E): N 116.649 116.649 125.481 -8.832 RESID 22 (E): HA 5.160 5.160 4.214 0.946 RESID 22 (E): CA 56.255 56.255 56.637 -0.382 RESID 22 (E): CB 32.167 32.167 29.813 2.354 RESID 22 (E): H 8.139 8.139 8.485 -0.346 RESID 23 (H): N 122.171 122.171 118.257 3.914 RESID 23 (H): HA 5.588 5.588 4.869 0.719 RESID 23 (H): CA 54.161 54.161 54.689 -0.528 RESID 23 (H): CB 34.370 34.370 33.647 0.723 RESID 23 (H): H 8.943 8.943 8.522 0.421 RESID 24 (W): N 124.412 124.412 118.348 6.064 RESID 24 (W): HA 5.697 5.697 5.617 0.080 RESID 24 (W): CA 55.906 55.906 56.613 -0.707 RESID 24 (W): CB 33.156 33.156 35.297 -2.141 RESID 24 (W): H 6.764 6.764 8.825 -2.061 RESID 25 (A): N 121.149 121.149 121.469 -0.320 RESID 25 (A): HA 4.861 4.861 5.257 -0.396 RESID 25 (A): CA 50.352 50.352 51.038 -0.686 RESID 25 (A): CB 22.953 22.953 23.327 -0.374 RESID 25 (A): H 9.336 9.336 9.149 0.187 RESID 26 (L): N 122.472 122.472 123.784 -1.312 RESID 26 (L): HA 5.260 5.260 5.273 -0.013 RESID 26 (L): CA 53.641 53.641 52.888 0.753 RESID 26 (L): CB 45.421 45.421 43.564 1.857 RESID 26 (L): H 8.835 8.835 9.076 -0.241 RESID 27 (Y): N 128.215 128.215 128.949 -0.734 RESID 27 (Y): HA 4.752 4.752 4.571 0.181 RESID 27 (Y): CA 59.802 59.802 58.670 1.132 RESID 27 (Y): CB 38.670 38.670 39.986 -1.316 RESID 27 (Y): H 9.750 9.750 9.160 0.590 RESID 28 (I): N 119.796 119.796 121.621 -1.825 RESID 28 (I): HA 4.573 4.573 4.525 0.048 RESID 28 (I): CA 60.818 60.818 60.247 0.571 RESID 28 (I): CB 38.900 38.900 39.346 -0.446 RESID 28 (I): H 8.196 8.196 7.890 0.306 RESID 29 (G): CA 44.000 44.000 44.204 -0.204 RESID 29 (G): H 6.584 6.584 6.671 -0.087 RESID 30 (D): HA 4.422 4.422 4.321 0.101 RESID 30 (D): CA 55.640 55.640 55.100 0.540 RESID 30 (D): CB 40.253 40.253 40.283 -0.030 RESID 30 (D): H 6.837 6.837 8.806 -1.969 RESID 31 (G): N 124.953 124.953 103.372 21.581 RESID 31 (G): CA 45.538 45.538 45.309 0.229 RESID 31 (G): H 8.120 8.120 8.007 0.113 RESID 32 (Y): N 120.196 120.196 120.169 0.027 RESID 32 (Y): HA 4.930 4.930 5.116 -0.186 RESID 32 (Y): CA 58.788 58.788 58.136 0.652 RESID 32 (Y): CB 41.995 41.995 40.982 1.013 RESID 32 (Y): H 7.843 7.843 7.669 0.174 RESID 33 (V): N 109.892 109.892 114.562 -4.670 RESID 33 (V): HA 5.466 5.466 5.080 0.386 RESID 33 (V): CA 57.460 57.460 59.532 -2.071 RESID 33 (V): CB 35.157 35.157 35.870 -0.713 RESID 33 (V): H 9.242 9.242 9.303 -0.061 RESID 34 (I): N 119.424 119.424 121.009 -1.585 RESID 34 (I): HA 5.555 5.555 5.388 0.167 RESID 34 (I): CA 60.331 60.331 59.993 0.338 RESID 34 (I): CB 40.932 40.932 40.643 0.289 RESID 34 (I): H 9.084 9.084 8.975 0.109 RESID 35 (H): N 123.118 123.118 121.744 1.374 RESID 35 (H): HA 5.158 5.158 5.343 -0.185 RESID 35 (H): CA 54.218 54.218 54.633 -0.415 RESID 35 (H): CB 35.000 35.000 32.818 2.182 RESID 35 (H): H 9.110 9.110 9.175 -0.065 RESID 36 (L): N 123.704 123.704 121.755 1.949 RESID 36 (L): HA 4.084 4.084 4.396 -0.312 RESID 36 (L): CA 53.682 53.682 53.949 -0.267 RESID 36 (L): CB 41.631 41.631 44.035 -2.404 RESID 36 (L): H 8.991 8.991 8.594 0.397 RESID 37 (A): N 129.765 129.765 129.338 0.427 RESID 37 (A): HA 4.327 4.327 4.905 -0.578 RESID 37 (A): CA 49.698 49.698 48.742 0.956 RESID 37 (A): CB 19.428 19.428 19.957 -0.529 RESID 37 (A): H 8.050 8.050 8.617 -0.567 RESID 38 (P): HA 4.004 4.004 4.372 -0.368 RESID 38 (P): CA 60.800 60.800 60.445 0.355 RESID 38 (P): CB 30.528 30.528 31.086 -0.558 RESID 39 (P): HA 4.374 4.374 4.494 -0.120 RESID 39 (P): CA 62.900 62.900 62.796 0.104 RESID 39 (P): CB 32.000 32.000 32.373 -0.373 RESID 40 (S): N 114.906 114.906 118.276 -3.370 RESID 40 (S): HA 4.326 4.326 4.413 -0.087 RESID 40 (S): CA 58.700 58.700 58.798 -0.098 RESID 40 (S): CB 64.004 64.004 63.684 0.319 RESID 40 (S): H 8.184 8.184 8.394 -0.210 RESID 41 (E): N 121.221 121.221 119.730 1.491 RESID 41 (E): HA 4.261 4.261 4.242 0.019 RESID 41 (E): CA 56.424 56.424 55.923 0.501 RESID 41 (E): CB 30.514 30.514 30.878 -0.364 RESID 41 (E): H 8.401 8.401 7.653 0.748 RESID 42 (Y): N 121.900 121.900 122.175 -0.275 RESID 42 (Y): HA 4.780 4.780 4.886 -0.106 RESID 42 (Y): CA 55.700 55.700 56.439 -0.739 RESID 42 (Y): CB 38.400 38.400 38.173 0.227 RESID 42 (Y): H 8.117 8.117 8.225 -0.108 RESID 43 (P): HA 4.403 4.403 4.478 -0.075 RESID 43 (P): CA 63.480 63.480 62.910 0.570 RESID 43 (P): CB 31.800 31.800 33.141 -1.341 RESID 44 (G): N 109.030 109.030 110.795 -1.765 RESID 44 (G): CA 45.244 45.244 45.050 0.194 RESID 44 (G): H 8.001 8.001 8.435 -0.434 RESID 45 (A): N 123.500 123.500 126.295 -2.795 RESID 45 (A): HA 4.312 4.312 4.385 -0.073 RESID 45 (A): CA 52.853 52.853 51.871 0.982 RESID 45 (A): CB 19.322 19.322 19.383 -0.061 RESID 45 (A): H 8.082 8.082 8.275 -0.193 RESID 46 (G): N 108.151 108.151 107.494 0.657 RESID 46 (G): CA 45.460 45.460 45.501 -0.041 RESID 46 (G): H 8.408 8.408 7.864 0.544 RESID 48 (S): N 116.904 116.904 116.310 0.594 RESID 48 (S): HA 4.700 4.700 4.331 0.369 RESID 48 (S): H 8.044 8.044 8.603 -0.559 RESID 49 (S): HA 4.456 4.456 4.636 -0.179 RESID 49 (S): CA 58.713 58.713 60.713 -2.000 RESID 49 (S): CB 64.000 64.000 64.032 -0.032 RESID 50 (V): N 120.352 120.352 119.596 0.756 RESID 50 (V): HA 4.033 4.033 4.138 -0.105 RESID 50 (V): CA 62.816 62.816 64.466 -1.651 RESID 50 (V): CB 32.416 32.416 30.097 2.319 RESID 50 (V): H 7.890 7.890 8.397 -0.507 RESID 51 (F): N 121.600 121.600 120.913 0.687 RESID 51 (F): HA 4.576 4.576 4.202 0.374 RESID 51 (F): CA 58.198 58.198 60.878 -2.680 RESID 51 (F): CB 39.470 39.470 39.038 0.432 RESID 51 (F): H 7.989 7.989 8.090 -0.101 RESID 52 (S): N 116.521 116.521 114.187 2.334 RESID 52 (S): HA 4.429 4.429 4.395 0.034 RESID 52 (S): C 174.445 174.445 174.731 -0.286 RESID 52 (S): CA 58.365 58.365 59.840 -1.476 RESID 52 (S): CB 64.018 64.018 64.754 -0.736 RESID 52 (S): H 8.018 8.018 7.917 0.101 RESID 53 (V): N 120.571 120.571 122.802 -2.231 RESID 53 (V): HA 4.103 4.103 4.237 -0.134 RESID 53 (V): CA 62.979 62.979 61.335 1.644 RESID 53 (V): CB 32.416 32.416 29.812 2.604 RESID 53 (V): H 7.959 7.959 8.472 -0.513 RESID 54 (L): N 123.703 123.703 125.269 -1.566 RESID 54 (L): HA 4.366 4.366 4.384 -0.018 RESID 54 (L): CA 55.500 55.500 55.800 -0.299 RESID 54 (L): CB 42.293 42.293 42.690 -0.397 RESID 54 (L): H 8.095 8.095 7.377 0.718 RESID 55 (S): N 115.309 115.309 114.976 0.333 RESID 55 (S): HA 4.399 4.399 4.283 0.116 RESID 55 (S): CA 58.365 58.365 59.806 -1.441 RESID 55 (S): CB 64.110 64.110 63.060 1.050 RESID 55 (S): H 8.063 8.063 8.220 -0.157 RESID 56 (N): HA 4.918 4.918 4.978 -0.059 RESID 56 (N): CA 53.151 53.151 52.769 0.382 RESID 56 (N): CB 39.339 39.339 39.758 -0.419 RESID 57 (S): N 115.102 115.102 116.128 -1.026 RESID 57 (S): HA 4.694 4.694 4.497 0.197 RESID 57 (S): CA 58.307 58.307 58.148 0.160 RESID 57 (S): CB 64.838 64.838 64.184 0.654 RESID 57 (S): H 8.065 8.065 7.625 0.440 RESID 58 (A): N 125.610 125.610 123.268 2.342 RESID 58 (A): HA 4.494 4.494 4.623 -0.129 RESID 58 (A): CA 51.281 51.281 50.985 0.296 RESID 58 (A): CB 22.479 22.479 20.769 1.710 RESID 58 (A): H 8.548 8.548 8.561 -0.013 RESID 59 (E): N 120.190 120.190 119.596 0.594 RESID 59 (E): HA 5.033 5.033 5.028 0.005 RESID 59 (E): CA 54.004 54.004 54.187 -0.183 RESID 59 (E): CB 34.292 34.292 34.327 -0.035 RESID 59 (E): H 8.116 8.116 8.394 -0.278 RESID 60 (V): N 125.380 125.380 125.907 -0.527 RESID 60 (V): HA 4.338 4.338 3.906 0.432 RESID 60 (V): CA 62.784 62.784 63.236 -0.452 RESID 60 (V): CB 30.756 30.756 31.201 -0.445 RESID 60 (V): H 8.531 8.531 8.901 -0.370 RESID 61 (K): N 129.548 129.548 127.140 2.408 RESID 61 (K): HA 4.900 4.900 4.709 0.191 RESID 61 (K): CA 55.584 55.584 54.149 1.435 RESID 61 (K): CB 38.034 38.034 37.170 0.864 RESID 61 (K): H 9.068 9.068 8.660 0.408 RESID 62 (R): N 123.653 123.653 123.947 -0.294 RESID 62 (R): HA 5.702 5.702 5.044 0.658 RESID 62 (R): CA 54.386 54.386 55.800 -1.414 RESID 62 (R): CB 31.958 31.958 31.514 0.444 RESID 62 (R): H 8.749 8.749 8.610 0.139 RESID 63 (E): N 125.033 125.033 127.039 -2.006 RESID 63 (E): HA 4.998 4.998 4.744 0.254 RESID 63 (E): CA 54.878 54.878 54.810 0.068 RESID 63 (E): CB 36.983 36.983 33.523 3.460 RESID 63 (E): H 8.973 8.973 9.272 -0.299 RESID 64 (R): N 121.855 121.855 122.614 -0.759 RESID 64 (R): HA 3.900 3.900 3.913 -0.013 RESID 64 (R): CA 56.900 56.900 56.724 0.176 RESID 64 (R): CB 29.546 29.546 30.184 -0.638 RESID 64 (R): H 9.273 9.273 8.715 0.558 RESID 65 (L): N 124.611 124.611 126.542 -1.931 RESID 65 (L): HA 3.570 3.570 3.852 -0.282 RESID 65 (L): CA 59.010 59.010 59.060 -0.050 RESID 65 (L): CB 41.723 41.723 41.635 0.088 RESID 65 (L): H 8.823 8.823 8.690 0.133 RESID 66 (E): N 115.188 115.188 117.757 -2.569 RESID 66 (E): HA 3.835 3.835 3.751 0.084 RESID 66 (E): CA 59.654 59.654 59.431 0.223 RESID 66 (E): CB 29.160 29.160 28.583 0.577 RESID 66 (E): H 9.360 9.360 8.718 0.642 RESID 67 (D): N 118.590 118.590 118.238 0.352 RESID 67 (D): HA 4.460 4.460 4.363 0.097 RESID 67 (D): CA 56.567 56.567 56.653 -0.086 RESID 67 (D): CB 40.670 40.670 40.691 -0.021 RESID 67 (D): H 6.806 6.806 8.030 -1.224 RESID 68 (V): N 119.985 119.985 118.846 1.139 RESID 68 (V): HA 3.616 3.616 3.634 -0.018 RESID 68 (V): CA 65.070 65.070 65.088 -0.018 RESID 68 (V): CB 32.167 32.167 31.769 0.398 RESID 68 (V): H 7.414 7.414 7.768 -0.354 RESID 69 (V): N 116.972 116.972 113.124 3.848 RESID 69 (V): HA 3.502 3.502 4.039 -0.537 RESID 69 (V): CA 65.337 65.337 62.112 3.225 RESID 69 (V): CB 32.036 32.036 30.993 1.043 RESID 69 (V): H 8.261 8.261 8.065 0.196 RESID 70 (G): N 107.311 107.311 109.278 -1.967 RESID 70 (G): CA 47.610 47.610 45.615 1.995 RESID 70 (G): H 7.395 7.395 7.501 -0.106 RESID 71 (G): N 110.582 110.582 114.241 -3.659 RESID 71 (G): CA 45.176 45.176 45.320 -0.144 RESID 71 (G): H 8.831 8.831 8.705 0.126 RESID 72 (C): N 118.742 118.742 117.029 1.713 RESID 72 (C): HA 4.498 4.498 4.799 -0.301 RESID 72 (C): CA 60.154 60.154 57.986 2.168 RESID 72 (C): CB 29.295 29.295 30.601 -1.306 RESID 72 (C): H 7.613 7.613 7.720 -0.107 RESID 73 (C): N 120.205 120.205 120.892 -0.687 RESID 73 (C): HA 4.531 4.531 4.772 -0.241 RESID 73 (C): CA 59.792 59.792 59.371 0.421 RESID 73 (C): CB 28.046 28.046 29.524 -1.478 RESID 73 (C): H 9.007 9.007 9.104 -0.097 RESID 74 (Y): N 119.008 119.008 122.270 -3.262 RESID 74 (Y): HA 5.597 5.597 5.531 0.066 RESID 74 (Y): CA 55.590 55.590 55.971 -0.381 RESID 74 (Y): CB 41.876 41.876 41.747 0.129 RESID 74 (Y): H 8.141 8.141 8.481 -0.340 RESID 75 (R): N 115.457 115.457 118.374 -2.917 RESID 75 (R): HA 4.639 4.639 4.687 -0.048 RESID 75 (R): CA 53.995 53.995 53.492 0.503 RESID 75 (R): CB 33.235 33.235 35.450 -2.215 RESID 75 (R): H 9.008 9.008 8.791 0.217 RESID 76 (V): N 123.071 123.071 120.975 2.096 RESID 76 (V): HA 4.563 4.563 4.497 0.066 RESID 76 (V): CA 62.968 62.968 62.376 0.592 RESID 76 (V): CB 31.965 31.965 32.297 -0.332 RESID 76 (V): H 8.511 8.511 9.254 -0.743 RESID 77 (N): N 126.125 126.125 126.902 -0.777 RESID 77 (N): HA 4.855 4.855 4.875 -0.020 RESID 77 (N): CA 52.072 52.072 52.594 -0.522 RESID 77 (N): CB 38.640 38.640 39.001 -0.361 RESID 77 (N): H 8.824 8.824 9.190 -0.366 RESID 78 (N): N 124.269 124.269 123.508 0.761 RESID 78 (N): HA 5.346 5.346 4.807 0.539 RESID 78 (N): CA 52.124 52.124 53.118 -0.994 RESID 78 (N): CB 36.948 36.948 36.973 -0.025 RESID 78 (N): H 8.685 8.685 8.837 -0.152 RESID 79 (S): N 117.959 117.959 117.065 0.894 RESID 79 (S): HA 4.112 4.112 4.258 -0.146 RESID 79 (S): CA 62.669 62.669 61.175 1.494 RESID 79 (S): CB 63.727 63.727 63.514 0.213 RESID 79 (S): H 8.109 8.109 8.147 -0.038 RESID 80 (L): N 121.272 121.272 121.168 0.104 RESID 80 (L): HA 4.470 4.470 4.258 0.212 RESID 80 (L): CA 55.542 55.542 55.538 0.004 RESID 80 (L): CB 41.500 41.500 41.306 0.194 RESID 80 (L): H 7.947 7.947 8.063 -0.116 RESID 81 (D): N 121.692 121.692 120.084 1.608 RESID 81 (D): HA 5.090 5.090 4.448 0.642 RESID 81 (D): CA 56.604 56.604 56.829 -0.225 RESID 81 (D): CB 40.300 40.300 41.074 -0.774 RESID 81 (D): H 8.294 8.294 7.749 0.545 RESID 82 (H): HA 4.455 4.455 4.516 -0.061 RESID 82 (H): CA 57.900 57.900 57.985 -0.085 RESID 82 (H): CB 29.766 29.766 30.562 -0.796 RESID 83 (E): N 118.940 118.940 118.102 0.838 RESID 83 (E): HA 4.153 4.153 4.058 0.095 RESID 83 (E): CA 56.870 56.870 56.898 -0.028 RESID 83 (E): CB 32.422 32.422 31.134 1.288 RESID 83 (E): H 7.476 7.476 7.805 -0.329 RESID 84 (Y): N 119.225 119.225 118.350 0.875 RESID 84 (Y): HA 4.766 4.766 4.820 -0.054 RESID 84 (Y): CA 54.923 54.923 56.299 -1.376 RESID 84 (Y): CB 41.224 41.224 40.111 1.113 RESID 84 (Y): H 8.207 8.207 8.067 0.140 RESID 85 (Q): N 119.667 119.667 120.133 -0.466 RESID 85 (Q): HA 4.798 4.798 4.451 0.347 RESID 85 (Q): CA 53.203 53.203 54.605 -1.402 RESID 85 (Q): CB 29.366 29.366 28.379 0.987 RESID 85 (Q): H 8.264 8.264 8.595 -0.331 RESID 86 (P): HA 4.422 4.422 4.433 -0.011 RESID 86 (P): CA 62.611 62.611 63.326 -0.715 RESID 86 (P): CB 31.850 31.850 32.095 -0.245 RESID 87 (R): N 121.150 121.150 123.989 -2.839 RESID 87 (R): HA 4.405 4.405 4.770 -0.365 RESID 87 (R): CA 55.600 55.600 52.838 2.762 RESID 87 (R): CB 29.301 29.301 29.967 -0.666 RESID 87 (R): H 8.254 8.254 8.431 -0.177 RESID 88 (P): HA 4.447 4.447 4.518 -0.071 RESID 88 (P): CA 62.979 62.979 62.660 0.320 RESID 88 (P): CB 32.270 32.270 32.089 0.181 RESID 89 (V): N 125.682 125.682 126.836 -1.154 RESID 89 (V): HA 3.501 3.501 3.633 -0.132 RESID 89 (V): CA 67.411 67.411 65.472 1.939 RESID 89 (V): CB 31.635 31.635 32.264 -0.629 RESID 89 (V): H 8.678 8.678 8.589 0.089 RESID 90 (E): N 117.092 117.092 118.622 -1.530 RESID 90 (E): HA 4.027 4.027 4.077 -0.050 RESID 90 (E): CA 60.015 60.015 59.425 0.590 RESID 90 (E): CB 28.633 28.633 28.797 -0.164 RESID 90 (E): H 9.318 9.318 8.892 0.426 RESID 91 (V): N 119.967 119.967 120.195 -0.228 RESID 91 (V): HA 3.864 3.864 3.721 0.143 RESID 91 (V): CA 65.000 65.000 65.746 -0.746 RESID 91 (V): CB 31.901 31.901 31.673 0.228 RESID 91 (V): H 7.153 7.153 7.756 -0.603 RESID 92 (I): N 122.669 122.669 121.543 1.126 RESID 92 (I): HA 3.310 3.310 3.888 -0.578 RESID 92 (I): CA 66.711 66.711 65.427 1.284 RESID 92 (I): CB 38.563 38.563 37.952 0.611 RESID 92 (I): H 8.004 8.004 7.298 0.706 RESID 93 (I): N 115.049 115.049 119.675 -4.626 RESID 93 (I): HA 3.532 3.532 3.575 -0.043 RESID 93 (I): CA 65.085 65.085 65.763 -0.678 RESID 93 (I): CB 37.163 37.163 37.611 -0.448 RESID 93 (I): H 8.305 8.305 8.309 -0.004 RESID 94 (S): N 115.196 115.196 115.872 -0.676 RESID 94 (S): HA 4.101 4.101 4.007 0.094 RESID 94 (S): CA 62.300 62.300 61.785 0.515 RESID 94 (S): H 7.927 7.927 8.509 -0.583 RESID 95 (S): N 117.891 117.891 117.829 0.062 RESID 95 (S): HA 4.209 4.209 4.037 0.172 RESID 95 (S): CA 62.100 62.100 61.403 0.697 RESID 95 (S): CB 62.714 62.714 63.008 -0.294 RESID 95 (S): H 8.174 8.174 8.186 -0.012 RESID 96 (A): N 123.830 123.830 124.189 -0.359 RESID 96 (A): HA 3.891 3.891 4.086 -0.195 RESID 96 (A): CA 55.276 55.276 55.452 -0.175 RESID 96 (A): CB 19.948 19.948 18.278 1.670 RESID 96 (A): H 8.110 8.110 8.254 -0.144 RESID 97 (K): N 115.893 115.893 117.468 -1.575 RESID 97 (K): HA 3.808 3.808 3.981 -0.173 RESID 97 (K): CA 60.349 60.349 59.506 0.843 RESID 97 (K): CB 32.698 32.698 32.401 0.297 RESID 97 (K): H 8.218 8.218 8.188 0.030 RESID 98 (E): N 117.006 117.006 116.748 0.258 RESID 98 (E): HA 4.140 4.140 4.122 0.018 RESID 98 (E): CA 58.222 58.222 58.015 0.207 RESID 98 (E): CB 29.776 29.776 29.762 0.014 RESID 98 (E): H 7.474 7.474 8.089 -0.615 RESID 99 (M): N 114.572 114.572 117.180 -2.608 RESID 99 (M): HA 4.533 4.533 4.381 0.152 RESID 99 (M): CA 55.292 55.292 55.781 -0.489 RESID 99 (M): CB 33.777 33.777 33.385 0.392 RESID 99 (M): H 7.378 7.378 8.149 -0.771 RESID 100 (V): N 119.104 119.104 118.392 0.712 RESID 100 (V): HA 3.266 3.266 3.604 -0.338 RESID 100 (V): CA 66.047 66.047 65.007 1.040 RESID 100 (V): CB 31.325 31.325 30.941 0.384 RESID 100 (V): H 7.056 7.056 8.116 -1.060 RESID 101 (G): N 116.779 116.779 114.659 2.120 RESID 101 (G): CA 44.651 44.651 44.821 -0.170 RESID 101 (G): H 8.979 8.979 8.876 0.103 RESID 102 (Q): N 119.990 119.990 120.578 -0.588 RESID 102 (Q): HA 4.197 4.197 4.382 -0.185 RESID 102 (Q): C 174.994 174.994 175.429 -0.435 RESID 102 (Q): CA 56.663 56.663 55.297 1.367 RESID 102 (Q): CB 28.936 28.936 30.089 -1.153 RESID 102 (Q): H 8.103 8.103 7.972 0.131 RESID 103 (K): N 120.261 120.261 122.950 -2.689 RESID 103 (K): HA 5.266 5.266 5.114 0.152 RESID 103 (K): CA 54.642 54.642 55.681 -1.039 RESID 103 (K): CB 34.196 34.196 34.497 -0.301 RESID 103 (K): H 8.310 8.310 8.438 -0.128 RESID 104 (M): N 119.868 119.868 119.837 0.031 RESID 104 (M): HA 4.692 4.692 4.824 -0.132 RESID 104 (M): CA 54.276 54.276 54.502 -0.226 RESID 104 (M): CB 36.831 36.831 37.786 -0.955 RESID 104 (M): H 8.556 8.556 8.888 -0.332 RESID 105 (K): N 120.932 120.932 119.743 1.189 RESID 105 (K): HA 4.366 4.366 4.255 0.111 RESID 105 (K): CA 57.100 57.100 56.811 0.289 RESID 105 (K): CB 32.890 32.890 33.319 -0.429 RESID 105 (K): H 8.257 8.257 8.328 -0.071 RESID 106 (Y): N 122.600 122.600 117.133 5.467 RESID 106 (Y): HA 4.418 4.418 4.750 -0.332 RESID 106 (Y): CA 56.726 56.726 57.253 -0.527 RESID 106 (Y): CB 38.561 38.561 41.191 -2.630 RESID 106 (Y): H 8.378 8.378 8.101 0.277 RESID 107 (S): N 116.904 116.904 117.030 -0.126 RESID 107 (S): CA 56.717 56.717 60.484 -3.767 RESID 107 (S): CB 63.983 63.983 62.120 1.863 RESID 107 (S): H 8.044 8.044 7.591 0.453 RESID 109 (V): HA 4.013 4.013 4.221 -0.208 RESID 109 (V): CA 64.307 64.307 61.960 2.347 RESID 109 (V): CB 32.000 32.000 34.414 -2.414 RESID 111 (R): HA 4.372 4.372 3.692 0.680 RESID 111 (R): CA 57.100 57.100 57.324 -0.224 RESID 111 (R): CB 28.110 28.110 30.263 -2.153 RESID 113 (C): HA 4.488 4.488 4.250 0.238 RESID 113 (C): CA 61.609 61.609 64.290 -2.681 RESID 113 (C): CB 26.800 26.800 28.048 -1.248 RESID 114 (E): N 125.287 125.287 120.782 4.505 RESID 114 (E): HA 3.439 3.439 3.239 0.200 RESID 114 (E): CA 58.669 58.669 59.152 -0.483 RESID 114 (E): CB 30.058 30.058 28.589 1.469 RESID 114 (E): H 7.720 7.720 8.041 -0.321 RESID 115 (H): N 119.008 119.008 119.966 -0.958 RESID 115 (H): HA 4.397 4.397 4.232 0.165 RESID 115 (H): CA 58.460 58.460 58.856 -0.396 RESID 115 (H): CB 30.061 30.061 29.570 0.491 RESID 115 (H): H 8.051 8.051 8.316 -0.265 RESID 116 (F): N 117.059 117.059 120.829 -3.770 RESID 116 (F): HA 4.348 4.348 4.047 0.301 RESID 116 (F): CA 61.077 61.077 60.566 0.511 RESID 116 (F): CB 39.598 39.598 38.909 0.689 RESID 116 (F): H 8.168 8.168 8.298 -0.130 RESID 117 (V): N 107.857 107.857 114.774 -6.917 RESID 117 (V): HA 3.865 3.865 3.061 0.804 RESID 117 (V): CA 64.591 64.591 65.017 -0.426 RESID 117 (V): CB 30.573 30.573 31.438 -0.865 RESID 117 (V): H 7.080 7.080 7.431 -0.351 RESID 118 (T): N 117.382 