For BMRB entry 25436: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.564 4.564 4.397 0.167 RESID 3 (S): C 173.407 173.407 175.120 -1.713 RESID 3 (S): CA 58.309 58.309 58.975 -0.666 RESID 3 (S): CB 63.980 63.980 63.834 0.146 RESID 4 (N): N 120.204 120.204 118.638 1.566 RESID 4 (N): HA 5.217 5.217 5.005 0.212 RESID 4 (N): C 176.242 176.242 173.975 2.267 RESID 4 (N): CA 53.035 53.035 52.311 0.724 RESID 4 (N): CB 38.715 38.715 38.898 -0.183 RESID 4 (N): H 8.783 8.783 8.631 0.152 RESID 5 (V): N 122.598 122.598 120.746 1.852 RESID 5 (V): HA 3.770 3.770 4.256 -0.486 RESID 5 (V): C 177.222 177.222 175.257 1.965 RESID 5 (V): CA 65.806 65.806 61.729 4.077 RESID 5 (V): CB 30.855 30.855 34.510 -3.655 RESID 5 (V): H 8.326 8.326 7.572 0.754 RESID 6 (T): N 118.450 118.450 116.061 2.389 RESID 6 (T): HA 4.682 4.682 4.565 0.117 RESID 6 (T): C 174.349 174.349 173.413 0.936 RESID 6 (T): CA 60.542 60.542 61.183 -0.641 RESID 6 (T): CB 69.771 69.771 69.713 0.059 RESID 6 (T): H 9.391 9.391 8.548 0.843 RESID 7 (N): N 120.847 120.847 118.283 2.564 RESID 7 (N): HA 4.555 4.555 4.520 0.035 RESID 7 (N): C 176.863 176.863 175.727 1.136 RESID 7 (N): CA 51.909 51.909 52.643 -0.734 RESID 7 (N): CB 38.059 38.059 37.916 0.143 RESID 7 (N): H 7.970 7.970 7.920 0.050 RESID 8 (K): N 121.736 121.736 122.126 -0.390 RESID 8 (K): HA 4.254 4.254 4.231 0.023 RESID 8 (K): C 180.141 180.141 177.534 2.607 RESID 8 (K): CA 58.221 58.221 56.485 1.736 RESID 8 (K): CB 32.290 32.290 32.846 -0.556 RESID 8 (K): H 8.577 8.577 8.266 0.311 RESID 9 (T): N 110.800 110.800 110.270 0.530 RESID 9 (T): HA 4.467 4.467 4.433 0.034 RESID 9 (T): C 174.484 174.484 173.810 0.674 RESID 9 (T): CA 61.242 61.242 61.032 0.210 RESID 9 (T): CB 69.009 69.009 69.568 -0.559 RESID 9 (T): H 8.695 8.695 8.214 0.481 RESID 10 (D): N 120.937 120.937 124.112 -3.175 RESID 10 (D): HA 4.823 4.823 4.758 0.065 RESID 10 (D): C 173.945 173.945 176.698 -2.753 RESID 10 (D): CA 52.486 52.486 53.305 -0.819 RESID 10 (D): CB 39.550 39.550 41.510 -1.960 RESID 10 (D): H 7.908 7.908 7.983 -0.075 RESID 11 (P): HA 4.150 4.150 4.398 -0.248 RESID 11 (P): C 178.420 178.420 176.412 2.008 RESID 11 (P): CA 66.213 66.213 64.679 1.534 RESID 11 (P): CB 32.155 32.155 32.005 0.150 RESID 12 (R): N 116.349 116.349 113.435 2.914 RESID 12 (R): HA 4.095 4.095 4.826 -0.731 RESID 12 (R): C 180.445 180.445 176.190 4.255 RESID 12 (R): CA 59.571 59.571 56.338 3.233 RESID 12 (R): CB 29.235 29.235 30.039 -0.804 RESID 12 (R): H 7.944 7.944 8.035 -0.091 RESID 13 (S): N 119.401 119.401 115.345 4.056 RESID 13 (S): HA 4.053 4.053 4.780 -0.727 RESID 13 (S): C 175.325 175.325 175.357 -0.032 RESID 13 (S): CA 61.500 61.500 59.317 2.183 RESID 13 (S): CB 61.798 61.798 64.171 -2.373 RESID 13 (S): H 8.152 8.152 7.651 0.501 RESID 14 (M): N 120.254 120.254 117.535 2.719 RESID 14 (M): HA 4.090 4.090 4.352 -0.262 RESID 14 (M): C 178.575 178.575 175.610 2.965 RESID 14 (M): CA 58.317 58.317 57.397 0.921 RESID 14 (M): CB 31.466 31.466 33.363 -1.897 RESID 14 (M): H 8.241 8.241 7.879 0.362 RESID 15 (N): N 115.299 115.299 110.542 4.757 RESID 15 (N): HA 4.626 4.626 4.828 -0.202 RESID 15 (N): C 172.554 172.554 175.675 -3.121 RESID 15 (N): CA 54.060 54.060 53.099 0.961 RESID 15 (N): CB 38.796 38.796 39.016 -0.220 RESID 15 (N): H 7.962 7.962 8.225 -0.263 RESID 16 (S): N 106.079 106.079 113.124 -7.045 RESID 16 (S): HA 4.500 4.500 4.751 -0.251 RESID 16 (S): C 172.120 172.120 173.849 -1.729 RESID 16 (S): CA 56.814 56.814 57.971 -1.157 RESID 16 (S): CB 63.439 63.439 63.789 -0.350 RESID 16 (S): H 7.249 7.249 7.860 -0.611 RESID 17 (R): N 123.335 123.335 122.109 1.226 RESID 17 (R): HA 5.585 5.585 5.255 0.330 RESID 17 (R): C 174.490 174.490 174.858 -0.368 RESID 17 (R): CA 54.364 54.364 54.892 -0.528 RESID 17 (R): CB 32.858 32.858 34.071 -1.213 RESID 17 (R): H 7.400 7.400 7.651 -0.251 RESID 18 (V): N 122.241 122.241 122.365 -0.124 RESID 18 (V): HA 4.717 4.717 4.645 0.072 RESID 18 (V): C 174.862 174.862 174.205 0.657 RESID 18 (V): CA 60.723 60.723 61.194 -0.471 RESID 18 (V): CB 34.281 34.281 34.638 -0.357 RESID 18 (V): H 9.264 9.264 8.910 0.354 RESID 19 (F): N 125.933 125.933 129.016 -3.083 RESID 19 (F): HA 4.466 4.466 4.307 0.159 RESID 19 (F): C 171.966 171.966 173.420 -1.454 RESID 19 (F): CA 57.123 57.123 55.275 1.848 RESID 19 (F): CB 40.945 40.945 41.836 -0.890 RESID 19 (F): H 9.162 9.162 9.170 -0.008 RESID 20 (I): N 126.425 126.425 126.878 -0.453 RESID 20 (I): HA 3.869 3.869 4.137 -0.268 RESID 20 (I): C 173.048 173.048 174.149 -1.101 RESID 20 (I): CA 59.330 59.330 60.073 -0.743 RESID 20 (I): CB 39.035 39.035 38.897 0.138 RESID 20 (I): H 7.723 7.723 7.872 -0.149 RESID 21 (G): N 113.255 113.255 111.161 2.094 RESID 21 (G): C 173.768 173.768 174.281 -0.513 RESID 21 (G): CA 43.930 43.930 42.890 1.040 RESID 21 (G): H 8.498 8.498 8.432 0.066 RESID 22 (N): N 116.172 116.172 116.470 -0.298 RESID 22 (N): HA 4.429 4.429 4.296 0.133 RESID 22 (N): C 174.204 174.204 174.591 -0.387 RESID 22 (N): CA 53.518 53.518 54.103 -0.585 RESID 22 (N): CB 38.775 38.775 38.109 0.666 RESID 22 (N): H 7.227 7.227 8.440 -1.213 RESID 23 (L): N 119.429 119.429 119.332 0.097 RESID 23 (L): HA 3.943 3.943 4.372 -0.429 RESID 23 (L): C 176.550 176.550 177.104 -0.554 RESID 23 (L): CA 52.577 52.577 54.616 -2.039 RESID 23 (L): CB 44.368 44.368 43.557 0.811 RESID 23 (L): H 7.110 7.110 7.560 -0.450 RESID 24 (N): N 122.292 122.292 122.138 0.154 RESID 24 (N): HA 5.072 5.072 4.637 0.435 RESID 24 (N): C 175.830 175.830 175.850 -0.020 RESID 24 (N): CA 51.501 51.501 53.115 -1.614 RESID 24 (N): CB 35.591 35.591 36.943 -1.352 RESID 24 (N): H 8.975 8.975 8.771 0.204 RESID 25 (T): N 118.371 118.371 111.983 6.388 RESID 25 (T): HA 4.411 4.411 4.069 0.342 RESID 25 (T): C 175.285 175.285 175.201 0.084 RESID 25 (T): CA 63.453 63.453 64.305 -0.852 RESID 25 (T): CB 67.150 67.150 68.664 -1.514 RESID 25 (T): H 8.466 8.466 8.068 0.398 RESID 26 (L): N 121.017 121.017 115.739 5.278 RESID 26 (L): HA 4.207 4.207 4.540 -0.333 RESID 26 (L): C 178.243 178.243 176.405 1.838 RESID 26 (L): CA 56.739 56.739 55.962 0.777 RESID 26 (L): CB 41.132 41.132 41.461 -0.329 RESID 26 (L): H 7.583 7.583 7.562 0.021 RESID 27 (V): N 115.968 115.968 116.811 -0.843 RESID 27 (V): HA 4.025 4.025 4.268 -0.243 RESID 27 (V): C 175.199 175.199 175.129 0.070 RESID 27 (V): CA 63.209 63.209 63.339 -0.130 RESID 27 (V): CB 35.182 35.182 34.480 0.702 RESID 27 (V): H 6.846 6.846 7.879 -1.033 RESID 28 (V): N 121.753 121.753 120.922 0.831 RESID 28 (V): HA 3.867 3.867 4.080 -0.213 RESID 28 (V): C 174.351 174.351 174.220 0.131 RESID 28 (V): CA 63.180 63.180 62.130 1.050 RESID 28 (V): CB 32.045 32.045 33.508 -1.463 RESID 28 (V): H 8.389 8.389 7.639 0.750 RESID 29 (K): N 124.108 124.108 119.733 4.375 RESID 29 (K): HA 4.628 4.628 4.643 -0.015 RESID 29 (K): C 177.958 177.958 176.232 1.726 RESID 29 (K): CA 53.660 53.660 54.419 -0.759 RESID 29 (K): CB 34.456 34.456 33.865 0.591 RESID 29 (K): H 8.929 8.929 7.783 1.146 RESID 30 (K): N 123.352 123.352 121.526 1.826 RESID 30 (K): HA 3.663 3.663 4.007 -0.344 RESID 30 (K): C 177.638 177.638 178.133 -0.495 RESID 30 (K): CA 61.400 61.400 59.196 2.204 RESID 30 (K): CB 32.656 32.656 32.155 0.501 RESID 30 (K): H 8.994 8.994 8.771 0.223 RESID 31 (S): N 111.491 111.491 113.324 -1.833 RESID 31 (S): HA 4.175 4.175 4.355 -0.180 RESID 31 (S): C 177.616 177.616 174.860 2.756 RESID 31 (S): CA 61.402 61.402 59.968 1.434 RESID 31 (S): CB 61.541 61.541 62.950 -1.409 RESID 31 (S): H 8.686 8.686 8.438 0.248 RESID 32 (D): N 122.114 122.114 122.148 -0.034 RESID 32 (D): HA 4.524 4.524 4.731 -0.207 RESID 32 (D): C 178.193 178.193 178.427 -0.234 RESID 32 (D): CA 57.195 57.195 56.363 0.832 RESID 32 (D): CB 41.813 41.813 41.299 0.514 RESID 32 (D): H 7.147 7.147 7.727 -0.580 RESID 33 (V): N 120.064 120.064 120.928 -0.864 RESID 33 (V): HA 3.468 3.468 3.873 -0.405 RESID 33 (V): C 178.623 178.623 176.989 1.634 RESID 33 (V): CA 67.337 67.337 66.315 1.022 RESID 33 (V): CB 31.296 31.296 31.986 -0.690 RESID 33 (V): H 7.939 7.939 8.136 -0.197 RESID 34 (E): N 118.713 118.713 116.643 2.070 RESID 34 (E): HA 3.759 3.759 4.152 -0.393 RESID 34 (E): C 178.700 178.700 176.144 2.556 RESID 34 (E): CA 60.503 60.503 57.557 2.946 RESID 34 (E): CB 29.330 29.330 29.210 0.120 RESID 34 (E): H 8.641 8.641 8.061 0.580 RESID 35 (A): N 121.519 121.519 120.220 1.299 RESID 35 (A): HA 4.150 4.150 4.548 -0.398 RESID 35 (A): C 180.482 180.482 178.224 2.258 RESID 35 (A): CA 55.542 55.542 52.773 2.769 RESID 35 (A): CB 18.057 18.057 20.250 -2.193 RESID 35 (A): H 7.818 7.818 7.607 0.211 RESID 36 (I): N 117.410 117.410 118.185 -0.775 RESID 36 (I): HA 3.668 3.668 4.148 -0.480 RESID 36 (I): C 178.664 178.664 176.430 2.234 RESID 36 (I): CA 64.790 64.790 62.941 1.849 RESID 36 (I): CB 39.785 39.785 39.379 0.406 RESID 36 (I): H 7.778 7.778 7.628 0.150 RESID 37 (F): N 113.502 113.502 117.029 -3.527 RESID 37 (F): HA 4.363 4.363 4.835 -0.472 RESID 37 (F): C 179.622 179.622 177.328 2.294 RESID 37 (F): CA 62.703 62.703 58.594 4.109 RESID 37 (F): CB 37.184 37.184 40.371 -3.187 RESID 37 (F): H 8.587 8.587 7.822 0.765 RESID 38 (S): N 122.010 122.010 115.570 6.440 RESID 38 (S): HA 4.819 4.819 4.715 0.104 RESID 38 (S): C 175.438 175.438 175.510 -0.072 RESID 38 (S): CA 61.462 61.462 59.743 1.719 RESID 38 (S): CB 62.737 62.737 62.891 -0.154 RESID 38 (S): H 8.827 8.827 8.671 0.156 RESID 39 (K): N 119.345 119.345 117.669 1.676 RESID 39 (K): HA 3.967 3.967 4.159 -0.192 RESID 39 (K): C 177.063 177.063 176.427 0.636 RESID 39 (K): CA 58.259 58.259 57.684 0.575 RESID 39 (K): CB 31.562 31.562 31.818 -0.256 RESID 39 (K): H 7.057 7.057 8.071 -1.014 RESID 40 (Y): N 114.420 114.420 118.695 -4.275 RESID 40 (Y): HA 4.281 4.281 4.524 -0.243 RESID 40 (Y): C 174.841 174.841 174.209 0.632 RESID 40 (Y): CA 58.856 58.856 57.407 1.449 RESID 40 (Y): CB 38.361 38.361 40.056 -1.695 RESID 40 (Y): H 6.956 6.956 7.636 -0.680 RESID 41 (G): N 106.506 106.506 104.140 2.366 RESID 41 (G): C 170.572 170.572 172.416 -1.844 RESID 41 (G): CA 44.571 44.571 44.890 -0.319 RESID 41 (G): H 7.430 7.430 7.315 0.115 RESID 42 (K): N 117.771 117.771 121.242 -3.471 RESID 42 (K): HA 4.201 4.201 4.582 -0.381 RESID 42 (K): C 176.535 176.535 176.235 0.300 RESID 42 (K): CA 57.132 57.132 54.655 2.477 RESID 42 (K): CB 32.956 32.956 32.674 0.282 RESID 42 (K): H 8.037 8.037 8.342 -0.305 RESID 43 (I): N 127.134 127.134 127.017 0.117 RESID 43 (I): HA 4.026 4.026 4.410 -0.384 RESID 43 (I): C 176.992 176.992 175.981 1.011 RESID 43 (I): CA 61.396 61.396 61.779 -0.383 RESID 43 (I): CB 38.867 38.867 38.791 0.076 RESID 43 (I): H 8.720 8.720 8.560 0.160 RESID 44 (V): N 121.988 121.988 120.405 1.583 RESID 44 (V): HA 4.368 4.368 4.542 -0.174 RESID 44 (V): C 176.854 176.854 175.189 1.665 RESID 44 (V): CA 61.885 61.885 60.722 1.163 RESID 44 (V): CB 32.472 32.472 32.967 -0.495 RESID 44 (V): H 8.707 8.707 9.000 -0.293 RESID 45 (G): N 109.497 109.497 108.122 1.375 RESID 45 (G): C 171.265 171.265 171.803 -0.538 RESID 45 (G): CA 45.017 45.017 45.795 -0.778 RESID 45 (G): H 7.541 7.541 7.490 0.051 RESID 46 (C): N 124.565 124.565 122.151 2.414 RESID 46 (C): HA 5.011 5.011 5.285 -0.274 RESID 46 (C): C 172.072 172.072 172.332 -0.260 RESID 46 (C): CA 57.984 57.984 57.265 0.719 RESID 46 (C): CB 28.329 28.329 30.380 -2.051 RESID 46 (C): H 8.983 8.983 8.670 0.313 RESID 47 (S): N 122.911 122.911 119.772 3.139 RESID 47 (S): HA 4.906 4.906 4.818 0.088 RESID 47 (S): C 171.848 171.848 171.669 0.179 RESID 47 (S): CA 56.487 56.487 57.296 -0.809 RESID 47 (S): CB 65.679 65.679 65.811 -0.132 RESID 47 (S): H 8.568 8.568 9.172 -0.604 RESID 48 (V): N 121.488 121.488 120.384 1.104 RESID 48 (V): HA 4.142 4.142 4.165 -0.023 RESID 48 (V): C 173.990 173.990 174.598 -0.608 RESID 48 (V): CA 62.247 62.247 60.994 1.253 RESID 48 (V): CB 33.867 33.867 35.127 -1.260 RESID 48 (V): H 8.588 8.588 8.367 0.221 RESID 49 (H): N 130.227 130.227 124.287 5.940 RESID 49 (H): HA 4.409 4.409 4.636 -0.227 RESID 49 (H): C 173.949 173.949 173.734 0.215 RESID 49 (H): CA 54.666 54.666 54.037 0.629 RESID 49 (H): CB 31.118 31.118 32.373 -1.255 RESID 49 (H): H 8.380 8.380 8.482 -0.102 RESID 50 (K): N 121.171 121.171 119.746 1.425 RESID 50 (K): HA 4.434 4.434 3.993 0.441 RESID 50 (K): C 175.527 175.527 177.546 -2.019 RESID 50 (K): CA 55.918 55.918 55.945 -0.027 RESID 50 (K): CB 30.421 30.421 32.108 -1.687 RESID 50 (K): H 7.717 7.717 8.128 -0.411 RESID 51 (G): N 113.993 113.993 112.101 1.892 RESID 51 (G): C 174.252 174.252 172.958 1.294 RESID 51 (G): CA 45.407 45.407 46.492 -1.085 RESID 51 (G): H 9.404 9.404 8.878 0.526 RESID 52 (F): N 112.326 112.326 114.943 -2.617 RESID 52 (F): HA 5.292 5.292 5.667 -0.375 RESID 52 (F): C 171.605 171.605 172.961 -1.356 RESID 52 (F): CA 55.254 55.254 54.269 0.985 RESID 52 (F): CB 41.041 41.041 41.612 -0.571 RESID 52 (F): H 7.006 7.006 7.108 -0.102 RESID 53 (A): N 119.722 119.722 119.373 0.349 RESID 53 (A): HA 4.808 4.808 4.891 -0.083 RESID 53 (A): C 173.029 173.029 174.516 -1.487 RESID 53 (A): CA 50.296 50.296 51.010 -0.714 RESID 53 (A): CB 24.799 24.799 22.510 2.289 RESID 53 (A): H 8.677 8.677 8.511 0.166 RESID 54 (F): N 112.104 112.104 116.079 -3.975 RESID 54 (F): HA 5.580 5.580 5.633 -0.053 RESID 54 (F): C 175.794 175.794 174.346 1.448 RESID 54 (F): CA 56.714 56.714 56.986 -0.272 RESID 54 (F): CB 44.286 44.286 44.530 -0.244 RESID 54 (F): H 8.797 8.797 9.041 -0.244 RESID 55 (V): N 118.542 118.542 120.932 -2.390 RESID 55 (V): HA 4.213 4.213 4.438 -0.225 RESID 55 (V): C 172.806 172.806 173.785 -0.979 RESID 55 (V): CA 61.928 61.928 61.153 0.775 RESID 55 (V): CB 34.920 34.920 35.757 -0.837 RESID 55 (V): H 8.295 8.295 8.651 -0.356 RESID 56 (Q): N 128.473 128.473 125.041 3.432 RESID 56 (Q): HA 4.570 4.570 4.779 -0.209 RESID 56 (Q): C 173.893 173.893 174.394 -0.501 RESID 56 (Q): CA 54.264 54.264 53.973 0.291 RESID 56 (Q): CB 32.070 32.070 30.727 1.343 RESID 56 (Q): H 9.263 9.263 8.927 0.336 RESID 57 (Y): N 127.679 127.679 125.364 2.315 RESID 57 (Y): HA 5.287 5.287 5.261 0.027 RESID 57 (Y): C 175.609 175.609 177.217 -1.608 RESID 57 (Y): CA 58.668 58.668 57.389 1.279 RESID 57 (Y): CB 40.034 40.034 40.052 -0.018 RESID 57 (Y): H 8.928 8.928 9.060 -0.132 RESID 58 (V): N 116.710 116.710 117.906 -1.196 RESID 58 (V): HA 4.115 4.115 3.870 0.245 RESID 58 (V): C 175.859 175.859 174.723 1.136 RESID 58 (V): CA 64.058 64.058 64.590 -0.532 RESID 58 (V): CB 33.013 33.013 32.153 0.860 RESID 58 (V): H 9.479 9.479 8.633 0.846 RESID 59 (N): N 112.455 112.455 112.921 -0.466 RESID 59 (N): HA 5.159 5.159 4.803 0.356 RESID 59 (N): C 174.482 174.482 175.244 -0.762 RESID 59 (N): CA 51.942 51.942 51.895 0.047 RESID 59 (N): CB 42.192 42.192 40.251 1.941 RESID 59 (N): H 7.218 7.218 7.518 -0.300 RESID 60 (E): N 124.337 124.337 121.244 3.093 RESID 60 (E): HA 4.319 4.319 4.264 0.055 RESID 60 (E): C 178.201 178.201 178.163 0.038 RESID 60 (E): CA 58.740 58.740 59.548 -0.808 RESID 60 (E): CB 30.357 30.357 29.977 0.380 RESID 60 (E): H 8.808 8.808 8.973 -0.165 RESID 61 (R): N 118.265 118.265 119.802 -1.537 RESID 61 (R): HA 3.997 3.997 4.016 -0.019 RESID 61 (R): C 179.340 179.340 178.599 0.741 RESID 61 (R): CA 59.479 59.479 58.648 0.831 RESID 61 (R): CB 29.354 29.354 29.288 0.066 RESID 61 (R): H 8.630 8.630 7.900 0.730 RESID 62 (N): N 118.081 118.081 117.846 0.235 RESID 62 (N): HA 4.280 4.280 4.267 0.013 RESID 62 (N): C 174.851 174.851 176.754 -1.903 RESID 62 (N): CA 56.452 56.452 56.184 0.268 RESID 62 (N): CB 39.018 39.018 38.282 0.737 RESID 62 (N): H 7.785 7.785 8.917 -1.132 RESID 63 (A): N 119.543 119.543 123.236 -3.693 RESID 63 (A): HA 3.756 3.756 4.429 -0.673 RESID 63 (A): C 178.861 178.861 179.500 -0.639 RESID 63 (A): CA 54.961 54.961 55.123 -0.162 RESID 63 (A): CB 18.540 18.540 18.744 -0.204 RESID 63 (A): H 6.779 6.779 7.381 -0.602 RESID 64 (R): N 114.965 114.965 117.329 -2.364 RESID 64 (R): HA 3.842 3.842 4.065 -0.223 RESID 64 (R): C 179.775 179.775 178.544 1.231 RESID 64 (R): CA 60.190 60.190 57.405 2.785 RESID 64 (R): CB 29.313 29.313 29.353 -0.040 RESID 64 (R): H 8.755 8.755 8.295 0.460 RESID 65 (A): N 123.704 123.704 121.707 1.997 RESID 65 (A): HA 4.130 4.130 4.055 0.075 RESID 65 (A): C 179.560 179.560 178.374 1.186 RESID 65 (A): CA 54.979 54.979 54.755 0.223 RESID 65 (A): CB 17.892 17.892 18.218 -0.326 RESID 65 (A): H 7.823 7.823 7.505 0.318 RESID 66 (A): N 123.797 123.797 118.974 4.823 RESID 66 (A): HA 2.076 2.076 3.661 -1.585 RESID 66 (A): C 179.259 179.259 179.307 -0.048 RESID 66 (A): CA 54.288 54.288 54.054 0.234 RESID 66 (A): CB 19.275 19.275 19.295 -0.020 RESID 66 (A): H 7.545 7.545 7.473 0.072 RESID 67 (V): N 116.549 116.549 117.955 -1.406 RESID 67 (V): HA 3.354 3.354 3.815 -0.461 RESID 67 (V): C 177.744 177.744 176.512 1.232 RESID 67 (V): CA 66.533 66.533 66.119 0.414 RESID 67 (V): CB 31.969 31.969 31.679 0.290 RESID 67 (V): H 7.619 7.619 8.532 -0.913 RESID 68 (A): N 118.193 118.193 119.770 -1.577 RESID 68 (A): HA 4.127 4.127 4.408 -0.281 RESID 68 (A): C 180.748 180.748 177.922 2.826 RESID 68 (A): CA 54.361 54.361 52.886 1.475 RESID 68 (A): CB 18.128 18.128 19.290 -1.162 RESID 68 (A): H 7.550 7.550 7.407 0.143 RESID 69 (G): N 103.773 103.773 106.032 -2.259 RESID 69 (G): C 175.626 175.626 175.354 0.272 RESID 69 (G): CA 46.126 46.126 45.403 0.723 RESID 69 (G): H 8.140 8.140 7.461 0.679 RESID 70 (E): N 114.547 114.547 118.175 -3.628 RESID 70 (E): HA 4.636 4.636 4.465 0.171 RESID 70 (E): C 176.391 176.391 175.104 1.287 RESID 70 (E): CA 55.159 55.159 55.672 -0.513 RESID 70 (E): CB 31.265 31.265 31.465 -0.200 RESID 70 (E): H 7.654 7.654 8.068 -0.414 RESID 71 (D): N 118.202 118.202 120.454 -2.252 RESID 71 (D): HA 4.287 4.287 4.329 -0.042 RESID 71 (D): C 178.698 178.698 177.773 0.925 RESID 71 (D): CA 57.531 57.531 56.136 1.395 RESID 71 (D): CB 41.371 41.371 40.982 0.389 RESID 71 (D): H 8.020 8.020 7.559 0.461 RESID 72 (G): N 114.301 114.301 114.493 -0.192 RESID 72 (G): C 173.791 173.791 173.623 0.168 RESID 72 (G): CA 45.759 45.759 45.212 0.547 RESID 72 (G): H 8.305 8.305 8.433 -0.128 RESID 73 (R): N 121.994 121.994 118.439 3.555 RESID 73 (R): HA 4.195 4.195 4.546 -0.351 RESID 73 (R): C 175.187 175.187 175.056 0.131 RESID 73 (R): CA 56.502 56.502 54.750 1.752 RESID 73 (R): CB 31.252 31.252 31.834 -0.582 RESID 73 (R): H 7.980 7.980 7.732 0.248 RESID 74 (M): N 125.081 125.081 122.080 3.001 RESID 74 (M): HA 4.823 4.823 5.175 -0.352 RESID 74 (M): C 175.726 175.726 175.119 0.607 RESID 74 (M): CA 55.029 55.029 55.254 -0.225 RESID 74 (M): CB 33.092 33.092 34.704 -1.612 RESID 74 (M): H 8.712 8.712 8.436 0.276 RESID 75 (I): N 127.490 127.490 125.261 2.229 RESID 75 (I): HA 4.382 4.382 4.494 -0.112 RESID 75 (I): C 175.276 175.276 175.383 -0.107 RESID 75 (I): CA 59.804 59.804 60.743 -0.939 RESID 75 (I): CB 40.396 40.396 41.379 -0.983 RESID 75 (I): H 8.589 8.589 9.013 -0.424 RESID 76 (A): N 132.147 132.147 129.994 2.153 RESID 76 (A): HA 4.038 4.038 3.999 0.039 RESID 76 (A): C 177.205 177.205 177.534 -0.329 RESID 76 (A): CA 52.934 52.934 54.031 -1.097 RESID 76 (A): CB 17.148 17.148 17.296 -0.148 RESID 76 (A): H 9.547 9.547 8.851 0.696 RESID 77 (G): N 101.695 101.695 102.087 -0.392 RESID 77 (G): C 174.205 174.205 174.600 -0.395 RESID 77 (G): CA 45.763 45.763 44.863 0.900 RESID 77 (G): H 8.445 8.445 8.223 0.222 RESID 78 (Q): N 119.020 119.020 118.937 0.083 RESID 78 (Q): HA 4.729 4.729 4.790 -0.061 RESID 78 (Q): C 174.046 174.046 174.391 -0.345 RESID 78 (Q): CA 54.195 54.195 54.005 0.190 RESID 78 (Q): CB 31.889 31.889 32.270 -0.381 RESID 78 (Q): H 7.720 7.720 7.976 -0.256 RESID 79 (V): N 123.374 123.374 121.202 2.172 RESID 79 (V): HA 4.012 4.012 5.052 -1.040 RESID 79 (V): C 176.347 176.347 175.594 0.753 RESID 79 (V): CA 62.655 62.655 60.851 1.804 RESID 79 (V): CB 32.084 32.084 33.200 -1.116 RESID 79 (V): H 8.532 8.532 8.331 0.201 RESID 80 (L): N 128.569 128.569 122.221 6.348 RESID 80 (L): HA 4.287 4.287 4.945 -0.658 RESID 80 (L): C 176.521 176.521 175.298 1.223 RESID 80 (L): CA 56.063 56.063 51.974 4.089 RESID 80 (L): CB 42.821 42.821 42.973 -0.152 RESID 80 (L): H 9.014 9.014 8.137 0.877 RESID 81 (D): N 124.359 124.359 122.364 1.995 RESID 81 (D): HA 5.225 5.225 5.137 0.088 RESID 81 (D): C 174.659 174.659 175.338 -0.679 RESID 81 (D): CA 52.955 52.955 52.933 0.022 RESID 81 (D): CB 42.672 42.672 41.685 0.987 RESID 81 (D): H 7.850 7.850 8.384 -0.534 RESID 82 (I): N 123.155 123.155 126.556 -3.401 RESID 82 (I): HA 5.402 5.402 4.948 0.454 RESID 82 (I): C 174.520 174.520 175.278 -0.758 RESID 82 (I): CA 59.232 59.232 60.160 -0.928 RESID 82 (I): CB 40.963 40.963 39.742 1.221 RESID 82 (I): H 9.086 9.086 8.546 0.540 RESID 83 (N): N 116.417 116.417 122.405 -5.988 RESID 83 (N): HA 4.847 4.847 4.952 -0.105 RESID 83 (N): C 174.565 174.565 173.666 0.899 RESID 83 (N): CA 53.048 53.048 52.053 0.995 RESID 83 (N): CB 43.110 43.110 42.276 0.834 RESID 83 (N): H 8.495 8.495 8.507 -0.012 RESID 84 (L): N 123.786 123.786 122.601 1.185 RESID 84 (L): HA 4.722 4.722 4.395 0.327 RESID 84 (L): C 180.968 180.968 178.506 2.462 RESID 84 (L): CA 56.300 56.300 56.052 0.248 RESID 84 (L): CB 41.316 41.316 42.649 -1.333 RESID 84 (L): H 9.427 9.427 8.834 0.593 RESID 85 (A): N 127.571 127.571 127.316 0.255 RESID 85 (A): HA 4.048 4.048 4.365 -0.317 RESID 85 (A): C 177.931 177.931 176.649 1.282 RESID 85 (A): CA 56.296 56.296 54.123 2.173 RESID 85 (A): CB 17.953 17.953 19.122 -1.169 RESID 85 (A): H 9.295 9.295 8.350 0.945 RESID 86 (A): N 115.985 115.985 118.336 -2.351 RESID 86 (A): HA 4.411 4.411 4.418 -0.007 RESID 86 (A): C 176.152 176.152 176.706 -0.554 RESID 86 (A): CA 51.772 51.772 51.970 -0.198 RESID 86 (A): CB 19.325 19.325 19.244 0.081 RESID 86 (A): H 8.657 8.657 8.134 0.523 RESID 87 (E): N 118.975 118.975 119.647 -0.672 RESID 87 (E): HA 4.735 4.735 4.621 0.114 RESID 87 (E): C 171.676 171.676 174.024 -2.348 RESID 87 (E): CA 53.148 53.148 53.394 -0.246 RESID 87 (E): CB 29.916 29.916 29.972 -0.056 RESID 87 (E): H 7.913 7.913 7.691 0.222 RESID 88 (P): HA 4.347 4.347 4.503 -0.155 RESID 88 (P): C 177.303 177.303 176.286 1.017 RESID 88 (P): CA 62.878 62.878 63.394 -0.516 RESID 88 (P): CB 31.902 31.902 32.420 -0.518 RESID 89 (K): N 121.335 121.335 122.792 -1.457 RESID 89 (K): HA 4.240 4.240 4.325 -0.085 RESID 89 (K): C 177.689 177.689 176.206 1.483 RESID 89 (K): CA 56.751 56.751 56.703 0.048 RESID 89 (K): CB 33.436 33.436 33.183 0.253 RESID 89 (K): H 8.020 8.020 8.389 -0.369 RESID 90 (V): N 120.786 120.786 120.036 0.750 RESID 90 (V): HA 3.922 3.922 4.028 -0.106 RESID 90 (V): C 176.169 176.169 175.772 0.397 RESID 90 (V): CA 63.298 63.298 61.956 1.342 RESID 90 (V): CB 32.267 32.267 33.608 -1.341 RESID 90 (V): H 8.232 8.232 7.829 0.403 RESID 91 (N): N 119.214 119.214 122.009 -2.795 RESID 91 (N): HA 4.659 4.659 4.694 -0.035 RESID 91 (N): C 175.172 175.172 175.173 -0.001 RESID 91 (N): CA 53.028 53.028 53.585 -0.557 RESID 91 (N): CB 38.169 38.169 38.612 -0.443 RESID 91 (N): H 8.453 8.453 8.854 -0.401 RESID 92 (R): N 120.709 120.709 116.455 4.254 RESID 92 (R): HA 4.254 4.254 4.057 0.197 RESID 92 (R): C 176.991 176.991 176.504 0.487 RESID 92 (R): CA 56.500 56.500 56.943 -0.443 RESID 92 (R): CB 30.607 30.607 28.063 2.544 RESID 92 (R): H 7.925 7.925 8.338 -0.413 RESID 93 (G): N 110.299 110.299 106.423 3.876 RESID 93 (G): C 174.245 174.245 174.402 -0.157 RESID 93 (G): CA 45.416 45.416 44.750 0.666 RESID 93 (G): H 8.593 8.593 8.557 0.036 RESID 94 (K): N 120.781 120.781 115.899 4.882 RESID 94 (K): HA 4.294 4.294 4.073 0.221 RESID 94 (K): C 176.524 176.524 175.410 1.114 RESID 94 (K): CA 56.107 56.107 57.646 -1.539 RESID 94 (K): CB 33.140 33.140 31.591 1.549 RESID 94 (K): H 8.126 8.126 8.195 -0.069 RESID 95 (A): N 125.012 125.012 117.874 7.138 RESID 95 (A): HA 4.299 4.299 4.556 -0.257 RESID 95 (A): C 178.324 178.324 177.553 0.771 RESID 95 (A): CA 52.801 52.801 52.113 0.688 RESID 95 (A): CB 19.178 19.178 20.576 -1.398 RESID 95 (A): H 8.435 8.435 7.628 0.807 RESID 96 (G): N 108.312 108.312 107.221 1.091 RESID 96 (G): C 174.095 174.095 174.837 -0.742 RESID 96 (G): CA 45.282 45.282 46.080 -0.798 RESID 96 (G): H 8.414 8.414 8.212 0.202 RESID 97 (V): N 119.818 119.818 118.849 0.969 RESID 97 (V): HA 4.072 4.072 4.066 0.006 RESID 97 (V): C 176.155 176.155 176.531 -0.376 RESID 97 (V): CA 62.344 62.344 64.010 -1.667 RESID 97 (V): CB 32.757 32.757 31.882 0.875 RESID 97 (V): H 7.919 7.919 8.096 -0.177 RESID 98 (K): N 125.912 125.912 120.225 5.687 RESID 98 (K): HA 4.333 4.333 4.327 0.006 RESID 98 (K): C 176.426 176.426 176.554 -0.128 RESID 98 (K): CA 56.169 56.169 56.177 -0.008 RESID 98 (K): CB 33.048 33.048 32.556 0.492 RESID 98 (K): H 8.466 8.466 7.887 0.579 RESID 99 (R): N 123.544 123.544 121.097 2.447 RESID 99 (R): HA 4.369 4.369 4.558 -0.189 RESID 99 (R): C 176.230 176.230 175.234 0.996 RESID 99 (R): CA 55.994 55.994 54.925 1.069 RESID 99 (R): CB 31.164 31.164 32.140 -0.976 RESID 99 (R): H 8.468 8.468 8.437 0.031 RESID 100 (S): N 117.781 117.781 115.153 2.628 RESID 100 (S): HA 4.452 4.452 4.585 -0.133 RESID 100 (S): C 174.555 174.555 176.205 -1.650 RESID 100 (S): CA 58.036 58.036 56.996 1.040 RESID 100 (S): CB 64.139 64.139 64.555 -0.416 RESID 100 (S): H 8.507 8.507 8.290 0.217 RESID 101 (A): N 126.090 126.090 127.860 -1.770 RESID 101 (A): HA 4.270 4.270 4.284 -0.014 RESID 101 (A): C 178.046 178.046 177.501 0.545 RESID 101 (A): CA 53.270 53.270 53.797 -0.527 RESID 101 (A): CB 19.032 19.032 18.228 0.804 RESID 101 (A): H 8.529 8.529 8.641 -0.112 RESID 102 (A): N 121.750 121.750 118.936 2.814 RESID 102 (A): HA 4.227 4.227 4.539 -0.312 RESID 102 (A): C 178.253 178.253 178.181 0.072 RESID 102 (A): CA 52.995 52.995 52.668 0.327 RESID 102 (A): CB 19.078 19.078 19.901 -0.823 RESID 102 (A): H 8.219 8.219 7.460 0.759 RESID 103 (E): N 118.819 118.819 117.972 0.847 RESID 103 (E): HA 4.202 4.202 4.439 -0.237 RESID 103 (E): C 176.515 176.515 176.065 0.450 RESID 103 (E): CA 56.669 56.669 55.546 1.123 RESID 103 (E): CB 30.162 30.162 30.289 -0.127 RESID 103 (E): H 8.100 8.100 7.870 0.230 RESID 104 (M): N 120.178 120.178 119.354 0.824 RESID 104 (M): HA 4.332 4.332 4.106 0.226 RESID 104 (M): C 175.861 175.861 177.622 -1.761 RESID 104 (M): CA 55.869 55.869 54.595 1.274 RESID 104 (M): CB 32.993 32.993 32.770 0.223 RESID 104 (M): H 8.086 8.086 7.594 0.492 RESID 105 (Y): N 120.369 120.369 119.446 0.923 RESID 105 (Y): HA 4.652 4.652 4.361 0.291 RESID 105 (Y): C 175.318 175.318 177.169 -1.851 RESID 105 (Y): CA 57.585 57.585 58.395 -0.811 RESID 105 (Y): CB 38.891 38.891 38.369 0.522 RESID 105 (Y): H 8.137 8.137 8.367 -0.230 N HA C CA CB H RESID 4 (N): 1.566 0.212 2.267 0.724 -0.183 0.152 RESID 5 (V): 1.852 -0.486 1.965 4.077 -3.655 0.754 RESID 6 (T): 2.389 0.117 0.936 -0.641 0.059 0.843 RESID 7 (N): 2.564 0.035 1.136 -0.734 0.143 0.050 RESID 8 (K): -0.390 0.023 2.607 1.736 -0.556 0.311 RESID 9 (T): 0.530 0.034 0.674 0.210 -0.559 0.481 RESID 10 (D): -3.175 0.065 -2.753 -0.819 -1.960 -0.075 RESID 11 (P): ----- -0.248 2.008 1.534 0.150 ----- RESID 12 (R): 2.914 -0.731 4.255 3.233 -0.804 -0.091 RESID 13 (S): 4.056 -0.727 -0.032 2.183 -2.373 0.501 RESID 14 (M): 2.719 -0.262 2.965 0.921 -1.897 0.362 RESID 15 (N): 4.757 -0.202 -3.121 0.961 -0.220 -0.263 RESID 16 (S): -7.045 -0.251 -1.729 -1.157 -0.350 -0.611 RESID 17 (R): 1.226 0.330 -0.368 -0.528 -1.213 -0.251 RESID 18 (V): -0.124 0.072 0.657 -0.471 -0.357 0.354 RESID 19 (F): -3.083 0.159 -1.454 1.848 -0.890 -0.008 RESID 20 (I): -0.453 -0.268 -1.101 -0.743 0.138 -0.149 RESID 21 (G): 2.094 ----- -0.513 1.040 ----- 0.066 RESID 22 (N): -0.298 0.133 -0.387 -0.585 0.666 -1.213 RESID 23 (L): 0.097 -0.429 -0.554 -2.039 0.811 -0.450 RESID 24 (N): 0.154 0.435 -0.020 -1.614 -1.352 0.204 RESID 25 (T): 6.388 0.342 0.084 -0.852 -1.514 0.398 RESID 26 (L): 5.278 -0.333 1.838 0.777 -0.329 0.021 RESID 27 (V): -0.843 -0.243 0.070 -0.130 0.702 -1.033 RESID 28 (V): 0.831 -0.213 0.131 1.050 -1.463 0.750 RESID 29 (K): 4.375 -0.015 1.726 -0.759 0.591 1.146 RESID 30 (K): 1.826 -0.344 -0.495 2.204 0.501 0.223 RESID 31 (S): -1.833 -0.180 2.756 1.434 -1.409 0.248 RESID 32 (D): -0.034 -0.207 -0.234 0.832 0.514 -0.580 RESID 33 (V): -0.864 -0.405 1.634 1.022 -0.690 -0.197 RESID 34 (E): 2.070 -0.393 2.556 2.946 0.120 0.580 RESID 35 (A): 1.299 -0.398 2.258 2.769 -2.193 0.211 RESID 36 (I): -0.775 -0.480 2.234 1.849 0.406 0.150 RESID 37 (F): -3.527 -0.472 2.294 4.109 -3.187 0.765 RESID 38 (S): 6.440 0.104 -0.072 1.719 -0.154 0.156 RESID 39 (K): 1.676 -0.192 0.636 0.575 -0.256 -1.014 RESID 40 (Y): -4.275 -0.243 0.632 1.449 -1.695 -0.680 RESID 41 (G): 2.366 ----- -1.844 -0.319 ----- 0.115 RESID 42 (K): -3.471 -0.381 0.300 2.477 0.282 -0.305 RESID 43 (I): 0.117 -0.384 1.011 -0.383 0.076 0.160 RESID 44 (V): 1.583 -0.174 1.665 1.163 -0.495 -0.293 RESID 45 (G): 1.375 ----- -0.538 -0.778 ----- 0.051 RESID 46 (C): 2.414 -0.274 -0.260 0.719 -2.051 0.313 RESID 47 (S): 3.139 0.088 0.179 -0.809 -0.132 -0.604 RESID 48 (V): 1.104 -0.023 -0.608 1.253 -1.260 0.221 RESID 49 (H): 5.940 -0.227 0.215 0.629 -1.255 -0.102 RESID 50 (K): 1.425 0.441 -2.019 -0.027 -1.687 -0.411 RESID 51 (G): 1.892 ----- 1.294 -1.085 ----- 0.526 RESID 52 (F): -2.617 -0.375 -1.356 0.985 -0.571 -0.102 RESID 53 (A): 0.349 -0.083 -1.487 -0.714 2.289 0.166 RESID 54 (F): -3.975 -0.053 1.448 -0.272 -0.244 -0.244 RESID 55 (V): -2.390 -0.225 -0.979 0.775 -0.837 -0.356 RESID 56 (Q): 3.432 -0.209 -0.501 0.291 1.343 0.336 RESID 57 (Y): 2.315 0.027 -1.608 1.279 -0.018 -0.132 RESID 58 (V): -1.196 0.245 1.136 -0.532 0.860 0.846 RESID 59 (N): -0.466 0.356 -0.762 0.047 1.941 -0.300 RESID 60 (E): 3.093 0.055 0.038 -0.808 0.380 -0.165 RESID 61 (R): -1.537 -0.019 0.741 0.831 0.066 0.730 RESID 62 (N): 0.235 0.013 -1.903 0.268 0.737 -1.132 RESID 63 (A): -3.693 -0.673 -0.639 -0.162 -0.204 -0.602 RESID 64 (R): -2.364 -0.223 1.231 2.785 -0.040 0.460 RESID 65 (A): 1.997 0.075 1.186 0.223 -0.326 0.318 RESID 66 (A): 4.823 -1.585 -0.048 0.234 -0.020 0.072 RESID 67 (V): -1.406 -0.461 1.232 0.414 0.290 -0.913 RESID 68 (A): -1.577 -0.281 2.826 1.475 -1.162 0.143 RESID 69 (G): -2.259 ----- 0.272 0.723 ----- 0.679 RESID 70 (E): -3.628 0.171 1.287 -0.513 -0.200 -0.414 RESID 71 (D): -2.252 -0.042 0.925 1.395 0.389 0.461 RESID 72 (G): -0.192 ----- 0.168 0.547 ----- -0.128 RESID 73 (R): 3.555 -0.351 0.131 1.752 -0.582 0.248 RESID 74 (M): 3.001 -0.352 0.607 -0.225 -1.612 0.276 RESID 75 (I): 2.229 -0.112 -0.107 -0.939 -0.983 -0.424 RESID 76 (A): 2.153 0.039 -0.329 -1.097 -0.148 0.696 RESID 77 (G): -0.392 ----- -0.395 0.900 ----- 0.222 RESID 78 (Q): 0.083 -0.061 -0.345 0.190 -0.381 -0.256 RESID 79 (V): 2.172 -1.040 0.753 1.804 -1.116 0.201 RESID 80 (L): 6.348 -0.658 1.223 4.089 -0.152 0.877 RESID 81 (D): 1.995 0.088 -0.679 0.022 0.987 -0.534 RESID 82 (I): -3.401 0.454 -0.758 -0.928 1.221 0.540 RESID 83 (N): -5.988 -0.105 0.899 0.995 0.834 -0.012 RESID 84 (L): 1.185 0.327 2.462 0.248 -1.333 0.593 RESID 85 (A): 0.255 -0.317 1.282 2.173 -1.169 0.945 RESID 86 (A): -2.351 -0.007 -0.554 -0.198 0.081 0.523 RESID 87 (E): -0.672 0.114 -2.348 -0.246 -0.056 0.222 RESID 88 (P): ----- -0.155 1.017 -0.516 -0.518 ----- RESID 89 (K): -1.457 -0.085 1.483 0.048 0.253 -0.369 RESID 90 (V): 0.750 -0.106 0.397 1.342 -1.341 0.403 RESID 91 (N): -2.795 -0.035 -0.001 -0.557 -0.443 -0.401 RESID 92 (R): 4.254 0.197 0.487 -0.443 2.544 -0.413 RESID 93 (G): 3.876 ----- -0.157 0.666 ----- 0.036 RESID 94 (K): 4.882 0.221 1.114 -1.539 1.549 -0.069 RESID 95 (A): 7.138 -0.257 0.771 0.688 -1.398 0.807 RESID 96 (G): 1.091 ----- -0.742 -0.798 ----- 0.202 RESID 97 (V): 0.969 0.006 -0.376 -1.667 0.875 -0.177 RESID 98 (K): 5.687 0.006 -0.128 -0.008 0.492 0.579 RESID 99 (R): 2.447 -0.189 0.996 1.069 -0.976 0.031 RESID 100 (S): 2.628 -0.133 -1.650 1.040 -0.416 0.217 RESID 101 (A): -1.770 -0.014 0.545 -0.527 0.804 -0.112 RESID 102 (A): 2.814 -0.312 0.072 0.327 -0.823 0.759 RESID 103 (E): 0.847 -0.237 0.450 1.123 -0.127 0.230 RESID 104 (M): 0.824 0.226 -1.761 1.274 0.223 0.492 RESID 105 (Y): 0.923 0.291 -1.851 -0.811 0.522 -0.230 DATA CS_STAT_INFO N RMS: 2.924 ppm Count: 100 Average Difference: -0.782 +/- 2.832 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 112 Average Difference: 0.071 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.384 ppm Count: 103 Average Difference: -0.280 +/- 1.362 ppm DATA CS_STAT_INFO CA RMS: 1.355 ppm Count: 103 Average Difference: -0.493 +/- 1.268 ppm DATA CS_STAT_INFO CB RMS: 1.101 ppm Count: 94 Average Difference: 0.312 +/- 1.062 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 100 Average Difference: -0.076 +/- 0.483 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.564 4.564 4.448 0.116 RESID 3 (S): C 173.407 173.407 174.694 -1.287 RESID 3 (S): CA 58.309 58.309 56.730 1.579 RESID 3 (S): CB 63.980 63.980 63.627 0.353 RESID 4 (N): N 120.204 120.204 118.792 1.412 RESID 4 (N): HA 5.217 5.217 5.085 0.132 RESID 4 (N): C 176.242 176.242 174.029 2.213 RESID 4 (N): CA 53.035 53.035 52.439 0.596 RESID 4 (N): CB 38.715 38.715 38.814 -0.099 RESID 4 (N): H 8.783 8.783 8.596 0.187 RESID 5 (V): N 122.598 122.598 119.914 2.684 RESID 5 (V): HA 3.770 3.770 4.314 -0.544 RESID 5 (V): C 177.222 177.222 174.568 2.654 RESID 5 (V): CA 65.806 65.806 60.334 5.473 RESID 5 (V): CB 30.855 30.855 33.734 -2.879 RESID 5 (V): H 8.326 8.326 7.523 0.803 RESID 6 (T): N 118.450 118.450 117.427 1.023 RESID 6 (T): HA 4.682 4.682 4.620 0.062 RESID 6 (T): C 174.349 174.349 173.624 0.725 RESID 6 (T): CA 60.542 60.542 61.438 -0.896 RESID 6 (T): CB 69.771 69.771 69.631 0.140 RESID 6 (T): H 9.391 9.391 8.252 1.139 RESID 7 (N): N 120.847 120.847 118.871 1.976 RESID 7 (N): HA 4.555 4.555 4.519 0.036 RESID 7 (N): C 176.863 176.863 175.740 1.123 RESID 7 (N): CA 51.909 51.909 52.931 -1.022 RESID 7 (N): CB 38.059 38.059 37.597 0.461 RESID 7 (N): H 7.970 7.970 7.933 0.037 RESID 8 (K): N 121.736 121.736 121.320 0.416 RESID 8 (K): HA 4.254 4.254 4.251 0.003 RESID 8 (K): C 180.141 180.141 176.655 3.486 RESID 8 (K): CA 58.221 58.221 56.430 1.791 RESID 8 (K): CB 32.290 32.290 32.965 -0.675 RESID 8 (K): H 8.577 8.577 8.040 0.537 RESID 9 (T): N 110.800 110.800 110.728 0.072 RESID 9 (T): HA 4.467 4.467 4.432 0.035 RESID 9 (T): C 174.484 174.484 173.793 0.691 RESID 9 (T): CA 61.242 61.242 60.907 0.335 RESID 9 (T): CB 69.009 69.009 69.361 -0.352 RESID 9 (T): H 8.695 8.695 8.307 0.388 RESID 10 (D): N 120.937 120.937 125.007 -4.070 RESID 10 (D): HA 4.823 4.823 4.868 -0.045 RESID 10 (D): C 173.945 173.945 175.593 -1.648 RESID 10 (D): CA 52.486 52.486 53.513 -1.026 RESID 10 (D): CB 39.550 39.550 41.565 -2.015 RESID 10 (D): H 7.908 7.908 7.695 0.213 RESID 11 (P): HA 4.150 4.150 4.348 -0.198 RESID 11 (P): C 178.420 178.420 176.136 2.284 RESID 11 (P): CA 66.213 66.213 65.178 1.035 RESID 11 (P): CB 32.155 32.155 31.871 0.284 RESID 12 (R): N 116.349 116.349 112.348 4.001 RESID 12 (R): HA 4.095 4.095 4.653 -0.558 RESID 12 (R): C 180.445 180.445 176.217 4.228 RESID 12 (R): CA 59.571 59.571 55.818 3.753 RESID 12 (R): CB 29.235 29.235 29.186 0.049 RESID 12 (R): H 7.944 7.944 7.980 -0.036 RESID 13 (S): N 119.401 119.401 114.146 5.255 RESID 13 (S): HA 4.053 4.053 4.716 -0.663 RESID 13 (S): C 175.325 175.325 175.787 -0.462 RESID 13 (S): CA 61.500 61.500 59.249 2.251 RESID 13 (S): CB 61.798 61.798 64.485 -2.687 RESID 13 (S): H 8.152 8.152 7.450 0.702 RESID 14 (M): N 120.254 120.254 118.733 1.521 RESID 14 (M): HA 4.090 4.090 4.307 -0.217 RESID 14 (M): C 178.575 178.575 175.765 2.810 RESID 14 (M): CA 58.317 58.317 57.825 0.492 RESID 14 (M): CB 31.466 31.466 32.974 -1.508 RESID 14 (M): H 8.241 8.241 7.786 0.455 RESID 15 (N): N 115.299 115.299 110.314 4.985 RESID 15 (N): HA 4.626 4.626 4.827 -0.201 RESID 15 (N): C 172.554 172.554 175.499 -2.945 RESID 15 (N): CA 54.060 54.060 53.065 0.995 RESID 15 (N): CB 38.796 38.796 38.983 -0.188 RESID 15 (N): H 7.962 7.962 8.088 -0.126 RESID 16 (S): N 106.079 106.079 112.636 -6.557 RESID 16 (S): HA 4.500 4.500 4.769 -0.269 RESID 16 (S): C 172.120 172.120 173.695 -1.575 RESID 16 (S): CA 56.814 56.814 57.789 -0.975 RESID 16 (S): CB 63.439 63.439 63.854 -0.415 RESID 16 (S): H 7.249 7.249 7.775 -0.526 RESID 17 (R): N 123.335 123.335 121.630 1.705 RESID 17 (R): HA 5.585 5.585 5.232 0.353 RESID 17 (R): C 174.490 174.490 174.538 -0.048 RESID 17 (R): CA 54.364 54.364 54.900 -0.536 RESID 17 (R): CB 32.858 32.858 34.181 -1.323 RESID 17 (R): H 7.400 7.400 7.681 -0.281 RESID 18 (V): N 122.241 122.241 122.150 0.091 RESID 18 (V): HA 4.717 4.717 4.727 -0.010 RESID 18 (V): C 174.862 174.862 174.377 0.485 RESID 18 (V): CA 60.723 60.723 60.851 -0.128 RESID 18 (V): CB 34.281 34.281 33.847 0.434 RESID 18 (V): H 9.264 9.264 8.909 0.355 RESID 19 (F): N 125.933 125.933 128.821 -2.888 RESID 19 (F): HA 4.466 4.466 4.299 0.167 RESID 19 (F): C 171.966 171.966 173.443 -1.477 RESID 19 (F): CA 57.123 57.123 55.196 1.927 RESID 19 (F): CB 40.945 40.945 41.895 -0.950 RESID 19 (F): H 9.162 9.162 9.210 -0.048 RESID 20 (I): N 126.425 126.425 126.773 -0.348 RESID 20 (I): HA 3.869 3.869 4.132 -0.263 RESID 20 (I): C 173.048 173.048 174.064 -1.016 RESID 20 (I): CA 59.330 59.330 60.051 -0.721 RESID 20 (I): CB 39.035 39.035 39.075 -0.040 RESID 20 (I): H 7.723 7.723 7.956 -0.233 RESID 21 (G): N 113.255 113.255 111.394 1.861 RESID 21 (G): C 173.768 173.768 174.310 -0.542 RESID 21 (G): CA 43.930 43.930 42.868 1.062 RESID 21 (G): H 8.498 8.498 8.431 0.067 RESID 22 (N): N 116.172 116.172 115.585 0.587 RESID 22 (N): HA 4.429 4.429 4.288 0.141 RESID 22 (N): C 174.204 174.204 174.642 -0.438 RESID 22 (N): CA 53.518 53.518 54.212 -0.694 RESID 22 (N): CB 38.775 38.775 38.439 0.336 RESID 22 (N): H 7.227 7.227 8.443 -1.216 RESID 23 (L): N 119.429 119.429 119.145 0.284 RESID 23 (L): HA 3.943 3.943 4.312 -0.369 RESID 23 (L): C 176.550 176.550 177.344 -0.794 RESID 23 (L): CA 52.577 52.577 54.536 -1.959 RESID 23 (L): CB 44.368 44.368 43.369 0.999 RESID 23 (L): H 7.110 7.110 7.359 -0.249 RESID 24 (N): N 122.292 122.292 121.978 0.314 RESID 24 (N): HA 5.072 5.072 4.554 0.518 RESID 24 (N): C 175.830 175.830 175.767 0.063 RESID 24 (N): CA 51.501 51.501 55.508 -4.007 RESID 24 (N): CB 35.591 35.591 37.970 -2.379 RESID 24 (N): H 8.975 8.975 8.927 0.048 RESID 25 (T): N 118.371 118.371 107.734 10.637 RESID 25 (T): HA 4.411 4.411 3.949 0.462 RESID 25 (T): C 175.285 175.285 174.535 0.750 RESID 25 (T): CA 63.453 63.453 63.716 -0.263 RESID 25 (T): CB 67.150 67.150 67.638 -0.488 RESID 25 (T): H 8.466 8.466 8.310 0.156 RESID 26 (L): N 121.017 121.017 117.191 3.826 RESID 26 (L): HA 4.207 4.207 4.397 -0.190 RESID 26 (L): C 178.243 178.243 177.143 1.100 RESID 26 (L): CA 56.739 56.739 55.715 1.024 RESID 26 (L): CB 41.132 41.132 42.270 -1.137 RESID 26 (L): H 7.583 7.583 8.092 -0.509 RESID 27 (V): N 115.968 115.968 115.731 0.237 RESID 27 (V): HA 4.025 4.025 4.216 -0.191 RESID 27 (V): C 175.199 175.199 175.897 -0.698 RESID 27 (V): CA 63.209 63.209 62.311 0.898 RESID 27 (V): CB 35.182 35.182 32.778 2.404 RESID 27 (V): H 6.846 6.846 7.498 -0.652 RESID 28 (V): N 121.753 121.753 120.982 0.771 RESID 28 (V): HA 3.867 3.867 4.039 -0.172 RESID 28 (V): C 174.351 174.351 175.066 -0.715 RESID 28 (V): CA 63.180 63.180 62.109 1.071 RESID 28 (V): CB 32.045 32.045 32.830 -0.785 RESID 28 (V): H 8.389 8.389 7.680 0.709 RESID 29 (K): N 124.108 124.108 122.318 1.790 RESID 29 (K): HA 4.628 4.628 4.534 0.094 RESID 29 (K): C 177.958 177.958 176.565 1.393 RESID 29 (K): CA 53.660 53.660 54.014 -0.354 RESID 29 (K): CB 34.456 34.456 34.473 -0.017 RESID 29 (K): H 8.929 8.929 8.106 0.823 RESID 30 (K): N 123.352 123.352 122.370 0.982 RESID 30 (K): HA 3.663 3.663 3.870 -0.207 RESID 30 (K): C 177.638 177.638 178.178 -0.540 RESID 30 (K): CA 61.400 61.400 60.026 1.373 RESID 30 (K): CB 32.656 32.656 32.214 0.442 RESID 30 (K): H 8.994 8.994 8.749 0.245 RESID 31 (S): N 111.491 111.491 109.720 1.771 RESID 31 (S): HA 4.175 4.175 4.621 -0.446 RESID 31 (S): C 177.616 177.616 175.037 2.579 RESID 31 (S): CA 61.402 61.402 59.358 2.045 RESID 31 (S): CB 61.541 61.541 62.692 -1.151 RESID 31 (S): H 8.686 8.686 8.281 0.405 RESID 32 (D): N 122.114 122.114 122.764 -0.650 RESID 32 (D): HA 4.524 4.524 4.742 -0.218 RESID 32 (D): C 178.193 178.193 178.388 -0.195 RESID 32 (D): CA 57.195 57.195 56.522 0.673 RESID 32 (D): CB 41.813 41.813 41.730 0.083 RESID 32 (D): H 7.147 7.147 7.834 -0.687 RESID 33 (V): N 120.064 120.064 121.173 -1.109 RESID 33 (V): HA 3.468 3.468 3.782 -0.314 RESID 33 (V): C 178.623 178.623 177.013 1.610 RESID 33 (V): CA 67.337 67.337 66.412 0.925 RESID 33 (V): CB 31.296 31.296 31.987 -0.691 RESID 33 (V): H 7.939 7.939 7.905 0.034 RESID 34 (E): N 118.713 118.713 116.064 2.649 RESID 34 (E): HA 3.759 3.759 4.223 -0.464 RESID 34 (E): C 178.700 178.700 176.503 2.197 RESID 34 (E): CA 60.503 60.503 57.196 3.307 RESID 34 (E): CB 29.330 29.330 29.215 0.115 RESID 34 (E): H 8.641 8.641 8.030 0.611 RESID 35 (A): N 121.519 121.519 121.098 0.421 RESID 35 (A): HA 4.150 4.150 4.614 -0.464 RESID 35 (A): C 180.482 180.482 178.081 2.401 RESID 35 (A): CA 55.542 55.542 52.630 2.912 RESID 35 (A): CB 18.057 18.057 20.516 -2.459 RESID 35 (A): H 7.818 7.818 7.665 0.153 RESID 36 (I): N 117.410 117.410 118.230 -0.820 RESID 36 (I): HA 3.668 3.668 4.142 -0.474 RESID 36 (I): C 178.664 178.664 176.432 2.232 RESID 36 (I): CA 64.790 64.790 62.948 1.842 RESID 36 (I): CB 39.785 39.785 39.375 0.410 RESID 36 (I): H 7.778 7.778 7.646 0.132 RESID 37 (F): N 113.502 113.502 117.010 -3.508 RESID 37 (F): HA 4.363 4.363 4.833 -0.470 RESID 37 (F): C 179.622 179.622 177.280 2.342 RESID 37 (F): CA 62.703 62.703 58.684 4.019 RESID 37 (F): CB 37.184 37.184 40.555 -3.371 RESID 37 (F): H 8.587 8.587 7.796 0.791 RESID 38 (S): N 122.010 122.010 115.744 6.266 RESID 38 (S): HA 4.819 4.819 4.747 0.072 RESID 38 (S): C 175.438 175.438 175.652 -0.214 RESID 38 (S): CA 61.462 61.462 59.396 2.066 RESID 38 (S): CB 62.737 62.737 62.791 -0.054 RESID 38 (S): H 8.827 8.827 8.748 0.079 RESID 39 (K): N 119.345 119.345 117.243 2.102 RESID 39 (K): HA 3.967 3.967 4.238 -0.271 RESID 39 (K): C 177.063 177.063 176.592 0.471 RESID 39 (K): CA 58.259 58.259 57.468 0.791 RESID 39 (K): CB 31.562 31.562 31.714 -0.152 RESID 39 (K): H 7.057 7.057 8.075 -1.018 RESID 40 (Y): N 114.420 114.420 119.116 -4.696 RESID 40 (Y): HA 4.281 4.281 4.587 -0.306 RESID 40 (Y): C 174.841 174.841 174.387 0.454 RESID 40 (Y): CA 58.856 58.856 57.376 1.480 RESID 40 (Y): CB 38.361 38.361 40.299 -1.938 RESID 40 (Y): H 6.956 6.956 7.537 -0.581 RESID 41 (G): N 106.506 106.506 105.346 1.160 RESID 41 (G): C 170.572 170.572 172.141 -1.569 RESID 41 (G): CA 44.571 44.571 45.350 -0.779 RESID 41 (G): H 7.430 7.430 7.416 0.014 RESID 42 (K): N 117.771 117.771 121.270 -3.499 RESID 42 (K): HA 4.201 4.201 4.596 -0.395 RESID 42 (K): C 176.535 176.535 176.256 0.279 RESID 42 (K): CA 57.132 57.132 54.593 2.539 RESID 42 (K): CB 32.956 32.956 32.661 0.295 RESID 42 (K): H 8.037 8.037 8.358 -0.321 RESID 43 (I): N 127.134 127.134 127.057 0.077 RESID 43 (I): HA 4.026 4.026 4.337 -0.311 RESID 43 (I): C 176.992 176.992 176.091 0.901 RESID 43 (I): CA 61.396 61.396 61.830 -0.434 RESID 43 (I): CB 38.867 38.867 38.462 0.405 RESID 43 (I): H 8.720 8.720 8.591 0.129 RESID 44 (V): N 121.988 121.988 118.279 3.709 RESID 44 (V): HA 4.368 4.368 4.570 -0.202 RESID 44 (V): C 176.854 176.854 175.582 1.272 RESID 44 (V): CA 61.885 61.885 61.030 0.855 RESID 44 (V): CB 32.472 32.472 32.990 -0.518 RESID 44 (V): H 8.707 8.707 8.849 -0.142 RESID 45 (G): N 109.497 109.497 108.604 0.893 RESID 45 (G): C 171.265 171.265 171.580 -0.315 RESID 45 (G): CA 45.017 45.017 45.730 -0.713 RESID 45 (G): H 7.541 7.541 7.593 -0.052 RESID 46 (C): N 124.565 124.565 121.644 2.921 RESID 46 (C): HA 5.011 5.011 5.377 -0.366 RESID 46 (C): C 172.072 172.072 172.526 -0.454 RESID 46 (C): CA 57.984 57.984 57.340 0.644 RESID 46 (C): CB 28.329 28.329 31.079 -2.750 RESID 46 (C): H 8.983 8.983 8.802 0.181 RESID 47 (S): N 122.911 122.911 119.533 3.378 RESID 47 (S): HA 4.906 4.906 4.861 0.045 RESID 47 (S): C 171.848 171.848 171.807 0.041 RESID 47 (S): CA 56.487 56.487 57.634 -1.147 RESID 47 (S): CB 65.679 65.679 66.240 -0.561 RESID 47 (S): H 8.568 8.568 9.110 -0.542 RESID 48 (V): N 121.488 121.488 120.539 0.949 RESID 48 (V): HA 4.142 4.142 4.157 -0.015 RESID 48 (V): C 173.990 173.990 173.792 0.198 RESID 48 (V): CA 62.247 62.247 60.941 1.306 RESID 48 (V): CB 33.867 33.867 35.044 -1.177 RESID 48 (V): H 8.588 8.588 8.143 0.445 RESID 49 (H): N 130.227 130.227 125.318 4.909 RESID 49 (H): HA 4.409 4.409 4.727 -0.318 RESID 49 (H): C 173.949 173.949 173.772 0.177 RESID 49 (H): CA 54.666 54.666 54.252 0.414 RESID 49 (H): CB 31.118 31.118 31.734 -0.616 RESID 49 (H): H 8.380 8.380 8.604 -0.224 RESID 50 (K): N 121.171 121.171 119.766 1.405 RESID 50 (K): HA 4.434 4.434 3.981 0.453 RESID 50 (K): C 175.527 175.527 177.410 -1.883 RESID 50 (K): CA 55.918 55.918 56.277 -0.359 RESID 50 (K): CB 30.421 30.421 32.180 -1.759 RESID 50 (K): H 7.717 7.717 8.158 -0.441 RESID 51 (G): N 113.993 113.993 111.852 2.141 RESID 51 (G): C 174.252 174.252 172.976 1.276 RESID 51 (G): CA 45.407 45.407 46.422 -1.015 RESID 51 (G): H 9.404 9.404 8.829 0.575 RESID 52 (F): N 112.326 112.326 114.713 -2.387 RESID 52 (F): HA 5.292 5.292 5.603 -0.311 RESID 52 (F): C 171.605 171.605 172.965 -1.360 RESID 52 (F): CA 55.254 55.254 54.444 0.810 RESID 52 (F): CB 41.041 41.041 41.414 -0.373 RESID 52 (F): H 7.006 7.006 7.083 -0.077 RESID 53 (A): N 119.722 119.722 119.255 0.467 RESID 53 (A): HA 4.808 4.808 4.906 -0.098 RESID 53 (A): C 173.029 173.029 174.536 -1.507 RESID 53 (A): CA 50.296 50.296 51.051 -0.755 RESID 53 (A): CB 24.799 24.799 22.526 2.273 RESID 53 (A): H 8.677 8.677 8.585 0.092 RESID 54 (F): N 112.104 112.104 116.321 -4.217 RESID 54 (F): HA 5.580 5.580 5.573 0.007 RESID 54 (F): C 175.794 175.794 174.276 1.518 RESID 54 (F): CA 56.714 56.714 56.969 -0.255 RESID 54 (F): CB 44.286 44.286 44.554 -0.268 RESID 54 (F): H 8.797 8.797 9.011 -0.214 RESID 55 (V): N 118.542 118.542 121.987 -3.445 RESID 55 (V): HA 4.213 4.213 4.391 -0.178 RESID 55 (V): C 172.806 172.806 173.821 -1.015 RESID 55 (V): CA 61.928 61.928 61.335 0.593 RESID 55 (V): CB 34.920 34.920 35.046 -0.126 RESID 55 (V): H 8.295 8.295 8.688 -0.393 RESID 56 (Q): N 128.473 128.473 127.242 1.231 RESID 56 (Q): HA 4.570 4.570 4.699 -0.129 RESID 56 (Q): C 173.893 173.893 174.528 -0.635 RESID 56 (Q): CA 54.264 54.264 53.982 0.282 RESID 56 (Q): CB 32.070 32.070 29.894 2.176 RESID 56 (Q): H 9.263 9.263 8.896 0.367 RESID 57 (Y): N 127.679 127.679 125.631 2.048 RESID 57 (Y): HA 