117.382 113.601 3.781 RESID 118 (T): HA 4.046 4.046 3.848 0.198 RESID 118 (T): CA 66.745 66.745 65.778 0.967 RESID 118 (T): CB 68.185 68.185 68.504 -0.319 RESID 118 (T): H 8.465 8.465 7.971 0.494 RESID 119 (Q): N 121.900 121.900 120.560 1.340 RESID 119 (Q): HA 3.885 3.885 4.070 -0.185 RESID 119 (Q): CA 59.002 59.002 58.416 0.586 RESID 119 (Q): CB 27.611 27.611 28.269 -0.658 RESID 119 (Q): H 8.074 8.074 7.554 0.520 RESID 120 (L): N 117.899 117.899 118.510 -0.611 RESID 120 (L): HA 3.835 3.835 4.017 -0.182 RESID 120 (L): CA 57.427 57.427 57.190 0.237 RESID 120 (L): CB 42.234 42.234 41.441 0.792 RESID 120 (L): H 6.829 6.829 7.253 -0.424 RESID 121 (R): N 117.250 117.250 118.868 -1.618 RESID 121 (R): HA 3.920 3.920 4.050 -0.130 RESID 121 (R): CA 59.043 59.043 58.529 0.514 RESID 121 (R): CB 30.256 30.256 30.489 -0.233 RESID 121 (R): H 7.677 7.677 7.483 0.194 RESID 122 (Y): N 111.508 111.508 118.155 -6.647 RESID 122 (Y): HA 4.640 4.640 4.053 0.587 RESID 122 (Y): CA 58.522 58.522 59.721 -1.199 RESID 122 (Y): CB 39.674 39.674 39.014 0.660 RESID 122 (Y): H 8.114 8.114 8.103 0.011 RESID 123 (G): N 109.399 109.399 105.651 3.748 RESID 123 (G): CA 45.341 45.341 45.290 0.051 RESID 123 (G): H 8.032 8.032 8.116 -0.084 RESID 124 (K): N 117.936 117.936 118.203 -0.267 RESID 124 (K): HA 4.352 4.352 3.781 0.571 RESID 124 (K): CA 55.200 55.200 57.163 -1.963 RESID 124 (K): CB 33.998 33.998 30.204 3.794 RESID 124 (K): H 7.402 7.402 7.545 -0.143 N HA C CA CB H RESID 4 (P): ----- -0.199 ----- 0.172 -0.471 ----- RESID 5 (H): ----- -0.333 ----- 0.400 -1.931 -1.600 RESID 6 (Q): ----- -0.292 ----- -0.198 -1.095 ----- RESID 7 (E): 2.839 -0.216 ----- 1.032 -1.221 -0.157 RESID 8 (P): ----- -0.161 ----- -0.035 -1.114 ----- RESID 9 (K): 2.371 0.084 ----- 0.330 -1.443 0.375 RESID 10 (P): ----- -0.415 ----- -0.146 0.144 ----- RESID 11 (G): -2.120 ----- ----- 0.240 ----- 0.223 RESID 12 (D): -1.577 0.015 ----- 0.061 1.679 0.202 RESID 13 (L): -4.605 0.164 ----- -0.720 -1.168 -0.192 RESID 14 (I): -3.476 -0.129 ----- -2.221 -0.310 -0.173 RESID 15 (E): 1.685 -0.997 ----- 0.152 -0.517 -0.439 RESID 16 (I): 0.485 -0.268 ----- 0.923 0.297 0.074 RESID 17 (F): 0.999 0.017 ----- 2.154 0.665 -0.186 RESID 18 (R): 3.424 0.479 ----- -1.160 -0.764 0.338 RESID 19 (L): -2.947 0.273 ----- 0.329 -1.760 -0.396 RESID 20 (G): 5.242 ----- ----- -0.547 ----- -0.286 RESID 21 (Y): -4.815 0.109 ----- -0.290 -2.549 -0.205 RESID 22 (E): -8.832 0.946 ----- -0.382 2.354 -0.346 RESID 23 (H): 3.914 0.719 ----- -0.528 0.723 0.421 RESID 24 (W): 6.064 0.080 ----- -0.707 -2.141 -2.061 RESID 25 (A): -0.320 -0.396 ----- -0.686 -0.374 0.187 RESID 26 (L): -1.312 -0.013 ----- 0.753 1.857 -0.241 RESID 27 (Y): -0.734 0.181 ----- 1.132 -1.316 0.590 RESID 28 (I): -1.825 0.048 ----- 0.571 -0.446 0.306 RESID 29 (G): ----- ----- ----- -0.204 ----- -0.087 RESID 30 (D): ----- 0.101 ----- 0.540 -0.030 -1.969 RESID 31 (G): 21.581 ----- ----- 0.229 ----- 0.113 RESID 32 (Y): 0.027 -0.186 ----- 0.652 1.013 0.174 RESID 33 (V): -4.670 0.386 ----- -2.071 -0.713 -0.061 RESID 34 (I): -1.585 0.167 ----- 0.338 0.289 0.109 RESID 35 (H): 1.374 -0.185 ----- -0.415 2.182 -0.065 RESID 36 (L): 1.949 -0.312 ----- -0.267 -2.404 0.397 RESID 37 (A): 0.427 -0.578 ----- 0.956 -0.529 -0.567 RESID 38 (P): ----- -0.368 ----- 0.355 -0.558 ----- RESID 39 (P): ----- -0.120 ----- 0.104 -0.373 ----- RESID 40 (S): -3.370 -0.087 ----- -0.098 0.319 -0.210 RESID 41 (E): 1.491 0.019 ----- 0.501 -0.364 0.748 RESID 42 (Y): -0.275 -0.106 ----- -0.739 0.227 -0.108 RESID 43 (P): ----- -0.075 ----- 0.570 -1.341 ----- RESID 44 (G): -1.765 ----- ----- 0.194 ----- -0.434 RESID 45 (A): -2.795 -0.073 ----- 0.982 -0.061 -0.193 RESID 46 (G): 0.657 ----- ----- -0.041 ----- 0.544 RESID 48 (S): 0.594 0.369 ----- ----- ----- -0.559 RESID 49 (S): ----- -0.179 ----- -2.000 -0.032 ----- RESID 50 (V): 0.756 -0.105 ----- -1.651 2.319 -0.507 RESID 51 (F): 0.687 0.374 ----- -2.680 0.432 -0.101 RESID 52 (S): 2.334 0.034 -0.286 -1.476 -0.736 0.101 RESID 53 (V): -2.231 -0.134 ----- 1.644 2.604 -0.513 RESID 54 (L): -1.566 -0.018 ----- -0.299 -0.397 0.718 RESID 55 (S): 0.333 0.116 ----- -1.441 1.050 -0.157 RESID 56 (N): ----- -0.059 ----- 0.382 -0.419 ----- RESID 57 (S): -1.026 0.197 ----- 0.160 0.654 0.440 RESID 58 (A): 2.342 -0.129 ----- 0.296 1.710 -0.013 RESID 59 (E): 0.594 0.005 ----- -0.183 -0.035 -0.278 RESID 60 (V): -0.527 0.432 ----- -0.452 -0.445 -0.370 RESID 61 (K): 2.408 0.191 ----- 1.435 0.864 0.408 RESID 62 (R): -0.294 0.658 ----- -1.414 0.444 0.139 RESID 63 (E): -2.006 0.254 ----- 0.068 3.460 -0.299 RESID 64 (R): -0.759 -0.013 ----- 0.176 -0.638 0.558 RESID 65 (L): -1.931 -0.282 ----- -0.050 0.088 0.133 RESID 66 (E): -2.569 0.084 ----- 0.223 0.577 0.642 RESID 67 (D): 0.352 0.097 ----- -0.086 -0.021 -1.224 RESID 68 (V): 1.139 -0.018 ----- -0.018 0.398 -0.354 RESID 69 (V): 3.848 -0.537 ----- 3.225 1.043 0.196 RESID 70 (G): -1.967 ----- ----- 1.995 ----- -0.106 RESID 71 (G): -3.659 ----- ----- -0.144 ----- 0.126 RESID 72 (C): 1.713 -0.301 ----- 2.168 -1.306 -0.107 RESID 73 (C): -0.687 -0.241 ----- 0.421 -1.478 -0.097 RESID 74 (Y): -3.262 0.066 ----- -0.381 0.129 -0.340 RESID 75 (R): -2.917 -0.048 ----- 0.503 -2.215 0.217 RESID 76 (V): 2.096 0.066 ----- 0.592 -0.332 -0.743 RESID 77 (N): -0.777 -0.020 ----- -0.522 -0.361 -0.366 RESID 78 (N): 0.761 0.539 ----- -0.994 -0.025 -0.152 RESID 79 (S): 0.894 -0.146 ----- 1.494 0.213 -0.038 RESID 80 (L): 0.104 0.212 ----- 0.004 0.194 -0.116 RESID 81 (D): 1.608 0.642 ----- -0.225 -0.774 0.545 RESID 82 (H): ----- -0.061 ----- -0.085 -0.796 ----- RESID 83 (E): 0.838 0.095 ----- -0.028 1.288 -0.329 RESID 84 (Y): 0.875 -0.054 ----- -1.376 1.113 0.140 RESID 85 (Q): -0.466 0.347 ----- -1.402 0.987 -0.331 RESID 86 (P): ----- -0.011 ----- -0.715 -0.245 ----- RESID 87 (R): -2.839 -0.365 ----- 2.762 -0.666 -0.177 RESID 88 (P): ----- -0.071 ----- 0.320 0.181 ----- RESID 89 (V): -1.154 -0.132 ----- 1.939 -0.629 0.089 RESID 90 (E): -1.530 -0.050 ----- 0.590 -0.164 0.426 RESID 91 (V): -0.228 0.143 ----- -0.746 0.228 -0.603 RESID 92 (I): 1.126 -0.578 ----- 1.284 0.611 0.706 RESID 93 (I): -4.626 -0.043 ----- -0.678 -0.448 -0.004 RESID 94 (S): -0.676 0.094 ----- 0.515 ----- -0.583 RESID 95 (S): 0.062 0.172 ----- 0.697 -0.294 -0.012 RESID 96 (A): -0.359 -0.195 ----- -0.175 1.670 -0.144 RESID 97 (K): -1.575 -0.173 ----- 0.843 0.297 0.030 RESID 98 (E): 0.258 0.018 ----- 0.207 0.014 -0.615 RESID 99 (M): -2.608 0.152 ----- -0.489 0.392 -0.771 RESID 100 (V): 0.712 -0.338 ----- 1.040 0.384 -1.060 RESID 101 (G): 2.120 ----- ----- -0.170 ----- 0.103 RESID 102 (Q): -0.588 -0.185 -0.435 1.367 -1.153 0.131 RESID 103 (K): -2.689 0.152 ----- -1.039 -0.301 -0.128 RESID 104 (M): 0.031 -0.132 ----- -0.226 -0.955 -0.332 RESID 105 (K): 1.189 0.111 ----- 0.289 -0.429 -0.071 RESID 106 (Y): 5.467 -0.332 ----- -0.527 -2.630 0.277 RESID 107 (S): -0.126 ----- ----- -3.767 1.863 0.453 RESID 109 (V): ----- -0.208 ----- 2.347 -2.414 ----- RESID 111 (R): ----- 0.680 ----- -0.224 -2.153 ----- RESID 113 (C): ----- 0.238 ----- -2.681 -1.248 ----- RESID 114 (E): 4.505 0.200 ----- -0.483 1.469 -0.321 RESID 115 (H): -0.958 0.165 ----- -0.396 0.491 -0.265 RESID 116 (F): -3.770 0.301 ----- 0.511 0.689 -0.130 RESID 117 (V): -6.917 0.804 ----- -0.426 -0.865 -0.351 RESID 118 (T): 3.781 0.198 ----- 0.967 -0.319 0.494 RESID 119 (Q): 1.340 -0.185 ----- 0.586 -0.658 0.520 RESID 120 (L): -0.611 -0.182 ----- 0.237 0.792 -0.424 RESID 121 (R): -1.618 -0.130 ----- 0.514 -0.233 0.194 RESID 122 (Y): -6.647 0.587 ----- -1.199 0.660 0.011 RESID 123 (G): 3.748 ----- ----- 0.051 ----- -0.084 RESID 124 (K): -0.267 0.571 ----- -1.963 3.794 -0.143 DATA CS_STAT_INFO N RMS: 3.400 ppm Count: 100 Average Difference: 0.138 +/- 3.414 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 125 Average Difference: -0.064 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.368 ppm Count: 2 Average Difference: 0.360 +/- 0.105 ppm DATA CS_STAT_INFO CA RMS: 1.090 ppm Count: 117 Average Difference: -0.027 +/- 1.095 ppm DATA CS_STAT_INFO CB RMS: 1.203 ppm Count: 106 Average Difference: 0.049 +/- 1.208 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 103 Average Difference: 0.111 +/- 0.489 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (S): N 113.812 113.812 117.421 -3.609 RESID 3 (S): HA 4.697 4.697 4.577 0.120 RESID 3 (S): CA 58.996 58.996 57.122 1.874 RESID 3 (S): CB 63.800 63.800 63.323 0.477 RESID 3 (S): H 7.587 7.587 8.321 -0.734 RESID 4 (P): HA 4.413 4.413 4.515 -0.102 RESID 4 (P): CA 63.354 63.354 62.552 0.802 RESID 4 (P): CB 31.900 31.900 32.520 -0.620 RESID 5 (H): HA 4.557 4.557 4.421 0.136 RESID 5 (H): CA 56.230 56.230 57.487 -1.257 RESID 5 (H): CB 30.500 30.500 30.583 -0.083 RESID 5 (H): H 6.984 6.984 8.517 -1.533 RESID 6 (Q): HA 4.288 4.288 4.466 -0.178 RESID 6 (Q): CA 55.174 55.174 54.922 0.252 RESID 6 (Q): CB 30.042 30.042 30.138 -0.096 RESID 7 (E): N 124.477 124.477 123.464 1.013 RESID 7 (E): HA 4.489 4.489 4.686 -0.197 RESID 7 (E): CA 54.111 54.111 53.423 0.688 RESID 7 (E): CB 29.912 29.912 31.024 -1.112 RESID 7 (E): H 8.353 8.353 8.465 -0.112 RESID 8 (P): HA 4.344 4.344 4.607 -0.263 RESID 8 (P): CA 62.398 62.398 62.214 0.184 RESID 8 (P): CB 31.400 31.400 32.906 -1.506 RESID 9 (K): N 122.328 122.328 119.043 3.285 RESID 9 (K): HA 4.873 4.873 4.966 -0.093 RESID 9 (K): CA 53.151 53.151 52.956 0.195 RESID 9 (K): CB 32.139 32.139 33.696 -1.557 RESID 9 (K): H 9.336 9.336 9.003 0.333 RESID 10 (P): HA 3.923 3.923 4.341 -0.418 RESID 10 (P): CA 64.534 64.534 64.285 0.249 RESID 10 (P): CB 31.629 31.629 31.601 0.028 RESID 11 (G): N 112.758 112.758 114.365 -1.607 RESID 11 (G): CA 45.182 45.182 45.081 0.101 RESID 11 (G): H 9.359 9.359 9.185 0.173 RESID 12 (D): N 120.500 120.500 123.577 -3.077 RESID 12 (D): HA 4.870 4.870 5.002 -0.132 RESID 12 (D): CA 55.211 55.211 55.155 0.056 RESID 12 (D): CB 42.946 42.946 41.428 1.518 RESID 12 (D): H 8.277 8.277 7.920 0.357 RESID 13 (L): N 119.594 119.594 123.876 -4.282 RESID 13 (L): HA 4.977 4.977 4.776 0.201 RESID 13 (L): CA 53.989 53.989 55.039 -1.050 RESID 13 (L): CB 41.198 41.198 42.492 -1.294 RESID 13 (L): H 9.103 9.103 9.355 -0.252 RESID 14 (I): N 121.352 121.352 124.419 -3.067 RESID 14 (I): HA 4.610 4.610 4.921 -0.311 RESID 14 (I): CA 58.178 58.178 58.460 -0.282 RESID 14 (I): CB 39.213 39.213 38.144 1.069 RESID 14 (I): H 9.221 9.221 9.400 -0.179 RESID 15 (E): N 129.555 129.555 128.171 1.384 RESID 15 (E): HA 3.218 3.218 4.777 -1.559 RESID 15 (E): CA 54.448 54.448 54.469 -0.021 RESID 15 (E): CB 31.783 31.783 32.812 -1.029 RESID 15 (E): H 8.625 8.625 9.217 -0.592 RESID 16 (I): N 125.258 125.258 124.187 1.071 RESID 16 (I): HA 4.109 4.109 4.764 -0.655 RESID 16 (I): CA 60.500 60.500 59.609 0.890 RESID 16 (I): CB 40.401 40.401 41.794 -1.393 RESID 16 (I): H 8.557 8.557 8.612 -0.055 RESID 17 (F): N 127.058 127.058 124.643 2.415 RESID 17 (F): HA 4.502 4.502 4.932 -0.430 RESID 17 (F): CA 58.939 58.939 56.551 2.388 RESID 17 (F): CB 37.496 37.496 40.610 -3.114 RESID 17 (F): H 8.500 8.500 9.301 -0.801 RESID 18 (R): N 124.569 124.569 123.571 0.998 RESID 18 (R): HA 4.650 4.650 4.640 0.010 RESID 18 (R): CA 54.596 54.596 54.486 0.110 RESID 18 (R): CB 30.206 30.206 33.061 -2.855 RESID 18 (R): H 7.686 7.686 8.782 -1.096 RESID 19 (L): N 121.049 121.049 123.522 -2.473 RESID 19 (L): HA 4.424 4.424 4.125 0.299 RESID 19 (L): CA 56.123 56.123 56.956 -0.834 RESID 19 (L): CB 40.296 40.296 40.647 -0.351 RESID 19 (L): H 8.103 8.103 8.757 -0.654 RESID 20 (G): N 115.623 115.623 112.683 2.940 RESID 20 (G): CA 45.736 45.736 44.864 0.873 RESID 20 (G): H 8.686 8.686 8.799 -0.113 RESID 21 (Y): N 115.905 115.905 119.803 -3.898 RESID 21 (Y): HA 4.760 4.760 4.683 0.077 RESID 21 (Y): CA 56.507 56.507 57.078 -0.571 RESID 21 (Y): CB 38.631 38.631 41.102 -2.471 RESID 21 (Y): H 7.433 7.433 7.775 -0.342 RESID 22 (E): N 116.649 116.649 124.247 -7.598 RESID 22 (E): HA 5.160 5.160 4.671 0.489 RESID 22 (E): CA 56.255 56.255 55.919 0.337 RESID 22 (E): CB 32.167 32.167 30.702 1.465 RESID 22 (E): H 8.139 8.139 8.708 -0.569 RESID 23 (H): N 122.171 122.171 119.515 2.656 RESID 23 (H): HA 5.588 5.588 4.722 0.866 RESID 23 (H): CA 54.161 54.161 55.063 -0.902 RESID 23 (H): CB 34.370 34.370 33.235 1.135 RESID 23 (H): H 8.943 8.943 8.205 0.738 RESID 24 (W): N 124.412 124.412 118.894 5.518 RESID 24 (W): HA 5.697 5.697 5.613 0.084 RESID 24 (W): CA 55.906 55.906 56.533 -0.627 RESID 24 (W): CB 33.156 33.156 34.841 -1.685 RESID 24 (W): H 6.764 6.764 8.283 -1.519 RESID 25 (A): N 121.149 121.149 120.472 0.677 RESID 25 (A): HA 4.861 4.861 5.055 -0.194 RESID 25 (A): CA 50.352 50.352 51.440 -1.088 RESID 25 (A): CB 22.953 22.953 23.228 -0.275 RESID 25 (A): H 9.336 9.336 9.120 0.216 RESID 26 (L): N 122.472 122.472 122.176 0.296 RESID 26 (L): HA 5.260 5.260 5.369 -0.109 RESID 26 (L): CA 53.641 53.641 52.813 0.828 RESID 26 (L): CB 45.421 45.421 44.125 1.296 RESID 26 (L): H 8.835 8.835 9.097 -0.262 RESID 27 (Y): N 128.215 128.215 128.905 -0.690 RESID 27 (Y): HA 4.752 4.752 4.804 -0.052 RESID 27 (Y): CA 59.802 59.802 58.278 1.524 RESID 27 (Y): CB 38.670 38.670 40.240 -1.570 RESID 27 (Y): H 9.750 9.750 9.327 0.423 RESID 28 (I): N 119.796 119.796 121.675 -1.879 RESID 28 (I): HA 4.573 4.573 4.525 0.048 RESID 28 (I): CA 60.818 60.818 60.201 0.617 RESID 28 (I): CB 38.900 38.900 39.332 -0.432 RESID 28 (I): H 8.196 8.196 7.995 0.201 RESID 29 (G): CA 44.000 44.000 44.332 -0.332 RESID 29 (G): H 6.584 6.584 6.582 0.002 RESID 30 (D): HA 4.422 4.422 4.267 0.155 RESID 30 (D): CA 55.640 55.640 55.338 0.302 RESID 30 (D): CB 40.253 40.253 40.588 -0.335 RESID 30 (D): H 6.837 6.837 8.946 -2.109 RESID 31 (G): N 124.953 124.953 102.786 22.167 RESID 31 (G): CA 45.538 45.538 45.025 0.513 RESID 31 (G): H 8.120 8.120 7.684 0.436 RESID 32 (Y): N 120.196 120.196 121.218 -1.022 RESID 32 (Y): HA 4.930 4.930 5.045 -0.115 RESID 32 (Y): CA 58.788 58.788 58.648 0.140 RESID 32 (Y): CB 41.995 41.995 39.935 2.060 RESID 32 (Y): H 7.843 7.843 7.730 0.113 RESID 33 (V): N 109.892 109.892 115.114 -5.222 RESID 33 (V): HA 5.466 5.466 5.211 0.255 RESID 33 (V): CA 57.460 57.460 59.587 -2.127 RESID 33 (V): CB 35.157 35.157 35.737 -0.580 RESID 33 (V): H 9.242 9.242 9.429 -0.187 RESID 34 (I): N 119.424 119.424 122.476 -3.052 RESID 34 (I): HA 5.555 5.555 5.249 0.306 RESID 34 (I): CA 60.331 60.331 60.044 0.287 RESID 34 (I): CB 40.932 40.932 40.406 0.526 RESID 34 (I): H 9.084 9.084 9.143 -0.059 RESID 35 (H): N 123.118 123.118 121.027 2.091 RESID 35 (H): HA 5.158 5.158 5.377 -0.219 RESID 35 (H): CA 54.218 54.218 54.678 -0.460 RESID 35 (H): CB 35.000 35.000 32.534 2.466 RESID 35 (H): H 9.110 9.110 9.158 -0.048 RESID 36 (L): N 123.704 123.704 121.899 1.805 RESID 36 (L): HA 4.084 4.084 4.431 -0.347 RESID 36 (L): CA 53.682 53.682 54.042 -0.360 RESID 36 (L): CB 41.631 41.631 44.471 -2.840 RESID 36 (L): H 8.991 8.991 8.862 0.129 RESID 37 (A): N 129.765 129.765 128.724 1.041 RESID 37 (A): HA 4.327 4.327 5.045 -0.718 RESID 37 (A): CA 49.698 49.698 48.968 0.730 RESID 37 (A): CB 19.428 19.428 19.441 -0.013 RESID 37 (A): H 8.050 8.050 8.810 -0.760 RESID 38 (P): HA 4.004 4.004 4.638 -0.634 RESID 38 (P): CA 60.800 60.800 62.149 -1.349 RESID 38 (P): CB 30.528 30.528 31.540 -1.012 RESID 39 (P): HA 4.374 4.374 4.663 -0.289 RESID 39 (P): CA 62.900 62.900 61.757 1.143 RESID 39 (P): CB 32.000 32.000 33.322 -1.323 RESID 40 (S): N 114.906 114.906 114.559 0.347 RESID 40 (S): HA 4.326 4.326 4.530 -0.204 RESID 40 (S): CA 58.700 58.700 57.694 1.006 RESID 40 (S): CB 64.004 64.004 64.175 -0.171 RESID 40 (S): H 8.184 8.184 8.454 -0.270 RESID 41 (E): N 121.221 121.221 120.845 0.376 RESID 41 (E): HA 4.261 4.261 4.074 0.187 RESID 41 (E): CA 56.424 56.424 56.523 -0.099 RESID 41 (E): CB 30.514 30.514 30.480 0.035 RESID 41 (E): H 8.401 8.401 8.419 -0.018 RESID 42 (Y): N 121.900 121.900 121.548 0.352 RESID 42 (Y): HA 4.780 4.780 4.096 0.684 RESID 42 (Y): CA 55.700 55.700 58.439 -2.739 RESID 42 (Y): CB 38.400 38.400 37.536 0.864 RESID 42 (Y): H 8.117 8.117 8.244 -0.127 RESID 43 (P): HA 4.403 4.403 4.427 -0.024 RESID 43 (P): CA 63.480 63.480 62.270 1.210 RESID 43 (P): CB 31.800 31.800 33.593 -1.794 RESID 44 (G): N 109.030 109.030 106.095 2.935 RESID 44 (G): CA 45.244 45.244 43.642 1.601 RESID 44 (G): H 8.001 8.001 7.771 0.230 RESID 45 (A): N 123.500 123.500 121.125 2.375 RESID 45 (A): HA 4.312 4.312 3.933 0.379 RESID 45 (A): CA 52.853 52.853 52.831 0.022 RESID 45 (A): CB 19.322 19.322 17.575 1.747 RESID 45 (A): H 8.082 8.082 8.375 -0.293 RESID 46 (G): N 108.151 108.151 105.259 2.892 RESID 46 (G): CA 45.460 45.460 43.450 2.010 RESID 46 (G): H 8.408 8.408 7.812 0.596 RESID 48 (S): N 116.904 116.904 112.665 4.239 RESID 48 (S): HA 4.700 4.700 4.711 -0.011 RESID 48 (S): H 8.044 8.044 8.404 -0.360 RESID 49 (S): HA 4.456 4.456 4.553 -0.097 RESID 49 (S): CA 58.713 58.713 57.878 0.835 RESID 49 (S): CB 64.000 64.000 65.809 -1.809 RESID 50 (V): N 120.352 120.352 122.303 -1.951 RESID 50 (V): HA 4.033 4.033 3.630 0.403 RESID 50 (V): CA 62.816 62.816 66.157 -3.341 RESID 50 (V): CB 32.416 32.416 31.064 1.352 RESID 50 (V): H 7.890 7.890 8.364 -0.474 RESID 51 (F): N 121.600 121.600 117.360 4.240 RESID 51 (F): HA 4.576 4.576 4.754 -0.178 RESID 51 (F): CA 58.198 58.198 58.513 -0.315 RESID 51 (F): CB 39.470 39.470 38.548 0.922 RESID 51 (F): H 7.989 7.989 7.778 0.211 RESID 52 (S): N 116.521 116.521 115.053 1.468 RESID 52 (S): HA 4.429 4.429 4.501 -0.072 RESID 52 (S): C 174.445 174.445 174.893 -0.448 RESID 52 (S): CA 58.365 58.365 58.611 -0.246 RESID 52 (S): CB 64.018 64.018 65.093 -1.075 RESID 52 (S): H 8.018 8.018 6.938 1.080 RESID 53 (V): N 120.571 120.571 122.072 -1.501 RESID 53 (V): HA 4.103 4.103 3.661 0.442 RESID 53 (V): CA 62.979 62.979 63.084 -0.104 RESID 53 (V): CB 32.416 32.416 30.145 2.271 RESID 53 (V): H 7.959 7.959 8.016 -0.057 RESID 54 (L): N 123.703 123.703 123.859 -0.156 RESID 54 (L): HA 4.366 4.366 4.379 -0.013 RESID 54 (L): CA 55.500 55.500 54.439 1.061 RESID 54 (L): CB 42.293 42.293 42.703 -0.410 RESID 54 (L): H 8.095 8.095 8.004 0.091 RESID 55 (S): N 115.309 115.309 112.244 3.065 RESID 55 (S): HA 4.399 4.399 4.485 -0.086 RESID 55 (S): CA 58.365 58.365 57.409 0.956 RESID 55 (S): CB 64.110 64.110 64.666 -0.556 RESID 55 (S): H 8.063 8.063 8.311 -0.248 RESID 56 (N): HA 4.918 4.918 4.848 0.070 RESID 56 (N): CA 53.151 53.151 52.511 0.640 RESID 56 (N): CB 39.339 39.339 39.636 -0.297 RESID 57 (S): N 115.102 115.102 117.111 -2.009 RESID 57 (S): HA 4.694 4.694 4.498 0.196 RESID 57 (S): CA 58.307 58.307 59.199 -0.892 RESID 57 (S): CB 64.838 64.838 63.824 1.014 RESID 57 (S): H 8.065 8.065 7.384 0.681 RESID 58 (A): N 125.610 125.610 129.095 -3.485 RESID 58 (A): HA 4.494 4.494 4.559 -0.065 RESID 58 (A): CA 51.281 51.281 51.447 -0.166 RESID 58 (A): CB 22.479 22.479 20.845 1.634 RESID 58 (A): H 8.548 8.548 8.744 -0.196 RESID 59 (E): N 120.190 120.190 121.885 -1.695 RESID 59 (E): HA 5.033 5.033 5.074 -0.041 RESID 59 (E): CA 54.004 54.004 53.830 0.174 RESID 59 (E): CB 34.292 34.292 33.527 0.765 RESID 59 (E): H 8.116 8.116 8.208 -0.092 RESID 60 (V): N 125.380 125.380 125.570 -0.190 RESID 60 (V): HA 4.338 4.338 3.972 0.366 RESID 60 (V): CA 62.784 62.784 62.631 0.153 RESID 60 (V): CB 30.756 30.756 30.703 0.053 RESID 60 (V): H 8.531 8.531 8.856 -0.325 RESID 61 (K): N 129.548 129.548 126.182 3.366 RESID 61 (K): HA 4.900 4.900 4.638 0.262 RESID 61 (K): CA 55.584 55.584 54.446 1.138 RESID 61 (K): CB 38.034 38.034 37.120 0.914 RESID 61 (K): H 9.068 9.068 8.712 0.356 RESID 62 (R): N 123.653 123.653 123.127 0.526 RESID 62 (R): HA 5.702 5.702 5.126 0.576 RESID 62 (R): CA 54.386 54.386 55.356 -0.970 RESID 62 (R): CB 31.958 31.958 31.559 0.399 RESID 62 (R): H 8.749 8.749 8.571 0.178 RESID 63 (E): N 125.033 125.033 124.835 0.198 RESID 63 (E): HA 4.998 4.998 4.865 0.133 RESID 63 (E): CA 54.878 54.878 54.482 0.396 RESID 63 (E): CB 36.983 36.983 34.237 2.746 RESID 63 (E): H 8.973 8.973 9.277 -0.304 RESID 64 (R): N 121.855 121.855 120.023 1.832 RESID 64 (R): HA 3.900 3.900 4.484 -0.584 RESID 64 (R): CA 56.900 56.900 56.619 0.281 RESID 64 (R): CB 29.546 29.546 30.729 -1.183 RESID 64 (R): H 9.273 9.273 8.775 0.498 RESID 65 (L): N 124.611 124.611 126.291 -1.680 RESID 65 (L): HA 3.570 3.570 3.866 -0.296 RESID 65 (L): CA 59.010 59.010 58.846 0.164 RESID 65 (L): CB 41.723 41.723 42.060 -0.338 RESID 65 (L): H 8.823 8.823 8.982 -0.159 RESID 66 (E): N 115.188 115.188 118.884 -3.696 RESID 66 (E): HA 3.835 3.835 3.794 0.041 RESID 66 (E): CA 59.654 59.654 59.730 -0.076 RESID 66 (E): CB 29.160 29.160 28.688 0.472 RESID 66 (E): H 9.360 9.360 8.658 0.702 RESID 67 (D): N 118.590 118.590 118.659 -0.069 RESID 67 (D): HA 4.460 4.460 4.389 0.071 RESID 67 (D): CA 56.567 56.567 56.892 -0.325 RESID 67 (D): CB 40.670 40.670 40.494 0.176 RESID 67 (D): H 6.806 6.806 8.161 -1.355 RESID 68 (V): N 119.985 119.985 119.484 0.501 RESID 68 (V): HA 3.616 3.616 3.656 -0.040 RESID 68 (V): CA 65.070 65.070 65.371 -0.301 RESID 68 (V): CB 32.167 32.167 32.196 -0.029 RESID 68 (V): H 7.414 7.414 7.837 -0.423 RESID 69 (V): N 116.972 116.972 114.267 2.705 RESID 69 (V): HA 3.502 3.502 4.064 -0.562 RESID 69 (V): CA 65.337 65.337 61.763 3.574 RESID 69 (V): CB 32.036 32.036 30.896 1.140 RESID 69 (V): H 8.261 8.261 8.073 0.188 RESID 70 (G): N 107.311 107.311 109.231 -1.920 RESID 70 (G): CA 47.610 47.610 45.614 1.996 RESID 70 (G): H 7.395 7.395 7.466 -0.071 RESID 71 (G): N 110.582 110.582 114.043 -3.461 RESID 71 (G): CA 45.176 45.176 45.372 -0.196 RESID 71 (G): H 8.831 8.831 8.715 0.116 RESID 72 (C): N 118.742 118.742 117.728 1.014 RESID 72 (C): HA 4.498 4.498 5.027 -0.529 RESID 72 (C): CA 60.154 60.154 58.324 1.830 RESID 72 (C): CB 29.295 29.295 30.926 -1.631 RESID 72 (C): H 7.613 7.613 7.786 -0.173 RESID 73 (C): N 120.205 120.205 121.593 -1.388 RESID 73 (C): HA 4.531 4.531 4.937 -0.406 RESID 73 (C): CA 59.792 59.792 59.421 0.371 RESID 73 (C): CB 28.046 28.046 28.972 -0.926 RESID 73 (C): H 9.007 9.007 8.905 0.102 RESID 74 (Y): N 119.008 119.008 118.417 0.591 RESID 74 (Y): HA 5.597 5.597 5.743 -0.146 RESID 74 (Y): CA 55.590 55.590 56.629 -1.038 RESID 74 (Y): CB 41.876 41.876 41.016 0.861 RESID 74 (Y): H 8.141 8.141 8.449 -0.308 RESID 75 (R): N 115.457 115.457 118.097 -2.640 RESID 75 (R): HA 4.639 4.639 4.635 0.004 RESID 75 (R): CA 53.995 53.995 54.862 -0.867 RESID 75 (R): CB 33.235 33.235 33.731 -0.496 RESID 75 (R): H 9.008 9.008 9.334 -0.326 RESID 76 (V): N 123.071 123.071 121.778 1.293 RESID 76 (V): HA 4.563 4.563 4.568 -0.005 RESID 76 (V): CA 62.968 62.968 61.808 1.160 RESID 76 (V): CB 31.965 31.965 32.166 -0.201 RESID 76 (V): H 8.511 8.511 9.294 -0.783 RESID 77 (N): N 126.125 126.125 126.267 -0.142 RESID 77 (N): HA 4.855 4.855 4.873 -0.018 RESID 77 (N): CA 52.072 52.072 53.059 -0.987 RESID 77 (N): CB 38.640 38.640 39.267 -0.627 RESID 77 (N): H 8.824 8.824 8.977 -0.153 RESID 78 (N): N 124.269 124.269 122.953 1.316 RESID 78 (N): HA 5.346 5.346 4.833 0.513 RESID 78 (N): CA 52.124 52.124 53.046 -0.922 RESID 78 (N): CB 36.948 36.948 36.696 0.252 RESID 78 (N): H 8.685 8.685 8.879 -0.194 RESID 79 (S): N 117.959 117.959 117.418 0.541 RESID 79 (S): HA 4.112 4.112 4.208 -0.096 RESID 79 (S): CA 62.669 62.669 61.252 1.417 RESID 79 (S): CB 63.727 63.727 63.414 0.313 RESID 79 (S): H 8.109 8.109 8.101 0.008 RESID 80 (L): N 121.272 121.272 121.492 -0.220 RESID 80 (L): HA 4.470 4.470 4.156 0.314 RESID 80 (L): CA 55.542 55.542 55.545 -0.003 RESID 80 (L): CB 41.500 41.500 41.244 0.256 RESID 80 (L): H 7.947 7.947 8.036 -0.089 RESID 81 (D): N 121.692 121.692 120.448 1.244 RESID 81 (D): HA 5.090 5.090 4.220 0.870 RESID 81 (D): CA 56.604 56.604 56.589 0.015 RESID 81 (D): CB 40.300 40.300 41.040 -0.740 RESID 81 (D): H 8.294 8.294 7.747 0.547 RESID 82 (H): HA 4.455 4.455 4.488 -0.033 RESID 82 (H): CA 57.900 57.900 57.252 0.648 RESID 82 (H): CB 29.766 29.766 30.220 -0.454 RESID 83 (E): N 118.940 118.940 119.228 -0.288 RESID 83 (E): HA 4.153 4.153 4.126 0.027 RESID 83 (E): CA 56.870 56.870 57.620 -0.750 RESID 83 (E): CB 32.422 32.422 30.270 2.152 RESID 83 (E): H 7.476 7.476 7.626 -0.150 RESID 84 (Y): N 119.225 119.225 118.024 1.201 RESID 84 (Y): HA 4.766 4.766 4.871 -0.105 RESID 84 (Y): CA 54.923 54.923 55.512 -0.589 RESID 84 (Y): CB 41.224 41.224 38.481 2.743 RESID 84 (Y): H 8.207 8.207 6.756 1.451 RESID 85 (Q): N 119.667 119.667 120.886 -1.219 RESID 85 (Q): HA 4.798 4.798 4.605 0.193 RESID 85 (Q): CA 53.203 53.203 54.308 -1.105 RESID 85 (Q): CB 29.366 29.366 28.387 0.979 RESID 85 (Q): H 8.264 8.264 8.665 -0.401 RESID 86 (P): HA 4.422 4.422 4.530 -0.108 RESID 86 (P): CA 62.611 62.611 63.118 -0.507 RESID 86 (P): CB 31.850 31.850 32.353 -0.503 RESID 87 (R): N 121.150 121.150 122.503 -1.353 RESID 87 (R): HA 4.405 4.405 4.855 -0.450 RESID 87 (R): CA 55.600 55.600 52.287 3.313 RESID 87 (R): CB 29.301 29.301 29.493 -0.192 RESID 87 (R): H 8.254 8.254 8.524 -0.270 RESID 88 (P): HA 4.447 4.447 4.591 -0.144 RESID 88 (P): CA 62.979 62.979 62.639 0.340 RESID 88 (P): CB 32.270 32.270 32.540 -0.270 RESID 89 (V): N 125.682 125.682 125.435 0.247 RESID 89 (V): HA 3.501 3.501 3.617 -0.116 RESID 89 (V): CA 67.411 67.411 66.304 1.107 RESID 89 (V): CB 31.635 31.635 31.521 0.114 RESID 89 (V): H 8.678 8.678 8.727 -0.049 RESID 90 (E): N 117.092 117.092 119.430 -2.338 RESID 90 (E): HA 4.027 4.027 4.101 -0.074 RESID 90 (E): CA 60.015 60.015 59.476 0.539 RESID 90 (E): CB 28.633 28.633 28.609 0.024 RESID 90 (E): H 9.318 9.318 8.942 0.376 RESID 91 (V): N 119.967 119.967 120.025 -0.058 RESID 91 (V): HA 3.864 3.864 3.847 0.017 RESID 91 (V): CA 65.000 65.000 65.163 -0.163 RESID 91 (V): CB 31.901 31.901 31.095 0.806 RESID 91 (V): H 7.153 7.153 7.782 -0.629 RESID 92 (I): N 122.669 122.669 122.065 0.604 RESID 92 (I): HA 3.310 3.310 3.891 -0.581 RESID 92 (I): CA 66.711 66.711 65.624 1.087 RESID 92 (I): CB 38.563 38.563 37.800 0.763 RESID 92 (I): H 8.004 8.004 7.406 0.598 RESID 93 (I): N 115.049 115.049 119.238 -4.189 RESID 93 (I): HA 3.532 3.532 3.607 -0.075 RESID 93 (I): CA 65.085 65.085 65.590 -0.505 RESID 93 (I): CB 37.163 37.163 37.531 -0.368 RESID 93 (I): H 8.305 8.305 8.275 0.030 RESID 94 (S): N 115.196 115.196 116.192 -0.996 RESID 94 (S): HA 4.101 4.101 3.994 0.107 RESID 94 (S): CA 62.300 62.300 61.911 0.389 RESID 94 (S): H 7.927 7.927 8.357 -0.430 RESID 95 (S): N 117.891 117.891 118.607 -0.716 RESID 95 (S): HA 4.209 4.209 4.155 0.054 RESID 95 (S): CA 62.100 62.100 61.995 0.105 RESID 95 (S): CB 62.714 62.714 62.801 -0.087 RESID 95 (S): H 8.174 8.174 8.334 -0.160 RESID 96 (A): N 123.830 123.830 124.382 -0.552 RESID 96 (A): HA 3.891 3.891 4.095 -0.204 RESID 96 (A): CA 55.276 55.276 55.465 -0.188 RESID 96 (A): CB 19.948 19.948 18.314 1.634 RESID 96 (A): H 8.110 8.110 8.173 -0.063 RESID 97 (K): N 115.893 115.893 118.589 -2.696 RESID 97 (K): HA 3.808 3.808 3.997 -0.189 RESID 97 (K): CA 60.349 60.349 59.275 1.074 RESID 97 (K): CB 32.698 32.698 32.424 0.274 RESID 97 (K): H 8.218 8.218 8.227 -0.009 RESID 98 (E): N 117.006 117.006 117.258 -0.252 RESID 98 (E): HA 4.140 4.140 4.100 0.040 RESID 98 (E): CA 58.222 58.222 58.281 -0.059 RESID 98 (E): CB 29.776 29.776 29.764 0.012 RESID 98 (E): H 7.474 7.474 8.370 -0.896 RESID 99 (M): N 114.572 114.572 116.401 -1.829 RESID 99 (M): HA 4.533 4.533 4.388 0.145 RESID 99 (M): CA 55.292 55.292 55.785 -0.493 RESID 99 (M): CB 33.777 33.777 33.748 0.029 RESID 99 (M): H 7.378 7.378 8.015 -0.637 RESID 100 (V): N 119.104 119.104 118.551 0.553 RESID 100 (V): HA 3.266 3.266 3.411 -0.145 RESID 100 (V): CA 66.047 66.047 64.871 1.176 RESID 100 (V): CB 31.325 31.325 31.231 0.094 RESID 100 (V): H 7.056 7.056 8.111 -1.055 RESID 101 (G): N 116.779 116.779 114.322 2.457 RESID 101 (G): CA 44.651 44.651 44.700 -0.049 RESID 101 (G): H 8.979 8.979 8.635 0.344 RESID 102 (Q): N 119.990 119.990 119.987 0.003 RESID 102 (Q): HA 4.197 4.197 4.520 -0.323 RESID 102 (Q): C 174.994 174.994 174.835 0.159 RESID 102 (Q): CA 56.663 56.663 55.639 1.024 RESID 102 (Q): CB 28.936 28.936 30.334 -1.398 RESID 102 (Q): H 8.103 8.103 8.162 -0.059 RESID 103 (K): N 120.261 120.261 120.697 -0.436 RESID 103 (K): HA 5.266 5.266 5.336 -0.070 RESID 103 (K): CA 54.642 54.642 55.165 -0.523 RESID 103 (K): CB 34.196 34.196 35.800 -1.604 RESID 103 (K): H 8.310 8.310 8.412 -0.102 RESID 104 (M): N 119.868 119.868 119.091 0.777 RESID 104 (M): HA 4.692 4.692 4.885 -0.193 RESID 104 (M): CA 54.276 54.276 54.275 0.001 RESID 104 (M): CB 36.831 36.831 37.540 -0.709 RESID 104 (M): H 8.556 8.556 8.937 -0.381 RESID 105 (K): N 120.932 120.932 119.181 1.751 RESID 105 (K): HA 4.366 4.366 4.249 0.117 RESID 105 (K): CA 57.100 57.100 56.362 0.737 RESID 105 (K): CB 32.890 32.890 32.966 -0.076 RESID 105 (K): H 8.257 8.257 8.281 -0.024 RESID 106 (Y): N 122.600 122.600 120.451 2.149 RESID 106 (Y): HA 4.418 4.418 4.528 -0.110 RESID 106 (Y): CA 56.726 56.726 57.715 -0.989 RESID 106 (Y): CB 38.561 38.561 39.499 -0.938 RESID 106 (Y): H 8.378 8.378 8.393 -0.015 RESID 107 (S): N 116.904 116.904 119.351 -2.447 RESID 107 (S): CA 56.717 56.717 60.646 -3.929 RESID 107 (S): CB 63.983 63.983 62.355 1.628 RESID 107 (S): H 8.044 8.044 8.001 0.043 RESID 109 (V): HA 4.013 4.013 4.127 -0.114 RESID 109 (V): CA 64.307 64.307 61.741 2.566 RESID 109 (V): CB 32.000 32.000 29.699 2.301 RESID 111 (R): HA 4.372 4.372 4.157 0.215 RESID 111 (R): CA 57.100 57.100 56.171 0.929 RESID 111 (R): CB 28.110 28.110 29.300 -1.190 RESID 113 (C): HA 4.488 4.488 4.240 0.248 RESID 113 (C): CA 61.609 61.609 63.199 -1.590 RESID 113 (C): CB 26.800 26.800 27.366 -0.566 RESID 114 (E): N 125.287 125.287 121.838 3.449 RESID 114 (E): HA 3.439 3.439 3.233 0.206 RESID 114 (E): CA 58.669 58.669 59.234 -0.565 RESID 114 (E): CB 30.058 30.058 28.419 1.639 RESID 114 (E): H 7.720 7.720 7.687 0.033 RESID 115 (H): N 119.008 119.008 118.544 0.464 RESID 115 (H): HA 4.397 4.397 4.212 0.185 RESID 115 (H): CA 58.460 58.460 57.872 0.588 RESID 115 (H): CB 30.061 30.061 29.864 0.197 RESID 115 (H): H 8.051 8.051 8.271 -0.220 RESID 116 (F): N 117.059 117.059 121.340 -4.281 RESID 116 (F): HA 4.348 4.348 4.158 0.190 RESID 116 (F): CA 61.077 61.077 60.350 0.727 RESID 116 (F): CB 39.598 39.598 39.139 0.459 RESID 116 (F): H 8.168 8.168 8.324 -0.156 RESID 117 (V): N 107.857 107.857 115.067 -7.210 RESID 117 (V): HA 3.865 3.865 3.190 0.675 RESID 117 (V): CA 64.591 64.591 65.290 -0.698 RESID 117 (V): CB 30.573 30.573 31.076 -0.503 RESID 117 (V): H 7.080 7.080 7.786 -0.706 RESID 118 (T): N 117.382 117.382 112.674 4.708 RESID 118 (T): HA 4.046 4.046 3.940 0.106 RESID 118 (T): CA 66.745 66.745 65.883 0.862 RESID 118 (T): CB 68.185 68.185 68.702 -0.517 RESID 118 (T): H 8.465 8.465 8.079 0.386 RESID 119 (Q): N 121.900 121.900 120.713 1.187 RESID 119 (Q): HA 3.885 3.885 4.167 -0.282 RESID 119 (Q): CA 59.002 59.002 58.490 0.512 RESID 119 (Q): CB 27.611 27.611 28.408 -0.797 RESID 119 (Q): H 8.074 8.074 7.689 0.385 RESID 120 (L): N 117.899 117.899 118.177 -0.278 RESID 120 (L): HA 3.835 3.835 3.987 -0.152 RESID 120 (L): CA 57.427 57.427 57.462 -0.035 RESID 120 (L): CB 42.234 42.234 41.282 0.952 RESID 120 (L): H 6.829 6.829 7.243 -0.414 RESID 121 (R): N 117.250 117.250 118.191 -0.941 RESID 121 (R): HA 3.920 3.920 4.127 -0.207 RESID 121 (R): CA 59.043 59.043 58.827 0.216 RESID 121 (R): CB 30.256 30.256 31.001 -0.745 RESID 121 (R): H 7.677 7.677 7.630 0.047 RESID 122 (Y): N 111.508 111.508 120.214 -8.706 RESID 122 (Y): HA 4.640 4.640 3.602 1.038 RESID 122 (Y): CA 58.522 58.522 60.032 -1.510 RESID 122 (Y): CB 39.674 39.674 38.579 1.095 RESID 122 (Y): H 8.114 8.114 8.849 -0.735 RESID 123 (G): N 109.399 109.399 104.717 4.682 RESID 123 (G): CA 45.341 45.341 43.809 1.532 RESID 123 (G): H 8.032 8.032 7.630 0.402 RESID 124 (K): N 117.936 117.936 120.140 -2.204 RESID 124 (K): HA 4.352 4.352 4.034 0.318 RESID 124 (K): CA 55.200 55.200 56.220 -1.020 RESID 124 (K): CB 33.998 33.998 32.465 1.532 RESID 124 (K): H 7.402 7.402 7.157 0.245 N HA C CA CB H RESID 4 (P): ----- -0.102 ----- 0.802 -0.620 ----- RESID 5 (H): ----- 0.136 ----- -1.257 -0.083 -1.533 RESID 6 (Q): ----- -0.178 ----- 0.252 -0.096 ----- RESID 7 (E): 1.013 -0.197 ----- 0.688 -1.112 -0.112 RESID 8 (P): ----- -0.263 ----- 0.184 -1.506 ----- RESID 9 (K): 3.285 -0.093 ----- 0.195 -1.557 0.333 RESID 10 (P): ----- -0.418 ----- 0.249 0.028 ----- RESID 11 (G): -1.607 ----- ----- 0.101 ----- 0.173 RESID 12 (D): -3.077 -0.132 ----- 0.056 1.518 0.357 RESID 13 (L): -4.282 0.201 ----- -1.050 -1.294 -0.252 RESID 14 (I): -3.067 -0.311 ----- -0.282 1.069 -0.179 RESID 15 (E): 1.384 -1.559 ----- -0.021 -1.029 -0.592 RESID 16 (I): 1.071 -0.655 ----- 0.890 -1.393 -0.055 RESID 17 (F): 2.415 -0.430 ----- 2.388 -3.114 -0.801 RESID 18 (R): 0.998 0.010 ----- 0.110 -2.855 -1.096 RESID 19 (L): -2.473 0.299 ----- -0.834 -0.351 -0.654 RESID 20 (G): 2.940 ----- ----- 0.873 ----- -0.113 RESID 21 (Y): -3.898 0.077 ----- -0.571 -2.471 -0.342 RESID 22 (E): -7.598 0.489 ----- 0.337 1.465 -0.569 RESID 23 (H): 2.656 0.866 ----- -0.902 1.135 0.738 RESID 24 (W): 5.518 0.084 ----- -0.627 -1.685 -1.519 RESID 25 (A): 0.677 -0.194 ----- -1.088 -0.275 0.216 RESID 26 (L): 0.296 -0.109 ----- 0.828 1.296 -0.262 RESID 27 (Y): -0.690 -0.052 ----- 1.524 -1.570 0.423 RESID 28 (I): -1.879 0.048 ----- 0.617 -0.432 0.201 RESID 29 (G): ----- ----- ----- -0.332 ----- 0.002 RESID 30 (D): ----- 0.155 ----- 0.302 -0.335 -2.109 RESID 31 (G): 22.167 ----- ----- 0.513 ----- 0.436 RESID 32 (Y): -1.022 -0.115 ----- 0.140 2.060 0.113 RESID 33 (V): -5.222 0.255 ----- -2.127 -0.580 -0.187 RESID 34 (I): -3.052 0.306 ----- 0.287 0.526 -0.059 RESID 35 (H): 2.091 -0.219 ----- -0.460 2.466 -0.048 RESID 36 (L): 1.805 -0.347 ----- -0.360 -2.840 0.129 RESID 37 (A): 1.041 -0.718 ----- 0.730 -0.013 -0.760 RESID 38 (P): ----- -0.634 ----- -1.349 -1.012 ----- RESID 39 (P): ----- -0.289 ----- 1.143 -1.323 ----- RESID 40 (S): 0.347 -0.204 ----- 1.006 -0.171 -0.270 RESID 41 (E): 0.376 0.187 ----- -0.099 0.035 -0.018 RESID 42 (Y): 0.352 0.684 ----- -2.739 0.864 -0.127 RESID 43 (P): ----- -0.024 ----- 1.210 -1.794 ----- RESID 44 (G): 2.935 ----- ----- 1.601 ----- 0.230 RESID 45 (A): 2.375 0.379 ----- 0.022 1.747 -0.293 RESID 46 (G): 2.892 ----- ----- 2.010 ----- 0.596 RESID 48 (S): 4.239 -0.011 ----- ----- ----- -0.360 RESID 49 (S): ----- -0.097 ----- 0.835 -1.809 ----- RESID 50 (V): -1.951 0.403 ----- -3.341 1.352 -0.474 RESID 51 (F): 4.240 -0.178 ----- -0.315 0.922 0.211 RESID 52 (S): 1.468 -0.072 -0.448 -0.246 -1.075 1.080 RESID 53 (V): -1.501 0.442 ----- -0.104 2.271 -0.057 RESID 54 (L): -0.156 -0.013 ----- 1.061 -0.410 0.091 RESID 55 (S): 3.065 -0.086 ----- 0.956 -0.556 -0.248 RESID 56 (N): ----- 0.070 ----- 0.640 -0.297 ----- RESID 57 (S): -2.009 0.196 ----- -0.892 1.014 0.681 RESID 58 (A): -3.485 -0.065 ----- -0.166 1.634 -0.196 RESID 59 (E): -1.695 -0.041 ----- 0.174 0.765 -0.092 RESID 60 (V): -0.190 0.366 ----- 0.153 0.053 -0.325 RESID 61 (K): 3.366 0.262 ----- 1.138 0.914 0.356 RESID 62 (R): 0.526 0.576 ----- -0.970 0.399 0.178 RESID 63 (E): 0.198 0.133 ----- 0.396 2.746 -0.304 RESID 64 (R): 1.832 -0.584 ----- 0.281 -1.183 0.498 RESID 65 (L): -1.680 -0.296 ----- 0.164 -0.338 -0.159 RESID 66 (E): -3.696 0.041 ----- -0.076 0.472 0.702 RESID 67 (D): -0.069 0.071 ----- -0.325 0.176 -1.355 RESID 68 (V): 0.501 -0.040 ----- -0.301 -0.029 -0.423 RESID 69 (V): 2.705 -0.562 ----- 3.574 1.140 0.188 RESID 70 (G): -1.920 ----- ----- 1.996 ----- -0.071 RESID 71 (G): -3.461 ----- ----- -0.196 ----- 0.116 RESID 72 (C): 1.014 -0.529 ----- 1.830 -1.631 -0.173 RESID 73 (C): -1.388 -0.406 ----- 0.371 -0.926 0.102 RESID 74 (Y): 0.591 -0.146 ----- -1.038 0.861 -0.308 RESID 75 (R): -2.640 0.004 ----- -0.867 -0.496 -0.326 RESID 76 (V): 1.293 -0.005 ----- 1.160 -0.201 -0.783 RESID 77 (N): -0.142 -0.018 ----- -0.987 -0.627 -0.153 RESID 78 (N): 1.316 0.513 ----- -0.922 0.252 -0.194 RESID 79 (S): 0.541 -0.096 ----- 1.417 0.313 0.008 RESID 80 (L): -0.220 0.314 ----- -0.003 0.256 -0.089 RESID 81 (D): 1.244 0.870 ----- 0.015 -0.740 0.547 RESID 82 (H): ----- -0.033 ----- 0.648 -0.454 ----- RESID 83 (E): -0.288 0.027 ----- -0.750 2.152 -0.150 RESID 84 (Y): 1.201 -0.105 ----- -0.589 2.743 1.451 RESID 85 (Q): -1.219 0.193 ----- -1.105 0.979 -0.401 RESID 86 (P): ----- -0.108 ----- -0.507 -0.503 ----- RESID 87 (R): -1.353 -0.450 ----- 3.313 -0.192 -0.270 RESID 88 (P): ----- -0.144 ----- 0.340 -0.270 ----- RESID 89 (V): 0.247 -0.116 ----- 1.107 0.114 -0.049 RESID 90 (E): -2.338 -0.074 ----- 0.539 0.024 0.376 RESID 91 (V): -0.058 0.017 ----- -0.163 0.806 -0.629 RESID 92 (I): 0.604 -0.581 ----- 1.087 0.763 0.598 RESID 93 (I): -4.189 -0.075 ----- -0.505 -0.368 0.030 RESID 94 (S): -0.996 0.107 ----- 0.389 ----- -0.430 RESID 95 (S): -0.716 0.054 ----- 0.105 -0.087 -0.160 RESID 96 (A): -0.552 -0.204 ----- -0.188 1.634 -0.063 RESID 97 (K): -2.696 -0.189 ----- 1.074 0.274 -0.009 RESID 98 (E): -0.252 0.040 ----- -0.059 0.012 -0.896 RESID 99 (M): -1.829 0.145 ----- -0.493 0.029 -0.637 RESID 100 (V): 0.553 -0.145 ----- 1.176 0.094 -1.055 RESID 101 (G): 2.457 ----- ----- -0.049 ----- 0.344 RESID 102 (Q): 0.003 -0.323 0.159 1.024 -1.398 -0.059 RESID 103 (K): -0.436 -0.070 ----- -0.523 -1.604 -0.102 RESID 104 (M): 0.777 -0.193 ----- 0.001 -0.709 -0.381 RESID 105 (K): 1.751 0.117 ----- 0.737 -0.076 -0.024 RESID 106 (Y): 2.149 -0.110 ----- -0.989 -0.938 -0.015 RESID 107 (S): -2.447 ----- ----- -3.929 1.628 0.043 RESID 109 (V): ----- -0.114 ----- 2.566 2.301 ----- RESID 111 (R): ----- 0.215 ----- 0.929 -1.190 ----- RESID 113 (C): ----- 0.248 ----- -1.590 -0.566 ----- RESID 114 (E): 3.449 0.206 ----- -0.565 1.639 0.033 RESID 115 (H): 0.464 0.185 ----- 0.588 0.197 -0.220 RESID 116 (F): -4.281 0.190 ----- 0.727 0.459 -0.156 RESID 117 (V): -7.210 0.675 ----- -0.698 -0.503 -0.706 RESID 118 (T): 4.708 0.106 ----- 0.862 -0.517 0.386 RESID 119 (Q): 1.187 -0.282 ----- 0.512 -0.797 0.385 RESID 120 (L): -0.278 -0.152 ----- -0.035 0.952 -0.414 RESID 121 (R): -0.941 -0.207 ----- 0.216 -0.745 0.047 RESID 122 (Y): -8.706 1.038 ----- -1.510 1.095 -0.735 RESID 123 (G): 4.682 ----- ----- 1.532 ----- 0.402 RESID 124 (K): -2.204 0.318 ----- -1.020 1.532 0.245 DATA CS_STAT_INFO N RMS: 3.434 ppm Count: 100 Average Difference: -0.003 +/- 3.451 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 125 Average Difference: -0.022 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 0.336 ppm Count: 2 Average Difference: 0.145 +/- 0.429 ppm DATA CS_STAT_INFO CA RMS: 1.130 ppm Count: 117 Average Difference: -0.141 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 1.210 ppm Count: 106 Average Difference: 0.010 +/- 1.216 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 103 Average Difference: 0.129 +/- 0.525 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (S): N 113.812 113.812 115.254 -1.442 RESID 3 (S): HA 4.697 4.697 4.385 0.312 RESID 3 (S): CA 58.996 58.996 59.532 -0.536 RESID 3 (S): CB 63.800 63.800 61.538 2.262 RESID 3 (S): H 7.587 7.587 8.571 -0.984 RESID 4 (P): HA 4.413 4.413 4.539 -0.126 RESID 4 (P): CA 63.354 63.354 62.441 0.913 RESID 4 (P): CB 31.900 31.900 32.739 -0.839 RESID 5 (H): HA 4.557 4.557 4.470 0.087 RESID 5 (H): CA 56.230 56.230 55.043 1.187 RESID 5 (H): CB 30.500 30.500 30.157 0.343 RESID 5 (H): H 6.984 6.984 7.817 -0.833 RESID 6 (Q): HA 4.288 4.288 4.341 -0.053 RESID 6 (Q): CA 55.174 55.174 55.596 -0.422 RESID 6 (Q): CB 30.042 30.042 29.490 0.552 RESID 7 (E): N 124.477 124.477 121.592 2.885 RESID 7 (E): HA 4.489 4.489 4.515 -0.026 RESID 7 (E): CA 54.111 54.111 54.710 -0.599 RESID 7 (E): CB 29.912 29.912 29.894 0.018 RESID 7 (E): H 8.353 8.353 8.473 -0.120 RESID 8 (P): HA 4.344 4.344 4.497 -0.152 RESID 8 (P): CA 62.398 62.398 62.123 0.275 RESID 8 (P): CB 31.400 31.400 32.433 -1.033 RESID 9 (K): N 122.328 122.328 119.855 2.473 RESID 9 (K): HA 4.873 4.873 4.887 -0.014 RESID 9 (K): CA 53.151 53.151 52.632 0.519 RESID 9 (K): CB 32.139 32.139 33.865 -1.726 RESID 9 (K): H 9.336 9.336 8.946 0.390 RESID 10 (P): HA 3.923 3.923 4.300 -0.377 RESID 10 (P): CA 64.534 64.534 64.658 -0.124 RESID 10 (P): CB 31.629 31.629 31.549 0.080 RESID 11 (G): N 112.758 112.758 114.608 -1.850 RESID 11 (G): CA 45.182 45.182 44.950 0.232 RESID 11 (G): H 9.359 9.359 9.130 0.229 RESID 12 (D): N 120.500 120.500 121.849 -1.349 RESID 12 (D): HA 4.870 4.870 4.800 0.070 RESID 12 (D): CA 55.211 55.211 55.428 -0.217 RESID 12 (D): CB 42.946 42.946 41.363 1.583 RESID 12 (D): H 8.277 8.277 7.980 0.297 RESID 13 (L): N 119.594 119.594 123.003 -3.409 RESID 13 (L): HA 4.977 4.977 4.994 -0.017 RESID 13 (L): CA 53.989 53.989 54.517 -0.528 RESID 13 (L): CB 41.198 41.198 42.954 -1.756 RESID 13 (L): H 9.103 9.103 9.308 -0.205 RESID 14 (I): N 121.352 121.352 124.403 -3.051 RESID 14 (I): HA 4.610 4.610 4.916 -0.306 RESID 14 (I): CA 58.178 58.178 59.936 -1.758 RESID 14 (I): CB 39.213 39.213 40.394 -1.181 RESID 14 (I): H 9.221 9.221 9.395 -0.174 RESID 15 (E): N 129.555 129.555 125.654 3.901 RESID 15 (E): HA 3.218 3.218 4.617 -1.399 RESID 15 (E): CA 54.448 54.448 54.035 0.413 RESID 15 (E): CB 31.783 31.783 31.773 0.010 RESID 15 (E): H 8.625 8.625 9.150 -0.525 RESID 16 (I): N 125.258 125.258 121.884 3.374 RESID 16 (I): HA 4.109 4.109 4.261 -0.152 RESID 16 (I): CA 60.500 60.500 59.490 1.010 RESID 16 (I): CB 40.401 40.401 41.121 -0.720 RESID 16 (I): H 8.557 8.557 8.699 -0.142 RESID 17 (F): N 127.058 127.058 125.956 1.102 RESID 17 (F): HA 4.502 4.502 4.584 -0.082 RESID 17 (F): CA 58.939 58.939 55.280 3.659 RESID 17 (F): CB 37.496 37.496 36.483 1.013 RESID 17 (F): H 8.500 8.500 8.455 0.045 RESID 18 (R): N 124.569 124.569 121.801 2.768 RESID 18 (R): HA 4.650 4.650 4.202 0.448 RESID 18 (R): CA 54.596 54.596 55.693 -1.097 RESID 18 (R): CB 30.206 30.206 31.178 -0.972 RESID 18 (R): H 7.686 7.686 7.415 0.271 RESID 19 (L): N 121.049 121.049 124.323 -3.274 RESID 19 (L): HA 4.424 4.424 4.177 0.247 RESID 19 (L): CA 56.123 56.123 55.894 0.229 RESID 19 (L): CB 40.296 40.296 42.008 -1.712 RESID 19 (L): H 8.103 8.103 8.618 -0.515 RESID 20 (G): N 115.623 115.623 112.045 3.578 RESID 20 (G): CA 45.736 45.736 44.901 0.834 RESID 20 (G): H 8.686 8.686 8.519 0.167 RESID 21 (Y): N 115.905 115.905 125.497 -9.592 RESID 21 (Y): HA 4.760 4.760 4.651 0.109 RESID 21 (Y): CA 56.507 56.507 57.743 -1.236 RESID 21 (Y): CB 38.631 38.631 39.400 -0.769 RESID 21 (Y): H 7.433 7.433 8.610 -1.177 RESID 22 (E): N 116.649 116.649 125.734 -9.085 RESID 22 (E): HA 5.160 5.160 4.208 0.952 RESID 22 (E): CA 56.255 56.255 56.215 0.041 RESID 22 (E): CB 32.167 32.167 30.949 1.218 RESID 22 (E): H 8.139 8.139 8.130 0.009 RESID 23 (H): N 122.171 122.171 119.786 2.385 RESID 23 (H): HA 5.588 5.588 4.771 0.817 RESID 23 (H): CA 54.161 54.161 54.956 -0.795 RESID 23 (H): CB 34.370 34.370 32.616 1.754 RESID 23 (H): H 8.943 8.943 8.654 0.289 RESID 24 (W): N 124.412 124.412 119.738 4.674 RESID 24 (W): HA 5.697 5.697 5.602 0.095 RESID 24 (W): CA 55.906 55.906 56.137 -0.231 RESID 24 (W): CB 33.156 33.156 35.108 -1.952 RESID 24 (W): H 6.764 6.764 8.071 -1.307 RESID 25 (A): N 121.149 121.149 121.483 -0.334 RESID 25 (A): HA 4.861 4.861 5.287 -0.426 RESID 25 (A): CA 50.352 50.352 51.048 -0.696 RESID 25 (A): CB 22.953 22.953 23.328 -0.375 RESID 25 (A): H 9.336 9.336 9.320 0.016 RESID 26 (L): N 122.472 122.472 124.076 -1.604 RESID 26 (L): HA 5.260 5.260 5.218 0.042 RESID 26 (L): CA 53.641 53.641 53.044 0.597 RESID 26 (L): CB 45.421 45.421 43.245 2.176 RESID 26 (L): H 8.835 8.835 9.031 -0.196 RESID 27 (Y): N 128.215 128.215 129.141 -0.926 RESID 27 (Y): HA 4.752 4.752 4.704 0.048 RESID 27 (Y): CA 59.802 59.802 58.549 1.253 RESID 27 (Y): CB 38.670 38.670 39.938 -1.268 RESID 27 (Y): H 9.750 9.750 9.316 0.434 RESID 28 (I): N 119.796 119.796 121.791 -1.995 RESID 28 (I): HA 4.573 4.573 4.526 0.047 RESID 28 (I): CA 60.818 60.818 60.271 0.547 RESID 28 (I): CB 38.900 38.900 39.183 -0.283 RESID 28 (I): H 8.196 8.196 8.074 0.122 RESID 29 (G): CA 44.000 44.000 44.332 -0.332 RESID 29 (G): H 6.584 6.584 6.712 -0.128 RESID 30 (D): HA 4.422 4.422 4.347 0.075 RESID 30 (D): CA 55.640 55.640 55.121 0.519 RESID 30 (D): CB 40.253 40.253 40.390 -0.137 RESID 30 (D): H 6.837 6.837 8.882 -2.045 RESID 31 (G): N 124.953 124.953 102.462 22.491 RESID 31 (G): CA 45.538 45.538 45.202 0.336 RESID 31 (G): H 8.120 8.120 7.944 0.176 RESID 32 (Y): N 120.196 120.196 121.080 -0.884 RESID 32 (Y): HA 4.930 4.930 5.020 -0.090 RESID 32 (Y): CA 58.788 58.788 58.670 0.118 RESID 32 (Y): CB 41.995 41.995 40.359 1.636 RESID 32 (Y): H 7.843 7.843 7.652 0.191 RESID 33 (V): N 109.892 109.892 113.110 -3.218 RESID 33 (V): HA 5.466 5.466 5.183 0.283 RESID 33 (V): CA 57.460 57.460 59.397 -1.937 RESID 33 (V): CB 35.157 35.157 36.142 -0.985 RESID 33 (V): H 9.242 9.242 9.281 -0.039 RESID 34 (I): N 119.424 119.424 121.408 -1.984 RESID 34 (I): HA 5.555 5.555 5.287 0.268 RESID 34 (I): CA 60.331 60.331 59.828 0.503 RESID 34 (I): CB 40.932 40.932 40.917 0.015 RESID 34 (I): H 9.084 9.084 8.972 0.112 RESID 35 (H): N 123.118 123.118 120.862 2.256 RESID 35 (H): HA 5.158 5.158 5.273 -0.115 RESID 35 (H): CA 54.218 54.218 54.500 -0.282 RESID 35 (H): CB 35.000 35.000 32.809 2.191 RESID 35 (H): H 9.110 9.110 9.112 -0.002 RESID 36 (L): N 123.704 123.704 123.792 -0.088 RESID 36 (L): HA 4.084 4.084 4.593 -0.509 RESID 36 (L): CA 53.682 53.682 53.087 0.595 RESID 36 (L): CB 41.631 41.631 44.166 -2.535 RESID 36 (L): H 8.991 8.991 8.524 0.467 RESID 37 (A): N 129.765 129.765 130.660 -0.895 RESID 37 (A): HA 4.327 4.327 4.847 -0.520 RESID 37 (A): CA 49.698 49.698 49.183 0.515 RESID 37 (A): CB 19.428 19.428 18.145 1.283 RESID 37 (A): H 8.050 8.050 8.766 -0.716 RESID 38 (P): HA 4.004 4.004 5.024 -1.020 RESID 38 (P): CA 60.800 60.800 61.360 -0.560 RESID 38 (P): CB 30.528 30.528 31.479 -0.951 RESID 39 (P): HA 4.374 4.374 4.451 -0.077 RESID 39 (P): CA 62.900 62.900 65.004 -2.104 RESID 39 (P): CB 32.000 32.000 31.878 0.122 RESID 40 (S): N 114.906 114.906 110.776 4.130 RESID 40 (S): HA 4.326 4.326 4.362 -0.036 RESID 40 (S): CA 58.700 58.700 58.438 0.262 RESID 40 (S): CB 64.004 64.004 62.811 1.193 RESID 40 (S): H 8.184 8.184 8.355 -0.171 RESID 41 (E): N 121.221 121.221 123.055 -1.834 RESID 41 (E): HA 4.261 4.261 4.212 0.049 RESID 41 (E): CA 56.424 56.424 56.268 0.156 RESID 41 (E): CB 30.514 30.514 30.507 0.007 RESID 41 (E): H 8.401 8.401 7.619 0.782 RESID 42 (Y): N 121.900 121.900 121.734 0.166 RESID 42 (Y): HA 4.780 4.780 4.453 0.327 RESID 42 (Y): CA 55.700 55.700 57.032 -1.331 RESID 42 (Y): CB 38.400 38.400 37.880 0.520 RESID 42 (Y): H 8.117 8.117 8.267 -0.150 RESID 43 (P): HA 4.403 4.403 4.530 -0.127 RESID 43 (P): CA 63.480 63.480 62.134 1.346 RESID 43 (P): CB 31.800 31.800 33.531 -1.731 RESID 44 (G): N 109.030 109.030 106.721 2.309 RESID 44 (G): CA 45.244 45.244 44.785 0.459 RESID 44 (G): H 8.001 8.001 8.751 -0.750 RESID 45 (A): N 123.500 123.500 120.974 2.526 RESID 45 (A): HA 4.312 4.312 4.401 -0.089 RESID 45 (A): CA 52.853 52.853 51.626 1.227 RESID 45 (A): CB 19.322 19.322 19.927 -0.605 RESID 45 (A): H 8.082 8.082 7.235 0.847 RESID 46 (G): N 108.151 108.151 107.019 1.132 RESID 46 (G): CA 45.460 45.460 45.049 0.411 RESID 46 (G): H 8.408 8.408 8.317 0.091 RESID 48 (S): N 116.904 116.904 114.999 1.905 RESID 48 (S): HA 4.700 4.700 4.487 0.213 RESID 48 (S): H 8.044 8.044 8.282 -0.238 RESID 49 (S): HA 4.456 4.456 4.471 -0.015 RESID 49 (S): CA 58.713 58.713 57.141 1.572 RESID 49 (S): CB 64.000 64.000 63.981 0.019 RESID 50 (V): N 120.352 120.352 119.224 1.128 RESID 50 (V): HA 4.033 4.033 3.941 0.092 RESID 50 (V): CA 62.816 62.816 64.315 -1.499 RESID 50 (V): CB 32.416 32.416 31.613 0.803 RESID 50 (V): H 7.890 7.890 8.447 -0.556 RESID 51 (F): N 121.600 121.600 115.789 5.811 RESID 51 (F): HA 4.576 4.576 4.194 0.382 RESID 51 (F): CA 58.198 58.198 58.888 -0.690 RESID 51 (F): CB 39.470 39.470 38.285 1.185 RESID 51 (F): H 7.989 7.989 7.274 0.715 RESID 52 (S): N 116.521 116.521 114.043 2.478 RESID 52 (S): HA 4.429 4.429 4.513 -0.084 RESID 52 (S): C 174.445 174.445 173.763 0.682 RESID 52 (S): CA 58.365 58.365 59.618 -1.253 RESID 52 (S): CB 64.018 64.018 63.959 0.059 RESID 52 (S): H 8.018 8.018 7.813 0.205 RESID 53 (V): N 120.571 120.571 115.503 5.068 RESID 53 (V): HA 4.103 4.103 4.489 -0.386 RESID 53 (V): CA 62.979 62.979 61.582 1.397 RESID 53 (V): CB 32.416 32.416 34.336 -1.920 RESID 53 (V): H 7.959 7.959 7.272 0.687 RESID 54 (L): N 123.703 123.703 123.018 0.685 RESID 54 (L): HA 4.366 4.366 4.576 -0.210 RESID 54 (L): CA 55.500 55.500 55.266 0.234 RESID 54 (L): CB 42.293 42.293 42.603 -0.310 RESID 54 (L): H 8.095 8.095 8.113 -0.018 RESID 55 (S): N 115.309 115.309 114.354 0.955 RESID 55 (S): HA 4.399 4.399 4.551 -0.152 RESID 55 (S): CA 58.365 58.365 58.259 0.106 RESID 55 (S): CB 64.110 64.110 63.807 0.303 RESID 55 (S): H 8.063 8.063 8.032 0.031 RESID 56 (N): HA 4.918 4.918 4.809 0.109 RESID 56 (N): CA 53.151 53.151 52.477 0.674 RESID 56 (N): CB 39.339 39.339 40.072 -0.733 RESID 57 (S): N 115.102 115.102 114.193 0.909 RESID 57 (S): HA 4.694 4.694 4.413 0.281 RESID 57 (S): CA 58.307 58.307 58.559 -0.252 RESID 57 (S): CB 64.838 64.838 64.034 0.803 RESID 57 (S): H 8.065 8.065 8.432 -0.367 RESID 58 (A): N 125.610 125.610 124.510 1.100 RESID 58 (A): HA 4.494 4.494 4.793 -0.299 RESID 58 (A): CA 51.281 51.281 50.681 0.600 RESID 58 (A): CB 22.479 22.479 21.858 0.621 RESID 58 (A): H 8.548 8.548 8.501 0.047 RESID 59 (E): N 120.190 120.190 120.683 -0.493 RESID 59 (E): HA 5.033 5.033 5.070 -0.037 RESID 59 (E): CA 54.004 54.004 54.554 -0.550 RESID 59 (E): CB 34.292 34.292 34.139 0.153 RESID 59 (E): H 8.116 8.116 8.282 -0.166 RESID 60 (V): N 125.380 125.380 126.513 -1.133 RESID 60 (V): HA 4.338 4.338 4.016 0.322 RESID 60 (V): CA 62.784 62.784 63.057 -0.273 RESID 60 (V): CB 30.756 30.756 31.423 -0.667 RESID 60 (V): H 8.531 8.531 8.955 -0.424 RESID 61 (K): N 129.548 129.548 126.208 3.340 RESID 61 (K): HA 4.900 4.900 4.658 0.242 RESID 61 (K): CA 55.584 55.584 54.147 1.437 RESID 61 (K): CB 38.034 38.034 37.168 0.866 RESID 61 (K): H 9.068 9.068 8.671 0.397 RESID 62 (R): N 123.653 123.653 122.407 1.246 RESID 62 (R): HA 5.702 5.702 5.375 0.327 RESID 62 (R): CA 54.386 54.386 54.836 -0.450 RESID 62 (R): CB 31.958 31.958 32.633 -0.675 RESID 62 (R): H 8.749 8.749 8.528 0.221 RESID 63 (E): N 125.033 125.033 123.414 1.619 RESID 63 (E): HA 4.998 4.998 4.776 0.222 RESID 63 (E): CA 54.878 54.878 54.980 -0.102 RESID 63 (E): CB 36.983 36.983 33.881 3.102 RESID 63 (E): H 8.973 8.973 9.175 -0.202 RESID 64 (R): N 121.855 121.855 119.777 2.078 RESID 64 (R): HA 3.900 3.900 3.905 -0.005 RESID 64 (R): CA 56.900 56.900 56.906 -0.006 RESID 64 (R): CB 29.546 29.546 30.168 -0.622 RESID 64 (R): H 9.273 9.273 8.560 0.713 RESID 65 (L): N 124.611 124.611 126.633 -2.022 RESID 65 (L): HA 3.570 3.570 3.795 -0.225 RESID 65 (L): CA 59.010 59.010 58.724 0.286 RESID 65 (L): CB 41.723 41.723 41.842 -0.119 RESID 65 (L): H 8.823 8.823 8.768 0.055 RESID 66 (E): N 115.188 115.188 118.777 -3.589 RESID 66 (E): HA 3.835 3.835 3.675 0.160 RESID 66 (E): CA 59.654 59.654 60.095 -0.441 RESID 66 (E): CB 29.160 29.160 28.663 0.497 RESID 66 (E): H 9.360 9.360 8.766 0.594 RESID 67 (D): N 118.590 118.590 118.995 -0.405 RESID 67 (D): HA 4.460 4.460 4.367 0.093 RESID 67 (D): CA 56.567 56.567 57.050 -0.483 RESID 67 (D): CB 40.670 40.670 40.416 0.254 RESID 67 (D): H 6.806 6.806 8.192 -1.386 RESID 68 (V): N 119.985 119.985 118.431 1.554 RESID 68 (V): HA 3.616 3.616 3.578 0.038 RESID 68 (V): CA 65.070 65.070 64.795 0.275 RESID 68 (V): CB 32.167 32.167 31.518 0.649 RESID 68 (V): H 7.414 7.414 7.837 -0.423 RESID 69 (V): N 116.972 116.972 117.931 -0.959 RESID 69 (V): HA 3.502 3.502 3.443 0.059 RESID 69 (V): CA 65.337 65.337 64.879 0.458 RESID 69 (V): CB 32.036 32.036 31.815 0.221 RESID 69 (V): H 8.261 8.261 8.056 0.205 RESID 70 (G): N 107.311 107.311 107.387 -0.076 RESID 70 (G): CA 47.610 47.610 46.364 1.246 RESID 70 (G): H 7.395 7.395 8.168 -0.773 RESID 71 (G): N 110.582 110.582 110.106 0.476 RESID 71 (G): CA 45.176 45.176 44.574 0.602 RESID 71 (G): H 8.831 8.831 8.474 0.357 RESID 72 (C): N 118.742 118.742 117.553 1.189 RESID 72 (C): HA 4.498 4.498 4.360 0.138 RESID 72 (C): CA 60.154 60.154 59.787 0.367 RESID 72 (C): CB 29.295 29.295 28.509 0.786 RESID 72 (C): H 7.613 7.613 7.821 -0.208 RESID 73 (C): N 120.205 120.205 118.924 1.281 RESID 73 (C): HA 4.531 4.531 4.727 -0.196 RESID 73 (C): CA 59.792 59.792 58.548 1.244 RESID 73 (C): CB 28.046 28.046 30.305 -2.259 RESID 73 (C): H 9.007 9.007 8.799 0.208 RESID 74 (Y): N 119.008 119.008 116.314 2.694 RESID 74 (Y): HA 5.597 5.597 4.543 1.054 RESID 74 (Y): CA 55.590 55.590 56.377 -0.786 RESID 74 (Y): CB 41.876 41.876 40.996 0.880 RESID 74 (Y): H 8.141 8.141 8.037 0.104 RESID 75 (R): N 115.457 115.457 117.303 -1.846 RESID 75 (R): HA 4.639 4.639 4.784 -0.145 RESID 75 (R): CA 53.995 53.995 53.568 0.427 RESID 75 (R): CB 33.235 33.235 35.467 -2.232 RESID 75 (R): H 9.008 9.008 8.517 0.491 RESID 76 (V): N 123.071 123.071 121.482 1.589 RESID 76 (V): HA 4.563 4.563 4.534 0.029 RESID 76 (V): CA 62.968 62.968 61.850 1.118 RESID 76 (V): CB 31.965 31.965 31.871 0.094 RESID 76 (V): H 8.511 8.511 9.188 -0.677 RESID 77 (N): N 126.125 126.125 126.988 -0.863 RESID 77 (N): HA 4.855 4.855 4.893 -0.038 RESID 77 (N): CA 52.072 52.072 53.175 -1.103 RESID 77 (N): CB 38.640 38.640 39.659 -1.019 RESID 77 (N): H 8.824 8.824 9.215 -0.391 RESID 78 (N): N 124.269 124.269 124.051 0.218 RESID 78 (N): HA 5.346 5.346 4.859 0.487 RESID 78 (N): CA 52.124 52.124 52.892 -0.768 RESID 78 (N): CB 36.948 36.948 36.973 -0.025 RESID 78 (N): H 8.685 8.685 8.866 -0.181 RESID 79 (S): N 117.959 117.959 117.229 0.730 RESID 79 (S): HA 4.112 4.112 4.189 -0.077 RESID 79 (S): CA 62.669 62.669 61.133 1.536 RESID 79 (S): CB 63.727 63.727 63.332 0.395 RESID 79 (S): H 8.109 8.109 8.090 0.019 RESID 80 (L): N 121.272 121.272 121.682 -0.410 RESID 80 (L): HA 4.470 4.470 4.060 0.410 RESID 80 (L): CA 55.542 55.542 56.267 -0.725 RESID 80 (L): CB 41.500 41.500 41.290 0.210 RESID 80 (L): H 7.947 7.947 7.960 -0.013 RESID 81 (D): N 121.692 121.692 120.246 1.446 RESID 81 (D): HA 5.090 5.090 4.459 0.631 RESID 81 (D): CA 56.604 56.604 56.646 -0.042 RESID 81 (D): CB 40.300 40.300 41.103 -0.803 RESID 81 (D): H 8.294 8.294 7.891 0.403 RESID 82 (H): HA 4.455 4.455 4.577 -0.122 RESID 82 (H): CA 57.900 57.900 57.354 0.546 RESID 82 (H): CB 29.766 29.766 30.387 -0.621 RESID 83 (E): N 118.940 118.940 118.086 0.854 RESID 83 (E): HA 4.153 4.153 4.037 0.116 RESID 83 (E): CA 56.870 56.870 57.217 -0.347 RESID 83 (E): CB 32.422 32.422 31.109 1.313 RESID 83 (E): H 7.476 7.476 7.605 -0.129 RESID 84 (Y): N 119.225 119.225 117.939 1.286 RESID 84 (Y): HA 4.766 4.766 4.755 0.011 RESID 84 (Y): CA 54.923 54.923 56.209 -1.286 RESID 84 (Y): CB 41.224 41.224 39.884 1.340 RESID 84 (Y): H 8.207 8.207 8.225 -0.018 RESID 85 (Q): N 119.667 119.667 121.867 -2.200 RESID 85 (Q): HA 4.798 4.798 4.488 0.310 RESID 85 (Q): CA 53.203 53.203 54.538 -1.335 RESID 85 (Q): CB 29.366 29.366 28.276 1.090 RESID 85 (Q): H 8.264 8.264 8.858 -0.594 RESID 86 (P): HA 4.422 4.422 4.448 -0.026 RESID 86 (P): CA 62.611 62.611 63.773 -1.162 RESID 86 (P): CB 31.850 31.850 31.989 -0.139 RESID 87 (R): N 121.150 121.150 125.062 -3.912 RESID 87 (R): HA 4.405 4.405 4.716 -0.311 RESID 87 (R): CA 55.600 55.600 53.271 2.329 RESID 87 (R): CB 29.301 29.301 30.280 -0.979 RESID 87 (R): H 8.254 8.254 8.274 -0.020 RESID 88 (P): HA 4.447 4.447 4.508 -0.061 RESID 88 (P): CA 62.979 62.979 62.719 0.260 RESID 88 (P): CB 32.270 32.270 32.268 0.002 RESID 89 (V): N 125.682 125.682 126.474 -0.792 RESID 89 (V): HA 3.501 3.501 3.596 -0.095 RESID 89 (V): CA 67.411 67.411 66.130 1.281 RESID 89 (V): CB 31.635 31.635 31.594 0.041 RESID 89 (V): H 8.678 8.678 8.630 0.048 RESID 90 (E): N 117.092 117.092 119.389 -2.297 RESID 90 (E): HA 4.027 4.027 4.075 -0.048 RESID 90 (E): CA 60.015 60.015 59.466 0.549 RESID 90 (E): CB 28.633 28.633 28.800 -0.167 RESID 90 (E): H 9.318 9.318 8.948 0.370 RESID 91 (V): N 119.967 119.967 120.240 -0.273 RESID 91 (V): HA 3.864 3.864 3.748 0.116 RESID 91 (V): CA 65.000 65.000 65.645 -0.645 RESID 91 (V): CB 31.901 31.901 31.690 0.211 RESID 91 (V): H 7.153 7.153 7.668 -0.515 RESID 92 (I): N 122.669 122.669 121.853 0.816 RESID 92 (I): HA 3.310 3.310 3.845 -0.535 RESID 92 (I): CA 66.711 66.711 65.567 1.144 RESID 92 (I): CB 38.563 38.563 37.853 0.709 RESID 92 (I): H 8.004 8.004 7.499 0.505 RESID 93 (I): N 115.049 115.049 120.173 -5.124 RESID 93 (I): HA 3.532 3.532 3.602 -0.070 RESID 93 (I): CA 65.085 65.085 65.716 -0.631 RESID 93 (I): CB 37.163 37.163 37.507 -0.344 RESID 93 (I): H 8.305 8.305 8.381 -0.076 RESID 94 (S): N 115.196 115.196 116.872 -1.676 RESID 94 (S): HA 4.101 4.101 4.088 0.013 RESID 94 (S): CA 62.300 62.300 62.485 -0.185 RESID 94 (S): H 7.927 7.927 8.201 -0.274 RESID 95 (S): N 117.891 117.891 119.075 -1.184 RESID 95 (S): HA 4.209 4.209 4.175 0.034 RESID 95 (S): CA 62.100 62.100 61.861 0.239 RESID 95 (S): CB 62.714 62.714 62.801 -0.087 RESID 95 (S): H 8.174 8.174 8.369 -0.195 RESID 96 (A): N 123.830 123.830 124.449 -0.619 RESID 96 (A): HA 3.891 3.891 4.048 -0.157 RESID 96 (A): CA 55.276 55.276 55.447 -0.171 RESID 96 (A): CB 19.948 19.948 18.281 1.667 RESID 96 (A): H 8.110 8.110 8.322 -0.212 RESID 97 (K): N 115.893 115.893 117.690 -1.797 RESID 97 (K): HA 3.808 3.808 3.963 -0.155 RESID 97 (K): CA 60.349 60.349 59.563 0.786 RESID 97 (K): CB 32.698 32.698 32.391 0.307 RESID 97 (K): H 8.218 8.218 8.201 0.017 RESID 98 (E): N 117.006 117.006 116.650 0.356 RESID 98 (E): HA 4.140 4.140 4.105 0.035 RESID 98 (E): CA 58.222 58.222 58.084 0.138 RESID 98 (E): CB 29.776 29.776 29.709 0.067 RESID 98 (E): H 7.474 7.474 8.089 -0.615 RESID 99 (M): N 114.572 114.572 117.152 -2.580 RESID 99 (M): HA 4.533 4.533 4.336 0.197 RESID 99 (M): CA 55.292 55.292 56.210 -0.918 RESID 99 (M): CB 33.777 33.777 33.350 0.427 RESID 99 (M): H 7.378 7.378 8.143 -0.765 RESID 100 (V): N 119.104 119.104 118.401 0.703 RESID 100 (V): HA 3.266 3.266 3.641 -0.375 RESID 100 (V): CA 66.047 66.047 65.290 0.757 RESID 100 (V): CB 31.325 31.325 30.989 0.336 RESID 100 (V): H 7.056 7.056 8.110 -1.054 RESID 101 (G): N 116.779 116.779 114.690 2.089 RESID 101 (G): CA 44.651 44.651 44.720 -0.069 RESID 101 (G): H 8.979 8.979 8.774 0.205 RESID 102 (Q): N 119.990 119.990 120.962 -0.972 RESID 102 (Q): HA 4.197 4.197 4.354 -0.157 RESID 102 (Q): C 174.994 174.994 175.343 -0.349 RESID 102 (Q): CA 56.663 56.663 55.572 1.091 RESID 102 (Q): CB 28.936 28.936 29.907 -0.970 RESID 102 (Q): H 8.103 8.103 8.068 0.035 RESID 103 (K): N 120.261 120.261 122.898 -2.637 RESID 103 (K): HA 5.266 5.266 5.081 0.185 RESID 103 (K): CA 54.642 54.642 55.511 -0.869 RESID 103 (K): CB 34.196 34.196 34.296 -0.100 RESID 103 (K): H 8.310 8.310 8.444 -0.134 RESID 104 (M): N 119.868 119.868 122.568 -2.700 RESID 104 (M): HA 4.692 4.692 4.850 -0.158 RESID 104 (M): CA 54.276 54.276 52.596 1.680 RESID 104 (M): CB 36.831 36.831 35.465 1.366 RESID 104 (M): H 8.556 8.556 9.149 -0.593 RESID 105 (K): N 120.932 120.932 123.067 -2.135 RESID 105 (K): HA 4.366 4.366 4.165 0.201 RESID 105 (K): CA 57.100 57.100 56.622 0.478 RESID 105 (K): CB 32.890 32.890 32.633 0.257 RESID 105 (K): H 8.257 8.257 8.364 -0.107 RESID 106 (Y): N 122.600 122.600 121.991 0.609 RESID 106 (Y): HA 4.418 4.418 4.470 -0.052 RESID 106 (Y): CA 56.726 56.726 58.554 -1.828 RESID 106 (Y): CB 38.561 38.561 38.715 -0.154 RESID 106 (Y): H 8.378 8.378 8.237 0.141 RESID 107 (S): N 116.904 116.904 119.030 -2.126 RESID 107 (S): CA 56.717 56.717 57.158 -0.441 RESID 107 (S): CB 63.983 63.983 63.946 0.037 RESID 107 (S): H 8.044 8.044 7.694 0.350 RESID 109 (V): HA 4.013 4.013 4.467 -0.454 RESID 109 (V): CA 64.307 64.307 60.173 4.134 RESID 109 (V): CB 32.000 32.000 34.447 -2.447 RESID 111 (R): HA 4.372 4.372 4.483 -0.111 RESID 111 (R): CA 57.100 57.100 56.666 0.434 RESID 111 (R): CB 28.110 28.110 31.132 -3.022 RESID 113 (C): HA 4.488 4.488 4.516 -0.028 RESID 113 (C): CA 61.609 61.609 62.218 -0.609 RESID 113 (C): CB 26.800 26.800 29.043 -2.243 RESID 114 (E): N 125.287 125.287 122.285 3.002 RESID 114 (E): HA 3.439 3.439 3.431 0.008 RESID 114 (E): CA 58.669 58.669 59.223 -0.554 RESID 114 (E): CB 30.058 30.058 26.877 3.181 RESID 114 (E): H 7.720 7.720 7.735 -0.015 RESID 115 (H): N 119.008 119.008 121.057 -2.049 RESID 115 (H): HA 4.397 4.397 4.178 0.219 RESID 115 (H): CA 58.460 58.460 59.169 -0.709 RESID 115 (H): CB 30.061 30.061 29.507 0.554 RESID 115 (H): H 8.051 8.051 8.242 -0.191 RESID 116 (F): N 117.059 117.059 120.520 -3.461 RESID 116 (F): HA 4.348 4.348 3.981 0.367 RESID 116 (F): CA 61.077 61.077 61.001 0.076 RESID 116 (F): CB 39.598 39.598 39.041 0.557 RESID 116 (F): H 8.168 8.168 7.984 0.184 RESID 117 (V): N 107.857 107.857 115.464 -7.607 RESID 117 (V): HA 3.865 3.865 3.236 0.629 RESID 117 (V): CA 64.591 64.591 65.239 -0.647 RESID 117 (V): CB 30.573 30.573 31.185 -0.612 RESID 117 (V): H 7.080 7.080 8.255 -1.175 RESID 118 (T): N 117.382 117.382 117.723 -0.341 RESID 118 (T): HA 4.046 4.046 3.839 0.207 RESID 118 (T): CA 66.745 66.745 67.123 -0.378 RESID 118 (T): CB 68.185 68.185 68.462 -0.277 RESID 118 (T): H 8.465 8.465 8.110 0.355 RESID 119 (Q): N 121.900 121.900 120.709 1.191 RESID 119 (Q): HA 3.885 3.885 4.060 -0.175 RESID 119 (Q): CA 59.002 59.002 58.835 0.167 RESID 119 (Q): CB 27.611 27.611 28.367 -0.756 RESID 119 (Q): H 8.074 8.074 7.484 0.590 RESID 120 (L): N 117.899 117.899 118.474 -0.575 RESID 120 (L): HA 3.835 3.835 3.913 -0.078 RESID 120 (L): CA 57.427 57.427 57.796 -0.369 RESID 120 (L): CB 42.234 42.234 41.241 0.993 RESID 120 (L): H 6.829 6.829 7.393 -0.564 RESID 121 (R): N 117.250 117.250 117.973 -0.723 RESID 121 (R): HA 3.920 3.920 4.065 -0.145 RESID 121 (R): CA 59.043 59.043 58.750 0.293 RESID 121 (R): CB 30.256 30.256 30.711 -0.455 RESID 121 (R): H 7.677 7.677 7.523 0.154 RESID 122 (Y): N 111.508 111.508 120.796 -9.288 RESID 122 (Y): HA 4.640 4.640 3.875 0.765 RESID 122 (Y): CA 58.522 58.522 60.161 -1.639 RESID 122 (Y): CB 39.674 39.674 38.360 1.314 RESID 122 (Y): H 8.114 8.114 8.725 -0.611 RESID 123 (G): N 109.399 109.399 105.421 3.978 RESID 123 (G): CA 45.341 45.341 43.983 1.358 RESID 123 (G): H 8.032 8.032 7.586 0.446 RESID 124 (K): N 117.936 117.936 120.050 -2.114 RESID 124 (K): HA 4.352 4.352 4.021 0.331 RESID 124 (K): CA 55.200 55.200 55.493 -0.293 RESID 124 (K): CB 33.998 33.998 32.463 1.535 RESID 124 (K): H 7.402 7.402 7.308 0.094 N HA C CA CB H RESID 4 (P): ----- -0.126 ----- 0.913 -0.839 ----- RESID 5 (H): ----- 0.087 ----- 1.187 0.343 -0.833 RESID 6 (Q): ----- -0.053 ----- -0.422 0.552 ----- RESID 7 (E): 2.885 -0.026 ----- -0.599 0.018 -0.120 RESID 8 (P): ----- -0.152 ----- 0.275 -1.033 ----- RESID 9 (K): 2.473 -0.014 ----- 0.519 -1.726 0.390 RESID 10 (P): ----- -0.377 ----- -0.124 0.080 ----- RESID 11 (G): -1.850 ----- ----- 0.232 ----- 0.229 RESID 12 (D): -1.349 0.070 ----- -0.217 1.583 0.297 RESID 13 (L): -3.409 -0.017 ----- -0.528 -1.756 -0.205 RESID 14 (I): -3.051 -0.306 ----- -1.758 -1.181 -0.174 RESID 15 (E): 3.901 -1.399 ----- 0.413 0.010 -0.525 RESID 16 (I): 3.374 -0.152 ----- 1.010 -0.720 -0.142 RESID 17 (F): 1.102 -0.082 ----- 3.659 1.013 0.045 RESID 18 (R): 2.768 0.448 ----- -1.097 -0.972 0.271 RESID 19 (L): -3.274 0.247 ----- 0.229 -1.712 -0.515 RESID 20 (G): 3.578 ----- ----- 0.834 ----- 0.167 RESID 21 (Y): -9.592 0.109 ----- -1.236 -0.769 -1.177 RESID 22 (E): -9.085 0.952 ----- 0.041 1.218 0.009 RESID 23 (H): 2.385 0.817 ----- -0.795 1.754 0.289 RESID 24 (W): 4.674 0.095 ----- -0.231 -1.952 -1.307 RESID 25 (A): -0.334 -0.426 ----- -0.696 -0.375 0.016 RESID 26 (L): -1.604 0.042 ----- 0.597 2.176 -0.196 RESID 27 (Y): -0.926 0.048 ----- 1.253 -1.268 0.434 RESID 28 (I): -1.995 0.047 ----- 0.547 -0.283 0.122 RESID 29 (G): ----- ----- ----- -0.332 ----- -0.128 RESID 30 (D): ----- 0.075 ----- 0.519 -0.137 -2.045 RESID 31 (G): 22.491 ----- ----- 0.336 ----- 0.176 RESID 32 (Y): -0.884 -0.090 ----- 0.118 1.636 0.191 RESID 33 (V): -3.218 0.283 ----- -1.937 -0.985 -0.039 RESID 34 (I): -1.984 0.268 ----- 0.503 0.015 0.112 RESID 35 (H): 2.256 -0.115 ----- -0.282 2.191 -0.002 RESID 36 (L): -0.088 -0.509 ----- 0.595 -2.535 0.467 RESID 37 (A): -0.895 -0.520 ----- 0.515 1.283 -0.716 RESID 38 (P): ----- -1.020 ----- -0.560 -0.951 ----- RESID 39 (P): ----- -0.077 ----- -2.104 0.122 ----- RESID 40 (S): 4.130 -0.036 ----- 0.262 1.193 -0.171 RESID 41 (E): -1.834 0.049 ----- 0.156 0.007 0.782 RESID 42 (Y): 0.166 0.327 ----- -1.331 0.520 -0.150 RESID 43 (P): ----- -0.127 ----- 1.346 -1.731 ----- RESID 44 (G): 2.309 ----- ----- 0.459 ----- -0.750 RESID 45 (A): 2.526 -0.089 ----- 1.227 -0.605 0.847 RESID 46 (G): 1.132 ----- ----- 0.411 ----- 0.091 RESID 48 (S): 1.905 0.213 ----- ----- ----- -0.238 RESID 49 (S): ----- -0.015 ----- 1.572 0.019 ----- RESID 50 (V): 1.128 0.092 ----- -1.499 0.803 -0.556 RESID 51 (F): 5.811 0.382 ----- -0.690 1.185 0.715 RESID 52 (S): 2.478 -0.084 0.682 -1.253 0.059 0.205 RESID 53 (V): 5.068 -0.386 ----- 1.397 -1.920 0.687 RESID 54 (L): 0.685 -0.210 ----- 0.234 -0.310 -0.018 RESID 55 (S): 0.955 -0.152 ----- 0.106 0.303 0.031 RESID 56 (N): ----- 0.109 ----- 0.674 -0.733 ----- RESID 57 (S): 0.909 0.281 ----- -0.252 0.803 -0.367 RESID 58 (A): 1.100 -0.299 ----- 0.600 0.621 0.047 RESID 59 (E): -0.493 -0.037 ----- -0.550 0.153 -0.166 RESID 60 (V): -1.133 0.322 ----- -0.273 -0.667 -0.424 RESID 61 (K): 3.340 0.242 ----- 1.437 0.866 0.397 RESID 62 (R): 1.246 0.327 ----- -0.450 -0.675 0.221 RESID 63 (E): 1.619 0.222 ----- -0.102 3.102 -0.202 RESID 64 (R): 2.078 -0.005 ----- -0.006 -0.622 0.713 RESID 65 (L): -2.022 -0.225 ----- 0.286 -0.119 0.055 RESID 66 (E): -3.589 0.160 ----- -0.441 0.497 0.594 RESID 67 (D): -0.405 0.093 ----- -0.483 0.254 -1.386 RESID 68 (V): 1.554 0.038 ----- 0.275 0.649 -0.423 RESID 69 (V): -0.959 0.059 ----- 0.458 0.221 0.205 RESID 70 (G): -0.076 ----- ----- 1.246 ----- -0.773 RESID 71 (G): 0.476 ----- ----- 0.602 ----- 0.357 RESID 72 (C): 1.189 0.138 ----- 0.367 0.786 -0.208 RESID 73 (C): 1.281 -0.196 ----- 1.244 -2.259 0.208 RESID 74 (Y): 2.694 1.054 ----- -0.786 0.880 0.104 RESID 75 (R): -1.846 -0.145 ----- 0.427 -2.232 0.491 RESID 76 (V): 1.589 0.029 ----- 1.118 0.094 -0.677 RESID 77 (N): -0.863 -0.038 ----- -1.103 -1.019 -0.391 RESID 78 (N): 0.218 0.487 ----- -0.768 -0.025 -0.181 RESID 79 (S): 0.730 -0.077 ----- 1.536 0.395 0.019 RESID 80 (L): -0.410 0.410 ----- -0.725 0.210 -0.013 RESID 81 (D): 1.446 0.631 ----- -0.042 -0.803 0.403 RESID 82 (H): ----- -0.122 ----- 0.546 -0.621 ----- RESID 83 (E): 0.854 0.116 ----- -0.347 1.313 -0.129 RESID 84 (Y): 1.286 0.011 ----- -1.286 1.340 -0.018 RESID 85 (Q): -2.200 0.310 ----- -1.335 1.090 -0.594 RESID 86 (P): ----- -0.026 ----- -1.162 -0.139 ----- RESID 87 (R): -3.912 -0.311 ----- 2.329 -0.979 -0.020 RESID 88 (P): ----- -0.061 ----- 0.260 0.002 ----- RESID 89 (V): -0.792 -0.095 ----- 1.281 0.041 0.048 RESID 90 (E): -2.297 -0.048 ----- 0.549 -0.167 0.370 RESID 91 (V): -0.273 0.116 ----- -0.645 0.211 -0.515 RESID 92 (I): 0.816 -0.535 ----- 1.144 0.709 0.505 RESID 93 (I): -5.124 -0.070 ----- -0.631 -0.344 -0.076 RESID 94 (S): -1.676 0.013 ----- -0.185 ----- -0.274 RESID 95 (S): -1.184 0.034 ----- 0.239 -0.087 -0.195 RESID 96 (A): -0.619 -0.157 ----- -0.171 1.667 -0.212 RESID 97 (K): -1.797 -0.155 ----- 0.786 0.307 0.017 RESID 98 (E): 0.356 0.035 ----- 0.138 0.067 -0.615 RESID 99 (M): -2.580 0.197 ----- -0.918 0.427 -0.765 RESID 100 (V): 0.703 -0.375 ----- 0.757 0.336 -1.054 RESID 101 (G): 2.089 ----- ----- -0.069 ----- 0.205 RESID 102 (Q): -0.972 -0.157 -0.349 1.091 -0.970 0.035 RESID 103 (K): -2.637 0.185 ----- -0.869 -0.100 -0.134 RESID 104 (M): -2.700 -0.158 ----- 1.680 1.366 -0.593 RESID 105 (K): -2.135 0.201 ----- 0.478 0.257 -0.107 RESID 106 (Y): 0.609 -0.052 ----- -1.828 -0.154 0.141 RESID 107 (S): -2.126 ----- ----- -0.441 0.037 0.350 RESID 109 (V): ----- -0.454 ----- 4.134 -2.447 ----- RESID 111 (R): ----- -0.111 ----- 0.434 -3.022 ----- RESID 113 (C): ----- -0.028 ----- -0.609 -2.243 ----- RESID 114 (E): 3.002 0.008 ----- -0.554 3.181 -0.015 RESID 115 (H): -2.049 0.219 ----- -0.709 0.554 -0.191 RESID 116 (F): -3.461 0.367 ----- 0.076 0.557 0.184 RESID 117 (V): -7.607 0.629 ----- -0.647 -0.612 -1.175 RESID 118 (T): -0.341 0.207 ----- -0.378 -0.277 0.355 RESID 119 (Q): 1.191 -0.175 ----- 0.167 -0.756 0.590 RESID 120 (L): -0.575 -0.078 ----- -0.369 0.993 -0.564 RESID 121 (R): -0.723 -0.145 ----- 0.293 -0.455 0.154 RESID 122 (Y): -9.288 0.765 ----- -1.639 1.314 -0.611 RESID 123 (G): 3.978 ----- ----- 1.358 ----- 0.446 RESID 124 (K): -2.114 0.331 ----- -0.293 1.535 0.094 DATA CS_STAT_INFO N RMS: 3.604 ppm Count: 100 Average Difference: 0.013 +/- 3.622 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 125 Average Difference: -0.058 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.542 ppm Count: 2 Average Difference: -0.167 +/- 0.729 ppm DATA CS_STAT_INFO CA RMS: 0.999 ppm Count: 117 Average Difference: -0.087 +/- 0.999 ppm DATA CS_STAT_INFO CB RMS: 1.166 ppm Count: 106 Average Difference: -0.008 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 103 Average Difference: 0.099 +/- 0.501 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (S): N 113.812 113.812 117.440 -3.628 RESID 3 (S): HA 4.697 4.697 4.566 0.131 RESID 3 (S): CA 58.996 58.996 57.113 1.883 RESID 3 (S): CB 63.800 63.800 63.233 0.568 RESID 3 (S): H 7.587 7.587 7.923 -0.336 RESID 4 (P): HA 4.413 4.413 4.652 -0.239 RESID 4 (P): CA 63.354 63.354 63.170 0.184 RESID 4 (P): CB 31.900 31.900 32.380 -0.480 RESID 5 (H): HA 4.557 4.557 4.967 -0.410 RESID 5 (H): CA 56.230 56.230 55.668 0.562 RESID 5 (H): CB 30.500 30.500 32.199 -1.699 RESID 5 (H): H 6.984 6.984 8.698 -1.714 RESID 6 (Q): HA 4.288 4.288 4.639 -0.351 RESID 6 (Q): CA 55.174 55.174 55.428 -0.254 RESID 6 (Q): CB 30.042 30.042 31.366 -1.324 RESID 7 (E): N 124.477 124.477 122.827 1.650 RESID 7 (E): HA 4.489 4.489 4.663 -0.174 RESID 7 (E): CA 54.111 54.111 54.280 -0.169 RESID 7 (E): CB 29.912 29.912 31.569 -1.657 RESID 7 (E): H 8.353 8.353 8.402 -0.049 RESID 8 (P): HA 4.344 4.344 4.518 -0.174 RESID 8 (P): CA 62.398 62.398 62.445 -0.047 RESID 8 (P): CB 31.400 31.400 32.304 -0.904 RESID 9 (K): N 122.328 122.328 120.743 1.585 RESID 9 (K): HA 4.873 4.873 4.827 0.046 RESID 9 (K): CA 53.151 53.151 52.851 0.300 RESID 9 (K): CB 32.139 32.139 33.598 -1.459 RESID 9 (K): H 9.336 9.336 8.931 0.405 RESID 10 (P): HA 3.923 3.923 4.387 -0.464 RESID 10 (P): CA 64.534 64.534 64.394 0.140 RESID 10 (P): CB 31.629 31.629 31.488 0.141 RESID 11 (G): N 112.758 112.758 114.664 -1.906 RESID 11 (G): CA 45.182 45.182 45.097 0.085 RESID 11 (G): H 9.359 9.359 9.193 0.166 RESID 12 (D): N 120.500 120.500 123.377 -2.877 RESID 12 (D): HA 4.870 4.870 5.072 -0.202 RESID 12 (D): CA 55.211 55.211 54.715 0.496 RESID 12 (D): CB 42.946 42.946 41.408 1.538 RESID 12 (D): H 8.277 8.277 8.030 0.247 RESID 13 (L): N 119.594 119.594 122.871 -3.277 RESID 13 (L): HA 4.977 4.977 4.850 0.127 RESID 13 (L): CA 53.989 53.989 54.340 -0.351 RESID 13 (L): CB 41.198 41.198 41.303 -0.105 RESID 13 (L): H 9.103 9.103 9.159 -0.056 RESID 14 (I): N 121.352 121.352 125.047 -3.695 RESID 14 (I): HA 4.610 4.610 4.698 -0.088 RESID 14 (I): CA 58.178 58.178 60.463 -2.285 RESID 14 (I): CB 39.213 39.213 40.154 -0.941 RESID 14 (I): H 9.221 9.221 9.414 -0.193 RESID 15 (E): N 129.555 129.555 127.919 1.636 RESID 15 (E): HA 3.218 3.218 4.603 -1.385 RESID 15 (E): CA 54.448 54.448 54.374 0.074 RESID 15 (E): CB 31.783 31.783 32.596 -0.813 RESID 15 (E): H 8.625 8.625 9.187 -0.562 RESID 16 (I): N 125.258 125.258 125.252 0.006 RESID 16 (I): HA 4.109 4.109 4.565 -0.456 RESID 16 (I): CA 60.500 60.500 59.605 0.895 RESID 16 (I): CB 40.401 40.401 40.497 -0.096 RESID 16 (I): H 8.557 8.557 8.478 0.079 RESID 17 (F): N 127.058 127.058 126.404 0.654 RESID 17 (F): HA 4.502 4.502 5.012 -0.510 RESID 17 (F): CA 58.939 58.939 56.660 2.279 RESID 17 (F): CB 37.496 37.496 41.239 -3.744 RESID 17 (F): H 8.500 8.500 9.107 -0.607 RESID 18 (R): N 124.569 124.569 120.369 4.200 RESID 18 (R): HA 4.650 4.650 4.833 -0.183 RESID 18 (R): CA 54.596 54.596 54.175 0.421 RESID 18 (R): CB 30.206 30.206 34.184 -3.978 RESID 18 (R): H 7.686 7.686 8.930 -1.244 RESID 19 (L): N 121.049 121.049 122.713 -1.664 RESID 19 (L): HA 4.424 4.424 4.207 0.217 RESID 19 (L): CA 56.123 56.123 55.550 0.573 RESID 19 (L): CB 40.296 40.296 41.142 -0.846 RESID 19 (L): H 8.103 8.103 8.636 -0.533 RESID 20 (G): N 115.623 115.623 114.330 1.293 RESID 20 (G): CA 45.736 45.736 45.046 0.690 RESID 20 (G): H 8.686 8.686 8.702 -0.016 RESID 21 (Y): N 115.905 115.905 117.925 -2.020 RESID 21 (Y): HA 4.760 4.760 4.703 0.057 RESID 21 (Y): CA 56.507 56.507 56.791 -0.284 RESID 21 (Y): CB 38.631 38.631 41.682 -3.051 RESID 21 (Y): H 7.433 7.433 7.519 -0.086 RESID 22 (E): N 116.649 116.649 118.641 -1.992 RESID 22 (E): HA 5.160 5.160 5.225 -0.065 RESID 22 (E): CA 56.255 56.255 54.695 1.560 RESID 22 (E): CB 32.167 32.167 32.983 -0.816 RESID 22 (E): H 8.139 8.139 8.672 -0.533 RESID 23 (H): N 122.171 122.171 117.730 4.441 RESID 23 (H): HA 5.588 5.588 4.806 0.782 RESID 23 (H): CA 54.161 54.161 55.123 -0.962 RESID 23 (H): CB 34.370 34.370 33.403 0.967 RESID 23 (H): H 8.943 8.943 8.389 0.554 RESID 24 (W): N 124.412 124.412 118.164 6.248 RESID 24 (W): HA 5.697 5.697 5.630 0.067 RESID 24 (W): CA 55.906 55.906 55.868 0.038 RESID 24 (W): CB 33.156 33.156 34.672 -1.516 RESID 24 (W): H 6.764 6.764 7.859 -1.095 RESID 25 (A): N 121.149 121.149 120.582 0.567 RESID 25 (A): HA 4.861 4.861 5.159 -0.298 RESID 25 (A): CA 50.352 50.352 51.185 -0.833 RESID 25 (A): CB 22.953 22.953 23.293 -0.340 RESID 25 (A): H 9.336 9.336 9.175 0.161 RESID 26 (L): N 122.472 122.472 122.528 -0.056 RESID 26 (L): HA 5.260 5.260 5.362 -0.102 RESID 26 (L): CA 53.641 53.641 52.757 0.884 RESID 26 (L): CB 45.421 45.421 44.118 1.303 RESID 26 (L): H 8.835 8.835 9.044 -0.209 RESID 27 (Y): N 128.215 128.215 128.951 -0.736 RESID 27 (Y): HA 4.752 4.752 4.725 0.027 RESID 27 (Y): CA 59.802 59.802 58.489 1.313 RESID 27 (Y): CB 38.670 38.670 39.917 -1.247 RESID 27 (Y): H 9.750 9.750 9.216 0.534 RESID 28 (I): N 119.796 119.796 122.024 -2.228 RESID 28 (I): HA 4.573 4.573 4.527 0.046 RESID 28 (I): CA 60.818 60.818 60.298 0.520 RESID 28 (I): CB 38.900 38.900 39.053 -0.152 RESID 28 (I): H 8.196 8.196 8.054 0.142 RESID 29 (G): CA 44.000 