5.287 5.287 5.124 0.163 RESID 57 (Y): C 175.609 175.609 177.021 -1.412 RESID 57 (Y): CA 58.668 58.668 57.717 0.951 RESID 57 (Y): CB 40.034 40.034 39.965 0.069 RESID 57 (Y): H 8.928 8.928 8.921 0.007 RESID 58 (V): N 116.710 116.710 116.969 -0.259 RESID 58 (V): HA 4.115 4.115 3.908 0.207 RESID 58 (V): C 175.859 175.859 174.892 0.967 RESID 58 (V): CA 64.058 64.058 64.429 -0.371 RESID 58 (V): CB 33.013 33.013 32.076 0.937 RESID 58 (V): H 9.479 9.479 8.650 0.829 RESID 59 (N): N 112.455 112.455 113.080 -0.625 RESID 59 (N): HA 5.159 5.159 4.801 0.358 RESID 59 (N): C 174.482 174.482 175.279 -0.797 RESID 59 (N): CA 51.942 51.942 51.881 0.061 RESID 59 (N): CB 42.192 42.192 40.248 1.944 RESID 59 (N): H 7.218 7.218 7.524 -0.306 RESID 60 (E): N 124.337 124.337 121.291 3.046 RESID 60 (E): HA 4.319 4.319 4.239 0.080 RESID 60 (E): C 178.201 178.201 178.166 0.035 RESID 60 (E): CA 58.740 58.740 59.604 -0.864 RESID 60 (E): CB 30.357 30.357 29.979 0.378 RESID 60 (E): H 8.808 8.808 8.963 -0.155 RESID 61 (R): N 118.265 118.265 119.804 -1.539 RESID 61 (R): HA 3.997 3.997 4.016 -0.019 RESID 61 (R): C 179.340 179.340 178.604 0.736 RESID 61 (R): CA 59.479 59.479 58.645 0.834 RESID 61 (R): CB 29.354 29.354 29.286 0.068 RESID 61 (R): H 8.630 8.630 7.883 0.747 RESID 62 (N): N 118.081 118.081 117.883 0.198 RESID 62 (N): HA 4.280 4.280 4.264 0.016 RESID 62 (N): C 174.851 174.851 176.783 -1.932 RESID 62 (N): CA 56.452 56.452 56.228 0.224 RESID 62 (N): CB 39.018 39.018 38.284 0.734 RESID 62 (N): H 7.785 7.785 8.927 -1.142 RESID 63 (A): N 119.543 119.543 123.150 -3.607 RESID 63 (A): HA 3.756 3.756 4.427 -0.671 RESID 63 (A): C 178.861 178.861 179.498 -0.637 RESID 63 (A): CA 54.961 54.961 55.098 -0.137 RESID 63 (A): CB 18.540 18.540 18.749 -0.209 RESID 63 (A): H 6.779 6.779 7.386 -0.607 RESID 64 (R): N 114.965 114.965 117.315 -2.350 RESID 64 (R): HA 3.842 3.842 4.070 -0.228 RESID 64 (R): C 179.775 179.775 178.521 1.254 RESID 64 (R): CA 60.190 60.190 57.363 2.827 RESID 64 (R): CB 29.313 29.313 29.377 -0.064 RESID 64 (R): H 8.755 8.755 8.308 0.447 RESID 65 (A): N 123.704 123.704 121.759 1.945 RESID 65 (A): HA 4.130 4.130 4.055 0.075 RESID 65 (A): C 179.560 179.560 178.357 1.203 RESID 65 (A): CA 54.979 54.979 54.758 0.221 RESID 65 (A): CB 17.892 17.892 18.221 -0.329 RESID 65 (A): H 7.823 7.823 7.512 0.311 RESID 66 (A): N 123.797 123.797 118.992 4.805 RESID 66 (A): HA 2.076 2.076 3.692 -1.616 RESID 66 (A): C 179.259 179.259 179.324 -0.065 RESID 66 (A): CA 54.288 54.288 54.073 0.215 RESID 66 (A): CB 19.275 19.275 19.284 -0.009 RESID 66 (A): H 7.545 7.545 7.474 0.071 RESID 67 (V): N 116.549 116.549 117.969 -1.420 RESID 67 (V): HA 3.354 3.354 3.816 -0.462 RESID 67 (V): C 177.744 177.744 176.517 1.227 RESID 67 (V): CA 66.533 66.533 66.115 0.418 RESID 67 (V): CB 31.969 31.969 31.680 0.289 RESID 67 (V): H 7.619 7.619 8.407 -0.788 RESID 68 (A): N 118.193 118.193 119.645 -1.452 RESID 68 (A): HA 4.127 4.127 4.414 -0.287 RESID 68 (A): C 180.748 180.748 177.880 2.868 RESID 68 (A): CA 54.361 54.361 52.794 1.567 RESID 68 (A): CB 18.128 18.128 19.310 -1.182 RESID 68 (A): H 7.550 7.550 7.413 0.137 RESID 69 (G): N 103.773 103.773 106.315 -2.542 RESID 69 (G): C 175.626 175.626 175.384 0.242 RESID 69 (G): CA 46.126 46.126 45.387 0.739 RESID 69 (G): H 8.140 8.140 7.313 0.827 RESID 70 (E): N 114.547 114.547 117.612 -3.065 RESID 70 (E): HA 4.636 4.636 4.455 0.181 RESID 70 (E): C 176.391 176.391 175.167 1.224 RESID 70 (E): CA 55.159 55.159 55.812 -0.653 RESID 70 (E): CB 31.265 31.265 31.613 -0.348 RESID 70 (E): H 7.654 7.654 7.800 -0.146 RESID 71 (D): N 118.202 118.202 120.455 -2.253 RESID 71 (D): HA 4.287 4.287 4.325 -0.038 RESID 71 (D): C 178.698 178.698 177.783 0.915 RESID 71 (D): CA 57.531 57.531 56.112 1.419 RESID 71 (D): CB 41.371 41.371 40.984 0.387 RESID 71 (D): H 8.020 8.020 7.544 0.476 RESID 72 (G): N 114.301 114.301 114.603 -0.302 RESID 72 (G): C 173.791 173.791 173.647 0.144 RESID 72 (G): CA 45.759 45.759 45.190 0.569 RESID 72 (G): H 8.305 8.305 8.452 -0.147 RESID 73 (R): N 121.994 121.994 118.495 3.499 RESID 73 (R): HA 4.195 4.195 4.545 -0.350 RESID 73 (R): C 175.187 175.187 174.902 0.285 RESID 73 (R): CA 56.502 56.502 54.799 1.703 RESID 73 (R): CB 31.252 31.252 31.817 -0.565 RESID 73 (R): H 7.980 7.980 7.752 0.228 RESID 74 (M): N 125.081 125.081 122.007 3.074 RESID 74 (M): HA 4.823 4.823 5.122 -0.299 RESID 74 (M): C 175.726 175.726 175.128 0.598 RESID 74 (M): CA 55.029 55.029 55.194 -0.165 RESID 74 (M): CB 33.092 33.092 34.567 -1.475 RESID 74 (M): H 8.712 8.712 8.417 0.295 RESID 75 (I): N 127.490 127.490 125.488 2.002 RESID 75 (I): HA 4.382 4.382 4.492 -0.110 RESID 75 (I): C 175.276 175.276 175.503 -0.227 RESID 75 (I): CA 59.804 59.804 60.827 -1.022 RESID 75 (I): CB 40.396 40.396 41.205 -0.809 RESID 75 (I): H 8.589 8.589 8.963 -0.374 RESID 76 (A): N 132.147 132.147 127.485 4.662 RESID 76 (A): HA 4.038 4.038 4.035 0.003 RESID 76 (A): C 177.205 177.205 177.765 -0.560 RESID 76 (A): CA 52.934 52.934 54.115 -1.181 RESID 76 (A): CB 17.148 17.148 17.010 0.138 RESID 76 (A): H 9.547 9.547 8.965 0.582 RESID 77 (G): N 101.695 101.695 101.896 -0.201 RESID 77 (G): C 174.205 174.205 174.172 0.033 RESID 77 (G): CA 45.763 45.763 44.951 0.812 RESID 77 (G): H 8.445 8.445 8.321 0.124 RESID 78 (Q): N 119.020 119.020 118.741 0.279 RESID 78 (Q): HA 4.729 4.729 4.727 0.002 RESID 78 (Q): C 174.046 174.046 174.271 -0.225 RESID 78 (Q): CA 54.195 54.195 54.181 0.014 RESID 78 (Q): CB 31.889 31.889 32.801 -0.912 RESID 78 (Q): H 7.720 7.720 7.894 -0.174 RESID 79 (V): N 123.374 123.374 121.703 1.671 RESID 79 (V): HA 4.012 4.012 4.957 -0.945 RESID 79 (V): C 176.347 176.347 175.649 0.698 RESID 79 (V): CA 62.655 62.655 61.300 1.355 RESID 79 (V): CB 32.084 32.084 33.046 -0.962 RESID 79 (V): H 8.532 8.532 8.405 0.127 RESID 80 (L): N 128.569 128.569 122.574 5.995 RESID 80 (L): HA 4.287 4.287 4.937 -0.650 RESID 80 (L): C 176.521 176.521 175.268 1.253 RESID 80 (L): CA 56.063 56.063 52.142 3.921 RESID 80 (L): CB 42.821 42.821 43.202 -0.381 RESID 80 (L): H 9.014 9.014 8.204 0.810 RESID 81 (D): N 124.359 124.359 122.606 1.753 RESID 81 (D): HA 5.225 5.225 5.165 0.060 RESID 81 (D): C 174.659 174.659 175.398 -0.739 RESID 81 (D): CA 52.955 52.955 52.902 0.053 RESID 81 (D): CB 42.672 42.672 41.645 1.026 RESID 81 (D): H 7.850 7.850 8.411 -0.561 RESID 82 (I): N 123.155 123.155 126.693 -3.538 RESID 82 (I): HA 5.402 5.402 4.938 0.464 RESID 82 (I): C 174.520 174.520 175.249 -0.729 RESID 82 (I): CA 59.232 59.232 60.175 -0.943 RESID 82 (I): CB 40.963 40.963 39.753 1.210 RESID 82 (I): H 9.086 9.086 8.635 0.451 RESID 83 (N): N 116.417 116.417 122.393 -5.976 RESID 83 (N): HA 4.847 4.847 4.960 -0.113 RESID 83 (N): C 174.565 174.565 173.684 0.881 RESID 83 (N): CA 53.048 53.048 52.060 0.988 RESID 83 (N): CB 43.110 43.110 42.313 0.797 RESID 83 (N): H 8.495 8.495 8.566 -0.071 RESID 84 (L): N 123.786 123.786 122.666 1.120 RESID 84 (L): HA 4.722 4.722 4.379 0.343 RESID 84 (L): C 180.968 180.968 178.460 2.508 RESID 84 (L): CA 56.300 56.300 56.139 0.161 RESID 84 (L): CB 41.316 41.316 42.635 -1.319 RESID 84 (L): H 9.427 9.427 8.857 0.570 RESID 85 (A): N 127.571 127.571 126.821 0.750 RESID 85 (A): HA 4.048 4.048 4.355 -0.307 RESID 85 (A): C 177.931 177.931 176.618 1.313 RESID 85 (A): CA 56.296 56.296 54.188 2.108 RESID 85 (A): CB 17.953 17.953 19.108 -1.155 RESID 85 (A): H 9.295 9.295 8.259 1.036 RESID 86 (A): N 115.985 115.985 117.756 -1.771 RESID 86 (A): HA 4.411 4.411 4.418 -0.007 RESID 86 (A): C 176.152 176.152 176.609 -0.457 RESID 86 (A): CA 51.772 51.772 51.999 -0.227 RESID 86 (A): CB 19.325 19.325 19.210 0.115 RESID 86 (A): H 8.657 8.657 8.171 0.486 RESID 87 (E): N 118.975 118.975 119.606 -0.631 RESID 87 (E): HA 4.735 4.735 4.629 0.106 RESID 87 (E): C 171.676 171.676 173.990 -2.314 RESID 87 (E): CA 53.148 53.148 53.330 -0.182 RESID 87 (E): CB 29.916 29.916 30.037 -0.121 RESID 87 (E): H 7.913 7.913 7.689 0.224 RESID 88 (P): HA 4.347 4.347 4.491 -0.144 RESID 88 (P): C 177.303 177.303 176.722 0.581 RESID 88 (P): CA 62.878 62.878 63.343 -0.465 RESID 88 (P): CB 31.902 31.902 32.357 -0.455 RESID 89 (K): N 121.335 121.335 121.711 -0.376 RESID 89 (K): HA 4.240 4.240 4.450 -0.210 RESID 89 (K): C 177.689 177.689 175.819 1.870 RESID 89 (K): CA 56.751 56.751 56.691 0.060 RESID 89 (K): CB 33.436 33.436 33.061 0.375 RESID 89 (K): H 8.020 8.020 8.653 -0.633 RESID 90 (V): N 120.786 120.786 121.403 -0.617 RESID 90 (V): HA 3.922 3.922 4.291 -0.369 RESID 90 (V): C 176.169 176.169 176.355 -0.186 RESID 90 (V): CA 63.298 63.298 61.167 2.131 RESID 90 (V): CB 32.267 32.267 33.204 -0.937 RESID 90 (V): H 8.232 8.232 7.676 0.556 RESID 91 (N): N 119.214 119.214 120.407 -1.193 RESID 91 (N): HA 4.659 4.659 4.715 -0.056 RESID 91 (N): C 175.172 175.172 175.453 -0.281 RESID 91 (N): CA 53.028 53.028 53.477 -0.449 RESID 91 (N): CB 38.169 38.169 38.510 -0.341 RESID 91 (N): H 8.453 8.453 8.534 -0.081 RESID 92 (R): N 120.709 120.709 115.607 5.102 RESID 92 (R): HA 4.254 4.254 4.114 0.140 RESID 92 (R): C 176.991 176.991 176.233 0.758 RESID 92 (R): CA 56.500 56.500 56.613 -0.113 RESID 92 (R): CB 30.607 30.607 28.133 2.474 RESID 92 (R): H 7.925 7.925 8.282 -0.357 RESID 93 (G): N 110.299 110.299 106.627 3.672 RESID 93 (G): C 174.245 174.245 174.580 -0.335 RESID 93 (G): CA 45.416 45.416 44.849 0.567 RESID 93 (G): H 8.593 8.593 8.200 0.393 RESID 94 (K): N 120.781 120.781 115.720 5.061 RESID 94 (K): HA 4.294 4.294 3.975 0.319 RESID 94 (K): C 176.524 176.524 175.312 1.212 RESID 94 (K): CA 56.107 56.107 57.795 -1.688 RESID 94 (K): CB 33.140 33.140 31.887 1.253 RESID 94 (K): H 8.126 8.126 8.182 -0.056 RESID 95 (A): N 125.012 125.012 118.094 6.918 RESID 95 (A): HA 4.299 4.299 4.669 -0.370 RESID 95 (A): C 178.324 178.324 177.590 0.734 RESID 95 (A): CA 52.801 52.801 52.106 0.695 RESID 95 (A): CB 19.178 19.178 20.557 -1.379 RESID 95 (A): H 8.435 8.435 7.643 0.792 RESID 96 (G): N 108.312 108.312 107.483 0.829 RESID 96 (G): C 174.095 174.095 174.894 -0.799 RESID 96 (G): CA 45.282 45.282 46.088 -0.806 RESID 96 (G): H 8.414 8.414 8.205 0.209 RESID 97 (V): N 119.818 119.818 118.878 0.940 RESID 97 (V): HA 4.072 4.072 3.981 0.091 RESID 97 (V): C 176.155 176.155 176.632 -0.477 RESID 97 (V): CA 62.344 62.344 64.140 -1.796 RESID 97 (V): CB 32.757 32.757 31.784 0.973 RESID 97 (V): H 7.919 7.919 8.176 -0.257 RESID 98 (K): N 125.912 125.912 119.920 5.992 RESID 98 (K): HA 4.333 4.333 4.305 0.028 RESID 98 (K): C 176.426 176.426 176.948 -0.522 RESID 98 (K): CA 56.169 56.169 56.216 -0.047 RESID 98 (K): CB 33.048 33.048 32.601 0.447 RESID 98 (K): H 8.466 8.466 7.824 0.642 RESID 99 (R): N 123.544 123.544 120.860 2.684 RESID 99 (R): HA 4.369 4.369 4.642 -0.273 RESID 99 (R): C 176.230 176.230 176.071 0.159 RESID 99 (R): CA 55.994 55.994 55.286 0.708 RESID 99 (R): CB 31.164 31.164 31.396 -0.232 RESID 99 (R): H 8.468 8.468 8.462 0.006 RESID 100 (S): N 117.781 117.781 115.731 2.050 RESID 100 (S): HA 4.452 4.452 4.501 -0.049 RESID 100 (S): C 174.555 174.555 175.681 -1.126 RESID 100 (S): CA 58.036 58.036 57.111 0.925 RESID 100 (S): CB 64.139 64.139 64.106 0.033 RESID 100 (S): H 8.507 8.507 8.302 0.205 RESID 101 (A): N 126.090 126.090 128.416 -2.326 RESID 101 (A): HA 4.270 4.270 4.272 -0.002 RESID 101 (A): C 178.046 178.046 177.320 0.726 RESID 101 (A): CA 53.270 53.270 53.903 -0.632 RESID 101 (A): CB 19.032 19.032 18.607 0.425 RESID 101 (A): H 8.529 8.529 8.849 -0.320 RESID 102 (A): N 121.750 121.750 119.906 1.844 RESID 102 (A): HA 4.227 4.227 4.346 -0.119 RESID 102 (A): C 178.253 178.253 177.835 0.418 RESID 102 (A): CA 52.995 52.995 52.910 0.085 RESID 102 (A): CB 19.078 19.078 19.885 -0.807 RESID 102 (A): H 8.219 8.219 7.678 0.541 RESID 103 (E): N 118.819 118.819 117.295 1.524 RESID 103 (E): HA 4.202 4.202 4.434 -0.232 RESID 103 (E): C 176.515 176.515 176.070 0.445 RESID 103 (E): CA 56.669 56.669 55.379 1.290 RESID 103 (E): CB 30.162 30.162 30.593 -0.431 RESID 103 (E): H 8.100 8.100 7.766 0.334 RESID 104 (M): N 120.178 120.178 119.148 1.030 RESID 104 (M): HA 4.332 4.332 4.170 0.162 RESID 104 (M): C 175.861 175.861 176.773 -0.912 RESID 104 (M): CA 55.869 55.869 54.335 1.534 RESID 104 (M): CB 32.993 32.993 33.622 -0.629 RESID 104 (M): H 8.086 8.086 7.536 0.550 RESID 105 (Y): N 120.369 120.369 121.901 -1.532 RESID 105 (Y): HA 4.652 4.652 4.566 0.086 RESID 105 (Y): C 175.318 175.318 176.966 -1.648 RESID 105 (Y): CA 57.585 57.585 57.984 -0.399 RESID 105 (Y): CB 38.891 38.891 38.081 0.810 RESID 105 (Y): H 8.137 8.137 8.700 -0.563 N HA C CA CB H RESID 4 (N): 1.412 0.132 2.213 0.596 -0.099 0.187 RESID 5 (V): 2.684 -0.544 2.654 5.473 -2.879 0.803 RESID 6 (T): 1.023 0.062 0.725 -0.896 0.140 1.139 RESID 7 (N): 1.976 0.036 1.123 -1.022 0.461 0.037 RESID 8 (K): 0.416 0.003 3.486 1.791 -0.675 0.537 RESID 9 (T): 0.072 0.035 0.691 0.335 -0.352 0.388 RESID 10 (D): -4.070 -0.045 -1.648 -1.026 -2.015 0.213 RESID 11 (P): ----- -0.198 2.284 1.035 0.284 ----- RESID 12 (R): 4.001 -0.558 4.228 3.753 0.049 -0.036 RESID 13 (S): 5.255 -0.663 -0.462 2.251 -2.687 0.702 RESID 14 (M): 1.521 -0.217 2.810 0.492 -1.508 0.455 RESID 15 (N): 4.985 -0.201 -2.945 0.995 -0.188 -0.126 RESID 16 (S): -6.557 -0.269 -1.575 -0.975 -0.415 -0.526 RESID 17 (R): 1.705 0.353 -0.048 -0.536 -1.323 -0.281 RESID 18 (V): 0.091 -0.010 0.485 -0.128 0.434 0.355 RESID 19 (F): -2.888 0.167 -1.477 1.927 -0.950 -0.048 RESID 20 (I): -0.348 -0.263 -1.016 -0.721 -0.040 -0.233 RESID 21 (G): 1.861 ----- -0.542 1.062 ----- 0.067 RESID 22 (N): 0.587 0.141 -0.438 -0.694 0.336 -1.216 RESID 23 (L): 0.284 -0.369 -0.794 -1.959 0.999 -0.249 RESID 24 (N): 0.314 0.518 0.063 -4.007 -2.379 0.048 RESID 25 (T): 10.637 0.462 0.750 -0.263 -0.488 0.156 RESID 26 (L): 3.826 -0.190 1.100 1.024 -1.137 -0.509 RESID 27 (V): 0.237 -0.191 -0.698 0.898 2.404 -0.652 RESID 28 (V): 0.771 -0.172 -0.715 1.071 -0.785 0.709 RESID 29 (K): 1.790 0.094 1.393 -0.354 -0.017 0.823 RESID 30 (K): 0.982 -0.207 -0.540 1.373 0.442 0.245 RESID 31 (S): 1.771 -0.446 2.579 2.045 -1.151 0.405 RESID 32 (D): -0.650 -0.218 -0.195 0.673 0.083 -0.687 RESID 33 (V): -1.109 -0.314 1.610 0.925 -0.691 0.034 RESID 34 (E): 2.649 -0.464 2.197 3.307 0.115 0.611 RESID 35 (A): 0.421 -0.464 2.401 2.912 -2.459 0.153 RESID 36 (I): -0.820 -0.474 2.232 1.842 0.410 0.132 RESID 37 (F): -3.508 -0.470 2.342 4.019 -3.371 0.791 RESID 38 (S): 6.266 0.072 -0.214 2.066 -0.054 0.079 RESID 39 (K): 2.102 -0.271 0.471 0.791 -0.152 -1.018 RESID 40 (Y): -4.696 -0.306 0.454 1.480 -1.938 -0.581 RESID 41 (G): 1.160 ----- -1.569 -0.779 ----- 0.014 RESID 42 (K): -3.499 -0.395 0.279 2.539 0.295 -0.321 RESID 43 (I): 0.077 -0.311 0.901 -0.434 0.405 0.129 RESID 44 (V): 3.709 -0.202 1.272 0.855 -0.518 -0.142 RESID 45 (G): 0.893 ----- -0.315 -0.713 ----- -0.052 RESID 46 (C): 2.921 -0.366 -0.454 0.644 -2.750 0.181 RESID 47 (S): 3.378 0.045 0.041 -1.147 -0.561 -0.542 RESID 48 (V): 0.949 -0.015 0.198 1.306 -1.177 0.445 RESID 49 (H): 4.909 -0.318 0.177 0.414 -0.616 -0.224 RESID 50 (K): 1.405 0.453 -1.883 -0.359 -1.759 -0.441 RESID 51 (G): 2.141 ----- 1.276 -1.015 ----- 0.575 RESID 52 (F): -2.387 -0.311 -1.360 0.810 -0.373 -0.077 RESID 53 (A): 0.467 -0.098 -1.507 -0.755 2.273 0.092 RESID 54 (F): -4.217 0.007 1.518 -0.255 -0.268 -0.214 RESID 55 (V): -3.445 -0.178 -1.015 0.593 -0.126 -0.393 RESID 56 (Q): 1.231 -0.129 -0.635 0.282 2.176 0.367 RESID 57 (Y): 2.048 0.163 -1.412 0.951 0.069 0.007 RESID 58 (V): -0.259 0.207 0.967 -0.371 0.937 0.829 RESID 59 (N): -0.625 0.358 -0.797 0.061 1.944 -0.306 RESID 60 (E): 3.046 0.080 0.035 -0.864 0.378 -0.155 RESID 61 (R): -1.539 -0.019 0.736 0.834 0.068 0.747 RESID 62 (N): 0.198 0.016 -1.932 0.224 0.734 -1.142 RESID 63 (A): -3.607 -0.671 -0.637 -0.137 -0.209 -0.607 RESID 64 (R): -2.350 -0.228 1.254 2.827 -0.064 0.447 RESID 65 (A): 1.945 0.075 1.203 0.221 -0.329 0.311 RESID 66 (A): 4.805 -1.616 -0.065 0.215 -0.009 0.071 RESID 67 (V): -1.420 -0.462 1.227 0.418 0.289 -0.788 RESID 68 (A): -1.452 -0.287 2.868 1.567 -1.182 0.137 RESID 69 (G): -2.542 ----- 0.242 0.739 ----- 0.827 RESID 70 (E): -3.065 0.181 1.224 -0.653 -0.348 -0.146 RESID 71 (D): -2.253 -0.038 0.915 1.419 0.387 0.476 RESID 72 (G): -0.302 ----- 0.144 0.569 ----- -0.147 RESID 73 (R): 3.499 -0.350 0.285 1.703 -0.565 0.228 RESID 74 (M): 3.074 -0.299 0.598 -0.165 -1.475 0.295 RESID 75 (I): 2.002 -0.110 -0.227 -1.022 -0.809 -0.374 RESID 76 (A): 4.662 0.003 -0.560 -1.181 0.138 0.582 RESID 77 (G): -0.201 ----- 0.033 0.812 ----- 0.124 RESID 78 (Q): 0.279 0.002 -0.225 0.014 -0.912 -0.174 RESID 79 (V): 1.671 -0.945 0.698 1.355 -0.962 0.127 RESID 80 (L): 5.995 -0.650 1.253 3.921 -0.381 0.810 RESID 81 (D): 1.753 0.060 -0.739 0.053 1.026 -0.561 RESID 82 (I): -3.538 0.464 -0.729 -0.943 1.210 0.451 RESID 83 (N): -5.976 -0.113 0.881 0.988 0.797 -0.071 RESID 84 (L): 1.120 0.343 2.508 0.161 -1.319 0.570 RESID 85 (A): 0.750 -0.307 1.313 2.108 -1.155 1.036 RESID 86 (A): -1.771 -0.007 -0.457 -0.227 0.115 0.486 RESID 87 (E): -0.631 0.106 -2.314 -0.182 -0.121 0.224 RESID 88 (P): ----- -0.144 0.581 -0.465 -0.455 ----- RESID 89 (K): -0.376 -0.210 1.870 0.060 0.375 -0.633 RESID 90 (V): -0.617 -0.369 -0.186 2.131 -0.937 0.556 RESID 91 (N): -1.193 -0.056 -0.281 -0.449 -0.341 -0.081 RESID 92 (R): 5.102 0.140 0.758 -0.113 2.474 -0.357 RESID 93 (G): 3.672 ----- -0.335 0.567 ----- 0.393 RESID 94 (K): 5.061 0.319 1.212 -1.688 1.253 -0.056 RESID 95 (A): 6.918 -0.370 0.734 0.695 -1.379 0.792 RESID 96 (G): 0.829 ----- -0.799 -0.806 ----- 0.209 RESID 97 (V): 0.940 0.091 -0.477 -1.796 0.973 -0.257 RESID 98 (K): 5.992 0.028 -0.522 -0.047 0.447 0.642 RESID 99 (R): 2.684 -0.273 0.159 0.708 -0.232 0.006 RESID 100 (S): 2.050 -0.049 -1.126 0.925 0.033 0.205 RESID 101 (A): -2.326 -0.002 0.726 -0.632 0.425 -0.320 RESID 102 (A): 1.844 -0.119 0.418 0.085 -0.807 0.541 RESID 103 (E): 1.524 -0.232 0.445 1.290 -0.431 0.334 RESID 104 (M): 1.030 0.162 -0.912 1.534 -0.629 0.550 RESID 105 (Y): -1.532 0.086 -1.648 -0.399 0.810 -0.563 DATA CS_STAT_INFO N RMS: 3.014 ppm Count: 100 Average Difference: -0.816 +/- 2.916 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 112 Average Difference: 0.074 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.348 ppm Count: 103 Average Difference: -0.287 +/- 1.323 ppm DATA CS_STAT_INFO CA RMS: 1.474 ppm Count: 103 Average Difference: -0.506 +/- 1.391 ppm DATA CS_STAT_INFO CB RMS: 1.131 ppm Count: 94 Average Difference: 0.260 +/- 1.106 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 100 Average Difference: -0.086 +/- 0.481 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.564 4.564 4.428 0.136 RESID 3 (S): C 173.407 173.407 175.048 -1.641 RESID 3 (S): CA 58.309 58.309 56.910 1.399 RESID 3 (S): CB 63.980 63.980 63.714 0.266 RESID 4 (N): N 120.204 120.204 118.387 1.817 RESID 4 (N): HA 5.217 5.217 5.141 0.076 RESID 4 (N): C 176.242 176.242 174.472 1.770 RESID 4 (N): CA 53.035 53.035 52.930 0.105 RESID 4 (N): CB 38.715 38.715 39.113 -0.398 RESID 4 (N): H 8.783 8.783 8.600 0.183 RESID 5 (V): N 122.598 122.598 120.285 2.313 RESID 5 (V): HA 3.770 3.770 4.243 -0.473 RESID 5 (V): C 177.222 177.222 175.421 1.801 RESID 5 (V): CA 65.806 65.806 61.901 3.905 RESID 5 (V): CB 30.855 30.855 32.845 -1.990 RESID 5 (V): H 8.326 8.326 7.598 0.728 RESID 6 (T): N 118.450 118.450 116.334 2.116 RESID 6 (T): HA 4.682 4.682 4.543 0.139 RESID 6 (T): C 174.349 174.349 173.151 1.198 RESID 6 (T): CA 60.542 60.542 61.283 -0.741 RESID 6 (T): CB 69.771 69.771 69.409 0.362 RESID 6 (T): H 9.391 9.391 8.491 0.900 RESID 7 (N): N 120.847 120.847 117.712 3.135 RESID 7 (N): HA 4.555 4.555 4.504 0.051 RESID 7 (N): C 176.863 176.863 175.914 0.949 RESID 7 (N): CA 51.909 51.909 51.883 0.026 RESID 7 (N): CB 38.059 38.059 38.106 -0.047 RESID 7 (N): H 7.970 7.970 7.834 0.136 RESID 8 (K): N 121.736 121.736 121.853 -0.117 RESID 8 (K): HA 4.254 4.254 4.230 0.024 RESID 8 (K): C 180.141 180.141 177.264 2.877 RESID 8 (K): CA 58.221 58.221 56.670 1.551 RESID 8 (K): CB 32.290 32.290 32.872 -0.582 RESID 8 (K): H 8.577 8.577 8.252 0.325 RESID 9 (T): N 110.800 110.800 109.286 1.514 RESID 9 (T): HA 4.467 4.467 4.418 0.049 RESID 9 (T): C 174.484 174.484 173.948 0.536 RESID 9 (T): CA 61.242 61.242 61.019 0.223 RESID 9 (T): CB 69.009 69.009 69.614 -0.605 RESID 9 (T): H 8.695 8.695 8.491 0.204 RESID 10 (D): N 120.937 120.937 124.301 -3.364 RESID 10 (D): HA 4.823 4.823 4.855 -0.032 RESID 10 (D): C 173.945 173.945 176.235 -2.290 RESID 10 (D): CA 52.486 52.486 53.316 -0.830 RESID 10 (D): CB 39.550 39.550 41.824 -2.274 RESID 10 (D): H 7.908 7.908 7.835 0.073 RESID 11 (P): HA 4.150 4.150 4.371 -0.221 RESID 11 (P): C 178.420 178.420 176.099 2.321 RESID 11 (P): CA 66.213 66.213 65.043 1.170 RESID 11 (P): CB 32.155 32.155 31.911 0.244 RESID 12 (R): N 116.349 116.349 113.586 2.763 RESID 12 (R): HA 4.095 4.095 4.681 -0.586 RESID 12 (R): C 180.445 180.445 176.034 4.411 RESID 12 (R): CA 59.571 59.571 55.770 3.801 RESID 12 (R): CB 29.235 29.235 29.449 -0.214 RESID 12 (R): H 7.944 7.944 7.838 0.106 RESID 13 (S): N 119.401 119.401 114.669 4.732 RESID 13 (S): HA 4.053 4.053 4.758 -0.705 RESID 13 (S): C 175.325 175.325 175.793 -0.468 RESID 13 (S): CA 61.500 61.500 59.444 2.056 RESID 13 (S): CB 61.798 61.798 64.350 -2.552 RESID 13 (S): H 8.152 8.152 7.586 0.566 RESID 14 (M): N 120.254 120.254 118.320 1.934 RESID 14 (M): HA 4.090 4.090 4.381 -0.291 RESID 14 (M): C 178.575 178.575 175.404 3.171 RESID 14 (M): CA 58.317 58.317 56.416 1.901 RESID 14 (M): CB 31.466 31.466 32.796 -1.330 RESID 14 (M): H 8.241 8.241 7.856 0.385 RESID 15 (N): N 115.299 115.299 109.874 5.425 RESID 15 (N): HA 4.626 4.626 4.827 -0.201 RESID 15 (N): C 172.554 172.554 176.064 -3.510 RESID 15 (N): CA 54.060 54.060 53.059 1.001 RESID 15 (N): CB 38.796 38.796 39.220 -0.424 RESID 15 (N): H 7.962 7.962 8.157 -0.195 RESID 16 (S): N 106.079 106.079 113.472 -7.393 RESID 16 (S): HA 4.500 4.500 4.740 -0.240 RESID 16 (S): C 172.120 172.120 173.844 -1.724 RESID 16 (S): CA 56.814 56.814 58.180 -1.366 RESID 16 (S): CB 63.439 63.439 63.782 -0.343 RESID 16 (S): H 7.249 7.249 7.811 -0.562 RESID 17 (R): N 123.335 123.335 122.076 1.259 RESID 17 (R): HA 5.585 5.585 5.215 0.370 RESID 17 (R): C 174.490 174.490 174.541 -0.051 RESID 17 (R): CA 54.364 54.364 55.004 -0.640 RESID 17 (R): CB 32.858 32.858 34.043 -1.185 RESID 17 (R): H 7.400 7.400 7.644 -0.244 RESID 18 (V): N 122.241 122.241 121.714 0.527 RESID 18 (V): HA 4.717 4.717 4.668 0.049 RESID 18 (V): C 174.862 174.862 174.255 0.607 RESID 18 (V): CA 60.723 60.723 61.071 -0.348 RESID 18 (V): CB 34.281 34.281 34.407 -0.127 RESID 18 (V): H 9.264 9.264 8.880 0.384 RESID 19 (F): N 125.933 125.933 129.173 -3.240 RESID 19 (F): HA 4.466 4.466 4.272 0.194 RESID 19 (F): C 171.966 171.966 173.296 -1.330 RESID 19 (F): CA 57.123 57.123 55.117 2.006 RESID 19 (F): CB 40.945 40.945 41.720 -0.775 RESID 19 (F): H 9.162 9.162 9.249 -0.087 RESID 20 (I): N 126.425 126.425 127.497 -1.072 RESID 20 (I): HA 3.869 3.869 4.108 -0.239 RESID 20 (I): C 173.048 173.048 174.279 -1.231 RESID 20 (I): CA 59.330 59.330 59.980 -0.650 RESID 20 (I): CB 39.035 39.035 38.459 0.576 RESID 20 (I): H 7.723 7.723 8.127 -0.404 RESID 21 (G): N 113.255 113.255 111.100 2.155 RESID 21 (G): C 173.768 173.768 174.360 -0.592 RESID 21 (G): CA 43.930 43.930 43.036 0.894 RESID 21 (G): H 8.498 8.498 8.243 0.255 RESID 22 (N): N 116.172 116.172 115.482 0.690 RESID 22 (N): HA 4.429 4.429 4.274 0.155 RESID 22 (N): C 174.204 174.204 174.654 -0.450 RESID 22 (N): CA 53.518 53.518 54.228 -0.710 RESID 22 (N): CB 38.775 38.775 38.444 0.331 RESID 22 (N): H 7.227 7.227 8.443 -1.216 RESID 23 (L): N 119.429 119.429 119.031 0.398 RESID 23 (L): HA 3.943 3.943 4.321 -0.378 RESID 23 (L): C 176.550 176.550 177.011 -0.461 RESID 23 (L): CA 52.577 52.577 54.656 -2.079 RESID 23 (L): CB 44.368 44.368 43.401 0.967 RESID 23 (L): H 7.110 7.110 7.315 -0.205 RESID 24 (N): N 122.292 122.292 122.014 0.278 RESID 24 (N): HA 5.072 5.072 4.544 0.528 RESID 24 (N): C 175.830 175.830 175.786 0.044 RESID 24 (N): CA 51.501 51.501 55.256 -3.755 RESID 24 (N): CB 35.591 35.591 38.697 -3.107 RESID 24 (N): H 8.975 8.975 8.915 0.060 RESID 25 (T): N 118.371 118.371 107.348 11.023 RESID 25 (T): HA 4.411 4.411 4.021 0.390 RESID 25 (T): C 175.285 175.285 174.609 0.676 RESID 25 (T): CA 63.453 63.453 63.792 -0.339 RESID 25 (T): CB 67.150 67.150 67.477 -0.327 RESID 25 (T): H 8.466 8.466 8.159 0.307 RESID 26 (L): N 121.017 121.017 118.564 2.453 RESID 26 (L): HA 4.207 4.207 4.487 -0.280 RESID 26 (L): C 178.243 178.243 177.184 1.059 RESID 26 (L): CA 56.739 56.739 56.362 0.377 RESID 26 (L): CB 41.132 41.132 42.805 -1.673 RESID 26 (L): H 7.583 7.583 7.969 -0.386 RESID 27 (V): N 115.968 115.968 115.484 0.484 RESID 27 (V): HA 4.025 4.025 4.199 -0.174 RESID 27 (V): C 175.199 175.199 176.148 -0.949 RESID 27 (V): CA 63.209 63.209 62.898 0.311 RESID 27 (V): CB 35.182 35.182 33.560 1.622 RESID 27 (V): H 6.846 6.846 8.592 -1.746 RESID 28 (V): N 121.753 121.753 120.444 1.309 RESID 28 (V): HA 3.867 3.867 3.964 -0.097 RESID 28 (V): C 174.351 174.351 174.532 -0.181 RESID 28 (V): CA 63.180 63.180 61.914 1.266 RESID 28 (V): CB 32.045 32.045 33.173 -1.128 RESID 28 (V): H 8.389 8.389 7.620 0.769 RESID 29 (K): N 124.108 124.108 121.760 2.348 RESID 29 (K): HA 4.628 4.628 4.528 0.100 RESID 29 (K): C 177.958 177.958 176.620 1.338 RESID 29 (K): CA 53.660 53.660 53.951 -0.291 RESID 29 (K): CB 34.456 34.456 34.354 0.102 RESID 29 (K): H 8.929 8.929 8.034 0.895 RESID 30 (K): N 123.352 123.352 122.389 0.963 RESID 30 (K): HA 3.663 3.663 3.873 -0.210 RESID 30 (K): C 177.638 177.638 178.222 -0.584 RESID 30 (K): CA 61.400 61.400 60.093 1.307 RESID 30 (K): CB 32.656 32.656 32.234 0.422 RESID 30 (K): H 8.994 8.994 8.751 0.243 RESID 31 (S): N 111.491 111.491 109.826 1.665 RESID 31 (S): HA 4.175 4.175 4.601 -0.426 RESID 31 (S): C 177.616 177.616 175.080 2.536 RESID 31 (S): CA 61.402 61.402 59.482 1.920 RESID 31 (S): CB 61.541 61.541 62.644 -1.103 RESID 31 (S): H 8.686 8.686 8.312 0.374 RESID 32 (D): N 122.114 122.114 122.303 -0.189 RESID 32 (D): HA 4.524 4.524 4.747 -0.223 RESID 32 (D): C 178.193 178.193 178.271 -0.078 RESID 32 (D): CA 57.195 57.195 56.535 0.660 RESID 32 (D): CB 41.813 41.813 41.599 0.214 RESID 32 (D): H 7.147 7.147 7.773 -0.626 RESID 33 (V): N 120.064 120.064 120.869 -0.805 RESID 33 (V): HA 3.468 3.468 3.860 -0.392 RESID 33 (V): C 178.623 178.623 177.008 1.615 RESID 33 (V): CA 67.337 67.337 66.237 1.100 RESID 33 (V): CB 31.296 31.296 31.958 -0.662 RESID 33 (V): H 7.939 7.939 7.883 0.056 RESID 34 (E): N 118.713 118.713 116.197 2.516 RESID 34 (E): HA 3.759 3.759 4.195 -0.436 RESID 34 (E): C 178.700 178.700 176.046 2.654 RESID 34 (E): CA 60.503 60.503 57.213 3.290 RESID 34 (E): CB 29.330 29.330 29.218 0.112 RESID 34 (E): H 8.641 8.641 8.196 0.445 RESID 35 (A): N 121.519 121.519 120.151 1.368 RESID 35 (A): HA 4.150 4.150 4.599 -0.449 RESID 35 (A): C 180.482 180.482 177.903 2.579 RESID 35 (A): CA 55.542 55.542 52.887 2.655 RESID 35 (A): CB 18.057 18.057 20.381 -2.324 RESID 35 (A): H 7.818 7.818 7.661 0.157 RESID 36 (I): N 117.410 117.410 117.589 -0.179 RESID 36 (I): HA 3.668 3.668 4.160 -0.492 RESID 36 (I): C 178.664 178.664 176.379 2.285 RESID 36 (I): CA 64.790 64.790 62.948 1.842 RESID 36 (I): CB 39.785 39.785 39.238 0.547 RESID 36 (I): H 7.778 7.778 7.688 0.090 RESID 37 (F): N 113.502 113.502 116.826 -3.324 RESID 37 (F): HA 4.363 4.363 4.895 -0.532 RESID 37 (F): C 179.622 179.622 177.546 2.076 RESID 37 (F): CA 62.703 62.703 58.691 4.012 RESID 37 (F): CB 37.184 37.184 40.668 -3.484 RESID 37 (F): H 8.587 8.587 7.830 0.757 RESID 38 (S): N 122.010 122.010 115.403 6.607 RESID 38 (S): HA 4.819 4.819 4.716 0.103 RESID 38 (S): C 175.438 175.438 175.414 0.024 RESID 38 (S): CA 61.462 61.462 59.768 1.694 RESID 38 (S): CB 62.737 62.737 62.909 -0.172 RESID 38 (S): H 8.827 8.827 8.668 0.159 RESID 39 (K): N 119.345 119.345 117.518 1.827 RESID 39 (K): HA 3.967 3.967 4.214 -0.247 RESID 39 (K): C 177.063 177.063 176.270 0.793 RESID 39 (K): CA 58.259 58.259 57.384 0.875 RESID 39 (K): CB 31.562 31.562 31.738 -0.176 RESID 39 (K): H 7.057 7.057 8.147 -1.090 RESID 40 (Y): N 114.420 114.420 118.969 -4.549 RESID 40 (Y): HA 4.281 4.281 4.585 -0.304 RESID 40 (Y): C 174.841 174.841 174.467 0.374 RESID 40 (Y): CA 58.856 58.856 58.072 0.784 RESID 40 (Y): CB 38.361 38.361 40.590 -2.229 RESID 40 (Y): H 6.956 6.956 7.721 -0.765 RESID 41 (G): N 106.506 106.506 105.190 1.316 RESID 41 (G): C 170.572 170.572 172.062 -1.490 RESID 41 (G): CA 44.571 44.571 45.357 -0.786 RESID 41 (G): H 7.430 7.430 7.435 -0.005 RESID 42 (K): N 117.771 117.771 121.183 -3.412 RESID 42 (K): HA 4.201 4.201 4.579 -0.378 RESID 42 (K): C 176.535 176.535 176.242 0.293 RESID 42 (K): CA 57.132 57.132 54.655 2.477 RESID 42 (K): CB 32.956 32.956 32.678 0.278 RESID 42 (K): H 8.037 8.037 8.332 -0.295 RESID 43 (I): N 127.134 127.134 126.944 0.190 RESID 43 (I): HA 4.026 4.026 4.394 -0.368 RESID 43 (I): C 176.992 176.992 176.000 0.992 RESID 43 (I): CA 61.396 61.396 61.824 -0.428 RESID 43 (I): CB 38.867 38.867 38.784 0.083 RESID 43 (I): H 8.720 8.720 8.537 0.183 RESID 44 (V): N 121.988 121.988 119.725 2.263 RESID 44 (V): HA 4.368 4.368 4.557 -0.189 RESID 44 (V): C 176.854 176.854 175.358 1.496 RESID 44 (V): CA 61.885 61.885 60.644 1.241 RESID 44 (V): CB 32.472 32.472 33.091 -0.619 RESID 44 (V): H 8.707 8.707 8.960 -0.253 RESID 45 (G): N 109.497 109.497 108.042 1.455 RESID 45 (G): C 171.265 171.265 171.749 -0.484 RESID 45 (G): CA 45.017 45.017 45.698 -0.681 RESID 45 (G): H 7.541 7.541 7.521 0.020 RESID 46 (C): N 124.565 124.565 122.269 2.296 RESID 46 (C): HA 5.011 5.011 5.210 -0.199 RESID 46 (C): C 172.072 172.072 172.242 -0.170 RESID 46 (C): CA 57.984 57.984 57.498 0.486 RESID 46 (C): CB 28.329 28.329 30.518 -2.189 RESID 46 (C): H 8.983 8.983 9.052 -0.069 RESID 47 (S): N 122.911 122.911 119.178 3.733 RESID 47 (S): HA 4.906 4.906 4.883 0.023 RESID 47 (S): C 171.848 171.848 171.762 0.086 RESID 47 (S): CA 56.487 56.487 57.346 -0.859 RESID 47 (S): CB 65.679 65.679 65.804 -0.125 RESID 47 (S): H 8.568 8.568 8.898 -0.330 RESID 48 (V): N 121.488 121.488 121.846 -0.358 RESID 48 (V): HA 4.142 4.142 4.180 -0.038 RESID 48 (V): C 173.990 173.990 173.600 0.390 RESID 48 (V): CA 62.247 62.247 60.949 1.298 RESID 48 (V): CB 33.867 33.867 35.177 -1.310 RESID 48 (V): H 8.588 8.588 8.121 0.467 RESID 49 (H): N 130.227 130.227 124.815 5.412 RESID 49 (H): HA 4.409 4.409 4.768 -0.359 RESID 49 (H): C 173.949 173.949 173.677 0.272 RESID 49 (H): CA 54.666 54.666 54.199 0.467 RESID 49 (H): CB 31.118 31.118 31.840 -0.723 RESID 49 (H): H 8.380 8.380 8.572 -0.192 RESID 50 (K): N 121.171 121.171 119.362 1.809 RESID 50 (K): HA 4.434 4.434 3.906 0.528 RESID 50 (K): C 175.527 175.527 177.286 -1.759 RESID 50 (K): CA 55.918 55.918 56.889 -0.971 RESID 50 (K): CB 30.421 30.421 32.674 -2.253 RESID 50 (K): H 7.717 7.717 8.161 -0.444 RESID 51 (G): N 113.993 113.993 110.797 3.196 RESID 51 (G): C 174.252 174.252 173.092 1.160 RESID 51 (G): CA 45.407 45.407 46.446 -1.039 RESID 51 (G): H 9.404 9.404 8.805 0.599 RESID 52 (F): N 112.326 112.326 114.567 -2.241 RESID 52 (F): HA 5.292 5.292 5.611 -0.319 RESID 52 (F): C 171.605 171.605 172.996 -1.391 RESID 52 (F): CA 55.254 55.254 54.391 0.863 RESID 52 (F): CB 41.041 41.041 41.481 -0.440 RESID 52 (F): H 7.006 7.006 7.049 -0.043 RESID 53 (A): N 119.722 119.722 119.346 0.376 RESID 53 (A): HA 4.808 4.808 4.832 -0.024 RESID 53 (A): C 173.029 173.029 174.515 -1.486 RESID 53 (A): CA 50.296 50.296 51.046 -0.750 RESID 53 (A): CB 24.799 24.799 22.491 2.308 RESID 53 (A): H 8.677 8.677 8.487 0.190 RESID 54 (F): N 112.104 112.104 116.258 -4.154 RESID 54 (F): HA 5.580 5.580 5.670 -0.090 RESID 54 (F): C 175.794 175.794 174.227 1.567 RESID 54 (F): CA 56.714 56.714 56.983 -0.269 RESID 54 (F): CB 44.286 44.286 44.535 -0.249 RESID 54 (F): H 8.797 8.797 9.027 -0.230 RESID 55 (V): N 118.542 118.542 120.818 -2.276 RESID 55 (V): HA 4.213 4.213 4.437 -0.224 RESID 55 (V): C 172.806 172.806 173.748 -0.942 RESID 55 (V): CA 61.928 61.928 61.157 0.771 RESID 55 (V): CB 34.920 34.920 35.765 -0.845 RESID 55 (V): H 8.295 8.295 8.678 -0.383 RESID 56 (Q): N 128.473 128.473 125.027 3.446 RESID 56 (Q): HA 4.570 4.570 4.765 -0.195 RESID 56 (Q): C 173.893 173.893 174.334 -0.441 RESID 56 (Q): CA 54.264 54.264 53.874 0.390 RESID 56 (Q): CB 32.070 32.070 30.663 1.407 RESID 56 (Q): H 9.263 9.263 8.919 0.344 RESID 57 (Y): N 127.679 127.679 125.366 2.313 RESID 57 (Y): HA 5.287 5.287 5.258 0.029 RESID 57 (Y): C 175.609 175.609 176.988 -1.379 RESID 57 (Y): CA 58.668 58.668 56.970 1.698 RESID 57 (Y): CB 40.034 40.034 40.212 -0.179 RESID 57 (Y): H 8.928 8.928 8.889 0.039 RESID 58 (V): N 116.710 116.710 118.021 -1.311 RESID 58 (V): HA 4.115 4.115 3.833 0.282 RESID 58 (V): C 175.859 175.859 174.866 0.993 RESID 58 (V): CA 64.058 64.058 64.647 -0.590 RESID 58 (V): CB 33.013 33.013 32.177 0.836 RESID 58 (V): H 9.479 9.479 8.588 0.891 RESID 59 (N): N 112.455 112.455 113.066 -0.611 RESID 59 (N): HA 5.159 5.159 4.836 0.323 RESID 59 (N): C 174.482 174.482 175.047 -0.565 RESID 59 (N): CA 51.942 51.942 51.974 -0.032 RESID 59 (N): CB 42.192 42.192 40.387 1.805 RESID 59 (N): H 7.218 7.218 7.541 -0.323 RESID 60 (E): N 124.337 124.337 121.354 2.983 RESID 60 (E): HA 4.319 4.319 4.252 0.067 RESID 60 (E): C 178.201 178.201 178.176 0.025 RESID 60 (E): CA 58.740 58.740 59.684 -0.944 RESID 60 (E): CB 30.357 30.357 29.968 0.389 RESID 60 (E): H 8.808 8.808 8.995 -0.187 RESID 61 (R): N 118.265 118.265 119.780 -1.515 RESID 61 (R): HA 3.997 3.997 4.033 -0.036 RESID 61 (R): C 179.340 179.340 178.650 0.690 RESID 61 (R): CA 59.479 59.479 58.671 0.808 RESID 61 (R): CB 29.354 29.354 29.299 0.055 RESID 61 (R): H 8.630 8.630 7.911 0.719 RESID 62 (N): N 118.081 118.081 117.839 0.242 RESID 62 (N): HA 4.280 4.280 4.284 -0.004 RESID 62 (N): C 174.851 174.851 176.789 -1.938 RESID 62 (N): CA 56.452 56.452 56.258 0.194 RESID 62 (N): CB 39.018 39.018 38.323 0.695 RESID 62 (N): H 7.785 7.785 8.923 -1.138 RESID 63 (A): N 119.543 119.543 123.282 -3.739 RESID 63 (A): HA 3.756 3.756 4.451 -0.695 RESID 63 (A): C 178.861 178.861 179.524 -0.663 RESID 63 (A): CA 54.961 54.961 55.146 -0.185 RESID 63 (A): CB 18.540 18.540 18.772 -0.232 RESID 63 (A): H 6.779 6.779 7.415 -0.636 RESID 64 (R): N 114.965 114.965 117.355 -2.390 RESID 64 (R): HA 3.842 3.842 4.087 -0.245 RESID 64 (R): C 179.775 179.775 178.601 1.174 RESID 64 (R): CA 60.190 60.190 57.579 2.611 RESID 64 (R): CB 29.313 29.313 29.459 -0.146 RESID 64 (R): H 8.755 8.755 8.444 0.311 RESID 65 (A): N 123.704 123.704 121.827 1.877 RESID 65 (A): HA 4.130 4.130 4.230 -0.100 RESID 65 (A): C 179.560 179.560 178.669 0.891 RESID 65 (A): CA 54.979 54.979 54.919 0.060 RESID 65 (A): CB 17.892 17.892 18.334 -0.442 RESID 65 (A): H 7.823 7.823 7.564 0.259 RESID 66 (A): N 123.797 123.797 119.040 4.757 RESID 66 (A): HA 2.076 2.076 3.431 -1.355 RESID 66 (A): C 179.259 179.259 179.343 -0.084 RESID 66 (A): CA 54.288 54.288 53.999 0.289 RESID 66 (A): CB 19.275 19.275 19.098 0.177 RESID 66 (A): H 7.545 7.545 7.517 0.028 RESID 67 (V): N 116.549 116.549 118.023 -1.474 RESID 67 (V): HA 3.354 3.354 3.807 -0.453 RESID 67 (V): C 177.744 177.744 176.468 1.276 RESID 67 (V): CA 66.533 66.533 65.957 0.577 RESID 67 (V): CB 31.969 31.969 31.688 0.281 RESID 67 (V): H 7.619 7.619 8.512 -0.893 RESID 68 (A): N 118.193 118.193 119.365 -1.172 RESID 68 (A): HA 4.127 4.127 4.473 -0.346 RESID 68 (A): C 180.748 180.748 177.979 2.769 RESID 68 (A): CA 54.361 54.361 52.829 1.532 RESID 68 (A): CB 18.128 18.128 19.332 -1.204 RESID 68 (A): H 7.550 7.550 7.481 0.069 RESID 69 (G): N 103.773 103.773 107.131 -3.358 RESID 69 (G): C 175.626 175.626 175.504 0.122 RESID 69 (G): CA 46.126 46.126 45.630 0.496 RESID 69 (G): H 8.140 8.140 7.495 0.645 RESID 70 (E): N 114.547 114.547 118.251 -3.704 RESID 70 (E): HA 4.636 4.636 4.259 0.377 RESID 70 (E): C 176.391 176.391 175.536 0.855 RESID 70 (E): CA 55.159 55.159 55.548 -0.389 RESID 70 (E): CB 31.265 31.265 30.357 0.908 RESID 70 (E): H 7.654 7.654 7.701 -0.047 RESID 71 (D): N 118.202 118.202 120.029 -1.827 RESID 71 (D): HA 4.287 4.287 4.287 0.000 RESID 71 (D): C 178.698 178.698 177.725 0.973 RESID 71 (D): CA 57.531 57.531 56.024 1.507 RESID 71 (D): CB 41.371 41.371 40.930 0.441 RESID 71 (D): H 8.020 8.020 7.490 0.530 RESID 72 (G): N 114.301 114.301 114.588 -0.287 RESID 72 (G): C 173.791 173.791 173.617 0.174 RESID 72 (G): CA 45.759 45.759 45.178 0.581 RESID 72 (G): H 8.305 8.305 8.423 -0.118 RESID 73 (R): N 121.994 121.994 118.467 3.527 RESID 73 (R): HA 4.195 4.195 4.536 -0.341 RESID 73 (R): C 175.187 175.187 174.889 0.298 RESID 73 (R): CA 56.502 56.502 54.767 1.735 RESID 73 (R): CB 31.252 31.252 31.813 -0.561 RESID 73 (R): H 7.980 7.980 7.747 0.233 RESID 74 (M): N 125.081 125.081 122.064 3.017 RESID 74 (M): HA 4.823 4.823 5.110 -0.287 RESID 74 (M): C 175.726 175.726 175.126 0.600 RESID 74 (M): CA 55.029 55.029 55.210 -0.181 RESID 74 (M): CB 33.092 33.092 34.550 -1.458 RESID 74 (M): H 8.712 8.712 8.411 0.301 RESID 75 (I): N 127.490 127.490 125.561 1.929 RESID 75 (I): HA 4.382 4.382 4.482 -0.100 RESID 75 (I): C 175.276 175.276 175.501 -0.225 RESID 75 (I): CA 59.804 59.804 60.855 -1.051 RESID 75 (I): CB 40.396 40.396 41.178 -0.782 RESID 75 (I): H 8.589 8.589 8.956 -0.367 RESID 76 (A): N 132.147 132.147 127.551 4.596 RESID 76 (A): HA 4.038 4.038 4.036 0.002 RESID 76 (A): C 177.205 177.205 177.771 -0.566 RESID 76 (A): CA 52.934 52.934 54.082 -1.148 RESID 76 (A): CB 17.148 17.148 17.010 0.138 RESID 76 (A): H 9.547 9.547 8.966 0.581 RESID 77 (G): N 101.695 101.695 101.910 -0.215 RESID 77 (G): C 174.205 174.205 174.157 0.048 RESID 77 (G): CA 45.763 45.763 44.957 0.806 RESID 77 (G): H 8.445 8.445 8.341 0.104 RESID 78 (Q): N 119.020 119.020 118.756 0.264 RESID 78 (Q): HA 4.729 4.729 4.714 0.015 RESID 78 (Q): C 174.046 174.046 174.273 -0.227 RESID 78 (Q): CA 54.195 54.195 54.169 0.026 RESID 78 (Q): CB 31.889 31.889 32.773 -0.883 RESID 78 (Q): H 7.720 7.720 7.833 -0.113 RESID 79 (V): N 123.374 123.374 121.703 1.671 RESID 79 (V): HA 4.012 4.012 4.933 -0.921 RESID 79 (V): C 176.347 176.347 175.644 0.703 RESID 79 (V): CA 62.655 62.655 61.271 1.384 RESID 79 (V): CB 32.084 32.084 33.044 -0.960 RESID 79 (V): H 8.532 8.532 8.397 0.135 RESID 80 (L): N 128.569 128.569 122.409 6.160 RESID 80 (L): HA 4.287 4.287 4.911 -0.624 RESID 80 (L): C 176.521 176.521 175.260 1.261 RESID 80 (L): CA 56.063 56.063 52.166 3.897 RESID 80 (L): CB 42.821 42.821 43.093 -0.272 RESID 80 (L): H 9.014 9.014 8.171 0.843 RESID 81 (D): N 124.359 124.359 122.717 1.642 RESID 81 (D): HA 5.225 5.225 5.110 0.115 RESID 81 (D): C 174.659 174.659 175.376 -0.717 RESID 81 (D): CA 52.955 52.955 52.928 0.027 RESID 81 (D): CB 42.672 42.672 41.516 1.156 RESID 81 (D): H 7.850 7.850 8.339 -0.489 RESID 82 (I): N 123.155 123.155 126.503 -3.348 RESID 82 (I): HA 5.402 5.402 4.918 0.484 RESID 82 (I): C 174.520 174.520 175.298 -0.778 RESID 82 (I): CA 59.232 59.232 60.246 -1.014 RESID 82 (I): CB 40.963 40.963 39.504 1.459 RESID 82 (I): H 9.086 9.086 8.468 0.618 RESID 83 (N): N 116.417 116.417 122.775 -6.358 RESID 83 (N): HA 4.847 4.847 4.994 -0.147 RESID 83 (N): C 174.565 174.565 173.750 0.815 RESID 83 (N): CA 53.048 53.048 52.084 0.964 RESID 83 (N): CB 43.110 43.110 42.324 0.786 RESID 83 (N): H 8.495 8.495 8.611 -0.116 RESID 84 (L): N 123.786 123.786 121.155 2.631 RESID 84 (L): HA 4.722 4.722 4.624 0.098 RESID 84 (L): C 180.968 180.968 178.595 2.373 RESID 84 (L): CA 56.300 56.300 56.499 -0.200 RESID 84 (L): CB 41.316 41.316 43.469 -2.153 RESID 84 (L): H 9.427 9.427 8.788 0.639 RESID 85 (A): N 127.571 127.571 125.315 2.256 RESID 85 (A): HA 4.048 4.048 4.409 -0.361 RESID 85 (A): C 177.931 177.931 176.741 1.190 RESID 85 (A): CA 56.296 56.296 54.022 2.274 RESID 85 (A): CB 17.953 17.953 19.044 -1.091 RESID 85 (A): H 9.295 9.295 8.637 0.658 RESID 86 (A): N 115.985 115.985 118.712 -2.727 RESID 86 (A): HA 4.411 4.411 4.414 -0.003 RESID 86 (A): C 176.152 176.152 176.721 -0.569 RESID 86 (A): CA 51.772 51.772 51.991 -0.219 RESID 86 (A): CB 19.325 19.325 19.112 0.213 RESID 86 (A): H 8.657 8.657 8.202 0.455 RESID 87 (E): N 118.975 118.975 119.715 -0.740 RESID 87 (E): HA 4.735 4.735 4.634 0.101 RESID 87 (E): C 171.676 171.676 174.071 -2.395 RESID 87 (E): CA 53.148 53.148 53.416 -0.268 RESID 87 (E): CB 29.916 29.916 30.006 -0.090 RESID 87 (E): H 7.913 7.913 7.916 -0.003 RESID 88 (P): HA 4.347 4.347 4.534 -0.187 RESID 88 (P): C 177.303 177.303 176.358 0.945 RESID 88 (P): CA 62.878 62.878 63.332 -0.454 RESID 88 (P): CB 31.902 31.902 32.450 -0.548 RESID 89 (K): N 121.335 121.335 122.703 -1.368 RESID 89 (K): HA 4.240 4.240 4.390 -0.150 RESID 89 (K): C 177.689 177.689 175.765 1.924 RESID 89 (K): CA 56.751 56.751 56.748 0.003 RESID 89 (K): CB 33.436 33.436 33.678 -0.242 RESID 89 (K): H 8.020 8.020 8.433 -0.413 RESID 90 (V): N 120.786 120.786 120.055 0.731 RESID 90 (V): HA 3.922 3.922 4.233 -0.311 RESID 90 (V): C 176.169 176.169 175.711 0.458 RESID 90 (V): CA 63.298 63.298 61.236 2.062 RESID 90 (V): CB 32.267 32.267 33.184 -0.917 RESID 90 (V): H 8.232 8.232 7.878 0.354 RESID 91 (N): N 119.214 119.214 120.984 -1.770 RESID 91 (N): HA 4.659 4.659 4.727 -0.068 RESID 91 (N): C 175.172 175.172 175.215 -0.043 RESID 91 (N): CA 53.028 53.028 53.355 -0.327 RESID 91 (N): CB 38.169 38.169 38.344 -0.175 RESID 91 (N): H 8.453 8.453 8.624 -0.171 RESID 92 (R): N 120.709 120.709 116.294 4.415 RESID 92 (R): HA 4.254 4.254 4.069 0.185 RESID 92 (R): C 176.991 176.991 176.507 0.484 RESID 92 (R): CA 56.500 56.500 57.010 -0.510 RESID 92 (R): CB 30.607 30.607 27.911 2.696 RESID 92 (R): H 7.925 7.925 8.338 -0.413 RESID 93 (G): N 110.299 110.299 106.807 3.492 RESID 93 (G): C 174.245 174.245 174.539 -0.294 RESID 93 (G): CA 45.416 45.416 44.975 0.441 RESID 93 (G): H 8.593 8.593 8.538 0.055 RESID 94 (K): N 120.781 120.781 115.352 5.429 RESID 94 (K): HA 4.294 4.294 3.924 0.370 RESID 94 (K): C 176.524 176.524 174.838 1.686 RESID 94 (K): CA 56.107 56.107 57.591 -1.484 RESID 94 (K): CB 33.140 33.140 31.587 1.553 RESID 94 (K): H 8.126 8.126 8.075 0.051 RESID 95 (A): N 125.012 125.012 118.350 6.662 RESID 95 (A): HA 4.299 4.299 4.837 -0.538 RESID 95 (A): C 178.324 178.324 177.834 0.490 RESID 95 (A): CA 52.801 52.801 51.337 1.464 RESID 95 (A): CB 19.178 19.178 20.846 -1.668 RESID 95 (A): H 8.435 8.435 7.341 1.094 RESID 96 (G): N 108.312 108.312 108.221 0.091 RESID 96 (G): C 174.095 174.095 174.708 -0.613 RESID 96 (G): CA 45.282 45.282 46.107 -0.825 RESID 96 (G): H 8.414 8.414 8.934 -0.520 RESID 97 (V): N 119.818 119.818 119.154 0.664 RESID 97 (V): HA 4.072 4.072 3.906 0.166 RESID 97 (V): C 176.155 176.155 176.768 -0.613 RESID 97 (V): CA 62.344 62.344 63.555 -1.211 RESID 97 (V): CB 32.757 32.757 31.758 0.999 RESID 97 (V): H 7.919 7.919 7.675 0.244 RESID 98 (K): N 125.912 125.912 120.231 5.681 RESID 98 (K): HA 4.333 4.333 4.314 0.019 RESID 98 (K): C 176.426 176.426 176.578 -0.152 RESID 98 (K): CA 56.169 56.169 55.883 0.286 RESID 98 (K): CB 33.048 33.048 32.888 0.160 RESID 98 (K): H 8.466 8.466 7.464 1.002 RESID 99 (R): N 123.544 123.544 120.215 3.329 RESID 99 (R): HA 4.369 4.369 4.624 -0.255 RESID 99 (R): C 176.230 176.230 175.837 0.393 RESID 99 (R): CA 55.994 55.994 54.811 1.183 RESID 99 (R): CB 31.164 31.164 32.520 -1.356 RESID 99 (R): H 8.468 8.468 8.521 -0.053 RESID 100 (S): N 117.781 117.781 115.978 1.803 RESID 100 (S): HA 4.452 4.452 4.448 0.004 RESID 100 (S): C 174.555 174.555 176.201 -1.646 RESID 100 (S): CA 58.036 58.036 57.465 0.571 RESID 100 (S): CB 64.139 64.139 64.063 0.076 RESID 100 (S): H 8.507 8.507 8.665 -0.158 RESID 101 (A): N 126.090 126.090 127.742 -1.652 RESID 101 (A): HA 4.270 4.270 4.270 0.000 RESID 101 (A): C 178.046 178.046 177.277 0.769 RESID 101 (A): CA 53.270 53.270 53.665 -0.395 RESID 101 (A): CB 19.032 19.032 18.522 0.510 RESID 101 (A): H 8.529 8.529 9.172 -0.643 RESID 102 (A): N 121.750 121.750 118.820 2.930 RESID 102 (A): HA 4.227 4.227 4.468 -0.241 RESID 102 (A): C 178.253 178.253 177.209 1.044 RESID 102 (A): CA 52.995 52.995 52.558 0.437 RESID 102 (A): CB 19.078 19.078 20.346 -1.268 RESID 102 (A): H 8.219 8.219 7.466 0.753 RESID 103 (E): N 118.819 118.819 117.236 1.583 RESID 103 (E): HA 4.202 4.202 4.456 -0.254 RESID 103 (E): C 176.515 176.515 176.986 -0.471 RESID 103 (E): CA 56.669 56.669 56.230 0.439 RESID 103 (E): CB 30.162 30.162 30.460 -0.298 RESID 103 (E): H 8.100 8.100 7.905 0.195 RESID 104 (M): N 120.178 120.178 118.467 1.711 RESID 104 (M): HA 4.332 4.332 4.207 0.125 RESID 104 (M): C 175.861 175.861 176.228 -0.367 RESID 104 (M): CA 55.869 55.869 57.439 -1.570 RESID 104 (M): CB 32.993 32.993 33.479 -0.486 RESID 104 (M): H 8.086 8.086 7.824 0.262 RESID 105 (Y): N 120.369 120.369 116.251 4.118 RESID 105 (Y): HA 4.652 4.652 4.583 0.069 RESID 105 (Y): C 175.318 175.318 176.317 -0.999 RESID 105 (Y): CA 57.585 57.585 57.494 0.091 RESID 105 (Y): CB 38.891 38.891 39.014 -0.123 RESID 105 (Y): H 8.137 8.137 7.979 0.158 N HA C CA CB H RESID 4 (N): 1.817 0.076 1.770 0.105 -0.398 0.183 RESID 5 (V): 2.313 -0.473 1.801 3.905 -1.990 0.728 RESID 6 (T): 2.116 0.139 1.198 -0.741 0.362 0.900 RESID 7 (N): 3.135 0.051 0.949 0.026 -0.047 0.136 RESID 8 (K): -0.117 0.024 2.877 1.551 -0.582 0.325 RESID 9 (T): 1.514 0.049 0.536 0.223 -0.605 0.204 RESID 10 (D): -3.364 -0.032 -2.290 -0.830 -2.274 0.073 RESID 11 (P): ----- -0.221 2.321 1.170 0.244 ----- RESID 12 (R): 2.763 -0.586 4.411 3.801 -0.214 0.106 RESID 13 (S): 4.732 -0.705 -0.468 2.056 -2.552 0.566 RESID 14 (M): 1.934 -0.291 3.171 1.901 -1.330 0.385 RESID 15 (N): 5.425 -0.201 -3.510 1.001 -0.424 -0.195 RESID 16 (S): -7.393 -0.240 -1.724 -1.366 -0.343 -0.562 RESID 17 (R): 1.259 0.370 -0.051 -0.640 -1.185 -0.244 RESID 18 (V): 0.527 0.049 0.607 -0.348 -0.127 0.384 RESID 19 (F): -3.240 0.194 -1.330 2.006 -0.775 -0.087 RESID 20 (I): -1.072 -0.239 -1.231 -0.650 0.576 -0.404 RESID 21 (G): 2.155 ----- -0.592 0.894 ----- 0.255 RESID 22 (N): 0.690 0.155 -0.450 -0.710 0.331 -1.216 RESID 23 (L): 0.398 -0.378 -0.461 -2.079 0.967 -0.205 RESID 24 (N): 0.278 0.528 0.044 -3.755 -3.107 0.060 RESID 25 (T): 11.023 0.390 0.676 -0.339 -0.327 0.307 RESID 26 (L): 2.453 -0.280 1.059 0.377 -1.673 -0.386 RESID 27 (V): 0.484 -0.174 -0.949 0.311 1.622 -1.746 RESID 28 (V): 1.309 -0.097 -0.181 1.266 -1.128 0.769 RESID 29 (K): 2.348 0.100 1.338 -0.291 0.102 0.895 RESID 30 (K): 0.963 -0.210 -0.584 1.307 0.422 0.243 RESID 31 (S): 1.665 -0.426 2.536 1.920 -1.103 0.374 RESID 32 (D): -0.189 -0.223 -0.078 0.660 0.214 -0.626 RESID 33 (V): -0.805 -0.392 1.615 1.100 -0.662 0.056 RESID 34 (E): 2.516 -0.436 2.654 3.290 0.112 0.445 RESID 35 (A): 1.368 -0.449 2.579 2.655 -2.324 0.157 RESID 36 (I): -0.179 -0.492 2.285 1.842 0.547 0.090 RESID 37 (F): -3.324 -0.532 2.076 4.012 -3.484 0.757 RESID 38 (S): 6.607 0.103 0.024 1.694 -0.172 0.159 RESID 39 (K): 1.827 -0.247 0.793 0.875 -0.176 -1.090 RESID 40 (Y): -4.549 -0.304 0.374 0.784 -2.229 -0.765 RESID 41 (G): 1.316 ----- -1.490 -0.786 ----- -0.005 RESID 42 (K): -3.412 -0.378 0.293 2.477 0.278 -0.295 RESID 43 (I): 0.190 -0.368 0.992 -0.428 0.083 0.183 RESID 44 (V): 2.263 -0.189 1.496 1.241 -0.619 -0.253 RESID 45 (G): 1.455 ----- -0.484 -0.681 ----- 0.020 RESID 46 (C): 2.296 -0.199 -0.170 0.486 -2.189 -0.069 RESID 47 (S): 3.733 0.023 0.086 -0.859 -0.125 -0.330 RESID 48 (V): -0.358 -0.038 0.390 1.298 -1.310 0.467 RESID 49 (H): 5.412 -0.359 0.272 0.467 -0.723 -0.192 RESID 50 (K): 1.809 0.528 -1.759 -0.971 -2.253 -0.444 RESID 51 (G): 3.196 ----- 1.160 -1.039 ----- 0.599 RESID 52 (F): -2.241 -0.319 -1.391 0.863 -0.440 -0.043 RESID 53 (A): 0.376 -0.024 -1.486 -0.750 2.308 0.190 RESID 54 (F): -4.154 -0.090 1.567 -0.269 -0.249 -0.230 RESID 55 (V): -2.276 -0.224 -0.942 0.771 -0.845 -0.383 RESID 56 (Q): 3.446 -0.195 -0.441 0.390 1.407 0.344 RESID 57 (Y): 2.313 0.029 -1.379 1.698 -0.179 0.039 RESID 58 (V): -1.311 0.282 0.993 -0.590 0.836 0.891 RESID 59 (N): -0.611 0.323 -0.565 -0.032 1.805 -0.323 RESID 60 (E): 2.983 0.067 0.025 -0.944 0.389 -0.187 RESID 61 (R): -1.515 -0.036 0.690 0.808 0.055 0.719 RESID 62 (N): 0.242 -0.004 -1.938 0.194 0.695 -1.138 RESID 63 (A): -3.739 -0.695 -0.663 -0.185 -0.232 -0.636 RESID 64 (R): -2.390 -0.245 1.174 2.611 -0.146 0.311 RESID 65 (A): 1.877 -0.100 0.891 0.060 -0.442 0.259 RESID 66 (A): 4.757 -1.355 -0.084 0.289 0.177 0.028 RESID 67 (V): -1.474 -0.453 1.276 0.577 0.281 -0.893 RESID 68 (A): -1.172 -0.346 2.769 1.532 -1.204 0.069 RESID 69 (G): -3.358 ----- 0.122 0.496 ----- 0.645 RESID 70 (E): -3.704 0.377 0.855 -0.389 0.908 -0.047 RESID 71 (D): -1.827 0.000 0.973 1.507 0.441 0.530 RESID 72 (G): -0.287 ----- 0.174 0.581 ----- -0.118 RESID 73 (R): 3.527 -0.341 0.298 1.735 -0.561 0.233 RESID 74 (M): 3.017 -0.287 0.600 -0.181 -1.458 0.301 RESID 75 (I): 1.929 -0.100 -0.225 -1.051 -0.782 -0.367 RESID 76 (A): 4.596 0.002 -0.566 -1.148 0.138 0.581 RESID 77 (G): -0.215 ----- 0.048 0.806 ----- 0.104 RESID 78 (Q): 0.264 0.015 -0.227 0.026 -0.883 -0.113 RESID 79 (V): 1.671 -0.921 0.703 1.384 -0.960 0.135 RESID 80 (L): 6.160 -0.624 1.261 3.897 -0.272 0.843 RESID 81 (D): 1.642 0.115 -0.717 0.027 1.156 -0.489 RESID 82 (I): -3.348 0.484 -0.778 -1.014 1.459 0.618 RESID 83 (N): -6.358 -0.147 0.815 0.964 0.786 -0.116 RESID 84 (L): 2.631 0.098 2.373 -0.200 -2.153 0.639 RESID 85 (A): 2.256 -0.361 1.190 2.274 -1.091 0.658 RESID 86 (A): -2.727 -0.003 -0.569 -0.219 0.213 0.455 RESID 87 (E): -0.740 0.101 -2.395 -0.268 -0.090 -0.003 RESID 88 (P): ----- -0.187 0.945 -0.454 -0.548 ----- RESID 89 (K): -1.368 -0.150 1.924 0.003 -0.242 -0.413 RESID 90 (V): 0.731 -0.311 0.458 2.062 -0.917 0.354 RESID 91 (N): -1.770 -0.068 -0.043 -0.327 -0.175 -0.171 RESID 92 (R): 4.415 0.185 0.484 -0.510 2.696 -0.413 RESID 93 (G): 3.492 ----- -0.294 0.441 ----- 0.055 RESID 94 (K): 5.429 0.370 1.686 -1.484 1.553 0.051 RESID 95 (A): 6.662 -0.538 0.490 1.464 -1.668 1.094 RESID 96 (G): 0.091 ----- -0.613 -0.825 ----- -0.520 RESID 97 (V): 0.664 0.166 -0.613 -1.211 0.999 0.244 RESID 98 (K): 5.681 0.019 -0.152 0.286 0.160 1.002 RESID 99 (R): 3.329 -0.255 0.393 1.183 -1.356 -0.053 RESID 100 (S): 1.803 0.004 -1.646 0.571 0.076 -0.158 RESID 101 (A): -1.652 0.000 0.769 -0.395 0.510 -0.643 RESID 102 (A): 2.930 -0.241 1.044 0.437 -1.268 0.753 RESID 103 (E): 1.583 -0.254 -0.471 0.439 -0.298 0.195 RESID 104 (M): 1.711 0.125 -0.367 -1.570 -0.486 0.262 RESID 105 (Y): 4.118 0.069 -0.999 0.091 -0.123 0.158 DATA CS_STAT_INFO N RMS: 3.117 ppm Count: 100 Average Difference: -0.954 +/- 2.983 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 112 Average Difference: 0.078 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.357 ppm Count: 103 Average Difference: -0.295 +/- 1.331 ppm DATA CS_STAT_INFO CA RMS: 1.404 ppm Count: 103 Average Difference: -0.466 +/- 1.331 ppm DATA CS_STAT_INFO CB RMS: 1.155 ppm Count: 94 Average Difference: 0.323 +/- 1.115 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 100 Average Difference: -0.060 +/- 0.506 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.564 4.564 4.429 0.135 RESID 3 (S): C 173.407 173.407 174.637 -1.230 RESID 3 (S): CA 58.309 58.309 56.907 1.402 RESID 3 (S): CB 63.980 63.980 63.601 0.379 RESID 4 (N): N 120.204 120.204 118.411 1.793 RESID 4 (N): HA 5.217 5.217 5.155 0.062 RESID 4 (N): C 176.242 176.242 174.613 1.629 RESID 4 (N): CA 53.035 53.035 52.211 0.824 RESID 4 (N): CB 38.715 38.715 38.687 0.028 RESID 4 (N): H 8.783 8.783 8.621 0.162 RESID 5 (V): N 122.598 122.598 120.448 2.150 RESID 5 (V): HA 3.770 3.770 4.334 -0.564 RESID 5 (V): C 177.222 177.222 174.597 2.625 RESID 5 (V): CA 65.806 65.806 61.136 4.670 RESID 5 (V): CB 30.855 30.855 33.873 -3.018 RESID 5 (V): H 8.326 8.326 7.185 1.141 RESID 6 (T): N 118.450 118.450 119.305 -0.855 RESID 6 (T): HA 4.682 4.682 4.545 0.137 RESID 6 (T): C 174.349 174.349 173.242 1.107 RESID 6 (T): CA 60.542 60.542 61.538 -0.996 RESID 6 (T): CB 69.771 69.771 68.978 0.793 RESID 6 (T): H 9.391 9.391 8.314 1.077 RESID 7 (N): N 120.847 120.847 118.349 2.498 RESID 7 (N): HA 4.555 4.555 4.545 0.010 RESID 7 (N): C 176.863 176.863 174.973 1.890 RESID 7 (N): CA 51.909 51.909 53.042 -1.133 RESID 7 (N): CB 38.059 38.059 38.443 -0.384 RESID 7 (N): H 7.970 7.970 7.844 0.126 RESID 8 (K): N 121.736 121.736 120.882 0.854 RESID 8 (K): HA 4.254 4.254 4.343 -0.089 RESID 8 (K): C 180.141 180.141 177.261 2.880 RESID 8 (K): CA 58.221 58.221 56.121 2.100 RESID 8 (K): CB 32.290 32.290 33.045 -0.755 RESID 8 (K): H 8.577 8.577 8.110 0.467 RESID 9 (T): N 110.800 110.800 111.085 -0.285 RESID 9 (T): HA 4.467 4.467 4.374 0.093 RESID 9 (T): C 174.484 174.484 173.466 1.018 RESID 9 (T): CA 61.242 61.242 61.066 0.176 RESID 9 (T): CB 69.009 69.009 69.211 -0.202 RESID 9 (T): H 8.695 8.695 8.284 0.411 RESID 10 (D): N 120.937 120.937 123.936 -2.999 RESID 10 (D): HA 4.823 4.823 4.740 0.083 RESID 10 (D): C 173.945 173.945 176.781 -2.836 RESID 10 (D): CA 52.486 52.486 53.544 -1.058 RESID 10 (D): CB 39.550 39.550 41.453 -1.903 RESID 10 (D): H 7.908 7.908 7.943 -0.035 RESID 11 (P): HA 4.150 4.150 4.347 -0.197 RESID 11 (P): C 178.420 178.420 176.309 2.111 RESID 11 (P): CA 66.213 66.213 65.187 1.026 RESID 11 (P): CB 32.155 32.155 32.003 0.152 RESID 12 (R): N 116.349 116.349 114.557 1.792 RESID 12 (R): HA 4.095 4.095 4.638 -0.543 RESID 12 (R): C 180.445 180.445 176.546 3.899 RESID 12 (R): CA 59.571 59.571 56.556 3.015 RESID 12 (R): CB 29.235 29.235 29.396 -0.161 RESID 12 (R): H 7.944 7.944 7.818 0.126 RESID 13 (S): N 119.401 119.401 116.325 3.076 RESID 13 (S): HA 4.053 4.053 4.520 -0.467 RESID 13 (S): C 175.325 175.325 175.492 -0.167 RESID 13 (S): CA 61.500 61.500 60.548 0.952 RESID 13 (S): CB 61.798 61.798 63.234 -1.436 RESID 13 (S): H 8.152 8.152 7.891 0.261 RESID 14 (M): N 120.254 120.254 116.089 4.165 RESID 14 (M): HA 4.090 4.090 4.367 -0.277 RESID 14 (M): C 178.575 178.575 175.750 2.825 RESID 14 (M): CA 58.317 58.317 56.730 1.587 RESID 14 (M): CB 31.466 31.466 32.950 -1.484 RESID 14 (M): H 8.241 8.241 7.777 0.464 RESID 15 (N): N 115.299 115.299 111.509 3.790 RESID 15 (N): HA 4.626 4.626 4.936 -0.310 RESID 15 (N): C 172.554 172.554 176.077 -3.523 RESID 15 (N): CA 54.060 54.060 53.062 0.998 RESID 15 (N): CB 38.796 38.796 40.323 -1.527 RESID 15 (N): H 7.962 7.962 7.548 0.414 RESID 16 (S): N 106.079 106.079 113.794 -7.715 RESID 16 (S): HA 4.500 4.500 4.783 -0.283 RESID 16 (S): C 172.120 172.120 173.777 -1.657 RESID 16 (S): CA 56.814 56.814 58.255 -1.442 RESID 16 (S): CB 63.439 63.439 63.765 -0.326 RESID 16 (S): H 7.249 7.249 7.765 -0.516 RESID 17 (R): N 123.335 123.335 122.134 1.201 RESID 17 (R): HA 5.585 5.585 5.360 0.225 RESID 17 (R): C 174.490 174.490 174.566 -0.076 RESID 17 (R): CA 54.364 54.364 54.912 -0.548 RESID 17 (R): CB 32.858 32.858 33.729 -0.871 RESID 17 (R): H 7.400 7.400 7.529 -0.129 RESID 18 (V): N 122.241 122.241 122.054 0.187 RESID 18 (V): HA 4.717 4.717 4.693 0.024 RESID 18 (V): C 174.862 174.862 174.271 0.591 RESID 18 (V): CA 60.723 60.723 60.900 -0.177 RESID 18 (V): CB 34.281 34.281 33.907 0.374 RESID 18 (V): H 9.264 9.264 8.957 0.307 RESID 19 (F): N 125.933 125.933 128.985 -3.052 RESID 19 (F): HA 4.466 4.466 4.365 0.101 RESID 19 (F): C 171.966 171.966 173.497 -1.531 RESID 19 (F): CA 57.123 57.123 55.340 1.784 RESID 19 (F): CB 40.945 40.945 41.818 -0.873 RESID 19 (F): H 9.162 9.162 9.236 -0.074 RESID 20 (I): N 126.425 126.425 126.780 -0.355 RESID 20 (I): HA 3.869 3.869 4.105 -0.236 RESID 20 (I): C 173.048 173.048 174.166 -1.118 RESID 20 (I): CA 59.330 59.330 60.061 -0.731 RESID 20 (I): CB 39.035 39.035 38.690 0.345 RESID 20 (I): H 7.723 7.723 7.739 -0.016 RESID 21 (G): N 113.255 113.255 110.816 2.439 RESID 21 (G): C 173.768 173.768 174.263 -0.495 RESID 21 (G): CA 43.930 43.930 43.013 0.917 RESID 21 (G): H 8.498 8.498 8.192 0.306 RESID 22 (N): N 116.172 116.172 115.498 0.674 RESID 22 (N): HA 4.429 4.429 4.282 0.147 RESID 22 (N): C 174.204 174.204 174.564 -0.360 RESID 22 (N): CA 53.518 53.518 54.181 -0.663 RESID 22 (N): CB 38.775 38.775 38.384 0.391 RESID 22 (N): H 7.227 7.227 8.491 -1.264 RESID 23 (L): N 119.429 119.429 118.595 0.834 RESID 23 (L): HA 3.943 3.943 4.293 -0.350 RESID 23 (L): C 176.550 176.550 175.966 0.584 RESID 23 (L): CA 52.577 52.577 54.769 -2.192 RESID 23 (L): CB 44.368 44.368 43.145 1.223 RESID 23 (L): H 7.110 7.110 7.524 -0.414 RESID 24 (N): N 122.292 122.292 120.816 1.476 RESID 24 (N): HA 5.072 5.072 4.630 0.442 RESID 24 (N): C 175.830 175.830 175.548 0.282 RESID 24 (N): CA 51.501 51.501 53.423 -1.922 RESID 24 (N): CB 35.591 35.591 38.589 -2.998 RESID 24 (N): H 8.975 8.975 8.887 0.088 RESID 25 (T): N 118.371 118.371 117.038 1.333 RESID 25 (T): HA 4.411 4.411 4.311 0.100 RESID 25 (T): C 175.285 175.285 175.090 0.195 RESID 25 (T): CA 63.453 63.453 62.114 1.339 RESID 25 (T): CB 67.150 67.150 69.092 -1.942 RESID 25 (T): H 8.466 8.466 8.169 0.297 RESID 26 (L): N 121.017 121.017 119.706 1.311 RESID 26 (L): HA 4.207 4.207 4.378 -0.171 RESID 26 (L): C 178.243 178.243 176.862 1.381 RESID 26 (L): CA 56.739 56.739 56.318 0.421 RESID 26 (L): CB 41.132 41.132 41.980 -0.848 RESID 26 (L): H 7.583 7.583 7.935 -0.352 RESID 27 (V): N 115.968 115.968 114.687 1.281 RESID 27 (V): HA 4.025 4.025 4.169 -0.144 RESID 27 (V): C 175.199 175.199 176.152 -0.953 RESID 27 (V): CA 63.209 63.209 62.467 0.742 RESID 27 (V): CB 35.182 35.182 34.242 0.940 RESID 27 (V): H 6.846 6.846 7.384 -0.538 RESID 28 (V): N 121.753 121.753 120.459 1.294 RESID 28 (V): HA 3.867 3.867 3.985 -0.118 RESID 28 (V): C 174.351 174.351 174.969 -0.618 RESID 28 (V): CA 63.180 63.180 62.181 0.999 RESID 28 (V): CB 32.045 32.045 33.183 -1.138 RESID 28 (V): H 8.389 8.389 7.419 0.970 RESID 29 (K): N 124.108 124.108 124.102 0.006 RESID 29 (K): HA 4.628 4.628 4.575 0.053 RESID 29 (K): C 177.958 177.958 175.950 2.008 RESID 29 (K): CA 53.660 53.660 54.495 -0.835 RESID 29 (K): CB 34.456 34.456 33.928 0.528 RESID 29 (K): H 8.929 8.929 7.607 1.322 RESID 30 (K): N 123.352 123.352 121.349 2.003 RESID 30 (K): HA 3.663 3.663 3.919 -0.256 RESID 30 (K): C 177.638 177.638 178.205 -0.567 RESID 30 (K): CA 61.400 61.400 60.009 1.391 RESID 30 (K): CB 32.656 32.656 32.061 0.595 RESID 30 (K): H 8.994 8.994 8.738 0.256 RESID 31 (S): N 111.491 111.491 109.730 1.761 RESID 31 (S): HA 4.175 4.175 4.661 -0.486 RESID 31 (S): C 177.616 177.616 175.052 2.564 RESID 31 (S): CA 61.402 61.402 59.339 2.063 RESID 31 (S): CB 61.541 61.541 62.773 -1.232 RESID 31 (S): H 8.686 8.686 8.270 0.416 RESID 32 (D): N 122.114 122.114 122.150 -0.036 RESID 32 (D): HA 4.524 4.524 4.728 -0.204 RESID 32 (D): C 178.193 178.193 178.488 -0.295 RESID 32 (D): CA 57.195 57.195 56.384 0.811 RESID 32 (D): CB 41.813 41.813 41.698 0.115 RESID 32 (D): H 7.147 7.147 7.916 -0.769 RESID 33 (V): N 120.064 120.064 120.759 -0.695 RESID 33 (V): HA 3.468 3.468 3.917 -0.449 RESID 33 (V): C 178.623 178.623 177.195 1.428 RESID 33 (V): CA 67.337 67.337 66.053 1.284 RESID 33 (V): CB 31.296 31.296 31.543 -0.247 RESID 33 (V): H 7.939 7.939 8.133 -0.194 RESID 34 (E): N 118.713 118.713 116.177 2.536 RESID 34 (E): HA 3.759 3.759 4.179 -0.420 RESID 34 (E): C 178.700 178.700 176.195 2.505 RESID 34 (E): CA 60.503 60.503 57.457 3.046 RESID 34 (E): CB 29.330 29.330 29.018 0.312 RESID 34 (E): H 8.641 8.641 8.005 0.636 RESID 35 (A): N 121.519 121.519 120.267 1.252 RESID 35 (A): HA 4.150 4.150 4.550 -0.400 RESID 35 (A): C 180.482 180.482 178.136 2.346 RESID 35 (A): CA 55.542 55.542 52.779 2.763 RESID 35 (A): CB 18.057 18.057 20.213 -2.156 RESID 35 (A): H 7.818 7.818 7.638 0.180 RESID 36 (I): N 117.410 117.410 117.928 -0.518 RESID 36 (I): HA 3.668 3.668 4.160 -0.492 RESID 36 (I): C 178.664 178.664 176.313 2.351 RESID 36 (I): CA 64.790 64.790 62.778 2.012 RESID 36 (I): CB 39.785 39.785 39.491 0.294 RESID 36 (I): H 7.778 7.778 7.603 0.175 RESID 37 (F): N 113.502 113.502 117.136 -3.634 RESID 37 (F): HA 4.363 4.363 4.862 -0.499 RESID 37 (F): C 179.622 179.622 177.263 2.359 RESID 37 (F): CA 62.703 62.703 58.622 4.081 RESID 37 (F): CB 37.184 37.184 40.691 -3.507 RESID 37 (F): H 8.587 8.587 7.832 0.755 RESID 38 (S): N 122.010 122.010 115.590 6.420 RESID 38 (S): HA 4.819 4.819 4.730 0.089 RESID 38 (S): C 175.438 175.438 175.486 -0.048 RESID 38 (S): CA 61.462 61.462 59.669 1.792 RESID 38 (S): CB 62.737 62.737 62.859 -0.122 RESID 38 (S): H 8.827 8.827 8.667 0.160 RESID 39 (K): N 119.345 119.345 117.649 1.696 RESID 39 (K): HA 3.967 3.967 4.171 -0.204 RESID 39 (K): C 177.063 177.063 176.421 0.642 RESID 39 (K): CA 58.259 58.259 57.623 0.636 RESID 39 (K): CB 31.562 31.562 31.844 -0.282 RESID 39 (K): H 7.057 7.057 8.077 -1.020 RESID 40 (Y): N 114.420 114.420 119.037 -4.617 RESID 40 (Y): HA 4.281 4.281 4.581 -0.300 RESID 40 (Y): C 174.841 174.841 174.376 0.465 RESID 40 (Y): CA 58.856 58.856 57.394 1.462 RESID 40 (Y): CB 38.361 38.361 40.294 -1.933 RESID 40 (Y): H 6.956 6.956 7.560 -0.604 RESID 41 (G): N 106.506 106.506 105.316 1.190 RESID 41 (G): C 170.572 170.572 172.159 -1.587 RESID 41 (G): CA 44.571 44.571 45.347 -0.776 RESID 41 (G): H 7.430 7.430 7.417 0.013 RESID 42 (K): N 117.771 117.771 121.282 -3.511 RESID 42 (K): HA 4.201 4.201 4.592 -0.391 RESID 42 (K): C 176.535 176.535 176.281 0.254 RESID 42 (K): CA 57.132 57.132 54.596 2.535 RESID 42 (K): CB 32.956 32.956 32.682 0.274 RESID 42 (K): H 8.037 8.037 8.267 -0.230 RESID 43 (I): N 127.134 127.134 127.132 0.002 RESID 43 (I): HA 4.026 4.026 4.333 -0.307 RESID 43 (I): C 176.992 176.992 176.010 0.982 RESID 43 (I): CA 61.396 61.396 61.910 -0.514 RESID 43 (I): CB 38.867 38.867 38.543 0.324 RESID 43 (I): H 8.720 8.720 8.525 0.195 RESID 44 (V): N 121.988 121.988 119.743 2.245 RESID 44 (V): HA 4.368 4.368 4.541 -0.173 RESID 44 (V): C 176.854 176.854 175.300 1.554 RESID 44 (V): CA 61.885 61.885 60.735 1.150 RESID 44 (V): CB 32.472 32.472 32.984 -0.512 RESID 44 (V): H 8.707 8.707 8.862 -0.155 RESID 45 (G): N 109.497 109.497 107.963 1.534 RESID 45 (G): C 171.265 171.265 172.112 -0.847 RESID 45 (G): CA 45.017 45.017 45.813 -0.797 RESID 45 (G): H 7.541 7.541 7.622 -0.081 RESID 46 (C): N 124.565 124.565 117.033 7.532 RESID 46 (C): HA 5.011 5.011 5.346 -0.335 RESID 46 (C): C 172.072 172.072 172.308 -0.236 RESID 46 (C): CA 57.984 57.984 56.830 1.154 RESID 46 (C): CB 28.329 28.329 31.534 -3.205 RESID 46 (C): H 8.983 8.983 9.096 -0.113 RESID 47 (S): N 122.911 122.911 114.995 7.916 RESID 47 (S): HA 4.906 4.906 4.862 0.044 RESID 47 (S): C 171.848 171.848 172.138 -0.290 RESID 47 (S): CA 56.487 56.487 57.177 -0.690 RESID 47 (S): CB 65.679 65.679 65.409 0.270 RESID 47 (S): H 8.568 8.568 8.998 -0.430 RESID 48 (V): N 121.488 121.488 122.042 -0.554 RESID 48 (V): HA 4.142 4.142 4.227 -0.085 RESID 48 (V): C 173.990 173.990 174.373 -0.383 RESID 48 (V): CA 62.247 62.247 61.258 0.990 RESID 48 (V): CB 33.867 33.867 34.874 -1.007 RESID 48 (V): H 8.588 8.588 8.239 0.349 RESID 49 (H): N 130.227 130.227 123.016 7.211 RESID 49 (H): HA 4.409 4.409 4.688 -0.279 RESID 49 (H): C 173.949 173.949 173.514 0.435 RESID 49 (H): CA 54.666 54.666 53.949 0.717 RESID 49 (H): CB 31.118 31.118 32.502 -1.384 RESID 49 (H): H 8.380 8.380 8.688 -0.308 RESID 50 (K): N 121.171 121.171 119.873 1.298 RESID 50 (K): HA 4.434 4.434 3.966 0.468 RESID 50 (K): C 175.527 175.527 177.524 -1.997 RESID 50 (K): CA 55.918 55.918 56.187 -0.269 RESID 50 (K): CB 30.421 30.421 32.020 -1.599 RESID 50 (K): H 7.717 7.717 8.126 -0.409 RESID 51 (G): N 113.993 113.993 112.031 1.962 RESID 51 (G): C 174.252 174.252 172.937 1.315 RESID 51 (G): CA 45.407 45.407 46.500 -1.093 RESID 51 (G): H 9.404 9.404 8.835 0.569 RESID 52 (F): N 112.326 112.326 114.854 -2.528 RESID 52 (F): HA 5.292 5.292 5.689 -0.397 RESID 52 (F): C 171.605 171.605 173.021 -1.416 RESID 52 (F): CA 55.254 55.254 54.141 1.113 RESID 52 (F): CB 41.041 41.041 41.657 -0.616 RESID 52 (F): H 7.006 7.006 7.070 -0.064 RESID 53 (A): N 119.722 119.722 119.253 0.469 RESID 53 (A): HA 4.808 4.808 4.810 -0.002 RESID 53 (A): C 173.029 173.029 174.496 -1.467 RESID 53 (A): CA 50.296 50.296 51.079 -0.783 RESID 53 (A): CB 24.799 24.799 22.479 2.320 RESID 53 (A): H 8.677 8.677 8.415 0.262 RESID 54 (F): N 112.104 112.104 116.553 -4.449 RESID 54 (F): HA 5.580 5.580 5.596 -0.016 RESID 54 (F): C 175.794 175.794 174.270 1.524 RESID 54 (F): CA 56.714 56.714 56.899 -0.185 RESID 54 (F): CB 44.286 44.286 44.400 -0.114 RESID 54 (F): H 8.797 8.797 9.050 -0.253 RESID 55 (V): N 118.542 118.542 121.202 -2.660 RESID 55 (V): HA 4.213 4.213 4.437 -0.224 RESID 55 (V): C 172.806 172.806 173.791 -0.985 RESID 55 (V): CA 61.928 61.928 61.206 0.722 RESID 55 (V): CB 34.920 34.920 35.733 -0.813 RESID 55 (V): H 8.295 8.295 8.633 -0.338 RESID 56 (Q): N 128.473 128.473 124.932 3.541 RESID 56 (Q): HA 4.570 4.570 4.793 -0.223 RESID 56 (Q): C 173.893 173.893 174.347 -0.454 RESID 56 (Q): CA 54.264 54.264 53.978 0.286 RESID 56 (Q): CB 32.070 32.070 30.765 1.305 RESID 56 (Q): H 9.263 9.263 8.960 0.303 RESID 57 (Y): N 127.679 127.679 125.287 2.392 RESID 57 (Y): HA 5.287 5.287 5.196 0.091 RESID 57 (Y): C 175.609 175.609 177.185 -1.576 RESID 57 (Y): CA 58.668 58.668 57.504 1.165 RESID 57 (Y): CB 40.034 40.034 40.057 -0.023 RESID 57 (Y): H 8.928 8.928 9.017 -0.089 RESID 58 (V): N 116.710 116.710 118.028 -1.318 RESID 58 (V): HA 4.115 4.115 3.905 0.210 RESID 58 (V): C 175.859 175.859 175.452 0.407 RESID 58 (V): CA 64.058 64.058 63.998 0.060 RESID 58 (V): CB 33.013 33.013 32.144 0.869 RESID 58 (V): H 9.479 9.479 8.654 0.825 RESID 59 (N): N 112.455 112.455 113.774 -1.319 RESID 59 (N): HA 5.159 5.159 4.772 0.387 RESID 59 (N): C 174.482 174.482 175.135 -0.653 RESID 59 (N): CA 51.942 51.942 51.892 0.049 RESID 59 (N): CB 42.192 42.192 39.723 2.469 RESID 59 (N): H 7.218 7.218 7.557 -0.339 RESID 60 (E): N 124.337 124.337 121.189 3.148 RESID 60 (E): HA 4.319 4.319 4.303 0.016 RESID 60 (E): C 178.201 178.201 178.110 0.091 RESID 60 (E): CA 58.740 58.740 59.415 -0.675 RESID 60 (E): CB 30.357 30.357 29.949 0.408 RESID 60 (E): H 8.808 8.808 8.970 -0.162 RESID 61 (R): N 118.265 118.265 119.828 -1.563 RESID 61 (R): HA 3.997 3.997 4.038 -0.041 RESID 61 (R): C 179.340 179.340 178.596 0.744 RESID 61 (R): CA 59.479 59.479 58.570 0.909 RESID 61 (R): CB 29.354 29.354 29.344 0.010 RESID 61 (R): H 8.630 8.630 7.813 0.817 RESID 62 (N): N 118.081 118.081 118.014 0.067 RESID 62 (N): HA 4.280 4.280 4.272 0.008 RESID 62 (N): C 174.851 174.851 176.786 -1.935 RESID 62 (N): CA 56.452 56.452 56.206 0.246 RESID 62 (N): CB 39.018 39.018 38.308 0.710 RESID 62 (N): H 7.785 7.785 8.941 -1.156 RESID 63 (A): N 119.543 119.543 123.130 -3.587 RESID 63 (A): HA 3.756 3.756 4.442 -0.686 RESID 63 (A): C 178.861 178.861 179.410 -0.549 RESID 63 (A): CA 54.961 54.961 55.151 -0.191 RESID 63 (A): CB 18.540 18.540 18.785 -0.245 RESID 63 (A): H 6.779 6.779 7.440 -0.661 RESID 64 (R): N 114.965 114.965 118.187 -3.222 RESID 64 (R): HA 3.842 3.842 4.122 -0.280 RESID 64 (R): C 179.775 179.775 178.598 1.177 RESID 64 (R): CA 60.190 60.190 58.747 1.443 RESID 64 (R): CB 29.313 29.313 30.154 -0.841 RESID 64 (R): H 8.755 8.755 8.077 0.678 RESID 65 (A): N 123.704 123.704 122.289 1.415 RESID 65 (A): HA 4.130 4.130 4.035 0.095 RESID 65 (A): C 179.560 179.560 178.255 1.305 RESID 65 (A): CA 54.979 54.979 54.760 0.219 RESID 65 (A): CB 17.892 17.892 18.259 -0.367 RESID 65 (A): H 7.823 7.823 7.498 0.325 RESID 66 (A): N 123.797 123.797 118.909 4.888 RESID 66 (A): HA 2.076 2.076 3.682 -1.606 RESID 66 (A): C 179.259 179.259 179.294 -0.035 RESID 66 (A): CA 54.288 54.288 54.054 0.234 RESID 66 (A): CB 19.275 19.275 19.282 -0.007 RESID 66 (A): H 7.545 7.545 7.475 0.070 RESID 67 (V): N 116.549 116.549 117.846 -1.297 RESID 67 (V): HA 3.354 3.354 3.827 -0.473 RESID 67 (V): C 177.744 177.744 176.374 1.370 RESID 67 (V): CA 66.533 66.533 65.977 0.556 RESID 67 (V): CB 31.969 31.969 31.674 0.295 RESID 67 (V): H 7.619 7.619 8.396 -0.777 RESID 68 (A): N 118.193 118.193 119.656 -1.463 RESID 68 (A): HA 4.127 4.127 4.424 -0.297 RESID 68 (A): C 180.748 180.748 177.897 2.851 RESID 68 (A): CA 54.361 54.361 52.750 1.611 RESID 68 (A): CB 18.128 18.128 19.309 -1.181 RESID 68 (A): H 7.550 7.550 7.388 0.162 RESID 69 (G): N 103.773 103.773 106.519 -2.746 RESID 69 (G): C 175.626 175.626 175.419 0.207 RESID 69 (G): CA 46.126 46.126 45.483 0.643 RESID 69 (G): H 8.140 8.140 7.331 0.809 RESID 70 (E): N 114.547 114.547 117.538 -2.991 RESID 70 (E): HA 4.636 4.636 4.452 0.184 RESID 70 (E): C 176.391 176.391 175.176 1.215 RESID 70 (E): CA 55.159 55.159 55.785 -0.626 RESID 70 (E): CB 31.265 31.265 31.573 -0.308 RESID 70 (E): H 7.654 7.654 7.796 -0.142 RESID 71 (D): N 118.202 118.202 120.417 -2.215 RESID 71 (D): HA 4.287 4.287 4.322 -0.035 RESID 71 (D): C 178.698 178.698 177.778 0.920 RESID 71 (D): CA 57.531 57.531 56.140 1.391 RESID 71 (D): CB 41.371 41.371 40.983 0.387 RESID 71 (D): H 8.020 8.020 7.537 0.483 RESID 72 (G): N 114.301 114.301 114.512 -0.211 RESID 72 (G): C 173.791 173.791 173.632 0.159 RESID 72 (G): CA 45.759 45.759 45.199 0.560 RESID 72 (G): H 8.305 8.305 8.428 -0.123 RESID 73 (R): N 121.994 121.994 118.488 3.506 RESID 73 (R): HA 4.195 4.195 4.535 -0.340 RESID 73 (R): C 175.187 175.187 175.072 0.115 RESID 73 (R): CA 56.502 56.502 54.777 1.725 RESID 73 (R): CB 31.252 31.252 31.815 -0.563 RESID 73 (R): H 7.980 7.980 7.752 0.228 RESID 74 (M): N 125.081 125.081 121.935 3.146 RESID 74 (M): HA 4.823 4.823 5.067 -0.244 RESID 74 (M): C 175.726 175.726 175.108 0.618 RESID 74 (M): CA 55.029 55.029 55.255 -0.226 RESID 74 (M): CB 33.092 33.092 34.691 -1.599 RESID 74 (M): H 8.712 8.712 8.435 0.277 RESID 75 (I): N 127.490 127.490 125.530 1.960 RESID 75 (I): HA 4.382 4.382 4.478 -0.096 RESID 75 (I): C 175.276 175.276 175.519 -0.243 RESID 75 (I): CA 59.804 59.804 