44.000 44.382 -0.382 RESID 29 (G): H 6.584 6.584 6.810 -0.226 RESID 30 (D): HA 4.422 4.422 4.346 0.076 RESID 30 (D): CA 55.640 55.640 55.054 0.586 RESID 30 (D): CB 40.253 40.253 40.332 -0.079 RESID 30 (D): H 6.837 6.837 8.885 -2.048 RESID 31 (G): N 124.953 124.953 102.459 22.494 RESID 31 (G): CA 45.538 45.538 45.208 0.330 RESID 31 (G): H 8.120 8.120 7.884 0.236 RESID 32 (Y): N 120.196 120.196 120.970 -0.774 RESID 32 (Y): HA 4.930 4.930 5.005 -0.075 RESID 32 (Y): CA 58.788 58.788 58.660 0.128 RESID 32 (Y): CB 41.995 41.995 40.563 1.431 RESID 32 (Y): H 7.843 7.843 7.643 0.200 RESID 33 (V): N 109.892 109.892 113.453 -3.561 RESID 33 (V): HA 5.466 5.466 5.191 0.275 RESID 33 (V): CA 57.460 57.460 59.411 -1.951 RESID 33 (V): CB 35.157 35.157 36.083 -0.926 RESID 33 (V): H 9.242 9.242 9.316 -0.074 RESID 34 (I): N 119.424 119.424 121.576 -2.152 RESID 34 (I): HA 5.555 5.555 5.334 0.221 RESID 34 (I): CA 60.331 60.331 60.006 0.325 RESID 34 (I): CB 40.932 40.932 40.429 0.503 RESID 34 (I): H 9.084 9.084 9.001 0.083 RESID 35 (H): N 123.118 123.118 120.853 2.265 RESID 35 (H): HA 5.158 5.158 5.392 -0.234 RESID 35 (H): CA 54.218 54.218 54.737 -0.519 RESID 35 (H): CB 35.000 35.000 32.172 2.828 RESID 35 (H): H 9.110 9.110 9.124 -0.014 RESID 36 (L): N 123.704 123.704 120.764 2.940 RESID 36 (L): HA 4.084 4.084 4.838 -0.754 RESID 36 (L): CA 53.682 53.682 54.124 -0.442 RESID 36 (L): CB 41.631 41.631 44.105 -2.474 RESID 36 (L): H 8.991 8.991 8.983 0.008 RESID 37 (A): N 129.765 129.765 126.246 3.519 RESID 37 (A): HA 4.327 4.327 4.942 -0.616 RESID 37 (A): CA 49.698 49.698 48.767 0.932 RESID 37 (A): CB 19.428 19.428 19.991 -0.563 RESID 37 (A): H 8.050 8.050 8.782 -0.732 RESID 38 (P): HA 4.004 4.004 4.749 -0.745 RESID 38 (P): CA 60.800 60.800 61.347 -0.547 RESID 38 (P): CB 30.528 30.528 31.972 -1.444 RESID 39 (P): HA 4.374 4.374 4.293 0.081 RESID 39 (P): CA 62.900 62.900 63.911 -1.011 RESID 39 (P): CB 32.000 32.000 31.546 0.454 RESID 40 (S): N 114.906 114.906 109.703 5.203 RESID 40 (S): HA 4.326 4.326 3.837 0.489 RESID 40 (S): CA 58.700 58.700 59.651 -0.951 RESID 40 (S): CB 64.004 64.004 61.784 2.220 RESID 40 (S): H 8.184 8.184 7.677 0.507 RESID 41 (E): N 121.221 121.221 119.148 2.073 RESID 41 (E): HA 4.261 4.261 4.348 -0.087 RESID 41 (E): CA 56.424 56.424 54.865 1.559 RESID 41 (E): CB 30.514 30.514 31.150 -0.636 RESID 41 (E): H 8.401 8.401 7.574 0.827 RESID 42 (Y): N 121.900 121.900 124.362 -2.462 RESID 42 (Y): HA 4.780 4.780 4.685 0.095 RESID 42 (Y): CA 55.700 55.700 60.237 -4.537 RESID 42 (Y): CB 38.400 38.400 36.996 1.404 RESID 42 (Y): H 8.117 8.117 8.508 -0.391 RESID 43 (P): HA 4.403 4.403 4.536 -0.133 RESID 43 (P): CA 63.480 63.480 62.536 0.944 RESID 43 (P): CB 31.800 31.800 32.518 -0.718 RESID 44 (G): N 109.030 109.030 106.629 2.401 RESID 44 (G): CA 45.244 45.244 46.024 -0.780 RESID 44 (G): H 8.001 8.001 8.698 -0.697 RESID 45 (A): N 123.500 123.500 120.488 3.012 RESID 45 (A): HA 4.312 4.312 4.505 -0.193 RESID 45 (A): CA 52.853 52.853 51.451 1.402 RESID 45 (A): CB 19.322 19.322 20.073 -0.751 RESID 45 (A): H 8.082 8.082 7.203 0.879 RESID 46 (G): N 108.151 108.151 105.506 2.645 RESID 46 (G): CA 45.460 45.460 44.267 1.193 RESID 46 (G): H 8.408 8.408 8.334 0.074 RESID 48 (S): N 116.904 116.904 116.583 0.321 RESID 48 (S): HA 4.700 4.700 4.538 0.162 RESID 48 (S): H 8.044 8.044 8.335 -0.291 RESID 49 (S): HA 4.456 4.456 4.418 0.038 RESID 49 (S): CA 58.713 58.713 59.874 -1.161 RESID 49 (S): CB 64.000 64.000 63.111 0.888 RESID 50 (V): N 120.352 120.352 122.430 -2.078 RESID 50 (V): HA 4.033 4.033 3.972 0.061 RESID 50 (V): CA 62.816 62.816 65.349 -2.533 RESID 50 (V): CB 32.416 32.416 31.840 0.576 RESID 50 (V): H 7.890 7.890 8.305 -0.415 RESID 51 (F): N 121.600 121.600 118.585 3.015 RESID 51 (F): HA 4.576 4.576 4.350 0.226 RESID 51 (F): CA 58.198 58.198 60.362 -2.164 RESID 51 (F): CB 39.470 39.470 39.555 -0.085 RESID 51 (F): H 7.989 7.989 7.754 0.235 RESID 52 (S): N 116.521 116.521 113.896 2.625 RESID 52 (S): HA 4.429 4.429 4.393 0.036 RESID 52 (S): C 174.445 174.445 174.355 0.090 RESID 52 (S): CA 58.365 58.365 60.292 -1.927 RESID 52 (S): CB 64.018 64.018 64.433 -0.415 RESID 52 (S): H 8.018 8.018 7.708 0.310 RESID 53 (V): N 120.571 120.571 119.769 0.802 RESID 53 (V): HA 4.103 4.103 4.244 -0.141 RESID 53 (V): CA 62.979 62.979 61.299 1.680 RESID 53 (V): CB 32.416 32.416 34.413 -1.997 RESID 53 (V): H 7.959 7.959 8.071 -0.112 RESID 54 (L): N 123.703 123.703 126.386 -2.683 RESID 54 (L): HA 4.366 4.366 4.706 -0.340 RESID 54 (L): CA 55.500 55.500 53.992 1.508 RESID 54 (L): CB 42.293 42.293 43.881 -1.588 RESID 54 (L): H 8.095 8.095 8.208 -0.113 RESID 55 (S): N 115.309 115.309 115.141 0.168 RESID 55 (S): HA 4.399 4.399 4.224 0.175 RESID 55 (S): CA 58.365 58.365 58.735 -0.370 RESID 55 (S): CB 64.110 64.110 63.457 0.653 RESID 55 (S): H 8.063 8.063 8.528 -0.465 RESID 56 (N): HA 4.918 4.918 4.864 0.054 RESID 56 (N): CA 53.151 53.151 53.022 0.129 RESID 56 (N): CB 39.339 39.339 40.465 -1.126 RESID 57 (S): N 115.102 115.102 115.314 -0.212 RESID 57 (S): HA 4.694 4.694 5.156 -0.462 RESID 57 (S): CA 58.307 58.307 57.654 0.653 RESID 57 (S): CB 64.838 64.838 65.857 -1.019 RESID 57 (S): H 8.065 8.065 8.599 -0.534 RESID 58 (A): N 125.610 125.610 124.941 0.669 RESID 58 (A): HA 4.494 4.494 4.688 -0.194 RESID 58 (A): CA 51.281 51.281 50.627 0.654 RESID 58 (A): CB 22.479 22.479 21.265 1.214 RESID 58 (A): H 8.548 8.548 9.046 -0.498 RESID 59 (E): N 120.190 120.190 121.298 -1.108 RESID 59 (E): HA 5.033 5.033 4.888 0.145 RESID 59 (E): CA 54.004 54.004 54.236 -0.231 RESID 59 (E): CB 34.292 34.292 32.498 1.794 RESID 59 (E): H 8.116 8.116 8.327 -0.211 RESID 60 (V): N 125.380 125.380 126.139 -0.759 RESID 60 (V): HA 4.338 4.338 4.045 0.293 RESID 60 (V): CA 62.784 62.784 62.869 -0.085 RESID 60 (V): CB 30.756 30.756 30.667 0.089 RESID 60 (V): H 8.531 8.531 8.841 -0.310 RESID 61 (K): N 129.548 129.548 126.223 3.325 RESID 61 (K): HA 4.900 4.900 4.665 0.235 RESID 61 (K): CA 55.584 55.584 54.452 1.132 RESID 61 (K): CB 38.034 38.034 37.151 0.883 RESID 61 (K): H 9.068 9.068 8.808 0.260 RESID 62 (R): N 123.653 123.653 122.567 1.086 RESID 62 (R): HA 5.702 5.702 5.304 0.398 RESID 62 (R): CA 54.386 54.386 55.063 -0.677 RESID 62 (R): CB 31.958 31.958 32.185 -0.227 RESID 62 (R): H 8.749 8.749 8.553 0.196 RESID 63 (E): N 125.033 125.033 123.601 1.432 RESID 63 (E): HA 4.998 4.998 4.773 0.225 RESID 63 (E): CA 54.878 54.878 55.204 -0.326 RESID 63 (E): CB 36.983 36.983 34.162 2.821 RESID 63 (E): H 8.973 8.973 9.300 -0.327 RESID 64 (R): N 121.855 121.855 119.776 2.079 RESID 64 (R): HA 3.900 3.900 3.943 -0.043 RESID 64 (R): CA 56.900 56.900 56.752 0.148 RESID 64 (R): CB 29.546 29.546 30.287 -0.741 RESID 64 (R): H 9.273 9.273 8.613 0.660 RESID 65 (L): N 124.611 124.611 126.645 -2.034 RESID 65 (L): HA 3.570 3.570 3.867 -0.297 RESID 65 (L): CA 59.010 59.010 58.630 0.380 RESID 65 (L): CB 41.723 41.723 41.968 -0.245 RESID 65 (L): H 8.823 8.823 8.879 -0.056 RESID 66 (E): N 115.188 115.188 118.120 -2.932 RESID 66 (E): HA 3.835 3.835 3.782 0.053 RESID 66 (E): CA 59.654 59.654 59.640 0.014 RESID 66 (E): CB 29.160 29.160 28.644 0.516 RESID 66 (E): H 9.360 9.360 8.831 0.529 RESID 67 (D): N 118.590 118.590 118.631 -0.041 RESID 67 (D): HA 4.460 4.460 4.379 0.081 RESID 67 (D): CA 56.567 56.567 56.714 -0.147 RESID 67 (D): CB 40.670 40.670 40.440 0.230 RESID 67 (D): H 6.806 6.806 8.132 -1.326 RESID 68 (V): N 119.985 119.985 119.032 0.953 RESID 68 (V): HA 3.616 3.616 3.629 -0.013 RESID 68 (V): CA 65.070 65.070 65.183 -0.113 RESID 68 (V): CB 32.167 32.167 32.002 0.165 RESID 68 (V): H 7.414 7.414 7.886 -0.472 RESID 69 (V): N 116.972 116.972 118.351 -1.379 RESID 69 (V): HA 3.502 3.502 4.031 -0.529 RESID 69 (V): CA 65.337 65.337 61.754 3.583 RESID 69 (V): CB 32.036 32.036 32.084 -0.048 RESID 69 (V): H 8.261 8.261 8.283 -0.022 RESID 70 (G): N 107.311 107.311 107.768 -0.457 RESID 70 (G): CA 47.610 47.610 46.022 1.588 RESID 70 (G): H 7.395 7.395 7.504 -0.109 RESID 71 (G): N 110.582 110.582 113.657 -3.075 RESID 71 (G): CA 45.176 45.176 45.373 -0.197 RESID 71 (G): H 8.831 8.831 8.698 0.133 RESID 72 (C): N 118.742 118.742 116.961 1.781 RESID 72 (C): HA 4.498 4.498 5.060 -0.562 RESID 72 (C): CA 60.154 60.154 57.713 2.441 RESID 72 (C): CB 29.295 29.295 30.581 -1.286 RESID 72 (C): H 7.613 7.613 7.714 -0.101 RESID 73 (C): N 120.205 120.205 121.419 -1.214 RESID 73 (C): HA 4.531 4.531 4.966 -0.435 RESID 73 (C): CA 59.792 59.792 57.977 1.815 RESID 73 (C): CB 28.046 28.046 29.219 -1.173 RESID 73 (C): H 9.007 9.007 8.893 0.114 RESID 74 (Y): N 119.008 119.008 120.058 -1.050 RESID 74 (Y): HA 5.597 5.597 5.562 0.035 RESID 74 (Y): CA 55.590 55.590 56.504 -0.914 RESID 74 (Y): CB 41.876 41.876 40.673 1.203 RESID 74 (Y): H 8.141 8.141 8.414 -0.273 RESID 75 (R): N 115.457 115.457 120.501 -5.044 RESID 75 (R): HA 4.639 4.639 4.597 0.042 RESID 75 (R): CA 53.995 53.995 54.897 -0.902 RESID 75 (R): CB 33.235 33.235 35.232 -1.997 RESID 75 (R): H 9.008 9.008 9.128 -0.120 RESID 76 (V): N 123.071 123.071 123.605 -0.534 RESID 76 (V): HA 4.563 4.563 4.609 -0.046 RESID 76 (V): CA 62.968 62.968 62.118 0.850 RESID 76 (V): CB 31.965 31.965 31.569 0.397 RESID 76 (V): H 8.511 8.511 9.314 -0.803 RESID 77 (N): N 126.125 126.125 127.807 -1.682 RESID 77 (N): HA 4.855 4.855 4.926 -0.071 RESID 77 (N): CA 52.072 52.072 52.273 -0.201 RESID 77 (N): CB 38.640 38.640 39.112 -0.472 RESID 77 (N): H 8.824 8.824 8.969 -0.145 RESID 78 (N): N 124.269 124.269 121.868 2.401 RESID 78 (N): HA 5.346 5.346 4.772 0.574 RESID 78 (N): CA 52.124 52.124 53.226 -1.102 RESID 78 (N): CB 36.948 36.948 37.119 -0.171 RESID 78 (N): H 8.685 8.685 8.772 -0.087 RESID 79 (S): N 117.959 117.959 117.803 0.156 RESID 79 (S): HA 4.112 4.112 4.269 -0.157 RESID 79 (S): CA 62.669 62.669 60.818 1.851 RESID 79 (S): CB 63.727 63.727 63.516 0.211 RESID 79 (S): H 8.109 8.109 8.132 -0.023 RESID 80 (L): N 121.272 121.272 120.321 0.951 RESID 80 (L): HA 4.470 4.470 4.240 0.230 RESID 80 (L): CA 55.542 55.542 55.656 -0.114 RESID 80 (L): CB 41.500 41.500 41.363 0.137 RESID 80 (L): H 7.947 7.947 8.138 -0.191 RESID 81 (D): N 121.692 121.692 120.456 1.236 RESID 81 (D): HA 5.090 5.090 4.401 0.689 RESID 81 (D): CA 56.604 56.604 56.934 -0.330 RESID 81 (D): CB 40.300 40.300 41.020 -0.720 RESID 81 (D): H 8.294 8.294 7.854 0.440 RESID 82 (H): HA 4.455 4.455 4.521 -0.066 RESID 82 (H): CA 57.900 57.900 58.133 -0.233 RESID 82 (H): CB 29.766 29.766 30.439 -0.672 RESID 83 (E): N 118.940 118.940 118.153 0.787 RESID 83 (E): HA 4.153 4.153 4.028 0.125 RESID 83 (E): CA 56.870 56.870 56.924 -0.054 RESID 83 (E): CB 32.422 32.422 30.996 1.426 RESID 83 (E): H 7.476 7.476 7.774 -0.298 RESID 84 (Y): N 119.225 119.225 118.603 0.622 RESID 84 (Y): HA 4.766 4.766 4.805 -0.039 RESID 84 (Y): CA 54.923 54.923 56.422 -1.499 RESID 84 (Y): CB 41.224 41.224 40.083 1.141 RESID 84 (Y): H 8.207 8.207 7.961 0.246 RESID 85 (Q): N 119.667 119.667 119.992 -0.325 RESID 85 (Q): HA 4.798 4.798 4.442 0.356 RESID 85 (Q): CA 53.203 53.203 54.637 -1.434 RESID 85 (Q): CB 29.366 29.366 28.227 1.139 RESID 85 (Q): H 8.264 8.264 8.602 -0.338 RESID 86 (P): HA 4.422 4.422 4.333 0.089 RESID 86 (P): CA 62.611 62.611 63.880 -1.269 RESID 86 (P): CB 31.850 31.850 32.020 -0.170 RESID 87 (R): N 121.150 121.150 121.581 -0.431 RESID 87 (R): HA 4.405 4.405 4.704 -0.299 RESID 87 (R): CA 55.600 55.600 53.136 2.464 RESID 87 (R): CB 29.301 29.301 30.258 -0.957 RESID 87 (R): H 8.254 8.254 8.355 -0.101 RESID 88 (P): HA 4.447 4.447 4.696 -0.249 RESID 88 (P): CA 62.979 62.979 62.579 0.400 RESID 88 (P): CB 32.270 32.270 32.600 -0.330 RESID 89 (V): N 125.682 125.682 126.223 -0.541 RESID 89 (V): HA 3.501 3.501 3.621 -0.120 RESID 89 (V): CA 67.411 67.411 65.369 2.042 RESID 89 (V): CB 31.635 31.635 32.143 -0.508 RESID 89 (V): H 8.678 8.678 8.584 0.094 RESID 90 (E): N 117.092 117.092 118.817 -1.725 RESID 90 (E): HA 4.027 4.027 4.086 -0.059 RESID 90 (E): CA 60.015 60.015 59.349 0.666 RESID 90 (E): CB 28.633 28.633 28.809 -0.176 RESID 90 (E): H 9.318 9.318 8.823 0.495 RESID 91 (V): N 119.967 119.967 119.873 0.094 RESID 91 (V): HA 3.864 3.864 3.774 0.090 RESID 91 (V): CA 65.000 65.000 65.562 -0.562 RESID 91 (V): CB 31.901 31.901 31.267 0.634 RESID 91 (V): H 7.153 7.153 7.642 -0.489 RESID 92 (I): N 122.669 122.669 121.751 0.918 RESID 92 (I): HA 3.310 3.310 3.948 -0.638 RESID 92 (I): CA 66.711 66.711 65.501 1.210 RESID 92 (I): CB 38.563 38.563 37.931 0.632 RESID 92 (I): H 8.004 8.004 7.236 0.768 RESID 93 (I): N 115.049 115.049 120.228 -5.179 RESID 93 (I): HA 3.532 3.532 3.616 -0.084 RESID 93 (I): CA 65.085 65.085 65.692 -0.607 RESID 93 (I): CB 37.163 37.163 37.601 -0.438 RESID 93 (I): H 8.305 8.305 8.267 0.038 RESID 94 (S): N 115.196 115.196 116.205 -1.009 RESID 94 (S): HA 4.101 4.101 4.096 0.005 RESID 94 (S): CA 62.300 62.300 62.697 -0.397 RESID 94 (S): H 7.927 7.927 8.488 -0.560 RESID 95 (S): N 117.891 117.891 117.913 -0.022 RESID 95 (S): HA 4.209 4.209 4.146 0.063 RESID 95 (S): CA 62.100 62.100 61.618 0.482 RESID 95 (S): CB 62.714 62.714 62.886 -0.173 RESID 95 (S): H 8.174 8.174 8.097 0.077 RESID 96 (A): N 123.830 123.830 124.037 -0.207 RESID 96 (A): HA 3.891 3.891 4.091 -0.200 RESID 96 (A): CA 55.276 55.276 55.419 -0.143 RESID 96 (A): CB 19.948 19.948 18.318 1.630 RESID 96 (A): H 8.110 8.110 8.076 0.034 RESID 97 (K): N 115.893 115.893 118.761 -2.868 RESID 97 (K): HA 3.808 3.808 4.019 -0.211 RESID 97 (K): CA 60.349 60.349 59.159 1.190 RESID 97 (K): CB 32.698 32.698 32.460 0.238 RESID 97 (K): H 8.218 8.218 8.253 -0.035 RESID 98 (E): N 117.006 117.006 117.514 -0.508 RESID 98 (E): HA 4.140 4.140 4.064 0.076 RESID 98 (E): CA 58.222 58.222 58.783 -0.561 RESID 98 (E): CB 29.776 29.776 29.935 -0.159 RESID 98 (E): H 7.474 7.474 8.224 -0.750 RESID 99 (M): N 114.572 114.572 115.441 -0.869 RESID 99 (M): HA 4.533 4.533 4.378 0.155 RESID 99 (M): CA 55.292 55.292 55.763 -0.471 RESID 99 (M): CB 33.777 33.777 33.234 0.543 RESID 99 (M): H 7.378 7.378 8.027 -0.649 RESID 100 (V): N 119.104 119.104 118.454 0.650 RESID 100 (V): HA 3.266 3.266 3.491 -0.225 RESID 100 (V): CA 66.047 66.047 65.146 0.901 RESID 100 (V): CB 31.325 31.325 30.713 0.612 RESID 100 (V): H 7.056 7.056 8.119 -1.063 RESID 101 (G): N 116.779 116.779 115.130 1.649 RESID 101 (G): CA 44.651 44.651 45.128 -0.477 RESID 101 (G): H 8.979 8.979 8.981 -0.002 RESID 102 (Q): N 119.990 119.990 121.188 -1.198 RESID 102 (Q): HA 4.197 4.197 4.373 -0.176 RESID 102 (Q): C 174.994 174.994 174.994 0.000 RESID 102 (Q): CA 56.663 56.663 55.020 1.643 RESID 102 (Q): CB 28.936 28.936 30.470 -1.534 RESID 102 (Q): H 8.103 8.103 8.180 -0.077 RESID 103 (K): N 120.261 120.261 120.907 -0.646 RESID 103 (K): HA 5.266 5.266 5.237 0.029 RESID 103 (K): CA 54.642 54.642 55.521 -0.879 RESID 103 (K): CB 34.196 34.196 34.624 -0.429 RESID 103 (K): H 8.310 8.310 8.371 -0.061 RESID 104 (M): N 119.868 119.868 122.151 -2.283 RESID 104 (M): HA 4.692 4.692 4.803 -0.111 RESID 104 (M): CA 54.276 54.276 53.107 1.169 RESID 104 (M): CB 36.831 36.831 35.676 1.155 RESID 104 (M): H 8.556 8.556 9.165 -0.609 RESID 105 (K): N 120.932 120.932 121.449 -0.517 RESID 105 (K): HA 4.366 4.366 4.176 0.190 RESID 105 (K): CA 57.100 57.100 57.368 -0.268 RESID 105 (K): CB 32.890 32.890 32.408 0.482 RESID 105 (K): H 8.257 8.257 8.418 -0.161 RESID 106 (Y): N 122.600 122.600 126.516 -3.916 RESID 106 (Y): HA 4.418 4.418 4.557 -0.139 RESID 106 (Y): CA 56.726 56.726 57.678 -0.952 RESID 106 (Y): CB 38.561 38.561 40.117 -1.556 RESID 106 (Y): H 8.378 8.378 7.962 0.416 RESID 107 (S): N 116.904 116.904 118.759 -1.855 RESID 107 (S): CA 56.717 56.717 58.144 -1.427 RESID 107 (S): CB 63.983 63.983 61.318 2.665 RESID 107 (S): H 8.044 8.044 8.032 0.012 RESID 109 (V): HA 4.013 4.013 3.574 0.439 RESID 109 (V): CA 64.307 64.307 64.502 -0.196 RESID 109 (V): CB 32.000 32.000 31.271 0.729 RESID 111 (R): HA 4.372 4.372 4.248 0.124 RESID 111 (R): CA 57.100 57.100 57.781 -0.681 RESID 111 (R): CB 28.110 28.110 30.784 -2.674 RESID 113 (C): HA 4.488 4.488 4.292 0.196 RESID 113 (C): CA 61.609 61.609 61.925 -0.316 RESID 113 (C): CB 26.800 26.800 27.635 -0.835 RESID 114 (E): N 125.287 125.287 120.057 5.230 RESID 114 (E): HA 3.439 3.439 3.634 -0.195 RESID 114 (E): CA 58.669 58.669 58.786 -0.117 RESID 114 (E): CB 30.058 30.058 27.050 3.008 RESID 114 (E): H 7.720 7.720 8.398 -0.678 RESID 115 (H): N 119.008 119.008 119.810 -0.802 RESID 115 (H): HA 4.397 4.397 4.205 0.192 RESID 115 (H): CA 58.460 58.460 59.438 -0.978 RESID 115 (H): CB 30.061 30.061 29.444 0.617 RESID 115 (H): H 8.051 8.051 8.331 -0.280 RESID 116 (F): N 117.059 117.059 120.204 -3.145 RESID 116 (F): HA 4.348 4.348 4.294 0.054 RESID 116 (F): CA 61.077 61.077 60.514 0.563 RESID 116 (F): CB 39.598 39.598 38.927 0.671 RESID 116 (F): H 8.168 8.168 7.640 0.528 RESID 117 (V): N 107.857 107.857 113.964 -6.107 RESID 117 (V): HA 3.865 3.865 3.155 0.710 RESID 117 (V): CA 64.591 64.591 64.572 0.019 RESID 117 (V): CB 30.573 30.573 31.544 -0.971 RESID 117 (V): H 7.080 7.080 7.344 -0.264 RESID 118 (T): N 117.382 117.382 113.449 3.933 RESID 118 (T): HA 4.046 4.046 3.881 0.165 RESID 118 (T): CA 66.745 66.745 65.926 0.819 RESID 118 (T): CB 68.185 68.185 68.225 -0.041 RESID 118 (T): H 8.465 8.465 8.092 0.373 RESID 119 (Q): N 121.900 121.900 120.631 1.269 RESID 119 (Q): HA 3.885 3.885 4.172 -0.287 RESID 119 (Q): CA 59.002 59.002 58.588 0.414 RESID 119 (Q): CB 27.611 27.611 28.427 -0.816 RESID 119 (Q): H 8.074 8.074 7.704 0.370 RESID 120 (L): N 117.899 117.899 118.440 -0.541 RESID 120 (L): HA 3.835 3.835 4.055 -0.220 RESID 120 (L): CA 57.427 57.427 57.297 0.130 RESID 120 (L): CB 42.234 42.234 41.348 0.886 RESID 120 (L): H 6.829 6.829 7.228 -0.399 RESID 121 (R): N 117.250 117.250 118.427 -1.177 RESID 121 (R): HA 3.920 3.920 4.145 -0.225 RESID 121 (R): CA 59.043 59.043 58.597 0.446 RESID 121 (R): CB 30.256 30.256 30.776 -0.519 RESID 121 (R): H 7.677 7.677 7.628 0.049 RESID 122 (Y): N 111.508 111.508 120.934 -9.426 RESID 122 (Y): HA 4.640 4.640 4.081 0.559 RESID 122 (Y): CA 58.522 58.522 60.183 -1.661 RESID 122 (Y): CB 39.674 39.674 38.746 0.928 RESID 122 (Y): H 8.114 8.114 8.529 -0.415 RESID 123 (G): N 109.399 109.399 104.524 4.875 RESID 123 (G): CA 45.341 45.341 44.655 0.686 RESID 123 (G): H 8.032 8.032 7.909 0.123 RESID 124 (K): N 117.936 117.936 120.178 -2.242 RESID 124 (K): HA 4.352 4.352 4.070 0.282 RESID 124 (K): CA 55.200 55.200 58.056 -2.856 RESID 124 (K): CB 33.998 33.998 32.482 1.516 RESID 124 (K): H 7.402 7.402 7.358 0.044 N HA C CA CB H RESID 4 (P): ----- -0.239 ----- 0.184 -0.480 ----- RESID 5 (H): ----- -0.410 ----- 0.562 -1.699 -1.714 RESID 6 (Q): ----- -0.351 ----- -0.254 -1.324 ----- RESID 7 (E): 1.650 -0.174 ----- -0.169 -1.657 -0.049 RESID 8 (P): ----- -0.174 ----- -0.047 -0.904 ----- RESID 9 (K): 1.585 0.046 ----- 0.300 -1.459 0.405 RESID 10 (P): ----- -0.464 ----- 0.140 0.141 ----- RESID 11 (G): -1.906 ----- ----- 0.085 ----- 0.166 RESID 12 (D): -2.877 -0.202 ----- 0.496 1.538 0.247 RESID 13 (L): -3.277 0.127 ----- -0.351 -0.105 -0.056 RESID 14 (I): -3.695 -0.088 ----- -2.285 -0.941 -0.193 RESID 15 (E): 1.636 -1.385 ----- 0.074 -0.813 -0.562 RESID 16 (I): 0.006 -0.456 ----- 0.895 -0.096 0.079 RESID 17 (F): 0.654 -0.510 ----- 2.279 -3.744 -0.607 RESID 18 (R): 4.200 -0.183 ----- 0.421 -3.978 -1.244 RESID 19 (L): -1.664 0.217 ----- 0.573 -0.846 -0.533 RESID 20 (G): 1.293 ----- ----- 0.690 ----- -0.016 RESID 21 (Y): -2.020 0.057 ----- -0.284 -3.051 -0.086 RESID 22 (E): -1.992 -0.065 ----- 1.560 -0.816 -0.533 RESID 23 (H): 4.441 0.782 ----- -0.962 0.967 0.554 RESID 24 (W): 6.248 0.067 ----- 0.038 -1.516 -1.095 RESID 25 (A): 0.567 -0.298 ----- -0.833 -0.340 0.161 RESID 26 (L): -0.056 -0.102 ----- 0.884 1.303 -0.209 RESID 27 (Y): -0.736 0.027 ----- 1.313 -1.247 0.534 RESID 28 (I): -2.228 0.046 ----- 0.520 -0.152 0.142 RESID 29 (G): ----- ----- ----- -0.382 ----- -0.226 RESID 30 (D): ----- 0.076 ----- 0.586 -0.079 -2.048 RESID 31 (G): 22.494 ----- ----- 0.330 ----- 0.236 RESID 32 (Y): -0.774 -0.075 ----- 0.128 1.431 0.200 RESID 33 (V): -3.561 0.275 ----- -1.951 -0.926 -0.074 RESID 34 (I): -2.152 0.221 ----- 0.325 0.503 0.083 RESID 35 (H): 2.265 -0.234 ----- -0.519 2.828 -0.014 RESID 36 (L): 2.940 -0.754 ----- -0.442 -2.474 0.008 RESID 37 (A): 3.519 -0.616 ----- 0.932 -0.563 -0.732 RESID 38 (P): ----- -0.745 ----- -0.547 -1.444 ----- RESID 39 (P): ----- 0.081 ----- -1.011 0.454 ----- RESID 40 (S): 5.203 0.489 ----- -0.951 2.220 0.507 RESID 41 (E): 2.073 -0.087 ----- 1.559 -0.636 0.827 RESID 42 (Y): -2.462 0.095 ----- -4.537 1.404 -0.391 RESID 43 (P): ----- -0.133 ----- 0.944 -0.718 ----- RESID 44 (G): 2.401 ----- ----- -0.780 ----- -0.697 RESID 45 (A): 3.012 -0.193 ----- 1.402 -0.751 0.879 RESID 46 (G): 2.645 ----- ----- 1.193 ----- 0.074 RESID 48 (S): 0.321 0.162 ----- ----- ----- -0.291 RESID 49 (S): ----- 0.038 ----- -1.161 0.888 ----- RESID 50 (V): -2.078 0.061 ----- -2.533 0.576 -0.415 RESID 51 (F): 3.015 0.226 ----- -2.164 -0.085 0.235 RESID 52 (S): 2.625 0.036 0.090 -1.927 -0.415 0.310 RESID 53 (V): 0.802 -0.141 ----- 1.680 -1.997 -0.112 RESID 54 (L): -2.683 -0.340 ----- 1.508 -1.588 -0.113 RESID 55 (S): 0.168 0.175 ----- -0.370 0.653 -0.465 RESID 56 (N): ----- 0.054 ----- 0.129 -1.126 ----- RESID 57 (S): -0.212 -0.462 ----- 0.653 -1.019 -0.534 RESID 58 (A): 0.669 -0.194 ----- 0.654 1.214 -0.498 RESID 59 (E): -1.108 0.145 ----- -0.231 1.794 -0.211 RESID 60 (V): -0.759 0.293 ----- -0.085 0.089 -0.310 RESID 61 (K): 3.325 0.235 ----- 1.132 0.883 0.260 RESID 62 (R): 1.086 0.398 ----- -0.677 -0.227 0.196 RESID 63 (E): 1.432 0.225 ----- -0.326 2.821 -0.327 RESID 64 (R): 2.079 -0.043 ----- 0.148 -0.741 0.660 RESID 65 (L): -2.034 -0.297 ----- 0.380 -0.245 -0.056 RESID 66 (E): -2.932 0.053 ----- 0.014 0.516 0.529 RESID 67 (D): -0.041 0.081 ----- -0.147 0.230 -1.326 RESID 68 (V): 0.953 -0.013 ----- -0.113 0.165 -0.472 RESID 69 (V): -1.379 -0.529 ----- 3.583 -0.048 -0.022 RESID 70 (G): -0.457 ----- ----- 1.588 ----- -0.109 RESID 71 (G): -3.075 ----- ----- -0.197 ----- 0.133 RESID 72 (C): 1.781 -0.562 ----- 2.441 -1.286 -0.101 RESID 73 (C): -1.214 -0.435 ----- 1.815 -1.173 0.114 RESID 74 (Y): -1.050 0.035 ----- -0.914 1.203 -0.273 RESID 75 (R): -5.044 0.042 ----- -0.902 -1.997 -0.120 RESID 76 (V): -0.534 -0.046 ----- 0.850 0.397 -0.803 RESID 77 (N): -1.682 -0.071 ----- -0.201 -0.472 -0.145 RESID 78 (N): 2.401 0.574 ----- -1.102 -0.171 -0.087 RESID 79 (S): 0.156 -0.157 ----- 1.851 0.211 -0.023 RESID 80 (L): 0.951 0.230 ----- -0.114 0.137 -0.191 RESID 81 (D): 1.236 0.689 ----- -0.330 -0.720 0.440 RESID 82 (H): ----- -0.066 ----- -0.233 -0.672 ----- RESID 83 (E): 0.787 0.125 ----- -0.054 1.426 -0.298 RESID 84 (Y): 0.622 -0.039 ----- -1.499 1.141 0.246 RESID 85 (Q): -0.325 0.356 ----- -1.434 1.139 -0.338 RESID 86 (P): ----- 0.089 ----- -1.269 -0.170 ----- RESID 87 (R): -0.431 -0.299 ----- 2.464 -0.957 -0.101 RESID 88 (P): ----- -0.249 ----- 0.400 -0.330 ----- RESID 89 (V): -0.541 -0.120 ----- 2.042 -0.508 0.094 RESID 90 (E): -1.725 -0.059 ----- 0.666 -0.176 0.495 RESID 91 (V): 0.094 0.090 ----- -0.562 0.634 -0.489 RESID 92 (I): 0.918 -0.638 ----- 1.210 0.632 0.768 RESID 93 (I): -5.179 -0.084 ----- -0.607 -0.438 0.038 RESID 94 (S): -1.009 0.005 ----- -0.397 ----- -0.560 RESID 95 (S): -0.022 0.063 ----- 0.482 -0.173 0.077 RESID 96 (A): -0.207 -0.200 ----- -0.143 1.630 0.034 RESID 97 (K): -2.868 -0.211 ----- 1.190 0.238 -0.035 RESID 98 (E): -0.508 0.076 ----- -0.561 -0.159 -0.750 RESID 99 (M): -0.869 0.155 ----- -0.471 0.543 -0.649 RESID 100 (V): 0.650 -0.225 ----- 0.901 0.612 -1.063 RESID 101 (G): 1.649 ----- ----- -0.477 ----- -0.002 RESID 102 (Q): -1.198 -0.176 0.000 1.643 -1.534 -0.077 RESID 103 (K): -0.646 0.029 ----- -0.879 -0.429 -0.061 RESID 104 (M): -2.283 -0.111 ----- 1.169 1.155 -0.609 RESID 105 (K): -0.517 0.190 ----- -0.268 0.482 -0.161 RESID 106 (Y): -3.916 -0.139 ----- -0.952 -1.556 0.416 RESID 107 (S): -1.855 ----- ----- -1.427 2.665 0.012 RESID 109 (V): ----- 0.439 ----- -0.196 0.729 ----- RESID 111 (R): ----- 0.124 ----- -0.681 -2.674 ----- RESID 113 (C): ----- 0.196 ----- -0.316 -0.835 ----- RESID 114 (E): 5.230 -0.195 ----- -0.117 3.008 -0.678 RESID 115 (H): -0.802 0.192 ----- -0.978 0.617 -0.280 RESID 116 (F): -3.145 0.054 ----- 0.563 0.671 0.528 RESID 117 (V): -6.107 0.710 ----- 0.019 -0.971 -0.264 RESID 118 (T): 3.933 0.165 ----- 0.819 -0.041 0.373 RESID 119 (Q): 1.269 -0.287 ----- 0.414 -0.816 0.370 RESID 120 (L): -0.541 -0.220 ----- 0.130 0.886 -0.399 RESID 121 (R): -1.177 -0.225 ----- 0.446 -0.519 0.049 RESID 122 (Y): -9.426 0.559 ----- -1.661 0.928 -0.415 RESID 123 (G): 4.875 ----- ----- 0.686 ----- 0.123 RESID 124 (K): -2.242 0.282 ----- -2.856 1.516 0.044 DATA CS_STAT_INFO N RMS: 3.409 ppm Count: 100 Average Difference: -0.050 +/- 3.426 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 125 Average Difference: -0.005 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.064 ppm Count: 2 Average Difference: -0.045 +/- 0.064 ppm DATA CS_STAT_INFO CA RMS: 1.171 ppm Count: 117 Average Difference: -0.052 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 106 Average Difference: 0.125 +/- 1.278 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 103 Average Difference: 0.136 +/- 0.491 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (S): N 113.812 113.812 116.414 -2.602 RESID 3 (S): HA 4.697 4.697 4.891 -0.194 RESID 3 (S): CA 58.996 58.996 57.233 1.762 RESID 3 (S): CB 63.800 63.800 63.269 0.531 RESID 3 (S): H 7.587 7.587 8.671 -1.084 RESID 4 (P): HA 4.413 4.413 4.547 -0.134 RESID 4 (P): CA 63.354 63.354 62.749 0.605 RESID 4 (P): CB 31.900 31.900 32.155 -0.255 RESID 5 (H): HA 4.557 4.557 4.562 -0.005 RESID 5 (H): CA 56.230 56.230 55.223 1.007 RESID 5 (H): CB 30.500 30.500 30.602 -0.102 RESID 5 (H): H 6.984 6.984 7.974 -0.990 RESID 6 (Q): HA 4.288 4.288 4.331 -0.043 RESID 6 (Q): CA 55.174 55.174 56.081 -0.908 RESID 6 (Q): CB 30.042 30.042 29.411 0.631 RESID 7 (E): N 124.477 124.477 123.712 0.765 RESID 7 (E): HA 4.489 4.489 4.683 -0.194 RESID 7 (E): CA 54.111 54.111 53.433 0.678 RESID 7 (E): CB 29.912 29.912 31.853 -1.941 RESID 7 (E): H 8.353 8.353 8.357 -0.004 RESID 8 (P): HA 4.344 4.344 4.490 -0.146 RESID 8 (P): CA 62.398 62.398 62.116 0.282 RESID 8 (P): CB 31.400 31.400 32.413 -1.013 RESID 9 (K): N 122.328 122.328 120.149 2.179 RESID 9 (K): HA 4.873 4.873 4.868 0.005 RESID 9 (K): CA 53.151 53.151 52.951 0.200 RESID 9 (K): CB 32.139 32.139 33.791 -1.651 RESID 9 (K): H 9.336 9.336 9.010 0.326 RESID 10 (P): HA 3.923 3.923 4.293 -0.370 RESID 10 (P): CA 64.534 64.534 64.685 -0.151 RESID 10 (P): CB 31.629 31.629 31.527 0.102 RESID 11 (G): N 112.758 112.758 114.671 -1.913 RESID 11 (G): CA 45.182 45.182 44.928 0.254 RESID 11 (G): H 9.359 9.359 9.144 0.215 RESID 12 (D): N 120.500 120.500 121.765 -1.265 RESID 12 (D): HA 4.870 4.870 4.892 -0.022 RESID 12 (D): CA 55.211 55.211 54.986 0.225 RESID 12 (D): CB 42.946 42.946 41.395 1.551 RESID 12 (D): H 8.277 8.277 7.962 0.315 RESID 13 (L): N 119.594 119.594 123.807 -4.213 RESID 13 (L): HA 4.977 4.977 4.854 0.123 RESID 13 (L): CA 53.989 53.989 54.887 -0.898 RESID 13 (L): CB 41.198 41.198 42.517 -1.319 RESID 13 (L): H 9.103 9.103 9.353 -0.250 RESID 14 (I): N 121.352 121.352 124.391 -3.039 RESID 14 (I): HA 4.610 4.610 4.847 -0.237 RESID 14 (I): CA 58.178 58.178 58.437 -0.259 RESID 14 (I): CB 39.213 39.213 38.111 1.101 RESID 14 (I): H 9.221 9.221 9.407 -0.186 RESID 15 (E): N 129.555 129.555 128.127 1.428 RESID 15 (E): HA 3.218 3.218 4.160 -0.942 RESID 15 (E): CA 54.448 54.448 54.367 0.081 RESID 15 (E): CB 31.783 31.783 31.997 -0.214 RESID 15 (E): H 8.625 8.625 9.108 -0.483 RESID 16 (I): N 125.258 125.258 125.537 -0.279 RESID 16 (I): HA 4.109 4.109 4.366 -0.257 RESID 16 (I): CA 60.500 60.500 59.635 0.865 RESID 16 (I): CB 40.401 40.401 40.174 0.227 RESID 16 (I): H 8.557 8.557 8.563 -0.006 RESID 17 (F): N 127.058 127.058 126.875 0.183 RESID 17 (F): HA 4.502 4.502 4.561 -0.059 RESID 17 (F): CA 58.939 58.939 56.874 2.065 RESID 17 (F): CB 37.496 37.496 36.718 0.778 RESID 17 (F): H 8.500 8.500 8.816 -0.316 RESID 18 (R): N 124.569 124.569 121.426 3.143 RESID 18 (R): HA 4.650 4.650 4.051 0.599 RESID 18 (R): CA 54.596 54.596 55.813 -1.217 RESID 18 (R): CB 30.206 30.206 30.867 -0.661 RESID 18 (R): H 7.686 7.686 7.505 0.181 RESID 19 (L): N 121.049 121.049 127.732 -6.683 RESID 19 (L): HA 4.424 4.424 4.203 0.221 RESID 19 (L): CA 56.123 56.123 56.256 -0.133 RESID 19 (L): CB 40.296 40.296 42.377 -2.082 RESID 19 (L): H 8.103 8.103 8.578 -0.475 RESID 20 (G): N 115.623 115.623 112.882 2.741 RESID 20 (G): CA 45.736 45.736 45.028 0.708 RESID 20 (G): H 8.686 8.686 8.394 0.292 RESID 21 (Y): N 115.905 115.905 125.874 -9.969 RESID 21 (Y): HA 4.760 4.760 4.536 0.224 RESID 21 (Y): CA 56.507 56.507 58.379 -1.872 RESID 21 (Y): CB 38.631 38.631 39.069 -0.438 RESID 21 (Y): H 7.433 7.433 8.440 -1.006 RESID 22 (E): N 116.649 116.649 120.365 -3.716 RESID 22 (E): HA 5.160 5.160 4.376 0.784 RESID 22 (E): CA 56.255 56.255 57.227 -0.972 RESID 22 (E): CB 32.167 32.167 30.126 2.041 RESID 22 (E): H 8.139 8.139 8.678 -0.539 RESID 23 (H): N 122.171 122.171 117.079 5.092 RESID 23 (H): HA 5.588 5.588 5.119 0.469 RESID 23 (H): CA 54.161 54.161 54.058 0.103 RESID 23 (H): CB 34.370 34.370 33.956 0.414 RESID 23 (H): H 8.943 8.943 8.647 0.296 RESID 24 (W): N 124.412 124.412 118.680 5.732 RESID 24 (W): HA 5.697 5.697 5.638 0.059 RESID 24 (W): CA 55.906 55.906 56.281 -0.375 RESID 24 (W): CB 33.156 33.156 35.209 -2.054 RESID 24 (W): H 6.764 6.764 8.098 -1.334 RESID 25 (A): N 121.149 121.149 121.742 -0.593 RESID 25 (A): HA 4.861 4.861 5.188 -0.327 RESID 25 (A): CA 50.352 50.352 50.927 -0.575 RESID 25 (A): CB 22.953 22.953 23.377 -0.424 RESID 25 (A): H 9.336 9.336 9.126 0.210 RESID 26 (L): N 122.472 122.472 122.671 -0.199 RESID 26 (L): HA 5.260 5.260 5.282 -0.022 RESID 26 (L): CA 53.641 53.641 52.818 0.823 RESID 26 (L): CB 45.421 45.421 43.776 1.645 RESID 26 (L): H 8.835 8.835 9.046 -0.211 RESID 27 (Y): N 128.215 128.215 129.097 -0.882 RESID 27 (Y): HA 4.752 4.752 4.757 -0.005 RESID 27 (Y): CA 59.802 59.802 58.455 1.347 RESID 27 (Y): CB 38.670 38.670 39.953 -1.283 RESID 27 (Y): H 9.750 9.750 9.351 0.399 RESID 28 (I): N 119.796 119.796 121.915 -2.119 RESID 28 (I): HA 4.573 4.573 4.536 0.037 RESID 28 (I): CA 60.818 60.818 60.275 0.543 RESID 28 (I): CB 38.900 38.900 39.130 -0.230 RESID 28 (I): H 8.196 8.196 8.056 0.140 RESID 29 (G): CA 44.000 44.000 44.401 -0.401 RESID 29 (G): H 6.584 6.584 6.812 -0.228 RESID 30 (D): HA 4.422 4.422 4.376 0.046 RESID 30 (D): CA 55.640 55.640 55.135 0.506 RESID 30 (D): CB 40.253 40.253 40.135 0.118 RESID 30 (D): H 6.837 6.837 8.890 -2.053 RESID 31 (G): N 124.953 124.953 103.222 21.731 RESID 31 (G): CA 45.538 45.538 45.239 0.299 RESID 31 (G): H 8.120 8.120 7.928 0.192 RESID 32 (Y): N 120.196 120.196 120.760 -0.564 RESID 32 (Y): HA 4.930 4.930 4.982 -0.052 RESID 32 (Y): CA 58.788 58.788 58.575 0.213 RESID 32 (Y): CB 41.995 41.995 40.343 1.652 RESID 32 (Y): H 7.843 7.843 7.640 0.203 RESID 33 (V): N 109.892 109.892 114.745 -4.853 RESID 33 (V): HA 5.466 5.466 5.111 0.355 RESID 33 (V): CA 57.460 57.460 59.822 -2.362 RESID 33 (V): CB 35.157 35.157 35.582 -0.425 RESID 33 (V): H 9.242 9.242 9.294 -0.052 RESID 34 (I): N 119.424 119.424 122.004 -2.580 RESID 34 (I): HA 5.555 5.555 5.251 0.304 RESID 34 (I): CA 60.331 60.331 59.965 0.366 RESID 34 (I): CB 40.932 40.932 40.388 0.544 RESID 34 (I): H 9.084 9.084 9.038 0.046 RESID 35 (H): N 123.118 123.118 121.695 1.423 RESID 35 (H): HA 5.158 5.158 5.290 -0.132 RESID 35 (H): CA 54.218 54.218 54.511 -0.293 RESID 35 (H): CB 35.000 35.000 32.795 2.205 RESID 35 (H): H 9.110 9.110 9.030 0.080 RESID 36 (L): N 123.704 123.704 125.092 -1.388 RESID 36 (L): HA 4.084 4.084 4.520 -0.436 RESID 36 (L): CA 53.682 53.682 53.936 -0.254 RESID 36 (L): CB 41.631 41.631 42.013 -0.382 RESID 36 (L): H 8.991 8.991 9.158 -0.167 RESID 37 (A): N 129.765 129.765 131.026 -1.261 RESID 37 (A): HA 4.327 4.327 4.734 -0.407 RESID 37 (A): CA 49.698 49.698 49.941 -0.243 RESID 37 (A): CB 19.428 19.428 18.657 0.770 RESID 37 (A): H 8.050 8.050 8.975 -0.925 RESID 38 (P): HA 4.004 4.004 4.764 -0.760 RESID 38 (P): CA 60.800 60.800 61.247 -0.447 RESID 38 (P): CB 30.528 30.528 31.072 -0.544 RESID 39 (P): HA 4.374 4.374 4.596 -0.222 RESID 39 (P): CA 62.900 62.900 62.475 0.425 RESID 39 (P): CB 32.000 32.000 32.493 -0.493 RESID 40 (S): N 114.906 114.906 114.804 0.102 RESID 40 (S): HA 4.326 4.326 4.436 -0.110 RESID 40 (S): CA 58.700 58.700 59.281 -0.581 RESID 40 (S): CB 64.004 64.004 63.286 0.718 RESID 40 (S): H 8.184 8.184 8.637 -0.453 RESID 41 (E): N 121.221 121.221 119.416 1.805 RESID 41 (E): HA 4.261 4.261 4.378 -0.117 RESID 41 (E): CA 56.424 56.424 55.653 0.771 RESID 41 (E): CB 30.514 30.514 32.058 -1.544 RESID 41 (E): H 8.401 8.401 7.610 0.791 RESID 42 (Y): N 121.900 121.900 124.851 -2.951 RESID 42 (Y): HA 4.780 4.780 4.288 0.492 RESID 42 (Y): CA 55.700 55.700 60.391 -4.691 RESID 42 (Y): CB 38.400 38.400 37.366 1.034 RESID 42 (Y): H 8.117 8.117 8.693 -0.576 RESID 43 (P): HA 4.403 4.403 3.914 0.489 RESID 43 (P): CA 63.480 63.480 61.414 2.066 RESID 43 (P): CB 31.800 31.800 32.294 -0.494 RESID 44 (G): N 109.030 109.030 107.874 1.156 RESID 44 (G): CA 45.244 45.244 43.994 1.250 RESID 44 (G): H 8.001 8.001 8.166 -0.165 RESID 45 (A): N 123.500 123.500 121.756 1.744 RESID 45 (A): HA 4.312 4.312 4.370 -0.058 RESID 45 (A): CA 52.853 52.853 52.521 0.332 RESID 45 (A): CB 19.322 19.322 19.152 0.170 RESID 45 (A): H 8.082 8.082 7.365 0.717 RESID 46 (G): N 108.151 108.151 110.782 -2.631 RESID 46 (G): CA 45.460 45.460 45.970 -0.510 RESID 46 (G): H 8.408 8.408 8.508 -0.100 RESID 48 (S): N 116.904 116.904 117.784 -0.880 RESID 48 (S): HA 4.700 4.700 4.604 0.096 RESID 48 (S): H 8.044 8.044 7.461 0.583 RESID 49 (S): HA 4.456 4.456 4.543 -0.087 RESID 49 (S): CA 58.713 58.713 57.562 1.151 RESID 49 (S): CB 64.000 64.000 61.983 2.017 RESID 50 (V): N 120.352 120.352 122.100 -1.748 RESID 50 (V): HA 4.033 4.033 4.163 -0.130 RESID 50 (V): CA 62.816 62.816 61.365 1.451 RESID 50 (V): CB 32.416 32.416 29.047 3.369 RESID 50 (V): H 7.890 7.890 8.339 -0.449 RESID 51 (F): N 121.600 121.600 124.364 -2.764 RESID 51 (F): HA 4.576 4.576 4.060 0.516 RESID 51 (F): CA 58.198 58.198 61.835 -3.637 RESID 51 (F): CB 39.470 39.470 39.439 0.031 RESID 51 (F): H 7.989 7.989 7.975 0.014 RESID 52 (S): N 116.521 116.521 112.299 4.222 RESID 52 (S): HA 4.429 4.429 4.405 0.024 RESID 52 (S): C 174.445 174.445 173.933 0.512 RESID 52 (S): CA 58.365 58.365 59.364 -0.999 RESID 52 (S): CB 64.018 64.018 63.481 0.537 RESID 52 (S): H 8.018 8.018 8.419 -0.401 RESID 53 (V): N 120.571 120.571 122.406 -1.835 RESID 53 (V): HA 4.103 4.103 4.101 0.002 RESID 53 (V): CA 62.979 62.979 61.175 1.804 RESID 53 (V): CB 32.416 32.416 31.851 0.565 RESID 53 (V): H 7.959 7.959 7.599 0.360 RESID 54 (L): N 123.703 123.703 130.789 -7.086 RESID 54 (L): HA 4.366 4.366 3.788 0.578 RESID 54 (L): CA 55.500 55.500 57.110 -1.610 RESID 54 (L): CB 42.293 42.293 42.062 0.231 RESID 54 (L): H 8.095 8.095 8.594 -0.499 RESID 55 (S): N 115.309 115.309 109.744 5.565 RESID 55 (S): HA 4.399 4.399 4.079 0.320 RESID 55 (S): CA 58.365 58.365 60.046 -1.681 RESID 55 (S): CB 64.110 64.110 61.882 2.228 RESID 55 (S): H 8.063 8.063 8.466 -0.403 RESID 56 (N): HA 4.918 4.918 4.751 0.167 RESID 56 (N): CA 53.151 53.151 53.745 -0.594 RESID 56 (N): CB 39.339 39.339 39.354 -0.015 RESID 57 (S): N 115.102 115.102 115.616 -0.514 RESID 57 (S): HA 4.694 4.694 4.853 -0.159 RESID 57 (S): CA 58.307 58.307 57.099 1.208 RESID 57 (S): CB 64.838 64.838 66.755 -1.917 RESID 57 (S): H 8.065 8.065 8.201 -0.136 RESID 58 (A): N 125.610 125.610 123.890 1.720 RESID 58 (A): HA 4.494 4.494 4.727 -0.233 RESID 58 (A): CA 51.281 51.281 50.721 0.560 RESID 58 (A): CB 22.479 22.479 21.011 1.468 RESID 58 (A): H 8.548 8.548 8.852 -0.304 RESID 59 (E): N 120.190 120.190 120.726 -0.536 RESID 59 (E): HA 5.033 5.033 5.096 -0.063 RESID 59 (E): CA 54.004 54.004 53.943 0.061 RESID 59 (E): CB 34.292 34.292 33.977 0.315 RESID 59 (E): H 8.116 8.116 8.683 -0.567 RESID 60 (V): N 125.380 125.380 126.390 -1.010 RESID 60 (V): HA 4.338 4.338 3.953 0.385 RESID 60 (V): CA 62.784 62.784 62.749 0.035 RESID 60 (V): CB 30.756 30.756 30.493 0.263 RESID 60 (V): H 8.531 8.531 8.894 -0.363 RESID 61 (K): N 129.548 129.548 126.841 2.707 RESID 61 (K): HA 4.900 4.900 4.649 0.251 RESID 61 (K): CA 55.584 55.584 54.345 1.239 RESID 61 (K): CB 38.034 38.034 36.844 1.190 RESID 61 (K): H 9.068 9.068 8.742 0.326 RESID 62 (R): N 123.653 123.653 123.127 0.526 RESID 62 (R): HA 5.702 5.702 5.221 0.481 RESID 62 (R): CA 54.386 54.386 55.097 -0.711 RESID 62 (R): CB 31.958 31.958 31.713 0.245 RESID 62 (R): H 8.749 8.749 8.614 0.135 RESID 63 (E): N 125.033 125.033 124.882 0.151 RESID 63 (E): HA 4.998 4.998 4.881 0.117 RESID 63 (E): CA 54.878 54.878 54.917 -0.039 RESID 63 (E): CB 36.983 36.983 34.225 2.758 RESID 63 (E): H 8.973 8.973 9.245 -0.272 RESID 64 (R): N 121.855 121.855 119.579 2.276 RESID 64 (R): HA 3.900 3.900 4.046 -0.146 RESID 64 (R): CA 56.900 56.900 56.523 0.377 RESID 64 (R): CB 29.546 29.546 