60.861 -1.057 RESID 75 (I): CB 40.396 40.396 41.109 -0.713 RESID 75 (I): H 8.589 8.589 8.951 -0.362 RESID 76 (A): N 132.147 132.147 127.665 4.482 RESID 76 (A): HA 4.038 4.038 4.038 0.000 RESID 76 (A): C 177.205 177.205 177.712 -0.507 RESID 76 (A): CA 52.934 52.934 54.081 -1.147 RESID 76 (A): CB 17.148 17.148 17.017 0.131 RESID 76 (A): H 9.547 9.547 8.964 0.583 RESID 77 (G): N 101.695 101.695 101.801 -0.106 RESID 77 (G): C 174.205 174.205 174.141 0.064 RESID 77 (G): CA 45.763 45.763 44.928 0.835 RESID 77 (G): H 8.445 8.445 8.327 0.118 RESID 78 (Q): N 119.020 119.020 118.675 0.345 RESID 78 (Q): HA 4.729 4.729 4.719 0.010 RESID 78 (Q): C 174.046 174.046 174.222 -0.176 RESID 78 (Q): CA 54.195 54.195 54.154 0.041 RESID 78 (Q): CB 31.889 31.889 32.953 -1.063 RESID 78 (Q): H 7.720 7.720 7.881 -0.161 RESID 79 (V): N 123.374 123.374 121.443 1.931 RESID 79 (V): HA 4.012 4.012 4.961 -0.949 RESID 79 (V): C 176.347 176.347 175.662 0.685 RESID 79 (V): CA 62.655 62.655 61.267 1.388 RESID 79 (V): CB 32.084 32.084 33.009 -0.925 RESID 79 (V): H 8.532 8.532 8.397 0.135 RESID 80 (L): N 128.569 128.569 122.566 6.003 RESID 80 (L): HA 4.287 4.287 4.902 -0.615 RESID 80 (L): C 176.521 176.521 175.326 1.195 RESID 80 (L): CA 56.063 56.063 52.155 3.908 RESID 80 (L): CB 42.821 42.821 43.102 -0.282 RESID 80 (L): H 9.014 9.014 8.183 0.831 RESID 81 (D): N 124.359 124.359 122.603 1.756 RESID 81 (D): HA 5.225 5.225 5.130 0.095 RESID 81 (D): C 174.659 174.659 175.354 -0.695 RESID 81 (D): CA 52.955 52.955 52.811 0.144 RESID 81 (D): CB 42.672 42.672 41.462 1.210 RESID 81 (D): H 7.850 7.850 8.437 -0.587 RESID 82 (I): N 123.155 123.155 126.418 -3.263 RESID 82 (I): HA 5.402 5.402 4.884 0.518 RESID 82 (I): C 174.520 174.520 175.314 -0.794 RESID 82 (I): CA 59.232 59.232 60.309 -1.077 RESID 82 (I): CB 40.963 40.963 39.532 1.431 RESID 82 (I): H 9.086 9.086 8.512 0.574 RESID 83 (N): N 116.417 116.417 122.487 -6.070 RESID 83 (N): HA 4.847 4.847 4.956 -0.109 RESID 83 (N): C 174.565 174.565 173.689 0.876 RESID 83 (N): CA 53.048 53.048 52.122 0.926 RESID 83 (N): CB 43.110 43.110 42.330 0.780 RESID 83 (N): H 8.495 8.495 8.544 -0.049 RESID 84 (L): N 123.786 123.786 122.745 1.041 RESID 84 (L): HA 4.722 4.722 4.379 0.343 RESID 84 (L): C 180.968 180.968 178.529 2.439 RESID 84 (L): CA 56.300 56.300 56.059 0.240 RESID 84 (L): CB 41.316 41.316 42.565 -1.249 RESID 84 (L): H 9.427 9.427 8.868 0.559 RESID 85 (A): N 127.571 127.571 127.482 0.089 RESID 85 (A): HA 4.048 4.048 4.357 -0.309 RESID 85 (A): C 177.931 177.931 176.631 1.300 RESID 85 (A): CA 56.296 56.296 54.150 2.146 RESID 85 (A): CB 17.953 17.953 19.116 -1.163 RESID 85 (A): H 9.295 9.295 8.327 0.968 RESID 86 (A): N 115.985 115.985 118.273 -2.288 RESID 86 (A): HA 4.411 4.411 4.419 -0.008 RESID 86 (A): C 176.152 176.152 176.668 -0.516 RESID 86 (A): CA 51.772 51.772 51.996 -0.224 RESID 86 (A): CB 19.325 19.325 19.290 0.035 RESID 86 (A): H 8.657 8.657 8.152 0.505 RESID 87 (E): N 118.975 118.975 119.495 -0.520 RESID 87 (E): HA 4.735 4.735 4.623 0.112 RESID 87 (E): C 171.676 171.676 173.995 -2.319 RESID 87 (E): CA 53.148 53.148 53.317 -0.169 RESID 87 (E): CB 29.916 29.916 30.003 -0.087 RESID 87 (E): H 7.913 7.913 7.698 0.215 RESID 88 (P): HA 4.347 4.347 4.488 -0.141 RESID 88 (P): C 177.303 177.303 176.770 0.533 RESID 88 (P): CA 62.878 62.878 63.358 -0.480 RESID 88 (P): CB 31.902 31.902 32.436 -0.534 RESID 89 (K): N 121.335 121.335 120.614 0.721 RESID 89 (K): HA 4.240 4.240 4.540 -0.300 RESID 89 (K): C 177.689 177.689 176.064 1.625 RESID 89 (K): CA 56.751 56.751 56.002 0.749 RESID 89 (K): CB 33.436 33.436 32.921 0.515 RESID 89 (K): H 8.020 8.020 8.468 -0.448 RESID 90 (V): N 120.786 120.786 120.952 -0.166 RESID 90 (V): HA 3.922 3.922 4.280 -0.358 RESID 90 (V): C 176.169 176.169 175.721 0.448 RESID 90 (V): CA 63.298 63.298 60.766 2.532 RESID 90 (V): CB 32.267 32.267 33.856 -1.589 RESID 90 (V): H 8.232 8.232 7.614 0.618 RESID 91 (N): N 119.214 119.214 121.723 -2.509 RESID 91 (N): HA 4.659 4.659 4.725 -0.066 RESID 91 (N): C 175.172 175.172 175.131 0.041 RESID 91 (N): CA 53.028 53.028 53.433 -0.405 RESID 91 (N): CB 38.169 38.169 38.483 -0.314 RESID 91 (N): H 8.453 8.453 8.685 -0.232 RESID 92 (R): N 120.709 120.709 116.101 4.608 RESID 92 (R): HA 4.254 4.254 4.062 0.192 RESID 92 (R): C 176.991 176.991 175.836 1.155 RESID 92 (R): CA 56.500 56.500 56.428 0.071 RESID 92 (R): CB 30.607 30.607 27.895 2.712 RESID 92 (R): H 7.925 7.925 8.327 -0.402 RESID 93 (G): N 110.299 110.299 104.997 5.302 RESID 93 (G): C 174.245 174.245 175.298 -1.053 RESID 93 (G): CA 45.416 45.416 44.885 0.531 RESID 93 (G): H 8.593 8.593 8.335 0.258 RESID 94 (K): N 120.781 120.781 116.811 3.970 RESID 94 (K): HA 4.294 4.294 4.018 0.276 RESID 94 (K): C 176.524 176.524 175.466 1.058 RESID 94 (K): CA 56.107 56.107 58.060 -1.953 RESID 94 (K): CB 33.140 33.140 31.372 1.768 RESID 94 (K): H 8.126 8.126 8.370 -0.244 RESID 95 (A): N 125.012 125.012 118.161 6.851 RESID 95 (A): HA 4.299 4.299 4.557 -0.258 RESID 95 (A): C 178.324 178.324 177.348 0.976 RESID 95 (A): CA 52.801 52.801 51.981 0.820 RESID 95 (A): CB 19.178 19.178 20.184 -1.006 RESID 95 (A): H 8.435 8.435 7.715 0.720 RESID 96 (G): N 108.312 108.312 106.065 2.247 RESID 96 (G): C 174.095 174.095 174.561 -0.466 RESID 96 (G): CA 45.282 45.282 46.337 -1.055 RESID 96 (G): H 8.414 8.414 8.671 -0.257 RESID 97 (V): N 119.818 119.818 117.413 2.405 RESID 97 (V): HA 4.072 4.072 4.127 -0.055 RESID 97 (V): C 176.155 176.155 176.067 0.088 RESID 97 (V): CA 62.344 62.344 63.215 -0.871 RESID 97 (V): CB 32.757 32.757 32.792 -0.035 RESID 97 (V): H 7.919 7.919 7.953 -0.034 RESID 98 (K): N 125.912 125.912 119.605 6.307 RESID 98 (K): HA 4.333 4.333 4.661 -0.328 RESID 98 (K): C 176.426 176.426 175.473 0.953 RESID 98 (K): CA 56.169 56.169 54.948 1.221 RESID 98 (K): CB 33.048 33.048 34.897 -1.849 RESID 98 (K): H 8.466 8.466 7.743 0.723 RESID 99 (R): N 123.544 123.544 120.134 3.410 RESID 99 (R): HA 4.369 4.369 4.426 -0.057 RESID 99 (R): C 176.230 176.230 176.424 -0.194 RESID 99 (R): CA 55.994 55.994 55.778 0.216 RESID 99 (R): CB 31.164 31.164 31.320 -0.156 RESID 99 (R): H 8.468 8.468 8.495 -0.027 RESID 100 (S): N 117.781 117.781 115.950 1.831 RESID 100 (S): HA 4.452 4.452 4.508 -0.056 RESID 100 (S): C 174.555 174.555 175.768 -1.213 RESID 100 (S): CA 58.036 58.036 57.678 0.358 RESID 100 (S): CB 64.139 64.139 64.163 -0.024 RESID 100 (S): H 8.507 8.507 8.649 -0.142 RESID 101 (A): N 126.090 126.090 125.052 1.038 RESID 101 (A): HA 4.270 4.270 4.114 0.156 RESID 101 (A): C 178.046 178.046 177.897 0.149 RESID 101 (A): CA 53.270 53.270 53.983 -0.713 RESID 101 (A): CB 19.032 19.032 18.123 0.909 RESID 101 (A): H 8.529 8.529 8.725 -0.196 RESID 102 (A): N 121.750 121.750 119.475 2.275 RESID 102 (A): HA 4.227 4.227 4.534 -0.307 RESID 102 (A): C 178.253 178.253 177.964 0.289 RESID 102 (A): CA 52.995 52.995 52.835 0.160 RESID 102 (A): CB 19.078 19.078 19.557 -0.479 RESID 102 (A): H 8.219 8.219 7.890 0.329 RESID 103 (E): N 118.819 118.819 117.154 1.665 RESID 103 (E): HA 4.202 4.202 4.532 -0.330 RESID 103 (E): C 176.515 176.515 177.408 -0.893 RESID 103 (E): CA 56.669 56.669 55.988 0.681 RESID 103 (E): CB 30.162 30.162 30.346 -0.184 RESID 103 (E): H 8.100 8.100 7.733 0.367 RESID 104 (M): N 120.178 120.178 120.190 -0.012 RESID 104 (M): HA 4.332 4.332 4.002 0.330 RESID 104 (M): C 175.861 175.861 175.933 -0.072 RESID 104 (M): CA 55.869 55.869 57.595 -1.726 RESID 104 (M): CB 32.993 32.993 32.134 0.859 RESID 104 (M): H 8.086 8.086 8.012 0.074 RESID 105 (Y): N 120.369 120.369 115.180 5.189 RESID 105 (Y): HA 4.652 4.652 4.687 -0.035 RESID 105 (Y): C 175.318 175.318 176.850 -1.532 RESID 105 (Y): CA 57.585 57.585 57.558 0.027 RESID 105 (Y): CB 38.891 38.891 38.461 0.430 RESID 105 (Y): H 8.137 8.137 7.606 0.531 N HA C CA CB H RESID 4 (N): 1.793 0.062 1.629 0.824 0.028 0.162 RESID 5 (V): 2.150 -0.564 2.625 4.670 -3.018 1.141 RESID 6 (T): -0.855 0.137 1.107 -0.996 0.793 1.077 RESID 7 (N): 2.498 0.010 1.890 -1.133 -0.384 0.126 RESID 8 (K): 0.854 -0.089 2.880 2.100 -0.755 0.467 RESID 9 (T): -0.285 0.093 1.018 0.176 -0.202 0.411 RESID 10 (D): -2.999 0.083 -2.836 -1.058 -1.903 -0.035 RESID 11 (P): ----- -0.197 2.111 1.026 0.152 ----- RESID 12 (R): 1.792 -0.543 3.899 3.015 -0.161 0.126 RESID 13 (S): 3.076 -0.467 -0.167 0.952 -1.436 0.261 RESID 14 (M): 4.165 -0.277 2.825 1.587 -1.484 0.464 RESID 15 (N): 3.790 -0.310 -3.523 0.998 -1.527 0.414 RESID 16 (S): -7.715 -0.283 -1.657 -1.442 -0.326 -0.516 RESID 17 (R): 1.201 0.225 -0.076 -0.548 -0.871 -0.129 RESID 18 (V): 0.187 0.024 0.591 -0.177 0.374 0.307 RESID 19 (F): -3.052 0.101 -1.531 1.784 -0.873 -0.074 RESID 20 (I): -0.355 -0.236 -1.118 -0.731 0.345 -0.016 RESID 21 (G): 2.439 ----- -0.495 0.917 ----- 0.306 RESID 22 (N): 0.674 0.147 -0.360 -0.663 0.391 -1.264 RESID 23 (L): 0.834 -0.350 0.584 -2.192 1.223 -0.414 RESID 24 (N): 1.476 0.442 0.282 -1.922 -2.998 0.088 RESID 25 (T): 1.333 0.100 0.195 1.339 -1.942 0.297 RESID 26 (L): 1.311 -0.171 1.381 0.421 -0.848 -0.352 RESID 27 (V): 1.281 -0.144 -0.953 0.742 0.940 -0.538 RESID 28 (V): 1.294 -0.118 -0.618 0.999 -1.138 0.970 RESID 29 (K): 0.006 0.053 2.008 -0.835 0.528 1.322 RESID 30 (K): 2.003 -0.256 -0.567 1.391 0.595 0.256 RESID 31 (S): 1.761 -0.486 2.564 2.063 -1.232 0.416 RESID 32 (D): -0.036 -0.204 -0.295 0.811 0.115 -0.769 RESID 33 (V): -0.695 -0.449 1.428 1.284 -0.247 -0.194 RESID 34 (E): 2.536 -0.420 2.505 3.046 0.312 0.636 RESID 35 (A): 1.252 -0.400 2.346 2.763 -2.156 0.180 RESID 36 (I): -0.518 -0.492 2.351 2.012 0.294 0.175 RESID 37 (F): -3.634 -0.499 2.359 4.081 -3.507 0.755 RESID 38 (S): 6.420 0.089 -0.048 1.792 -0.122 0.160 RESID 39 (K): 1.696 -0.204 0.642 0.636 -0.282 -1.020 RESID 40 (Y): -4.617 -0.300 0.465 1.462 -1.933 -0.604 RESID 41 (G): 1.190 ----- -1.587 -0.776 ----- 0.013 RESID 42 (K): -3.511 -0.391 0.254 2.535 0.274 -0.230 RESID 43 (I): 0.002 -0.307 0.982 -0.514 0.324 0.195 RESID 44 (V): 2.245 -0.173 1.554 1.150 -0.512 -0.155 RESID 45 (G): 1.534 ----- -0.847 -0.797 ----- -0.081 RESID 46 (C): 7.532 -0.335 -0.236 1.154 -3.205 -0.113 RESID 47 (S): 7.916 0.044 -0.290 -0.690 0.270 -0.430 RESID 48 (V): -0.554 -0.085 -0.383 0.990 -1.007 0.349 RESID 49 (H): 7.211 -0.279 0.435 0.717 -1.384 -0.308 RESID 50 (K): 1.298 0.468 -1.997 -0.269 -1.599 -0.409 RESID 51 (G): 1.962 ----- 1.315 -1.093 ----- 0.569 RESID 52 (F): -2.528 -0.397 -1.416 1.113 -0.616 -0.064 RESID 53 (A): 0.469 -0.002 -1.467 -0.783 2.320 0.262 RESID 54 (F): -4.449 -0.016 1.524 -0.185 -0.114 -0.253 RESID 55 (V): -2.660 -0.224 -0.985 0.722 -0.813 -0.338 RESID 56 (Q): 3.541 -0.223 -0.454 0.286 1.305 0.303 RESID 57 (Y): 2.392 0.091 -1.576 1.165 -0.023 -0.089 RESID 58 (V): -1.318 0.210 0.407 0.060 0.869 0.825 RESID 59 (N): -1.319 0.387 -0.653 0.049 2.469 -0.339 RESID 60 (E): 3.148 0.016 0.091 -0.675 0.408 -0.162 RESID 61 (R): -1.563 -0.041 0.744 0.909 0.010 0.817 RESID 62 (N): 0.067 0.008 -1.935 0.246 0.710 -1.156 RESID 63 (A): -3.587 -0.686 -0.549 -0.191 -0.245 -0.661 RESID 64 (R): -3.222 -0.280 1.177 1.443 -0.841 0.678 RESID 65 (A): 1.415 0.095 1.305 0.219 -0.367 0.325 RESID 66 (A): 4.888 -1.606 -0.035 0.234 -0.007 0.070 RESID 67 (V): -1.297 -0.473 1.370 0.556 0.295 -0.777 RESID 68 (A): -1.463 -0.297 2.851 1.611 -1.181 0.162 RESID 69 (G): -2.746 ----- 0.207 0.643 ----- 0.809 RESID 70 (E): -2.991 0.184 1.215 -0.626 -0.308 -0.142 RESID 71 (D): -2.215 -0.035 0.920 1.391 0.387 0.483 RESID 72 (G): -0.211 ----- 0.159 0.560 ----- -0.123 RESID 73 (R): 3.506 -0.340 0.115 1.725 -0.563 0.228 RESID 74 (M): 3.146 -0.244 0.618 -0.226 -1.599 0.277 RESID 75 (I): 1.960 -0.096 -0.243 -1.057 -0.713 -0.362 RESID 76 (A): 4.482 0.000 -0.507 -1.147 0.131 0.583 RESID 77 (G): -0.106 ----- 0.064 0.835 ----- 0.118 RESID 78 (Q): 0.345 0.010 -0.176 0.041 -1.063 -0.161 RESID 79 (V): 1.931 -0.949 0.685 1.388 -0.925 0.135 RESID 80 (L): 6.003 -0.615 1.195 3.908 -0.282 0.831 RESID 81 (D): 1.756 0.095 -0.695 0.144 1.210 -0.587 RESID 82 (I): -3.263 0.518 -0.794 -1.077 1.431 0.574 RESID 83 (N): -6.070 -0.109 0.876 0.926 0.780 -0.049 RESID 84 (L): 1.041 0.343 2.439 0.240 -1.249 0.559 RESID 85 (A): 0.089 -0.309 1.300 2.146 -1.163 0.968 RESID 86 (A): -2.288 -0.008 -0.516 -0.224 0.035 0.505 RESID 87 (E): -0.520 0.112 -2.319 -0.169 -0.087 0.215 RESID 88 (P): ----- -0.141 0.533 -0.480 -0.534 ----- RESID 89 (K): 0.721 -0.300 1.625 0.749 0.515 -0.448 RESID 90 (V): -0.166 -0.358 0.448 2.532 -1.589 0.618 RESID 91 (N): -2.509 -0.066 0.041 -0.405 -0.314 -0.232 RESID 92 (R): 4.608 0.192 1.155 0.071 2.712 -0.402 RESID 93 (G): 5.302 ----- -1.053 0.531 ----- 0.258 RESID 94 (K): 3.970 0.276 1.058 -1.953 1.768 -0.244 RESID 95 (A): 6.851 -0.258 0.976 0.820 -1.006 0.720 RESID 96 (G): 2.247 ----- -0.466 -1.055 ----- -0.257 RESID 97 (V): 2.405 -0.055 0.088 -0.871 -0.035 -0.034 RESID 98 (K): 6.307 -0.328 0.953 1.221 -1.849 0.723 RESID 99 (R): 3.410 -0.057 -0.194 0.216 -0.156 -0.027 RESID 100 (S): 1.831 -0.056 -1.213 0.358 -0.024 -0.142 RESID 101 (A): 1.038 0.156 0.149 -0.713 0.909 -0.196 RESID 102 (A): 2.275 -0.307 0.289 0.160 -0.479 0.329 RESID 103 (E): 1.665 -0.330 -0.893 0.681 -0.184 0.367 RESID 104 (M): -0.012 0.330 -0.072 -1.726 0.859 0.074 RESID 105 (Y): 5.189 -0.035 -1.532 0.027 0.430 0.531 DATA CS_STAT_INFO N RMS: 3.089 ppm Count: 100 Average Difference: -0.914 +/- 2.965 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 112 Average Difference: 0.081 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.378 ppm Count: 103 Average Difference: -0.294 +/- 1.353 ppm DATA CS_STAT_INFO CA RMS: 1.379 ppm Count: 103 Average Difference: -0.499 +/- 1.292 ppm DATA CS_STAT_INFO CB RMS: 1.178 ppm Count: 94 Average Difference: 0.303 +/- 1.145 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 100 Average Difference: -0.101 +/- 0.493 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.564 4.564 4.426 0.138 RESID 3 (S): C 173.407 173.407 174.703 -1.296 RESID 3 (S): CA 58.309 58.309 57.796 0.513 RESID 3 (S): CB 63.980 63.980 63.695 0.285 RESID 4 (N): N 120.204 120.204 118.938 1.266 RESID 4 (N): HA 5.217 5.217 5.091 0.126 RESID 4 (N): C 176.242 176.242 173.978 2.264 RESID 4 (N): CA 53.035 53.035 51.780 1.255 RESID 4 (N): CB 38.715 38.715 38.323 0.392 RESID 4 (N): H 8.783 8.783 8.597 0.186 RESID 5 (V): N 122.598 122.598 120.910 1.688 RESID 5 (V): HA 3.770 3.770 4.308 -0.538 RESID 5 (V): C 177.222 177.222 175.366 1.856 RESID 5 (V): CA 65.806 65.806 61.607 4.199 RESID 5 (V): CB 30.855 30.855 33.446 -2.591 RESID 5 (V): H 8.326 8.326 7.710 0.616 RESID 6 (T): N 118.450 118.450 115.709 2.741 RESID 6 (T): HA 4.682 4.682 4.535 0.147 RESID 6 (T): C 174.349 174.349 173.165 1.184 RESID 6 (T): CA 60.542 60.542 61.500 -0.958 RESID 6 (T): CB 69.771 69.771 69.355 0.417 RESID 6 (T): H 9.391 9.391 8.448 0.943 RESID 7 (N): N 120.847 120.847 119.572 1.275 RESID 7 (N): HA 4.555 4.555 4.598 -0.043 RESID 7 (N): C 176.863 176.863 175.150 1.713 RESID 7 (N): CA 51.909 51.909 52.781 -0.872 RESID 7 (N): CB 38.059 38.059 38.443 -0.384 RESID 7 (N): H 7.970 7.970 7.903 0.067 RESID 8 (K): N 121.736 121.736 119.890 1.846 RESID 8 (K): HA 4.254 4.254 4.366 -0.112 RESID 8 (K): C 180.141 180.141 177.299 2.842 RESID 8 (K): CA 58.221 58.221 55.742 2.479 RESID 8 (K): CB 32.290 32.290 32.995 -0.705 RESID 8 (K): H 8.577 8.577 8.203 0.374 RESID 9 (T): N 110.800 110.800 109.941 0.859 RESID 9 (T): HA 4.467 4.467 4.377 0.090 RESID 9 (T): C 174.484 174.484 173.519 0.965 RESID 9 (T): CA 61.242 61.242 61.067 0.175 RESID 9 (T): CB 69.009 69.009 69.430 -0.421 RESID 9 (T): H 8.695 8.695 8.273 0.422 RESID 10 (D): N 120.937 120.937 123.501 -2.564 RESID 10 (D): HA 4.823 4.823 4.780 0.043 RESID 10 (D): C 173.945 173.945 176.776 -2.831 RESID 10 (D): CA 52.486 52.486 53.197 -0.710 RESID 10 (D): CB 39.550 39.550 41.513 -1.963 RESID 10 (D): H 7.908 7.908 7.975 -0.067 RESID 11 (P): HA 4.150 4.150 4.407 -0.257 RESID 11 (P): C 178.420 178.420 176.420 2.000 RESID 11 (P): CA 66.213 66.213 64.648 1.565 RESID 11 (P): CB 32.155 32.155 32.006 0.149 RESID 12 (R): N 116.349 116.349 114.090 2.259 RESID 12 (R): HA 4.095 4.095 4.834 -0.739 RESID 12 (R): C 180.445 180.445 175.917 4.528 RESID 12 (R): CA 59.571 59.571 56.184 3.387 RESID 12 (R): CB 29.235 29.235 29.610 -0.375 RESID 12 (R): H 7.944 7.944 7.949 -0.005 RESID 13 (S): N 119.401 119.401 114.454 4.947 RESID 13 (S): HA 4.053 4.053 4.792 -0.739 RESID 13 (S): C 175.325 175.325 175.619 -0.294 RESID 13 (S): CA 61.500 61.500 58.394 3.106 RESID 13 (S): CB 61.798 61.798 64.027 -2.229 RESID 13 (S): H 8.152 8.152 7.801 0.351 RESID 14 (M): N 120.254 120.254 118.121 2.133 RESID 14 (M): HA 4.090 4.090 4.338 -0.248 RESID 14 (M): C 178.575 178.575 176.006 2.569 RESID 14 (M): CA 58.317 58.317 57.408 0.909 RESID 14 (M): CB 31.466 31.466 32.949 -1.483 RESID 14 (M): H 8.241 8.241 7.909 0.332 RESID 15 (N): N 115.299 115.299 112.052 3.247 RESID 15 (N): HA 4.626 4.626 4.807 -0.181 RESID 15 (N): C 172.554 172.554 175.874 -3.320 RESID 15 (N): CA 54.060 54.060 53.242 0.819 RESID 15 (N): CB 38.796 38.796 39.068 -0.272 RESID 15 (N): H 7.962 7.962 8.259 -0.297 RESID 16 (S): N 106.079 106.079 113.495 -7.416 RESID 16 (S): HA 4.500 4.500 4.731 -0.231 RESID 16 (S): C 172.120 172.120 173.619 -1.499 RESID 16 (S): CA 56.814 56.814 57.884 -1.070 RESID 16 (S): CB 63.439 63.439 63.672 -0.233 RESID 16 (S): H 7.249 7.249 8.318 -1.069 RESID 17 (R): N 123.335 123.335 121.852 1.483 RESID 17 (R): HA 5.585 5.585 5.178 0.407 RESID 17 (R): C 174.490 174.490 174.792 -0.302 RESID 17 (R): CA 54.364 54.364 55.004 -0.640 RESID 17 (R): CB 32.858 32.858 33.943 -1.085 RESID 17 (R): H 7.400 7.400 7.670 -0.270 RESID 18 (V): N 122.241 122.241 122.392 -0.151 RESID 18 (V): HA 4.717 4.717 4.660 0.057 RESID 18 (V): C 174.862 174.862 174.299 0.563 RESID 18 (V): CA 60.723 60.723 60.918 -0.195 RESID 18 (V): CB 34.281 34.281 33.466 0.815 RESID 18 (V): H 9.264 9.264 9.009 0.255 RESID 19 (F): N 125.933 125.933 129.518 -3.585 RESID 19 (F): HA 4.466 4.466 4.088 0.378 RESID 19 (F): C 171.966 171.966 173.347 -1.381 RESID 19 (F): CA 57.123 57.123 55.171 1.952 RESID 19 (F): CB 40.945 40.945 41.348 -0.403 RESID 19 (F): H 9.162 9.162 9.213 -0.051 RESID 20 (I): N 126.425 126.425 127.338 -0.913 RESID 20 (I): HA 3.869 3.869 4.112 -0.243 RESID 20 (I): C 173.048 173.048 174.159 -1.111 RESID 20 (I): CA 59.330 59.330 60.040 -0.710 RESID 20 (I): CB 39.035 39.035 38.797 0.238 RESID 20 (I): H 7.723 7.723 8.099 -0.376 RESID 21 (G): N 113.255 113.255 111.310 1.945 RESID 21 (G): C 173.768 173.768 174.405 -0.637 RESID 21 (G): CA 43.930 43.930 43.062 0.868 RESID 21 (G): H 8.498 8.498 8.299 0.199 RESID 22 (N): N 116.172 116.172 115.455 0.717 RESID 22 (N): HA 4.429 4.429 4.283 0.146 RESID 22 (N): C 174.204 174.204 174.673 -0.469 RESID 22 (N): CA 53.518 53.518 54.209 -0.691 RESID 22 (N): CB 38.775 38.775 38.446 0.329 RESID 22 (N): H 7.227 7.227 8.449 -1.222 RESID 23 (L): N 119.429 119.429 119.097 0.332 RESID 23 (L): HA 3.943 3.943 4.312 -0.369 RESID 23 (L): C 176.550 176.550 177.074 -0.524 RESID 23 (L): CA 52.577 52.577 54.775 -2.197 RESID 23 (L): CB 44.368 44.368 43.307 1.060 RESID 23 (L): H 7.110 7.110 7.409 -0.299 RESID 24 (N): N 122.292 122.292 122.581 -0.289 RESID 24 (N): HA 5.072 5.072 4.492 0.580 RESID 24 (N): C 175.830 175.830 175.647 0.183 RESID 24 (N): CA 51.501 51.501 55.552 -4.051 RESID 24 (N): CB 35.591 35.591 38.273 -2.682 RESID 24 (N): H 8.975 8.975 8.937 0.038 RESID 25 (T): N 118.371 118.371 108.740 9.631 RESID 25 (T): HA 4.411 4.411 3.927 0.484 RESID 25 (T): C 175.285 175.285 174.288 0.997 RESID 25 (T): CA 63.453 63.453 63.959 -0.506 RESID 25 (T): CB 67.150 67.150 66.962 0.188 RESID 25 (T): H 8.466 8.466 8.371 0.095 RESID 26 (L): N 121.017 121.017 118.253 2.764 RESID 26 (L): HA 4.207 4.207 4.459 -0.252 RESID 26 (L): C 178.243 178.243 177.670 0.573 RESID 26 (L): CA 56.739 56.739 56.331 0.408 RESID 26 (L): CB 41.132 41.132 42.564 -1.432 RESID 26 (L): H 7.583 7.583 8.096 -0.513 RESID 27 (V): N 115.968 115.968 115.833 0.135 RESID 27 (V): HA 4.025 4.025 4.204 -0.179 RESID 27 (V): C 175.199 175.199 175.624 -0.425 RESID 27 (V): CA 63.209 63.209 63.420 -0.212 RESID 27 (V): CB 35.182 35.182 34.005 1.177 RESID 27 (V): H 6.846 6.846 8.759 -1.913 RESID 28 (V): N 121.753 121.753 120.779 0.974 RESID 28 (V): HA 3.867 3.867 4.169 -0.302 RESID 28 (V): C 174.351 174.351 174.531 -0.180 RESID 28 (V): CA 63.180 63.180 62.471 0.709 RESID 28 (V): CB 32.045 32.045 33.383 -1.338 RESID 28 (V): H 8.389 8.389 7.511 0.878 RESID 29 (K): N 124.108 124.108 119.807 4.301 RESID 29 (K): HA 4.628 4.628 4.610 0.018 RESID 29 (K): C 177.958 177.958 175.993 1.965 RESID 29 (K): CA 53.660 53.660 54.702 -1.042 RESID 29 (K): CB 34.456 34.456 33.695 0.761 RESID 29 (K): H 8.929 8.929 7.924 1.005 RESID 30 (K): N 123.352 123.352 121.464 1.888 RESID 30 (K): HA 3.663 3.663 4.011 -0.348 RESID 30 (K): C 177.638 177.638 178.134 -0.496 RESID 30 (K): CA 61.400 61.400 59.176 2.224 RESID 30 (K): CB 32.656 32.656 32.157 0.499 RESID 30 (K): H 8.994 8.994 8.758 0.236 RESID 31 (S): N 111.491 111.491 112.715 -1.224 RESID 31 (S): HA 4.175 4.175 4.347 -0.172 RESID 31 (S): C 177.616 177.616 174.821 2.795 RESID 31 (S): CA 61.402 61.402 59.824 1.578 RESID 31 (S): CB 61.541 61.541 62.984 -1.443 RESID 31 (S): H 8.686 8.686 8.456 0.230 RESID 32 (D): N 122.114 122.114 122.187 -0.073 RESID 32 (D): HA 4.524 4.524 4.722 -0.198 RESID 32 (D): C 178.193 178.193 178.446 -0.253 RESID 32 (D): CA 57.195 57.195 56.398 0.797 RESID 32 (D): CB 41.813 41.813 41.276 0.537 RESID 32 (D): H 7.147 7.147 7.687 -0.540 RESID 33 (V): N 120.064 120.064 120.919 -0.855 RESID 33 (V): HA 3.468 3.468 3.874 -0.406 RESID 33 (V): C 178.623 178.623 177.020 1.603 RESID 33 (V): CA 67.337 67.337 66.362 0.975 RESID 33 (V): CB 31.296 31.296 31.998 -0.702 RESID 33 (V): H 7.939 7.939 8.166 -0.227 RESID 34 (E): N 118.713 118.713 116.658 2.055 RESID 34 (E): HA 3.759 3.759 4.140 -0.381 RESID 34 (E): C 178.700 178.700 176.206 2.494 RESID 34 (E): CA 60.503 60.503 57.671 2.832 RESID 34 (E): CB 29.330 29.330 29.220 0.110 RESID 34 (E): H 8.641 8.641 8.051 0.590 RESID 35 (A): N 121.519 121.519 120.136 1.383 RESID 35 (A): HA 4.150 4.150 4.551 -0.401 RESID 35 (A): C 180.482 180.482 178.223 2.259 RESID 35 (A): CA 55.542 55.542 52.750 2.792 RESID 35 (A): CB 18.057 18.057 20.312 -2.255 RESID 35 (A): H 7.818 7.818 7.585 0.233 RESID 36 (I): N 117.410 117.410 118.011 -0.601 RESID 36 (I): HA 3.668 3.668 4.156 -0.488 RESID 36 (I): C 178.664 178.664 176.246 2.418 RESID 36 (I): CA 64.790 64.790 62.709 2.081 RESID 36 (I): CB 39.785 39.785 39.389 0.396 RESID 36 (I): H 7.778 7.778 7.607 0.171 RESID 37 (F): N 113.502 113.502 117.140 -3.638 RESID 37 (F): HA 4.363 4.363 4.853 -0.490 RESID 37 (F): C 179.622 179.622 177.247 2.375 RESID 37 (F): CA 62.703 62.703 58.455 4.248 RESID 37 (F): CB 37.184 37.184 40.466 -3.282 RESID 37 (F): H 8.587 8.587 7.830 0.757 RESID 38 (S): N 122.010 122.010 116.033 5.977 RESID 38 (S): HA 4.819 4.819 4.724 0.095 RESID 38 (S): C 175.438 175.438 176.025 -0.587 RESID 38 (S): CA 61.462 61.462 60.095 1.367 RESID 38 (S): CB 62.737 62.737 62.758 -0.021 RESID 38 (S): H 8.827 8.827 8.770 0.057 RESID 39 (K): N 119.345 119.345 118.455 0.890 RESID 39 (K): HA 3.967 3.967 4.129 -0.162 RESID 