30.410 -0.864 RESID 64 (R): H 9.273 9.273 8.647 0.626 RESID 65 (L): N 124.611 124.611 126.789 -2.178 RESID 65 (L): HA 3.570 3.570 3.814 -0.244 RESID 65 (L): CA 59.010 59.010 58.667 0.343 RESID 65 (L): CB 41.723 41.723 41.973 -0.250 RESID 65 (L): H 8.823 8.823 8.961 -0.138 RESID 66 (E): N 115.188 115.188 118.460 -3.272 RESID 66 (E): HA 3.835 3.835 3.747 0.088 RESID 66 (E): CA 59.654 59.654 59.616 0.038 RESID 66 (E): CB 29.160 29.160 28.606 0.554 RESID 66 (E): H 9.360 9.360 8.600 0.760 RESID 67 (D): N 118.590 118.590 118.392 0.198 RESID 67 (D): HA 4.460 4.460 4.402 0.058 RESID 67 (D): CA 56.567 56.567 56.919 -0.352 RESID 67 (D): CB 40.670 40.670 40.810 -0.140 RESID 67 (D): H 6.806 6.806 7.961 -1.155 RESID 68 (V): N 119.985 119.985 119.784 0.201 RESID 68 (V): HA 3.616 3.616 3.689 -0.073 RESID 68 (V): CA 65.070 65.070 65.811 -0.741 RESID 68 (V): CB 32.167 32.167 31.675 0.492 RESID 68 (V): H 7.414 7.414 8.191 -0.777 RESID 69 (V): N 116.972 116.972 118.430 -1.458 RESID 69 (V): HA 3.502 3.502 3.993 -0.491 RESID 69 (V): CA 65.337 65.337 61.446 3.891 RESID 69 (V): CB 32.036 32.036 32.205 -0.169 RESID 69 (V): H 8.261 8.261 8.387 -0.126 RESID 70 (G): N 107.311 107.311 107.702 -0.391 RESID 70 (G): CA 47.610 47.610 46.071 1.539 RESID 70 (G): H 7.395 7.395 7.453 -0.058 RESID 71 (G): N 110.582 110.582 113.912 -3.330 RESID 71 (G): CA 45.176 45.176 45.198 -0.022 RESID 71 (G): H 8.831 8.831 8.663 0.168 RESID 72 (C): N 118.742 118.742 118.249 0.493 RESID 72 (C): HA 4.498 4.498 4.721 -0.223 RESID 72 (C): CA 60.154 60.154 58.297 1.857 RESID 72 (C): CB 29.295 29.295 30.189 -0.894 RESID 72 (C): H 7.613 7.613 7.844 -0.231 RESID 73 (C): N 120.205 120.205 122.991 -2.786 RESID 73 (C): HA 4.531 4.531 4.889 -0.358 RESID 73 (C): CA 59.792 59.792 58.857 0.935 RESID 73 (C): CB 28.046 28.046 28.875 -0.829 RESID 73 (C): H 9.007 9.007 9.075 -0.068 RESID 74 (Y): N 119.008 119.008 117.565 1.443 RESID 74 (Y): HA 5.597 5.597 5.501 0.096 RESID 74 (Y): CA 55.590 55.590 56.659 -1.069 RESID 74 (Y): CB 41.876 41.876 41.119 0.757 RESID 74 (Y): H 8.141 8.141 8.439 -0.298 RESID 75 (R): N 115.457 115.457 117.626 -2.169 RESID 75 (R): HA 4.639 4.639 4.607 0.032 RESID 75 (R): CA 53.995 53.995 54.869 -0.874 RESID 75 (R): CB 33.235 33.235 33.716 -0.481 RESID 75 (R): H 9.008 9.008 9.140 -0.132 RESID 76 (V): N 123.071 123.071 121.026 2.045 RESID 76 (V): HA 4.563 4.563 4.581 -0.018 RESID 76 (V): CA 62.968 62.968 62.140 0.828 RESID 76 (V): CB 31.965 31.965 31.810 0.155 RESID 76 (V): H 8.511 8.511 9.209 -0.698 RESID 77 (N): N 126.125 126.125 127.285 -1.160 RESID 77 (N): HA 4.855 4.855 4.902 -0.047 RESID 77 (N): CA 52.072 52.072 52.807 -0.735 RESID 77 (N): CB 38.640 38.640 39.339 -0.699 RESID 77 (N): H 8.824 8.824 9.089 -0.265 RESID 78 (N): N 124.269 124.269 123.154 1.115 RESID 78 (N): HA 5.346 5.346 4.807 0.539 RESID 78 (N): CA 52.124 52.124 53.101 -0.977 RESID 78 (N): CB 36.948 36.948 36.974 -0.026 RESID 78 (N): H 8.685 8.685 8.817 -0.132 RESID 79 (S): N 117.959 117.959 117.260 0.699 RESID 79 (S): HA 4.112 4.112 4.246 -0.134 RESID 79 (S): CA 62.669 62.669 61.241 1.428 RESID 79 (S): CB 63.727 63.727 63.488 0.239 RESID 79 (S): H 8.109 8.109 8.135 -0.026 RESID 80 (L): N 121.272 121.272 121.080 0.192 RESID 80 (L): HA 4.470 4.470 4.274 0.196 RESID 80 (L): CA 55.542 55.542 55.391 0.152 RESID 80 (L): CB 41.500 41.500 41.255 0.245 RESID 80 (L): H 7.947 7.947 8.071 -0.124 RESID 81 (D): N 121.692 121.692 120.398 1.294 RESID 81 (D): HA 5.090 5.090 4.445 0.645 RESID 81 (D): CA 56.604 56.604 56.871 -0.267 RESID 81 (D): CB 40.300 40.300 41.072 -0.772 RESID 81 (D): H 8.294 8.294 7.764 0.530 RESID 82 (H): HA 4.455 4.455 4.494 -0.039 RESID 82 (H): CA 57.900 57.900 58.032 -0.132 RESID 82 (H): CB 29.766 29.766 30.528 -0.762 RESID 83 (E): N 118.940 118.940 118.016 0.924 RESID 83 (E): HA 4.153 4.153 4.055 0.098 RESID 83 (E): CA 56.870 56.870 56.861 0.009 RESID 83 (E): CB 32.422 32.422 31.175 1.247 RESID 83 (E): H 7.476 7.476 7.780 -0.304 RESID 84 (Y): N 119.225 119.225 119.000 0.225 RESID 84 (Y): HA 4.766 4.766 4.807 -0.041 RESID 84 (Y): CA 54.923 54.923 56.642 -1.719 RESID 84 (Y): CB 41.224 41.224 40.065 1.159 RESID 84 (Y): H 8.207 8.207 8.002 0.205 RESID 85 (Q): N 119.667 119.667 119.644 0.023 RESID 85 (Q): HA 4.798 4.798 4.459 0.339 RESID 85 (Q): CA 53.203 53.203 54.358 -1.155 RESID 85 (Q): CB 29.366 29.366 28.509 0.857 RESID 85 (Q): H 8.264 8.264 8.545 -0.281 RESID 86 (P): HA 4.422 4.422 4.374 0.048 RESID 86 (P): CA 62.611 62.611 63.836 -1.224 RESID 86 (P): CB 31.850 31.850 31.944 -0.094 RESID 87 (R): N 121.150 121.150 125.054 -3.904 RESID 87 (R): HA 4.405 4.405 4.812 -0.407 RESID 87 (R): CA 55.600 55.600 52.863 2.737 RESID 87 (R): CB 29.301 29.301 30.071 -0.770 RESID 87 (R): H 8.254 8.254 8.401 -0.147 RESID 88 (P): HA 4.447 4.447 4.532 -0.085 RESID 88 (P): CA 62.979 62.979 62.722 0.257 RESID 88 (P): CB 32.270 32.270 32.236 0.034 RESID 89 (V): N 125.682 125.682 126.396 -0.714 RESID 89 (V): HA 3.501 3.501 3.612 -0.111 RESID 89 (V): CA 67.411 67.411 66.114 1.297 RESID 89 (V): CB 31.635 31.635 31.579 0.056 RESID 89 (V): H 8.678 8.678 8.590 0.088 RESID 90 (E): N 117.092 117.092 119.751 -2.659 RESID 90 (E): HA 4.027 4.027 4.086 -0.059 RESID 90 (E): CA 60.015 60.015 59.422 0.593 RESID 90 (E): CB 28.633 28.633 28.798 -0.165 RESID 90 (E): H 9.318 9.318 8.877 0.441 RESID 91 (V): N 119.967 119.967 120.056 -0.089 RESID 91 (V): HA 3.864 3.864 3.754 0.110 RESID 91 (V): CA 65.000 65.000 66.227 -1.227 RESID 91 (V): CB 31.901 31.901 31.558 0.343 RESID 91 (V): H 7.153 7.153 7.636 -0.483 RESID 92 (I): N 122.669 122.669 121.478 1.191 RESID 92 (I): HA 3.310 3.310 3.898 -0.588 RESID 92 (I): CA 66.711 66.711 65.417 1.294 RESID 92 (I): CB 38.563 38.563 37.838 0.725 RESID 92 (I): H 8.004 8.004 7.428 0.576 RESID 93 (I): N 115.049 115.049 120.120 -5.071 RESID 93 (I): HA 3.532 3.532 3.619 -0.087 RESID 93 (I): CA 65.085 65.085 65.574 -0.489 RESID 93 (I): CB 37.163 37.163 37.442 -0.279 RESID 93 (I): H 8.305 8.305 8.494 -0.189 RESID 94 (S): N 115.196 115.196 115.519 -0.323 RESID 94 (S): HA 4.101 4.101 4.075 0.026 RESID 94 (S): CA 62.300 62.300 62.096 0.204 RESID 94 (S): H 7.927 7.927 8.483 -0.556 RESID 95 (S): N 117.891 117.891 118.651 -0.760 RESID 95 (S): HA 4.209 4.209 4.259 -0.050 RESID 95 (S): CA 62.100 62.100 61.489 0.611 RESID 95 (S): CB 62.714 62.714 62.836 -0.122 RESID 95 (S): H 8.174 8.174 8.355 -0.181 RESID 96 (A): N 123.830 123.830 125.466 -1.636 RESID 96 (A): HA 3.891 3.891 4.099 -0.208 RESID 96 (A): CA 55.276 55.276 55.356 -0.080 RESID 96 (A): CB 19.948 19.948 18.273 1.675 RESID 96 (A): H 8.110 8.110 8.238 -0.128 RESID 97 (K): N 115.893 115.893 118.835 -2.942 RESID 97 (K): HA 3.808 3.808 4.004 -0.196 RESID 97 (K): CA 60.349 60.349 59.176 1.173 RESID 97 (K): CB 32.698 32.698 32.440 0.258 RESID 97 (K): H 8.218 8.218 8.199 0.019 RESID 98 (E): N 117.006 117.006 118.237 -1.231 RESID 98 (E): HA 4.140 4.140 4.050 0.090 RESID 98 (E): CA 58.222 58.222 58.761 -0.539 RESID 98 (E): CB 29.776 29.776 29.821 -0.045 RESID 98 (E): H 7.474 7.474 8.320 -0.846 RESID 99 (M): N 114.572 114.572 117.080 -2.508 RESID 99 (M): HA 4.533 4.533 4.390 0.143 RESID 99 (M): CA 55.292 55.292 55.950 -0.658 RESID 99 (M): CB 33.777 33.777 33.387 0.390 RESID 99 (M): H 7.378 7.378 8.049 -0.671 RESID 100 (V): N 119.104 119.104 118.268 0.836 RESID 100 (V): HA 3.266 3.266 3.592 -0.326 RESID 100 (V): CA 66.047 66.047 64.983 1.064 RESID 100 (V): CB 31.325 31.325 30.604 0.721 RESID 100 (V): H 7.056 7.056 8.129 -1.073 RESID 101 (G): N 116.779 116.779 115.481 1.298 RESID 101 (G): CA 44.651 44.651 44.704 -0.053 RESID 101 (G): H 8.979 8.979 8.846 0.133 RESID 102 (Q): N 119.990 119.990 120.541 -0.551 RESID 102 (Q): HA 4.197 4.197 4.403 -0.206 RESID 102 (Q): C 174.994 174.994 174.974 0.020 RESID 102 (Q): CA 56.663 56.663 55.230 1.433 RESID 102 (Q): CB 28.936 28.936 30.283 -1.347 RESID 102 (Q): H 8.103 8.103 8.109 -0.006 RESID 103 (K): N 120.261 120.261 121.681 -1.420 RESID 103 (K): HA 5.266 5.266 5.225 0.041 RESID 103 (K): CA 54.642 54.642 55.323 -0.681 RESID 103 (K): CB 34.196 34.196 35.016 -0.820 RESID 103 (K): H 8.310 8.310 8.371 -0.061 RESID 104 (M): N 119.868 119.868 120.985 -1.117 RESID 104 (M): HA 4.692 4.692 4.846 -0.154 RESID 104 (M): CA 54.276 54.276 53.862 0.414 RESID 104 (M): CB 36.831 36.831 36.743 0.088 RESID 104 (M): H 8.556 8.556 8.795 -0.239 RESID 105 (K): N 120.932 120.932 120.105 0.827 RESID 105 (K): HA 4.366 4.366 4.243 0.123 RESID 105 (K): CA 57.100 57.100 56.780 0.320 RESID 105 (K): CB 32.890 32.890 32.559 0.331 RESID 105 (K): H 8.257 8.257 8.253 0.004 RESID 106 (Y): N 122.600 122.600 120.701 1.899 RESID 106 (Y): HA 4.418 4.418 4.383 0.035 RESID 106 (Y): CA 56.726 56.726 57.648 -0.922 RESID 106 (Y): CB 38.561 38.561 38.305 0.256 RESID 106 (Y): H 8.378 8.378 8.917 -0.539 RESID 107 (S): N 116.904 116.904 118.318 -1.414 RESID 107 (S): CA 56.717 56.717 59.435 -2.718 RESID 107 (S): CB 63.983 63.983 63.762 0.221 RESID 107 (S): H 8.044 8.044 8.666 -0.622 RESID 109 (V): HA 4.013 4.013 2.404 1.609 RESID 109 (V): CA 64.307 64.307 65.003 -0.696 RESID 109 (V): CB 32.000 32.000 30.684 1.316 RESID 111 (R): HA 4.372 4.372 4.012 0.360 RESID 111 (R): CA 57.100 57.100 57.102 -0.002 RESID 111 (R): CB 28.110 28.110 27.242 0.868 RESID 113 (C): HA 4.488 4.488 4.213 0.275 RESID 113 (C): CA 61.609 61.609 61.574 0.035 RESID 113 (C): CB 26.800 26.800 27.525 -0.725 RESID 114 (E): N 125.287 125.287 122.030 3.257 RESID 114 (E): HA 3.439 3.439 3.497 -0.058 RESID 114 (E): CA 58.669 58.669 59.064 -0.395 RESID 114 (E): CB 30.058 30.058 28.073 1.985 RESID 114 (E): H 7.720 7.720 8.234 -0.514 RESID 115 (H): N 119.008 119.008 119.403 -0.395 RESID 115 (H): HA 4.397 4.397 4.358 0.039 RESID 115 (H): CA 58.460 58.460 57.641 0.819 RESID 115 (H): CB 30.061 30.061 29.285 0.776 RESID 115 (H): H 8.051 8.051 7.456 0.595 RESID 116 (F): N 117.059 117.059 121.718 -4.659 RESID 116 (F): HA 4.348 4.348 4.211 0.137 RESID 116 (F): CA 61.077 61.077 60.550 0.527 RESID 116 (F): CB 39.598 39.598 39.049 0.549 RESID 116 (F): H 8.168 8.168 8.172 -0.004 RESID 117 (V): N 107.857 107.857 115.748 -7.891 RESID 117 (V): HA 3.865 3.865 3.099 0.766 RESID 117 (V): CA 64.591 64.591 65.135 -0.544 RESID 117 (V): CB 30.573 30.573 30.781 -0.208 RESID 117 (V): H 7.080 7.080 7.873 -0.793 RESID 118 (T): N 117.382 117.382 112.560 4.822 RESID 118 (T): HA 4.046 4.046 3.910 0.136 RESID 118 (T): CA 66.745 66.745 65.784 0.961 RESID 118 (T): CB 68.185 68.185 68.501 -0.316 RESID 118 (T): H 8.465 8.465 8.039 0.426 RESID 119 (Q): N 121.900 121.900 120.700 1.200 RESID 119 (Q): HA 3.885 3.885 4.186 -0.301 RESID 119 (Q): CA 59.002 59.002 58.428 0.574 RESID 119 (Q): CB 27.611 27.611 28.446 -0.835 RESID 119 (Q): H 8.074 8.074 7.706 0.368 RESID 120 (L): N 117.899 117.899 118.659 -0.760 RESID 120 (L): HA 3.835 3.835 4.004 -0.169 RESID 120 (L): CA 57.427 57.427 57.366 0.061 RESID 120 (L): CB 42.234 42.234 41.320 0.914 RESID 120 (L): H 6.829 6.829 7.221 -0.392 RESID 121 (R): N 117.250 117.250 118.899 -1.649 RESID 121 (R): HA 3.920 3.920 4.067 -0.147 RESID 121 (R): CA 59.043 59.043 58.949 0.094 RESID 121 (R): CB 30.256 30.256 30.441 -0.185 RESID 121 (R): H 7.677 7.677 7.621 0.056 RESID 122 (Y): N 111.508 111.508 119.357 -7.849 RESID 122 (Y): HA 4.640 4.640 4.113 0.527 RESID 122 (Y): CA 58.522 58.522 60.093 -1.571 RESID 122 (Y): CB 39.674 39.674 38.589 1.085 RESID 122 (Y): H 8.114 8.114 8.341 -0.227 RESID 123 (G): N 109.399 109.399 106.716 2.683 RESID 123 (G): CA 45.341 45.341 44.474 0.867 RESID 123 (G): H 8.032 8.032 7.731 0.301 RESID 124 (K): N 117.936 117.936 119.926 -1.990 RESID 124 (K): HA 4.352 4.352 4.130 0.222 RESID 124 (K): CA 55.200 55.200 56.001 -0.801 RESID 124 (K): CB 33.998 33.998 32.462 1.536 RESID 124 (K): H 7.402 7.402 7.094 0.308 N HA C CA CB H RESID 4 (P): ----- -0.134 ----- 0.605 -0.255 ----- RESID 5 (H): ----- -0.005 ----- 1.007 -0.102 -0.990 RESID 6 (Q): ----- -0.043 ----- -0.908 0.631 ----- RESID 7 (E): 0.765 -0.194 ----- 0.678 -1.941 -0.004 RESID 8 (P): ----- -0.146 ----- 0.282 -1.013 ----- RESID 9 (K): 2.179 0.005 ----- 0.200 -1.651 0.326 RESID 10 (P): ----- -0.370 ----- -0.151 0.102 ----- RESID 11 (G): -1.913 ----- ----- 0.254 ----- 0.215 RESID 12 (D): -1.265 -0.022 ----- 0.225 1.551 0.315 RESID 13 (L): -4.213 0.123 ----- -0.898 -1.319 -0.250 RESID 14 (I): -3.039 -0.237 ----- -0.259 1.101 -0.186 RESID 15 (E): 1.428 -0.942 ----- 0.081 -0.214 -0.483 RESID 16 (I): -0.279 -0.257 ----- 0.865 0.227 -0.006 RESID 17 (F): 0.183 -0.059 ----- 2.065 0.778 -0.316 RESID 18 (R): 3.143 0.599 ----- -1.217 -0.661 0.181 RESID 19 (L): -6.683 0.221 ----- -0.133 -2.082 -0.475 RESID 20 (G): 2.741 ----- ----- 0.708 ----- 0.292 RESID 21 (Y): -9.969 0.224 ----- -1.872 -0.438 -1.006 RESID 22 (E): -3.716 0.784 ----- -0.972 2.041 -0.539 RESID 23 (H): 5.092 0.469 ----- 0.103 0.414 0.296 RESID 24 (W): 5.732 0.059 ----- -0.375 -2.054 -1.334 RESID 25 (A): -0.593 -0.327 ----- -0.575 -0.424 0.210 RESID 26 (L): -0.199 -0.022 ----- 0.823 1.645 -0.211 RESID 27 (Y): -0.882 -0.005 ----- 1.347 -1.283 0.399 RESID 28 (I): -2.119 0.037 ----- 0.543 -0.230 0.140 RESID 29 (G): ----- ----- ----- -0.401 ----- -0.228 RESID 30 (D): ----- 0.046 ----- 0.506 0.118 -2.053 RESID 31 (G): 21.731 ----- ----- 0.299 ----- 0.192 RESID 32 (Y): -0.564 -0.052 ----- 0.213 1.652 0.203 RESID 33 (V): -4.853 0.355 ----- -2.362 -0.425 -0.052 RESID 34 (I): -2.580 0.304 ----- 0.366 0.544 0.046 RESID 35 (H): 1.423 -0.132 ----- -0.293 2.205 0.080 RESID 36 (L): -1.388 -0.436 ----- -0.254 -0.382 -0.167 RESID 37 (A): -1.261 -0.407 ----- -0.243 0.770 -0.925 RESID 38 (P): ----- -0.760 ----- -0.447 -0.544 ----- RESID 39 (P): ----- -0.222 ----- 0.425 -0.493 ----- RESID 40 (S): 0.102 -0.110 ----- -0.581 0.718 -0.453 RESID 41 (E): 1.805 -0.117 ----- 0.771 -1.544 0.791 RESID 42 (Y): -2.951 0.492 ----- -4.691 1.034 -0.576 RESID 43 (P): ----- 0.489 ----- 2.066 -0.494 ----- RESID 44 (G): 1.156 ----- ----- 1.250 ----- -0.165 RESID 45 (A): 1.744 -0.058 ----- 0.332 0.170 0.717 RESID 46 (G): -2.631 ----- ----- -0.510 ----- -0.100 RESID 48 (S): -0.880 0.096 ----- ----- ----- 0.583 RESID 49 (S): ----- -0.087 ----- 1.151 2.017 ----- RESID 50 (V): -1.748 -0.130 ----- 1.451 3.369 -0.449 RESID 51 (F): -2.764 0.516 ----- -3.637 0.031 0.014 RESID 52 (S): 4.222 0.024 0.512 -0.999 0.537 -0.401 RESID 53 (V): -1.835 0.002 ----- 1.804 0.565 0.360 RESID 54 (L): -7.086 0.578 ----- -1.610 0.231 -0.499 RESID 55 (S): 5.565 0.320 ----- -1.681 2.228 -0.403 RESID 56 (N): ----- 0.167 ----- -0.594 -0.015 ----- RESID 57 (S): -0.514 -0.159 ----- 1.208 -1.917 -0.136 RESID 58 (A): 1.720 -0.233 ----- 0.560 1.468 -0.304 RESID 59 (E): -0.536 -0.063 ----- 0.061 0.315 -0.567 RESID 60 (V): -1.010 0.385 ----- 0.035 0.263 -0.363 RESID 61 (K): 2.707 0.251 ----- 1.239 1.190 0.326 RESID 62 (R): 0.526 0.481 ----- -0.711 0.245 0.135 RESID 63 (E): 0.151 0.117 ----- -0.039 2.758 -0.272 RESID 64 (R): 2.276 -0.146 ----- 0.377 -0.864 0.626 RESID 65 (L): -2.178 -0.244 ----- 0.343 -0.250 -0.138 RESID 66 (E): -3.272 0.088 ----- 0.038 0.554 0.760 RESID 67 (D): 0.198 0.058 ----- -0.352 -0.140 -1.155 RESID 68 (V): 0.201 -0.073 ----- -0.741 0.492 -0.777 RESID 69 (V): -1.458 -0.491 ----- 3.891 -0.169 -0.126 RESID 70 (G): -0.391 ----- ----- 1.539 ----- -0.058 RESID 71 (G): -3.330 ----- ----- -0.022 ----- 0.168 RESID 72 (C): 0.493 -0.223 ----- 1.857 -0.894 -0.231 RESID 73 (C): -2.786 -0.358 ----- 0.935 -0.829 -0.068 RESID 74 (Y): 1.443 0.096 ----- -1.069 0.757 -0.298 RESID 75 (R): -2.169 0.032 ----- -0.874 -0.481 -0.132 RESID 76 (V): 2.045 -0.018 ----- 0.828 0.155 -0.698 RESID 77 (N): -1.160 -0.047 ----- -0.735 -0.699 -0.265 RESID 78 (N): 1.115 0.539 ----- -0.977 -0.026 -0.132 RESID 79 (S): 0.699 -0.134 ----- 1.428 0.239 -0.026 RESID 80 (L): 0.192 0.196 ----- 0.152 0.245 -0.124 RESID 81 (D): 1.294 0.645 ----- -0.267 -0.772 0.530 RESID 82 (H): ----- -0.039 ----- -0.132 -0.762 ----- RESID 83 (E): 0.924 0.098 ----- 0.009 1.247 -0.304 RESID 84 (Y): 0.225 -0.041 ----- -1.719 1.159 0.205 RESID 85 (Q): 0.023 0.339 ----- -1.155 0.857 -0.281 RESID 86 (P): ----- 0.048 ----- -1.224 -0.094 ----- RESID 87 (R): -3.904 -0.407 ----- 2.737 -0.770 -0.147 RESID 88 (P): ----- -0.085 ----- 0.257 0.034 ----- RESID 89 (V): -0.714 -0.111 ----- 1.297 0.056 0.088 RESID 90 (E): -2.659 -0.059 ----- 0.593 -0.165 0.441 RESID 91 (V): -0.089 0.110 ----- -1.227 0.343 -0.483 RESID 92 (I): 1.191 -0.588 ----- 1.294 0.725 0.576 RESID 93 (I): -5.071 -0.087 ----- -0.489 -0.279 -0.189 RESID 94 (S): -0.323 0.026 ----- 0.204 ----- -0.556 RESID 95 (S): -0.760 -0.050 ----- 0.611 -0.122 -0.181 RESID 96 (A): -1.636 -0.208 ----- -0.080 1.675 -0.128 RESID 97 (K): -2.942 -0.196 ----- 1.173 0.258 0.019 RESID 98 (E): -1.231 0.090 ----- -0.539 -0.045 -0.846 RESID 99 (M): -2.508 0.143 ----- -0.658 0.390 -0.671 RESID 100 (V): 0.836 -0.326 ----- 1.064 0.721 -1.073 RESID 101 (G): 1.298 ----- ----- -0.053 ----- 0.133 RESID 102 (Q): -0.551 -0.206 0.020 1.433 -1.347 -0.006 RESID 103 (K): -1.420 0.041 ----- -0.681 -0.820 -0.061 RESID 104 (M): -1.117 -0.154 ----- 0.414 0.088 -0.239 RESID 105 (K): 0.827 0.123 ----- 0.320 0.331 0.004 RESID 106 (Y): 1.899 0.035 ----- -0.922 0.256 -0.539 RESID 107 (S): -1.414 ----- ----- -2.718 0.221 -0.622 RESID 109 (V): ----- 1.609 ----- -0.696 1.316 ----- RESID 111 (R): ----- 0.360 ----- -0.002 0.868 ----- RESID 113 (C): ----- 0.275 ----- 0.035 -0.725 ----- RESID 114 (E): 3.257 -0.058 ----- -0.395 1.985 -0.514 RESID 115 (H): -0.395 0.039 ----- 0.819 0.776 0.595 RESID 116 (F): -4.659 0.137 ----- 0.527 0.549 -0.004 RESID 117 (V): -7.891 0.766 ----- -0.544 -0.208 -0.793 RESID 118 (T): 4.822 0.136 ----- 0.961 -0.316 0.426 RESID 119 (Q): 1.200 -0.301 ----- 0.574 -0.835 0.368 RESID 120 (L): -0.760 -0.169 ----- 0.061 0.914 -0.392 RESID 121 (R): -1.649 -0.147 ----- 0.094 -0.185 0.056 RESID 122 (Y): -7.849 0.527 ----- -1.571 1.085 -0.227 RESID 123 (G): 2.683 ----- ----- 0.867 ----- 0.301 RESID 124 (K): -1.990 0.222 ----- -0.801 1.536 0.308 DATA CS_STAT_INFO N RMS: 3.578 ppm Count: 100 Average Difference: 0.451 +/- 3.567 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 125 Average Difference: -0.062 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.362 ppm Count: 2 Average Difference: -0.266 +/- 0.348 ppm DATA CS_STAT_INFO CA RMS: 1.161 ppm Count: 117 Average Difference: -0.042 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 1.028 ppm Count: 106 Average Difference: -0.189 +/- 1.015 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 103 Average Difference: 0.156 +/- 0.480 ppm