39 (K): C 177.063 177.063 176.475 0.588 RESID 39 (K): CA 58.259 58.259 58.194 0.065 RESID 39 (K): CB 31.562 31.562 31.671 -0.108 RESID 39 (K): H 7.057 7.057 8.291 -1.234 RESID 40 (Y): N 114.420 114.420 118.159 -3.739 RESID 40 (Y): HA 4.281 4.281 4.536 -0.255 RESID 40 (Y): C 174.841 174.841 174.099 0.742 RESID 40 (Y): CA 58.856 58.856 57.356 1.500 RESID 40 (Y): CB 38.361 38.361 40.371 -2.010 RESID 40 (Y): H 6.956 6.956 7.628 -0.672 RESID 41 (G): N 106.506 106.506 104.354 2.152 RESID 41 (G): C 170.572 170.572 172.424 -1.852 RESID 41 (G): CA 44.571 44.571 44.987 -0.416 RESID 41 (G): H 7.430 7.430 7.228 0.202 RESID 42 (K): N 117.771 117.771 121.306 -3.535 RESID 42 (K): HA 4.201 4.201 4.592 -0.391 RESID 42 (K): C 176.535 176.535 176.255 0.280 RESID 42 (K): CA 57.132 57.132 54.630 2.502 RESID 42 (K): CB 32.956 32.956 32.569 0.387 RESID 42 (K): H 8.037 8.037 8.363 -0.326 RESID 43 (I): N 127.134 127.134 127.569 -0.435 RESID 43 (I): HA 4.026 4.026 4.434 -0.408 RESID 43 (I): C 176.992 176.992 176.006 0.986 RESID 43 (I): CA 61.396 61.396 61.693 -0.297 RESID 43 (I): CB 38.867 38.867 38.530 0.337 RESID 43 (I): H 8.720 8.720 8.572 0.148 RESID 44 (V): N 121.988 121.988 119.596 2.392 RESID 44 (V): HA 4.368 4.368 4.578 -0.210 RESID 44 (V): C 176.854 176.854 175.429 1.425 RESID 44 (V): CA 61.885 61.885 60.606 1.278 RESID 44 (V): CB 32.472 32.472 32.761 -0.290 RESID 44 (V): H 8.707 8.707 9.005 -0.298 RESID 45 (G): N 109.497 109.497 108.818 0.679 RESID 45 (G): C 171.265 171.265 171.572 -0.307 RESID 45 (G): CA 45.017 45.017 45.831 -0.815 RESID 45 (G): H 7.541 7.541 7.556 -0.015 RESID 46 (C): N 124.565 124.565 122.165 2.400 RESID 46 (C): HA 5.011 5.011 5.229 -0.218 RESID 46 (C): C 172.072 172.072 172.337 -0.265 RESID 46 (C): CA 57.984 57.984 57.244 0.740 RESID 46 (C): CB 28.329 28.329 30.357 -2.028 RESID 46 (C): H 8.983 8.983 8.575 0.408 RESID 47 (S): N 122.911 122.911 119.677 3.234 RESID 47 (S): HA 4.906 4.906 4.808 0.098 RESID 47 (S): C 171.848 171.848 171.644 0.204 RESID 47 (S): CA 56.487 56.487 57.287 -0.800 RESID 47 (S): CB 65.679 65.679 65.763 -0.084 RESID 47 (S): H 8.568 8.568 9.152 -0.584 RESID 48 (V): N 121.488 121.488 120.262 1.226 RESID 48 (V): HA 4.142 4.142 4.159 -0.017 RESID 48 (V): C 173.990 173.990 174.574 -0.584 RESID 48 (V): CA 62.247 62.247 60.974 1.273 RESID 48 (V): CB 33.867 33.867 35.092 -1.225 RESID 48 (V): H 8.588 8.588 8.355 0.233 RESID 49 (H): N 130.227 130.227 124.189 6.038 RESID 49 (H): HA 4.409 4.409 4.640 -0.231 RESID 49 (H): C 173.949 173.949 173.732 0.217 RESID 49 (H): CA 54.666 54.666 54.031 0.635 RESID 49 (H): CB 31.118 31.118 32.475 -1.357 RESID 49 (H): H 8.380 8.380 8.474 -0.094 RESID 50 (K): N 121.171 121.171 119.721 1.450 RESID 50 (K): HA 4.434 4.434 4.004 0.430 RESID 50 (K): C 175.527 175.527 177.465 -1.938 RESID 50 (K): CA 55.918 55.918 56.105 -0.187 RESID 50 (K): CB 30.421 30.421 32.163 -1.742 RESID 50 (K): H 7.717 7.717 8.156 -0.439 RESID 51 (G): N 113.993 113.993 111.831 2.162 RESID 51 (G): C 174.252 174.252 172.947 1.305 RESID 51 (G): CA 45.407 45.407 46.450 -1.043 RESID 51 (G): H 9.404 9.404 8.877 0.527 RESID 52 (F): N 112.326 112.326 114.438 -2.112 RESID 52 (F): HA 5.292 5.292 5.568 -0.276 RESID 52 (F): C 171.605 171.605 172.980 -1.375 RESID 52 (F): CA 55.254 55.254 54.499 0.755 RESID 52 (F): CB 41.041 41.041 41.284 -0.243 RESID 52 (F): H 7.006 7.006 7.118 -0.112 RESID 53 (A): N 119.722 119.722 119.282 0.440 RESID 53 (A): HA 4.808 4.808 4.886 -0.078 RESID 53 (A): C 173.029 173.029 174.564 -1.535 RESID 53 (A): CA 50.296 50.296 50.992 -0.696 RESID 53 (A): CB 24.799 24.799 22.539 2.260 RESID 53 (A): H 8.677 8.677 8.712 -0.035 RESID 54 (F): N 112.104 112.104 116.036 -3.932 RESID 54 (F): HA 5.580 5.580 5.653 -0.073 RESID 54 (F): C 175.794 175.794 174.263 1.531 RESID 54 (F): CA 56.714 56.714 57.108 -0.394 RESID 54 (F): CB 44.286 44.286 44.623 -0.337 RESID 54 (F): H 8.797 8.797 9.043 -0.246 RESID 55 (V): N 118.542 118.542 120.775 -2.233 RESID 55 (V): HA 4.213 4.213 4.443 -0.230 RESID 55 (V): C 172.806 172.806 173.742 -0.936 RESID 55 (V): CA 61.928 61.928 61.161 0.767 RESID 55 (V): CB 34.920 34.920 35.947 -1.027 RESID 55 (V): H 8.295 8.295 8.759 -0.464 RESID 56 (Q): N 128.473 128.473 124.414 4.059 RESID 56 (Q): HA 4.570 4.570 4.780 -0.210 RESID 56 (Q): C 173.893 173.893 174.325 -0.432 RESID 56 (Q): CA 54.264 54.264 54.017 0.247 RESID 56 (Q): CB 32.070 32.070 30.996 1.074 RESID 56 (Q): H 9.263 9.263 8.910 0.353 RESID 57 (Y): N 127.679 127.679 125.298 2.381 RESID 57 (Y): HA 5.287 5.287 5.283 0.004 RESID 57 (Y): C 175.609 175.609 177.031 -1.422 RESID 57 (Y): CA 58.668 58.668 57.310 1.357 RESID 57 (Y): CB 40.034 40.034 40.164 -0.130 RESID 57 (Y): H 8.928 8.928 8.989 -0.061 RESID 58 (V): N 116.710 116.710 117.791 -1.081 RESID 58 (V): HA 4.115 4.115 3.893 0.222 RESID 58 (V): C 175.859 175.859 174.726 1.133 RESID 58 (V): CA 64.058 64.058 64.468 -0.410 RESID 58 (V): CB 33.013 33.013 32.188 0.825 RESID 58 (V): H 9.479 9.479 8.684 0.795 RESID 59 (N): N 112.455 112.455 112.815 -0.360 RESID 59 (N): HA 5.159 5.159 4.822 0.337 RESID 59 (N): C 174.482 174.482 175.295 -0.813 RESID 59 (N): CA 51.942 51.942 51.774 0.168 RESID 59 (N): CB 42.192 42.192 40.300 1.892 RESID 59 (N): H 7.218 7.218 7.506 -0.288 RESID 60 (E): N 124.337 124.337 121.356 2.981 RESID 60 (E): HA 4.319 4.319 4.238 0.081 RESID 60 (E): C 178.201 178.201 178.173 0.028 RESID 60 (E): CA 58.740 58.740 59.717 -0.977 RESID 60 (E): CB 30.357 30.357 29.966 0.391 RESID 60 (E): H 8.808 8.808 9.002 -0.194 RESID 61 (R): N 118.265 118.265 119.692 -1.427 RESID 61 (R): HA 3.997 3.997 4.015 -0.018 RESID 61 (R): C 179.340 179.340 178.615 0.725 RESID 61 (R): CA 59.479 59.479 58.654 0.825 RESID 61 (R): CB 29.354 29.354 29.282 0.072 RESID 61 (R): H 8.630 8.630 7.919 0.711 RESID 62 (N): N 118.081 118.081 117.992 0.089 RESID 62 (N): HA 4.280 4.280 4.234 0.046 RESID 62 (N): C 174.851 174.851 176.695 -1.844 RESID 62 (N): CA 56.452 56.452 56.144 0.308 RESID 62 (N): CB 39.018 39.018 38.185 0.833 RESID 62 (N): H 7.785 7.785 8.999 -1.214 RESID 63 (A): N 119.543 119.543 122.886 -3.343 RESID 63 (A): HA 3.756 3.756 4.478 -0.722 RESID 63 (A): C 178.861 178.861 179.550 -0.689 RESID 63 (A): CA 54.961 54.961 55.000 -0.039 RESID 63 (A): CB 18.540 18.540 18.753 -0.212 RESID 63 (A): H 6.779 6.779 7.304 -0.525 RESID 64 (R): N 114.965 114.965 117.450 -2.485 RESID 64 (R): HA 3.842 3.842 4.053 -0.211 RESID 64 (R): C 179.775 179.775 178.539 1.236 RESID 64 (R): CA 60.190 60.190 57.665 2.525 RESID 64 (R): CB 29.313 29.313 29.466 -0.153 RESID 64 (R): H 8.755 8.755 8.373 0.382 RESID 65 (A): N 123.704 123.704 121.607 2.097 RESID 65 (A): HA 4.130 4.130 4.031 0.099 RESID 65 (A): C 179.560 179.560 178.379 1.181 RESID 65 (A): CA 54.979 54.979 54.739 0.240 RESID 65 (A): CB 17.892 17.892 18.186 -0.294 RESID 65 (A): H 7.823 7.823 7.507 0.316 RESID 66 (A): N 123.797 123.797 118.937 4.860 RESID 66 (A): HA 2.076 2.076 3.708 -1.632 RESID 66 (A): C 179.259 179.259 179.361 -0.102 RESID 66 (A): CA 54.288 54.288 54.086 0.202 RESID 66 (A): CB 19.275 19.275 19.279 -0.004 RESID 66 (A): H 7.545 7.545 7.475 0.070 RESID 67 (V): N 116.549 116.549 118.069 -1.520 RESID 67 (V): HA 3.354 3.354 3.822 -0.468 RESID 67 (V): C 177.744 177.744 176.542 1.202 RESID 67 (V): CA 66.533 66.533 66.078 0.455 RESID 67 (V): CB 31.969 31.969 31.701 0.268 RESID 67 (V): H 7.619 7.619 8.513 -0.894 RESID 68 (A): N 118.193 118.193 119.463 -1.270 RESID 68 (A): HA 4.127 4.127 4.456 -0.329 RESID 68 (A): C 180.748 180.748 177.933 2.815 RESID 68 (A): CA 54.361 54.361 52.875 1.486 RESID 68 (A): CB 18.128 18.128 19.326 -1.198 RESID 68 (A): H 7.550 7.550 7.451 0.099 RESID 69 (G): N 103.773 103.773 106.197 -2.424 RESID 69 (G): C 175.626 175.626 175.383 0.243 RESID 69 (G): CA 46.126 46.126 45.362 0.764 RESID 69 (G): H 8.140 8.140 7.322 0.819 RESID 70 (E): N 114.547 114.547 117.671 -3.124 RESID 70 (E): HA 4.636 4.636 4.462 0.174 RESID 70 (E): C 176.391 176.391 175.185 1.206 RESID 70 (E): CA 55.159 55.159 55.829 -0.670 RESID 70 (E): CB 31.265 31.265 31.547 -0.282 RESID 70 (E): H 7.654 7.654 7.844 -0.190 RESID 71 (D): N 118.202 118.202 120.438 -2.236 RESID 71 (D): HA 4.287 4.287 4.331 -0.044 RESID 71 (D): C 178.698 178.698 177.770 0.928 RESID 71 (D): CA 57.531 57.531 56.084 1.448 RESID 71 (D): CB 41.371 41.371 40.979 0.392 RESID 71 (D): H 8.020 8.020 7.571 0.449 RESID 72 (G): N 114.301 114.301 114.623 -0.322 RESID 72 (G): C 173.791 173.791 173.626 0.165 RESID 72 (G): CA 45.759 45.759 45.207 0.552 RESID 72 (G): H 8.305 8.305 8.463 -0.158 RESID 73 (R): N 121.994 121.994 118.447 3.547 RESID 73 (R): HA 4.195 4.195 4.545 -0.350 RESID 73 (R): C 175.187 175.187 174.906 0.281 RESID 73 (R): CA 56.502 56.502 54.771 1.731 RESID 73 (R): CB 31.252 31.252 31.844 -0.592 RESID 73 (R): H 7.980 7.980 7.720 0.260 RESID 74 (M): N 125.081 125.081 122.050 3.031 RESID 74 (M): HA 4.823 4.823 5.135 -0.312 RESID 74 (M): C 175.726 175.726 175.164 0.562 RESID 74 (M): CA 55.029 55.029 55.271 -0.242 RESID 74 (M): CB 33.092 33.092 34.508 -1.416 RESID 74 (M): H 8.712 8.712 8.420 0.292 RESID 75 (I): N 127.490 127.490 125.662 1.828 RESID 75 (I): HA 4.382 4.382 4.482 -0.100 RESID 75 (I): C 175.276 175.276 175.494 -0.218 RESID 75 (I): CA 59.804 59.804 60.858 -1.054 RESID 75 (I): CB 40.396 40.396 41.168 -0.772 RESID 75 (I): H 8.589 8.589 8.983 -0.394 RESID 76 (A): N 132.147 132.147 127.479 4.668 RESID 76 (A): HA 4.038 4.038 4.037 0.001 RESID 76 (A): C 177.205 177.205 177.745 -0.540 RESID 76 (A): CA 52.934 52.934 54.126 -1.192 RESID 76 (A): CB 17.148 17.148 17.043 0.105 RESID 76 (A): H 9.547 9.547 8.956 0.591 RESID 77 (G): N 101.695 101.695 101.527 0.168 RESID 77 (G): C 174.205 174.205 174.156 0.049 RESID 77 (G): CA 45.763 45.763 45.029 0.735 RESID 77 (G): H 8.445 8.445 8.254 0.191 RESID 78 (Q): N 119.020 119.020 118.855 0.165 RESID 78 (Q): HA 4.729 4.729 4.768 -0.039 RESID 78 (Q): C 174.046 174.046 174.274 -0.228 RESID 78 (Q): CA 54.195 54.195 54.079 0.116 RESID 78 (Q): CB 31.889 31.889 32.258 -0.368 RESID 78 (Q): H 7.720 7.720 7.832 -0.112 RESID 79 (V): N 123.374 123.374 121.326 2.048 RESID 79 (V): HA 4.012 4.012 4.983 -0.971 RESID 79 (V): C 176.347 176.347 175.640 0.707 RESID 79 (V): CA 62.655 62.655 61.055 1.600 RESID 79 (V): CB 32.084 32.084 33.321 -1.237 RESID 79 (V): H 8.532 8.532 8.371 0.161 RESID 80 (L): N 128.569 128.569 122.416 6.153 RESID 80 (L): HA 4.287 4.287 4.907 -0.620 RESID 80 (L): C 176.521 176.521 175.437 1.084 RESID 80 (L): CA 56.063 56.063 52.341 3.722 RESID 80 (L): CB 42.821 42.821 43.340 -0.519 RESID 80 (L): H 9.014 9.014 8.204 0.810 RESID 81 (D): N 124.359 124.359 122.982 1.377 RESID 81 (D): HA 5.225 5.225 5.158 0.067 RESID 81 (D): C 174.659 174.659 175.412 -0.753 RESID 81 (D): CA 52.955 52.955 54.439 -1.484 RESID 81 (D): CB 42.672 42.672 41.886 0.786 RESID 81 (D): H 7.850 7.850 8.375 -0.525 RESID 82 (I): N 123.155 123.155 124.717 -1.562 RESID 82 (I): HA 5.402 5.402 4.815 0.587 RESID 82 (I): C 174.520 174.520 175.133 -0.613 RESID 82 (I): CA 59.232 59.232 60.329 -1.097 RESID 82 (I): CB 40.963 40.963 39.873 1.090 RESID 82 (I): H 9.086 9.086 8.732 0.354 RESID 83 (N): N 116.417 116.417 122.366 -5.949 RESID 83 (N): HA 4.847 4.847 4.986 -0.139 RESID 83 (N): C 174.565 174.565 173.696 0.869 RESID 83 (N): CA 53.048 53.048 52.178 0.870 RESID 83 (N): CB 43.110 43.110 42.350 0.760 RESID 83 (N): H 8.495 8.495 8.582 -0.087 RESID 84 (L): N 123.786 123.786 121.380 2.406 RESID 84 (L): HA 4.722 4.722 4.614 0.108 RESID 84 (L): C 180.968 180.968 178.472 2.496 RESID 84 (L): CA 56.300 56.300 56.475 -0.175 RESID 84 (L): CB 41.316 41.316 43.574 -2.258 RESID 84 (L): H 9.427 9.427 8.798 0.629 RESID 85 (A): N 127.571 127.571 125.901 1.670 RESID 85 (A): HA 4.048 4.048 4.430 -0.382 RESID 85 (A): C 177.931 177.931 176.745 1.186 RESID 85 (A): CA 56.296 56.296 54.033 2.263 RESID 85 (A): CB 17.953 17.953 19.068 -1.115 RESID 85 (A): H 9.295 9.295 8.444 0.851 RESID 86 (A): N 115.985 115.985 118.394 -2.409 RESID 86 (A): HA 4.411 4.411 4.432 -0.021 RESID 86 (A): C 176.152 176.152 176.735 -0.583 RESID 86 (A): CA 51.772 51.772 52.019 -0.247 RESID 86 (A): CB 19.325 19.325 19.337 -0.012 RESID 86 (A): H 8.657 8.657 8.166 0.491 RESID 87 (E): N 118.975 118.975 119.612 -0.637 RESID 87 (E): HA 4.735 4.735 4.636 0.099 RESID 87 (E): C 171.676 171.676 174.003 -2.327 RESID 87 (E): CA 53.148 53.148 53.343 -0.195 RESID 87 (E): CB 29.916 29.916 30.080 -0.164 RESID 87 (E): H 7.913 7.913 7.847 0.066 RESID 88 (P): HA 4.347 4.347 4.523 -0.176 RESID 88 (P): C 177.303 177.303 176.326 0.977 RESID 88 (P): CA 62.878 62.878 63.304 -0.426 RESID 88 (P): CB 31.902 31.902 32.729 -0.827 RESID 89 (K): N 121.335 121.335 120.173 1.162 RESID 89 (K): HA 4.240 4.240 4.561 -0.321 RESID 89 (K): C 177.689 177.689 175.664 2.025 RESID 89 (K): CA 56.751 56.751 56.058 0.693 RESID 89 (K): CB 33.436 33.436 33.838 -0.402 RESID 89 (K): H 8.020 8.020 8.468 -0.448 RESID 90 (V): N 120.786 120.786 119.230 1.556 RESID 90 (V): HA 3.922 3.922 4.262 -0.340 RESID 90 (V): C 176.169 176.169 175.679 0.490 RESID 90 (V): CA 63.298 63.298 60.737 2.561 RESID 90 (V): CB 32.267 32.267 33.679 -1.412 RESID 90 (V): H 8.232 8.232 7.658 0.574 RESID 91 (N): N 119.214 119.214 120.572 -1.358 RESID 91 (N): HA 4.659 4.659 4.676 -0.017 RESID 91 (N): C 175.172 175.172 175.232 -0.060 RESID 91 (N): CA 53.028 53.028 53.639 -0.611 RESID 91 (N): CB 38.169 38.169 38.924 -0.755 RESID 91 (N): H 8.453 8.453 8.747 -0.294 RESID 92 (R): N 120.709 120.709 117.971 2.738 RESID 92 (R): HA 4.254 4.254 4.167 0.087 RESID 92 (R): C 176.991 176.991 176.501 0.490 RESID 92 (R): CA 56.500 56.500 56.558 -0.058 RESID 92 (R): CB 30.607 30.607 27.906 2.701 RESID 92 (R): H 7.925 7.925 8.150 -0.225 RESID 93 (G): N 110.299 110.299 106.391 3.908 RESID 93 (G): C 174.245 174.245 174.292 -0.047 RESID 93 (G): CA 45.416 45.416 44.825 0.591 RESID 93 (G): H 8.593 8.593 8.685 -0.092 RESID 94 (K): N 120.781 120.781 115.985 4.796 RESID 94 (K): HA 4.294 4.294 3.976 0.318 RESID 94 (K): C 176.524 176.524 174.899 1.625 RESID 94 (K): CA 56.107 56.107 57.472 -1.365 RESID 94 (K): CB 33.140 33.140 31.694 1.446 RESID 94 (K): H 8.126 8.126 8.126 0.000 RESID 95 (A): N 125.012 125.012 118.369 6.643 RESID 95 (A): HA 4.299 4.299 4.646 -0.347 RESID 95 (A): C 178.324 178.324 177.671 0.653 RESID 95 (A): CA 52.801 52.801 51.307 1.494 RESID 95 (A): CB 19.178 19.178 20.481 -1.303 RESID 95 (A): H 8.435 8.435 7.331 1.104 RESID 96 (G): N 108.312 108.312 106.869 1.443 RESID 96 (G): C 174.095 174.095 175.182 -1.087 RESID 96 (G): CA 45.282 45.282 45.322 -0.040 RESID 96 (G): H 8.414 8.414 8.816 -0.402 RESID 97 (V): N 119.818 119.818 119.550 0.268 RESID 97 (V): HA 4.072 4.072 4.021 0.051 RESID 97 (V): C 176.155 176.155 176.404 -0.249 RESID 97 (V): CA 62.344 62.344 63.402 -1.058 RESID 97 (V): CB 32.757 32.757 31.571 1.186 RESID 97 (V): H 7.919 7.919 7.734 0.185 RESID 98 (K): N 125.912 125.912 120.251 5.661 RESID 98 (K): HA 4.333 4.333 4.322 0.011 RESID 98 (K): C 176.426 176.426 176.538 -0.112 RESID 98 (K): CA 56.169 56.169 56.002 0.167 RESID 98 (K): CB 33.048 33.048 32.763 0.285 RESID 98 (K): H 8.466 8.466 7.379 1.087 RESID 99 (R): N 123.544 123.544 120.275 3.269 RESID 99 (R): HA 4.369 4.369 4.626 -0.257 RESID 99 (R): C 176.230 176.230 175.914 0.316 RESID 99 (R): CA 55.994 55.994 55.073 0.921 RESID 99 (R): CB 31.164 31.164 32.136 -0.972 RESID 99 (R): H 8.468 8.468 8.521 -0.053 RESID 100 (S): N 117.781 117.781 115.431 2.350 RESID 100 (S): HA 4.452 4.452 4.562 -0.110 RESID 100 (S): C 174.555 174.555 176.337 -1.782 RESID 100 (S): CA 58.036 58.036 56.836 1.200 RESID 100 (S): CB 64.139 64.139 64.010 0.129 RESID 100 (S): H 8.507 8.507 8.570 -0.063 RESID 101 (A): N 126.090 126.090 127.571 -1.481 RESID 101 (A): HA 4.270 4.270 4.338 -0.068 RESID 101 (A): C 178.046 178.046 177.525 0.521 RESID 101 (A): CA 53.270 53.270 53.924 -0.654 RESID 101 (A): CB 19.032 19.032 18.558 0.474 RESID 101 (A): H 8.529 8.529 9.120 -0.591 RESID 102 (A): N 121.750 121.750 118.916 2.834 RESID 102 (A): HA 4.227 4.227 4.391 -0.164 RESID 102 (A): C 178.253 178.253 177.223 1.030 RESID 102 (A): CA 52.995 52.995 52.671 0.324 RESID 102 (A): CB 19.078 19.078 20.205 -1.127 RESID 102 (A): H 8.219 8.219 7.466 0.753 RESID 103 (E): N 118.819 118.819 117.126 1.693 RESID 103 (E): HA 4.202 4.202 4.464 -0.262 RESID 103 (E): C 176.515 176.515 176.854 -0.339 RESID 103 (E): CA 56.669 56.669 56.147 0.522 RESID 103 (E): CB 30.162 30.162 30.262 -0.100 RESID 103 (E): H 8.100 8.100 7.765 0.335 RESID 104 (M): N 120.178 120.178 118.568 1.610 RESID 104 (M): HA 4.332 4.332 4.187 0.145 RESID 104 (M): C 175.861 175.861 176.258 -0.397 RESID 104 (M): CA 55.869 55.869 57.584 -1.715 RESID 104 (M): CB 32.993 32.993 33.297 -0.305 RESID 104 (M): H 8.086 8.086 7.890 0.196 RESID 105 (Y): N 120.369 120.369 116.251 4.118 RESID 105 (Y): HA 4.652 4.652 4.579 0.073 RESID 105 (Y): C 175.318 175.318 176.290 -0.972 RESID 105 (Y): CA 57.585 57.585 57.514 0.071 RESID 105 (Y): CB 38.891 38.891 38.969 -0.078 RESID 105 (Y): H 8.137 8.137 7.997 0.140 N HA C CA CB H RESID 4 (N): 1.266 0.126 2.264 1.255 0.392 0.186 RESID 5 (V): 1.688 -0.538 1.856 4.199 -2.591 0.616 RESID 6 (T): 2.741 0.147 1.184 -0.958 0.417 0.943 RESID 7 (N): 1.275 -0.043 1.713 -0.872 -0.384 0.067 RESID 8 (K): 1.846 -0.112 2.842 2.479 -0.705 0.374 RESID 9 (T): 0.859 0.090 0.965 0.175 -0.421 0.422 RESID 10 (D): -2.564 0.043 -2.831 -0.710 -1.963 -0.067 RESID 11 (P): ----- -0.257 2.000 1.565 0.149 ----- RESID 12 (R): 2.259 -0.739 4.528 3.387 -0.375 -0.005 RESID 13 (S): 4.947 -0.739 -0.294 3.106 -2.229 0.351 RESID 14 (M): 2.133 -0.248 2.569 0.909 -1.483 0.332 RESID 15 (N): 3.247 -0.181 -3.320 0.819 -0.272 -0.297 RESID 16 (S): -7.416 -0.231 -1.499 -1.070 -0.233 -1.069 RESID 17 (R): 1.483 0.407 -0.302 -0.640 -1.085 -0.270 RESID 18 (V): -0.151 0.057 0.563 -0.195 0.815 0.255 RESID 19 (F): -3.585 0.378 -1.381 1.952 -0.403 -0.051 RESID 20 (I): -0.913 -0.243 -1.111 -0.710 0.238 -0.376 RESID 21 (G): 1.945 ----- -0.637 0.868 ----- 0.199 RESID 22 (N): 0.717 0.146 -0.469 -0.691 0.329 -1.222 RESID 23 (L): 0.332 -0.369 -0.524 -2.197 1.060 -0.299 RESID 24 (N): -0.289 0.580 0.183 -4.051 -2.682 0.038 RESID 25 (T): 9.631 0.484 0.997 -0.506 0.188 0.095 RESID 26 (L): 2.764 -0.252 0.573 0.408 -1.432 -0.513 RESID 27 (V): 0.135 -0.179 -0.425 -0.212 1.177 -1.913 RESID 28 (V): 0.974 -0.302 -0.180 0.709 -1.338 0.878 RESID 29 (K): 4.301 0.018 1.965 -1.042 0.761 1.005 RESID 30 (K): 1.888 -0.348 -0.496 2.224 0.499 0.236 RESID 31 (S): -1.224 -0.172 2.795 1.578 -1.443 0.230 RESID 32 (D): -0.073 -0.198 -0.253 0.797 0.537 -0.540 RESID 33 (V): -0.855 -0.406 1.603 0.975 -0.702 -0.227 RESID 34 (E): 2.055 -0.381 2.494 2.832 0.110 0.590 RESID 35 (A): 1.383 -0.401 2.259 2.792 -2.255 0.233 RESID 36 (I): -0.601 -0.488 2.418 2.081 0.396 0.171 RESID 37 (F): -3.638 -0.490 2.375 4.248 -3.282 0.757 RESID 38 (S): 5.977 0.095 -0.587 1.367 -0.021 0.057 RESID 39 (K): 0.890 -0.162 0.588 0.065 -0.108 -1.234 RESID 40 (Y): -3.739 -0.255 0.742 1.500 -2.010 -0.672 RESID 41 (G): 2.152 ----- -1.852 -0.416 ----- 0.202 RESID 42 (K): -3.535 -0.391 0.280 2.502 0.387 -0.326 RESID 43 (I): -0.435 -0.408 0.986 -0.297 0.337 0.148 RESID 44 (V): 2.392 -0.210 1.425 1.278 -0.290 -0.298 RESID 45 (G): 0.679 ----- -0.307 -0.815 ----- -0.015 RESID 46 (C): 2.400 -0.218 -0.265 0.740 -2.028 0.408 RESID 47 (S): 3.234 0.098 0.204 -0.800 -0.084 -0.584 RESID 48 (V): 1.226 -0.017 -0.584 1.273 -1.225 0.233 RESID 49 (H): 6.038 -0.231 0.217 0.635 -1.357 -0.094 RESID 50 (K): 1.450 0.430 -1.938 -0.187 -1.742 -0.439 RESID 51 (G): 2.162 ----- 1.305 -1.043 ----- 0.527 RESID 52 (F): -2.112 -0.276 -1.375 0.755 -0.243 -0.112 RESID 53 (A): 0.440 -0.078 -1.535 -0.696 2.260 -0.035 RESID 54 (F): -3.932 -0.073 1.531 -0.394 -0.337 -0.246 RESID 55 (V): -2.233 -0.230 -0.936 0.767 -1.027 -0.464 RESID 56 (Q): 4.059 -0.210 -0.432 0.247 1.074 0.353 RESID 57 (Y): 2.381 0.004 -1.422 1.357 -0.130 -0.061 RESID 58 (V): -1.081 0.222 1.133 -0.410 0.825 0.795 RESID 59 (N): -0.360 0.337 -0.813 0.168 1.892 -0.288 RESID 60 (E): 2.981 0.081 0.028 -0.977 0.391 -0.194 RESID 61 (R): -1.427 -0.018 0.725 0.825 0.072 0.711 RESID 62 (N): 0.089 0.046 -1.844 0.308 0.833 -1.214 RESID 63 (A): -3.343 -0.722 -0.689 -0.039 -0.212 -0.525 RESID 64 (R): -2.485 -0.211 1.236 2.525 -0.153 0.382 RESID 65 (A): 2.097 0.099 1.181 0.240 -0.294 0.316 RESID 66 (A): 4.860 -1.632 -0.102 0.202 -0.004 0.070 RESID 67 (V): -1.520 -0.468 1.202 0.455 0.268 -0.894 RESID 68 (A): -1.270 -0.329 2.815 1.486 -1.198 0.099 RESID 69 (G): -2.424 ----- 0.243 0.764 ----- 0.819 RESID 70 (E): -3.124 0.174 1.206 -0.670 -0.282 -0.190 RESID 71 (D): -2.236 -0.044 0.928 1.448 0.392 0.449 RESID 72 (G): -0.322 ----- 0.165 0.552 ----- -0.158 RESID 73 (R): 3.547 -0.350 0.281 1.731 -0.592 0.260 RESID 74 (M): 3.031 -0.312 0.562 -0.242 -1.416 0.292 RESID 75 (I): 1.828 -0.100 -0.218 -1.054 -0.772 -0.394 RESID 76 (A): 4.668 0.001 -0.540 -1.192 0.105 0.591 RESID 77 (G): 0.168 ----- 0.049 0.735 ----- 0.191 RESID 78 (Q): 0.165 -0.039 -0.228 0.116 -0.368 -0.112 RESID 79 (V): 2.048 -0.971 0.707 1.600 -1.237 0.161 RESID 80 (L): 6.153 -0.620 1.084 3.722 -0.519 0.810 RESID 81 (D): 1.377 0.067 -0.753 -1.484 0.786 -0.525 RESID 82 (I): -1.562 0.587 -0.613 -1.097 1.090 0.354 RESID 83 (N): -5.949 -0.139 0.869 0.870 0.760 -0.087 RESID 84 (L): 2.406 0.108 2.496 -0.175 -2.258 0.629 RESID 85 (A): 1.670 -0.382 1.186 2.263 -1.115 0.851 RESID 86 (A): -2.409 -0.021 -0.583 -0.247 -0.012 0.491 RESID 87 (E): -0.637 0.099 -2.327 -0.195 -0.164 0.066 RESID 88 (P): ----- -0.176 0.977 -0.426 -0.827 ----- RESID 89 (K): 1.162 -0.321 2.025 0.693 -0.402 -0.448 RESID 90 (V): 1.556 -0.340 0.490 2.561 -1.412 0.574 RESID 91 (N): -1.358 -0.017 -0.060 -0.611 -0.755 -0.294 RESID 92 (R): 2.738 0.087 0.490 -0.058 2.701 -0.225 RESID 93 (G): 3.908 ----- -0.047 0.591 ----- -0.092 RESID 94 (K): 4.796 0.318 1.625 -1.365 1.446 0.000 RESID 95 (A): 6.643 -0.347 0.653 1.494 -1.303 1.104 RESID 96 (G): 1.443 ----- -1.087 -0.040 ----- -0.402 RESID 97 (V): 0.268 0.051 -0.249 -1.058 1.186 0.185 RESID 98 (K): 5.661 0.011 -0.112 0.167 0.285 1.087 RESID 99 (R): 3.269 -0.257 0.316 0.921 -0.972 -0.053 RESID 100 (S): 2.350 -0.110 -1.782 1.200 0.129 -0.063 RESID 101 (A): -1.481 -0.068 0.521 -0.654 0.474 -0.591 RESID 102 (A): 2.834 -0.164 1.030 0.324 -1.127 0.753 RESID 103 (E): 1.693 -0.262 -0.339 0.522 -0.100 0.335 RESID 104 (M): 1.610 0.145 -0.397 -1.715 -0.305 0.196 RESID 105 (Y): 4.118 0.073 -0.972 0.071 -0.078 0.140 DATA CS_STAT_INFO N RMS: 2.960 ppm Count: 100 Average Difference: -0.962 +/- 2.814 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 112 Average Difference: 0.084 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 1.384 ppm Count: 103 Average Difference: -0.307 +/- 1.356 ppm DATA CS_STAT_INFO CA RMS: 1.451 ppm Count: 103 Average Difference: -0.473 +/- 1.379 ppm DATA CS_STAT_INFO CB RMS: 1.112 ppm Count: 94 Average Difference: 0.305 +/- 1.075 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 100 Average Difference: -0.044 +/- 0.534 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.564 4.564 4.426 0.138 RESID 3 (S): C 173.407 173.407 175.074 -1.667 RESID 3 (S): CA 58.309 58.309 57.617 0.691 RESID 3 (S): CB 63.980 63.980 63.948 0.032 RESID 4 (N): N 120.204 120.204 119.473 0.731 RESID 4 (N): HA 5.217 5.217 5.156 0.061 RESID 4 (N): C 176.242 176.242 174.013 2.229 RESID 4 (N): CA 53.035 53.035 52.271 0.764 RESID 4 (N): CB 38.715 38.715 38.895 -0.180 RESID 4 (N): H 8.783 8.783 8.733 0.050 RESID 5 (V): N 122.598 122.598 119.453 3.145 RESID 5 (V): HA 3.770 3.770 4.297 -0.527 RESID 5 (V): C 177.222 177.222 175.210 2.012 RESID 5 (V): CA 65.806 65.806 61.381 4.425 RESID 5 (V): CB 30.855 30.855 33.509 -2.654 RESID 5 (V): H 8.326 8.326 7.577 0.749 RESID 6 (T): N 118.450 118.450 115.617 2.833 RESID 6 (T): HA 4.682 4.682 4.551 0.131 RESID 6 (T): C 174.349 174.349 173.854 0.495 RESID 6 (T): CA 60.542 60.542 61.330 -0.788 RESID 6 (T): CB 69.771 69.771 69.662 0.109 RESID 6 (T): H 9.391 9.391 8.429 0.962 RESID 7 (N): N 120.847 120.847 118.560 2.287 RESID 7 (N): HA 4.555 4.555 4.501 0.054 RESID 7 (N): C 176.863 176.863 175.800 1.063 RESID 7 (N): CA 51.909 51.909 52.428 -0.519 RESID 7 (N): CB 38.059 38.059 37.740 0.319 RESID 7 (N): H 7.970 7.970 7.922 0.048 RESID 8 (K): N 121.736 121.736 121.444 0.292 RESID 8 (K): HA 4.254 4.254 4.243 0.011 RESID 8 (K): C 180.141 180.141 176.697 3.444 RESID 8 (K): CA 58.221 58.221 56.483 1.738 RESID 8 (K): CB 32.290 32.290 32.975 -0.685 RESID 8 (K): H 8.577 8.577 8.106 0.471 RESID 9 (T): N 110.800 110.800 109.134 1.666 RESID 9 (T): HA 4.467 4.467 4.464 0.003 RESID 9 (T): C 174.484 174.484 173.470 1.014 RESID 9 (T): CA 61.242 61.242 60.831 0.410 RESID 9 (T): CB 69.009 69.009 69.842 -0.833 RESID 9 (T): H 8.695 8.695 8.236 0.459 RESID 10 (D): N 120.937 120.937 124.075 -3.138 RESID 10 (D): HA 4.823 4.823 4.847 -0.024 RESID 10 (D): C 173.945 173.945 176.172 -2.227 RESID 10 (D): CA 52.486 52.486 53.881 -1.395 RESID 10 (D): CB 39.550 39.550 42.014 -2.464 RESID 10 (D): H 7.908 7.908 7.792 0.116 RESID 11 (P): HA 4.150 4.150 4.360 -0.210 RESID 11 (P): C 178.420 178.420 176.137 2.283 RESID 11 (P): CA 66.213 66.213 65.059 1.154 RESID 11 (P): CB 32.155 32.155 31.914 0.241 RESID 12 (R): N 116.349 116.349 112.677 3.672 RESID 12 (R): HA 4.095 4.095 4.717 -0.622 RESID 12 (R): C 180.445 180.445 176.028 4.417 RESID 12 (R): CA 59.571 59.571 55.875 3.696 RESID 12 (R): CB 29.235 29.235 29.177 0.058 RESID 12 (R): H 7.944 7.944 7.929 0.015 RESID 13 (S): N 119.401 119.401 115.650 3.751 RESID 13 (S): HA 4.053 4.053 4.633 -0.580 RESID 13 (S): C 175.325 175.325 175.279 0.046 RESID 13 (S): CA 61.500 61.500 59.725 1.775 RESID 13 (S): CB 61.798 61.798 63.921 -2.123 RESID 13 (S): H 8.152 8.152 7.734 0.418 RESID 14 (M): N 120.254 120.254 116.957 3.297 RESID 14 (M): HA 4.090 4.090 4.299 -0.209 RESID 14 (M): C 178.575 178.575 176.157 2.418 RESID 14 (M): CA 58.317 58.317 56.953 1.364 RESID 14 (M): CB 31.466 31.466 32.629 -1.163 RESID 14 (M): H 8.241 8.241 7.872 0.369 RESID 15 (N): N 115.299 115.299 110.835 4.464 RESID 15 (N): HA 4.626 4.626 4.819 -0.193 RESID 15 (N): C 172.554 172.554 176.050 -3.496 RESID 15 (N): CA 54.060 54.060 53.223 0.837 RESID 15 (N): CB 38.796 38.796 39.133 -0.337 RESID 15 (N): H 7.962 7.962 8.315 -0.353 RESID 16 (S): N 106.079 106.079 113.453 -7.374 RESID 16 (S): HA 4.500 4.500 4.661 -0.161 RESID 16 (S): C 172.120 172.120 173.774 -1.654 RESID 16 (S): CA 56.814 56.814 58.320 -1.506 RESID 16 (S): CB 63.439 63.439 63.717 -0.278 RESID 16 (S): H 7.249 7.249 7.781 -0.532 RESID 17 (R): N 123.335 123.335 121.674 1.661 RESID 17 (R): HA 5.585 5.585 5.160 0.425 RESID 17 (R): C 174.490 174.490 174.557 -0.067 RESID 17 (R): CA 54.364 54.364 54.886 -0.522 RESID 17 (R): CB 32.858 32.858 34.295 -1.437 RESID 17 (R): H 7.400 7.400 7.641 -0.241 RESID 18 (V): N 122.241 122.241 122.322 -0.081 RESID 18 (V): HA 4.717 4.717 4.648 0.069 RESID 18 (V): C 174.862 174.862 174.290 0.572 RESID 18 (V): CA 60.723 60.723 61.251 -0.528 RESID 18 (V): CB 34.281 34.281 34.406 -0.125 RESID 18 (V): H 9.264 9.264 8.875 0.389 RESID 19 (F): N 125.933 125.933 128.706 -2.773 RESID 19 (F): HA 4.466 4.466 4.412 0.054 RESID 19 (F): C 171.966 171.966 173.235 -1.269 RESID 19 (F): CA 57.123 57.123 54.932 2.191 RESID 19 (F): CB 40.945 40.945 42.164 -1.219 RESID 19 (F): H 9.162 9.162 9.247 -0.085 RESID 20 (I): N 126.425 126.425 126.943 -0.518 RESID 20 (I): HA 3.869 3.869 4.345 -0.476 RESID 20 (I): C 173.048 173.048 174.006 -0.958 RESID 20 (I): CA 59.330 59.330 59.964 -0.634 RESID 20 (I): CB 39.035 39.035 39.678 -0.644 RESID 20 (I): H 7.723 7.723 8.097 -0.374 RESID 21 (G): N 113.255 113.255 111.843 1.412 RESID 21 (G): C 173.768 173.768 174.014 -0.246 RESID 21 (G): CA 43.930 43.930 42.718 1.212 RESID 21 (G): H 8.498 8.498 8.563 -0.065 RESID 22 (N): N 116.172 116.172 116.481 -0.309 RESID 22 (N): HA 4.429 4.429 4.308 0.121 RESID 22 (N): C 174.204 174.204 174.643 -0.439 RESID 22 (N): CA 53.518 53.518 54.083 -0.565 RESID 22 (N): CB 38.775 38.775 37.989 0.786 RESID 22 (N): H 7.227 7.227 8.466 -1.239 RESID 23 (L): N 119.429 119.429 119.354 0.075 RESID 23 (L): HA 3.943 3.943 4.362 -0.419 RESID 23 (L): C 176.550 176.550 177.123 -0.573 RESID 23 (L): CA 52.577 52.577 54.694 -2.117 RESID 23 (L): CB 44.368 44.368 43.507 0.861 RESID 23 (L): H 7.110 7.110 7.642 -0.532 RESID 24 (N): N 122.292 122.292 121.362 0.930 RESID 24 (N): HA 5.072 5.072 4.699 0.373 RESID 24 (N): C 175.830 175.830 175.544 0.286 RESID 24 (N): CA 51.501 51.501 52.687 -1.185 RESID 24 (N): CB 35.591 35.591 36.963 -1.372 RESID 24 (N): H 8.975 8.975 8.809 0.166 RESID 25 (T): N 118.371 118.371 111.691 6.680 RESID 25 (T): HA 4.411 4.411 4.103 0.308 RESID 25 (T): C 175.285 175.285 175.334 -0.049 RESID 25 (T): CA 63.453 63.453 64.192 -0.739 RESID 25 (T): CB 67.150 67.150 68.527 -1.377 RESID 25 (T): H 8.466 8.466 8.036 0.430 RESID 26 (L): N 121.017 121.017 115.954 5.063 RESID 26 (L): HA 4.207 4.207 4.588 -0.381 RESID 26 (L): C 178.243 178.243 176.277 1.966 RESID 26 (L): CA 56.739 56.739 55.812 0.927 RESID 26 (L): CB 41.132 41.132 41.485 -0.353 RESID 26 (L): H 7.583 7.583 7.654 -0.071 RESID 27 (V): N 115.968 115.968 116.724 -0.756 RESID 27 (V): HA 4.025 4.025 4.285 -0.260 RESID 27 (V): C 175.199 175.199 175.068 0.131 RESID 27 (V): CA 63.209 63.209 63.173 0.035 RESID 27 (V): CB 35.182 35.182 34.456 0.726 RESID 27 (V): H 6.846 6.846 7.935 -1.089 RESID 28 (V): N 121.753 121.753 120.993 0.760 RESID 28 (V): HA 3.867 3.867 3.999 -0.132 RESID 28 (V): C 174.351 174.351 174.300 0.051 RESID 28 (V): CA 63.180 63.180 62.350 0.830 RESID 28 (V): CB 32.045 32.045 33.365 -1.320 RESID 28 (V): H 8.389 8.389 7.783 0.606 RESID 29 (K): N 124.108 124.108 121.708 2.400 RESID 29 (K): HA 4.628 4.628 4.563 0.065 RESID 29 (K): C 177.958 177.958 176.736 1.222 RESID 29 (K): CA 53.660 53.660 53.797 -0.137 RESID 29 (K): CB 34.456 34.456 34.266 0.191 RESID 29 (K): H 8.929 8.929 8.061 0.868 RESID 30 (K): N 123.352 123.352 122.128 1.224 RESID 30 (K): HA 3.663 3.663 3.878 -0.215 RESID 30 (K): C 177.638 177.638 178.074 -0.436 RESID 30 (K): CA 61.400 61.400 60.143 1.257 RESID 30 (K): CB 32.656 32.656 32.068 0.588 RESID 30 (K): H 8.994 8.994 8.816 0.178 RESID 31 (S): N 111.491 111.491 109.945 1.546 RESID 31 (S): HA 4.175 4.175 4.652 -0.477 RESID 31 (S): C 177.616 177.616 174.997 2.619 RESID 31 (S): CA 61.402 61.402 59.259 2.143 RESID 31 (S): CB 61.541 61.541 62.739 -1.198 RESID 31 (S): H 8.686 8.686 8.262 0.424 RESID 32 (D): N 122.114 122.114 122.504 -0.390 RESID 32 (D): HA 4.524 4.524 4.740 -0.216 RESID 32 (D): C 178.193 178.193 178.320 -0.127 RESID 32 (D): CA 57.195 57.195 56.363 0.832 RESID 32 (D): CB 41.813 41.813 41.465 0.348 RESID 32 (D): H 7.147 7.147 7.827 -0.680 RESID 33 (V): N 120.064 120.064 120.681 -0.617 RESID 33 (V): HA 3.468 3.468 3.849 -0.381 RESID 33 (V): C 178.623 178.623 176.983 1.640 RESID 33 (V): CA 67.337 67.337 66.371 0.966 RESID 33 (V): CB 31.296 31.296 31.922 -0.625 RESID 33 (V): H 7.939 7.939 7.784 0.155 RESID 34 (E): N 118.713 118.713 116.286 2.427 RESID 34 (E): HA 3.759 3.759 4.191 -0.432 RESID 34 (E): C 178.700 178.700 176.615 2.085 RESID 34 (E): CA 60.503 60.503 57.491 3.012 RESID 34 (E): CB 29.330 29.330 29.277 0.053 RESID 34 (E): H 8.641 8.641 7.866 0.775 RESID 35 (A): N 121.519 121.519 121.093 0.426 RESID 35 (A): HA 4.150 4.150 4.610 -0.460 RESID 35 (A): C 180.482 180.482 178.061 2.421 RESID 35 (A): CA 55.542 55.542 52.622 2.920 RESID 35 (A): CB 18.057 18.057 20.473 -2.416 RESID 35 (A): H 7.818 7.818 7.652 0.166 RESID 36 (I): N 117.410 117.410 118.140 -0.730 RESID 36 (I): HA 3.668 3.668 4.147 -0.479 RESID 36 (I): C 178.664 178.664 176.412 2.252 RESID 36 (I): CA 64.790 64.790 62.931 1.859 RESID 36 (I): CB 39.785 39.785 39.383 0.402 RESID 36 (I): H 7.778 7.778 7.632 0.146 RESID 37 (F): N 113.502 113.502 116.631 -3.129 RESID 37 (F): HA 4.363 4.363 4.839 -0.476 RESID 37 (F): C 179.622 179.622 177.611 2.011 RESID 37 (F): CA 62.703 62.703 58.673 4.030 RESID 37 (F): CB 37.184 37.184 40.351 -3.167 RESID 37 (F): H 8.587 8.587 7.839 0.748 RESID 38 (S): N 122.010 122.010 115.405 6.605 RESID 38 (S): HA 4.819 4.819 4.679 0.140 RESID 38 (S): C 175.438 175.438 175.614 -0.176 RESID 38 (S): CA 61.462 61.462 59.445 2.017 RESID 38 (S): CB 62.737 62.737 63.194 -0.457 RESID 38 (S): H 8.827 8.827 8.674 0.153 RESID 39 (K): N 119.345 119.345 117.871 1.474 RESID 39 (K): HA 3.967 3.967 4.177 -0.210 RESID 39 (K): C 177.063 177.063 176.543 0.520 RESID 39 (K): CA 58.259 58.259 57.627 0.632 RESID 39 (K): CB 31.562 31.562 31.664 -0.102 RESID 39 (K): H 7.057 7.057 7.996 -0.939 RESID 40 (Y): N 114.420 114.420 119.057 -4.637 RESID 40 (Y): HA 4.281 4.281 4.606 -0.325 RESID 40 (Y): C 174.841 174.841 174.363 0.478 RESID 40 (Y): CA 58.856 58.856 57.500 1.356 RESID 40 (Y): CB 38.361 38.361 40.365 -2.004 RESID 40 (Y): H 6.956 6.956 7.654 -0.698 RESID 41 (G): N 106.506 106.506 105.254 1.252 RESID 41 (G): C 170.572 170.572 172.033 -1.461 RESID 41 (G): CA 44.571 44.571 45.386 -0.815 RESID 41 (G): H 7.430 7.430 7.425 0.005 RESID 42 (K): N 117.771 117.771 121.185 -3.414 RESID 42 (K): HA 4.201 4.201 4.596 -0.395 RESID 42 (K): C 176.535 176.535 176.251 0.284 RESID 42 (K): CA 57.132 57.132 54.573 2.559 RESID 42 (K): CB 32.956 32.956 32.665 0.291 RESID 42 (K): H 8.037 8.037 8.366 -0.329 RESID 43 (I): N 127.134 127.134 127.012 0.122 RESID 43 (I): HA 4.026 4.026 4.341 -0.315 RESID 43 (I): C 176.992 176.992 175.928 1.064 RESID 43 (I): CA 61.396 61.396 61.894 -0.498 RESID 43 (I): CB 38.867 38.867 38.622 0.245 RESID 43 (I): H 8.720 8.720 8.549 0.171 RESID 44 (V): N 121.988 121.988 120.055 1.933 RESID 44 (V): HA 4.368 4.368 4.555 -0.187 RESID 44 (V): C 176.854 176.854 175.461 1.393 RESID 44 (V): CA 61.885 61.885 60.611 1.274 RESID 44 (V): CB 32.472 32.472 33.081 -0.609 RESID 44 (V): H 8.707 8.707 8.712 -0.005 RESID 45 (G): N 109.497 109.497 108.944 0.553 RESID 45 (G): C 171.265 171.265 172.282 -1.017 RESID 45 (G): CA 45.017 45.017 45.834 -0.817 RESID 45 (G): H 7.541 7.541 7.582 -0.041 RESID 46 (C): N 124.565 124.565 119.467 5.098 RESID 46 (C): HA 5.011 5.011 5.501 -0.490 RESID 46 (C): C 172.072 172.072 172.502 -0.430 RESID 46 (C): CA 57.984 57.984 56.522 1.462 RESID 46 (C): CB 28.329 28.329 31.513 -3.184 RESID 46 (C): H 8.983 8.983 8.922 0.061 RESID 47 (S): N 122.911 122.911 115.589 7.322 RESID 47 (S): HA 4.906 4.906 4.785 0.121 RESID 47 (S): C 171.848 171.848 172.090 -0.242 RESID 47 (S): CA 56.487 56.487 57.545 -1.058 RESID 47 (S): CB 65.679 65.679 66.291 -0.612 RESID 47 (S): H 8.568 8.568 9.012 -0.444 RESID 48 (V): N 121.488 121.488 121.820 -0.332 RESID 48 (V): HA 4.142 4.142 4.127 0.015 RESID 48 (V): C 173.990 173.990 173.417 0.573 RESID 48 (V): CA 62.247 62.247 60.475 1.772 RESID 48 (V): CB 33.867 33.867 34.122 -0.255 RESID 48 (V): H 8.588 8.588 8.147 0.441 RESID 49 (H): N 130.227 130.227 125.043 5.184 RESID 49 (H): HA 4.409 4.409 4.734 -0.325 RESID 49 (H): C 173.949 173.949 173.670 0.279 RESID 49 (H): CA 54.666 54.666 54.144 0.522 RESID 49 (H): CB 31.118 31.118 31.890 -0.772 RESID 49 (H): H 8.380 8.380 8.768 -0.388 RESID 50 (K): N 121.171 121.171 119.731 1.440 RESID 50 (K): HA 4.434 4.434 3.960 0.474 RESID 50 (K): C 175.527 175.527 177.513 -1.986 RESID 50 (K): CA 55.918 55.918 56.135 -0.217 RESID 50 (K): CB 30.421 30.421 32.002 -1.581 RESID 50 (K): H 7.717 7.717 8.161 -0.444 RESID 51 (G): N 113.993 113.993 112.013 1.980 RESID 51 (G): C 174.252 174.252 172.947 1.305 RESID 51 (G): CA 45.407 45.407 46.451 -1.044 RESID 51 (G): H 9.404 9.404 8.908 0.496 RESID 52 (F): N 112.326 112.326 115.440 -3.114 RESID 52 (F): HA 5.292 5.292 5.645 -0.353 RESID 52 (F): C 171.605 171.605 172.970 -1.365 RESID 52 (F): CA 55.254 55.254 54.349 0.905 RESID 52 (F): CB 41.041 41.041 41.648 -0.607 RESID 52 (F): H 7.006 7.006 7.110 -0.104 RESID 53 (A): N 119.722 119.722 119.336 0.386 RESID 53 (A): HA 4.808 4.808 4.923 -0.115 RESID 53 (A): C 173.029 173.029 174.539 -1.510 RESID 53 (A): CA 50.296 50.296 51.108 -0.812 RESID 53 (A): CB 24.799 24.799 22.544 2.256 RESID 53 (A): H 8.677 8.677 8.753 -0.076 RESID 54 (F): N 112.104 112.104 116.317 -4.213 RESID 54 (F): HA 5.580 5.580 5.529 0.051 RESID 54 (F): C 175.794 175.794 174.280 1.514 RESID 54 (F): CA 56.714 56.714 56.938 -0.224 RESID 54 (F): CB 44.286 44.286 44.534 -0.248 RESID 54 (F): H 8.797 8.797 8.976 -0.179 RESID 55 (V): N 118.542 118.542 121.673 -3.131 RESID 55 (V): HA 4.213 4.213 4.386 -0.173 RESID 55 (V): C 172.806 172.806 173.818 -1.012 RESID 55 (V): CA 61.928 61.928 61.415 0.513 RESID 55 (V): CB 34.920 34.920 34.964 -0.044 RESID 55 (V): H 8.295 8.295 8.670 -0.375 RESID 56 (Q): N 128.473 128.473 127.406 1.067 RESID 56 (Q): HA 4.570 4.570 4.681 -0.111 RESID 56 (Q): C 173.893 173.893 174.522 -0.629 RESID 56 (Q): CA 54.264 54.264 53.968 0.296 RESID 56 (Q): CB 32.070 32.070 29.864 2.206 RESID 56 (Q): H 9.263 9.263 8.892 0.371 RESID 57 (Y): N 127.679 127.679 125.659 2.020 RESID 57 (Y): HA 5.287 5.287 5.145 0.142 RESID 57 (Y): C 175.609 175.609 176.934 -1.325 RESID 57 (Y): CA 58.668 58.668 57.697 0.972 RESID 57 (Y): CB 40.034 40.034 39.926 0.108 RESID 57 (Y): H 8.928 8.928 8.808 0.120 RESID 58 (V): N 116.710 116.710 117.674 -0.964 RESID 58 (V): HA 4.115 4.115 3.893 0.222 RESID 58 (V): C 175.859 175.859 174.764 1.095 RESID 58 (V): CA 64.058 64.058 64.560 -0.502 RESID 58 (V): CB 33.013 33.013 32.213 0.800 RESID 58 (V): H 9.479 9.479 8.666 0.813 RESID 59 (N): N 112.455 112.455 113.051 -0.596 RESID 59 (N): HA 5.159 5.159 4.803 0.356 RESID 59 (N): C 174.482 174.482 175.297 -0.815 RESID 59 (N): CA 51.942 51.942 51.930 0.012 RESID 59 (N): CB 42.192 42.192 40.231 1.961 RESID 59 (N): H 7.218 7.218 7.512 -0.294 RESID 60 (E): N 124.337 124.337 121.424 2.913 RESID 60 (E): HA 4.319 4.319 4.228 0.091 RESID 60 (E): C 178.201 178.201 178.173 0.028 RESID 60 (E): CA 58.740 58.740 59.754 -1.014 RESID 60 (E): CB 30.357 30.357 29.964 0.393 RESID 60 (E): H 8.808 8.808 8.994 -0.186 RESID 61 (R): N 118.265 118.265 119.668 -1.403 RESID 61 (R): HA 3.997 3.997 4.019 -0.022 RESID 61 (R): C 179.340 179.340 178.619 0.721 RESID 61 (R): CA 59.479 59.479 58.660 0.819 RESID 61 (R): CB 29.354 29.354 29.294 0.060 RESID 61 (R): H 8.630 8.630 7.936 0.694 RESID 62 (N): N 118.081 118.081 117.980 0.101 RESID 62 (N): HA 4.280 4.280 4.244 0.036 RESID 62 (N): C 174.851 174.851 176.716 -1.865 RESID 62 (N): CA 56.452 56.452 56.223 0.229 RESID 62 (N): CB 39.018 39.018 38.228 0.790 RESID 62 (N): H 7.785 7.785 9.033 -1.248 RESID 63 (A): N 119.543 119.543 122.896 -3.353 RESID 63 (A): HA 3.756 3.756 4.480 -0.724 RESID 63 (A): C 178.861 178.861 179.544 -0.683 RESID 63 (A): CA 54.961 54.961 55.008 -0.047 RESID 63 (A): CB 18.540 18.540 18.751 -0.211 RESID 63 (A): H 6.779 6.779 7.320 -0.541 RESID 64 (R): N 114.965 114.965 117.324 -2.359 RESID 64 (R): HA 3.842 3.842 4.065 -0.223 RESID 64 (R): C 179.775 179.775 178.526 1.249 RESID 64 (R): CA 60.190 60.190 57.532 2.658 RESID 64 (R): CB 29.313 29.313 29.455 -0.142 RESID 64 (R): H 8.755 8.755 8.390 0.365 RESID 65 (A): N 123.704 123.704 121.709 1.995 RESID 65 (A): HA 4.130 4.130 4.053 0.077 RESID 65 (A): C 179.560 179.560 178.369 1.191 RESID 65 (A): CA 54.979 54.979 54.747 0.232 RESID 65 (A): CB 17.892 17.892 18.206 -0.314 RESID 65 (A): H 7.823 7.823 7.513 0.310 RESID 66 (A): N 123.797 123.797 118.929 4.868 RESID 66 (A): HA 2.076 2.076 3.668 -1.592 RESID 66 (A): C 179.259 179.259 179.313 -0.054 RESID 66 (A): CA 54.288 54.288 54.057 0.231 RESID 66 (A): CB 19.275 19.275 19.265 0.010 RESID 66 (A): H 7.545 7.545 7.464 0.081 RESID 67 (V): N 116.549 116.549 117.992 -1.443 RESID 67 (V): HA 3.354 3.354 3.821 -0.467 RESID 67 (V): C 177.744 177.744 176.495 1.249 RESID 67 (V): CA 66.533 66.533 66.004 0.529 RESID 67 (V): CB 31.969 31.969 31.673 0.296 RESID 67 (V): H 7.619 7.619 8.474 -0.855 RESID 68 (A): N 118.193 118.193 119.712 -1.519 RESID 68 (A): HA 4.127 4.127 4.418 -0.291 RESID 68 (A): C 180.748 180.748 177.897 2.851 RESID 68 (A): CA 54.361 54.361 52.816 1.545 RESID 68 (A): CB 18.128 18.128 19.277 -1.149 RESID 68 (A): H 7.550 7.550 7.437 0.113 RESID 69 (G): N 103.773 103.773 106.437 -2.664 RESID 69 (G): C 175.626 175.626 175.444 0.182 RESID 69 (G): CA 46.126 46.126 45.431 0.695 RESID 69 (G): H 8.140 8.140 7.317 0.823 RESID 70 (E): N 114.547 114.547 117.693 -3.146 RESID 70 (E): HA 4.636 4.636 4.452 0.184 RESID 70 (E): C 176.391 176.391 175.194 1.197 RESID 70 (E): CA 55.159 55.159 55.803 -0.644 RESID 70 (E): CB 31.265 31.265 31.553 -0.288 RESID 70 (E): H 7.654 7.654 7.818 -0.164 RESID 71 (D): N 118.202 118.202 120.435 -2.233 RESID 71 (D): HA 4.287 4.287 4.320 -0.033 RESID 71 (D): C 178.698 178.698 177.791 0.907 RESID 71 (D): CA 57.531 57.531 56.118 1.413 RESID 71 (D): CB 41.371 41.371 40.988 0.383 RESID 71 (D): H 8.020 8.020 7.552 0.468 RESID 72 (G): N 114.301 114.301 114.555 -0.254 RESID 72 (G): C 173.791 173.791 173.645 0.146 RESID 72 (G): CA 45.759 45.759 45.206 0.553 RESID 72 (G): H 8.305 8.305 8.436 -0.131 RESID 73 (R): N 121.994 121.994 118.504 3.490 RESID 73 (R): HA 4.195 4.195 4.537 -0.342 RESID 73 (R): C 175.187 175.187 175.061 0.126 RESID 73 (R): CA 56.502 56.502 54.794 1.708 RESID 73 (R): CB 31.252 31.252 31.810 -0.558 RESID 73 (R): H 7.980 7.980 7.737 0.243 RESID 74 (M): N 125.081 125.081 121.957 3.124 RESID 74 (M): HA 4.823 4.823 5.138 -0.315 RESID 74 (M): C 175.726 175.726 175.099 0.627 RESID 74 (M): CA 55.029 55.029 55.186 -0.157 RESID 74 (M): CB 33.092 33.092 34.770 -1.679 RESID 74 (M): H 8.712 8.712 8.429 0.283 RESID 75 (I): N 127.490 127.490 125.183 2.307 RESID 75 (I): HA 4.382 4.382 4.493 -0.111 RESID 75 (I): C 175.276 175.276 175.411 -0.135 RESID 75 (I): CA 59.804 59.804 60.767 -0.963 RESID 75 (I): CB 40.396 40.396 41.319 -0.923 RESID 75 (I): H 8.589 8.589 8.976 -0.387 RESID 76 (A): N 132.147 132.147 130.157 1.990 RESID 76 (A): HA 4.038 4.038 3.998 0.040 RESID 76 (A): C 177.205 177.205 177.520 -0.315 RESID 76 (A): CA 52.934 52.934 54.046 -1.112 RESID 76 (A): CB 17.148 17.148 17.337 -0.189 RESID 76 (A): H 9.547 9.547 8.858 0.689 RESID 77 (G): N 101.695 101.695 102.234 -0.539 RESID 77 (G): C 174.205 174.205 174.520 -0.315 RESID 77 (G): CA 45.763 45.763 44.777 0.986 RESID 77 (G): H 8.445 8.445 8.250 0.195 RESID 78 (Q): N 119.020 119.020 118.772 0.248 RESID 78 (Q): HA 4.729 4.729 4.744 -0.015 RESID 78 (Q): C 174.046 174.046 174.269 -0.223 RESID 78 (Q): CA 54.195 54.195 54.098 0.097 RESID 78 (Q): CB 31.889 31.889 32.667 -0.778 RESID 78 (Q): H 7.720 7.720 8.031 -0.311 RESID 79 (V): N 123.374 123.374 121.517 1.857 RESID 79 (V): HA 4.012 4.012 4.977 -0.965 RESID 79 (V): C 176.347 176.347 175.630 0.717 RESID 79 (V): CA 62.655 62.655 61.231 1.424 RESID 79 (V): CB 32.084 32.084 33.133 -1.050 RESID 79 (V): H 8.532 8.532 8.390 0.142 RESID 80 (L): N 128.569 128.569 123.066 5.503 RESID 80 (L): HA 4.287 4.287 4.939 -0.652 RESID 80 (L): C 176.521 176.521 175.339 1.182 RESID 80 (L): CA 56.063 56.063 52.172 3.891 RESID 80 (L): CB 42.821 42.821 42.975 -0.154 RESID 80 (L): H 9.014 9.014 8.174 0.840 RESID 81 (D): N 124.359 124.359 122.379 1.980 RESID 81 (D): HA 5.225 5.225 5.131 0.094 RESID 81 (D): C 174.659 174.659 175.374 -0.715 RESID 81 (D): CA 52.955 52.955 53.493 -0.538 RESID 81 (D): CB 42.672 42.672 42.004 0.668 RESID 81 (D): H 7.850 7.850 8.239 -0.389 RESID 82 (I): N 123.155 123.155 126.729 -3.574 RESID 82 (I): HA 5.402 5.402 5.014 0.388 RESID 82 (I): C 174.520 174.520 175.127 -0.607 RESID 82 (I): CA 59.232 59.232 59.934 -0.702 RESID 82 (I): CB 40.963 40.963 40.065 0.898 RESID 82 (I): H 9.086 9.086 8.722 0.364 RESID 83 (N): N 116.417 116.417 122.460 -6.043 RESID 83 (N): HA 4.847 4.847 5.000 -0.153 RESID 83 (N): C 174.565 174.565 173.720 0.845 RESID 83 (N): CA 53.048 53.048 52.114 0.934 RESID 83 (N): CB 43.110 43.110 42.310 0.800 RESID 83 (N): H 8.495 8.495 8.612 -0.117 RESID 84 (L): N 123.786 123.786 121.129 2.657 RESID 84 (L): HA 4.722 4.722 4.611 0.111 RESID 84 (L): C 180.968 180.968 178.552 2.416 RESID 84 (L): CA 56.300 56.300 56.629 -0.329 RESID 84 (L): CB 41.316 41.316 43.347 -2.031 RESID 84 (L): H 9.427 9.427 8.814 0.613 RESID 85 (A): N 127.571 127.571 124.723 2.848 RESID 85 (A): HA 4.048 4.048 4.396 -0.348 RESID 85 (A): C 177.931 177.931 176.657 1.274 RESID 85 (A): CA 56.296 56.296 54.125 2.171 RESID 85 (A): CB 17.953 17.953 18.967 -1.014 RESID 85 (A): H 9.295 9.295 8.336 0.959 RESID 86 (A): N 115.985 115.985 117.931 -1.946 RESID 86 (A): HA 4.411 4.411 4.412 -0.001 RESID 86 (A): C 176.152 176.152 176.510 -0.358 RESID 86 (A): CA 51.772 51.772 52.026 -0.254 RESID 86 (A): CB 19.325 19.325 19.009 0.316 RESID 86 (A): H 8.657 8.657 8.238 0.419 RESID 87 (E): N 118.975 118.975 119.559 -0.584 RESID 87 (E): HA 4.735 4.735 4.680 0.055 RESID 87 (E): C 171.676 171.676 173.681 -2.005 RESID 87 (E): CA 53.148 53.148 53.043 0.105 RESID 87 (E): CB 29.916 29.916 29.714 0.202 RESID 87 (E): H 7.913 7.913 7.995 -0.082 RESID 88 (P): HA 4.347 4.347 4.517 -0.170 RESID 88 (P): C 177.303 177.303 176.862 0.441 RESID 88 (P): CA 62.878 62.878 63.341 -0.463 RESID 88 (P): CB 31.902 31.902 32.365 -0.464 RESID 89 (K): N 121.335 121.335 121.097 0.238 RESID 89 (K): HA 4.240 4.240 4.488 -0.248 RESID 89 (K): C 177.689 177.689 175.594 2.095 RESID 89 (K): CA 56.751 56.751 56.625 0.126 RESID 89 (K): CB 33.436 33.436 33.339 0.097 RESID 89 (K): H 8.020 8.020 8.680 -0.660 RESID 90 (V): N 120.786 120.786 119.214 1.572 RESID 90 (V): HA 3.922 3.922 4.213 -0.291 RESID 90 (V): C 176.169 176.169 174.694 1.475 RESID 90 (V): CA 63.298 63.298 60.553 2.745 RESID 90 (V): CB 32.267 32.267 34.333 -2.066 RESID 90 (V): H 8.232 8.232 7.552 0.680 RESID 91 (N): N 119.214 119.214 122.005 -2.791 RESID 91 (N): HA 4.659 4.659 4.543 0.116 RESID 91 (N): C 175.172 175.172 175.519 -0.347 RESID 91 (N): CA 53.028 53.028 53.887 -0.859 RESID 91 (N): CB 38.169 38.169 38.877 -0.708 RESID 91 (N): H 8.453 8.453 8.812 -0.359 RESID 92 (R): N 120.709 120.709 115.602 5.107 RESID 92 (R): HA 4.254 4.254 4.121 0.133 RESID 92 (R): C 176.991 176.991 176.760 0.231 RESID 92 (R): CA 56.500 56.500 56.885 -0.384 RESID 92 (R): CB 30.607 30.607 27.497 3.110 RESID 92 (R): H 7.925 7.925 7.987 -0.062 RESID 93 (G): N 110.299 110.299 107.613 2.686 RESID 93 (G): C 174.245 174.245 173.940 0.305 RESID 93 (G): CA 45.416 45.416 44.371 1.045 RESID 93 (G): H 8.593 8.593 8.709 -0.116 RESID 94 (K): N 120.781 120.781 115.893 4.888 RESID 94 (K): HA 4.294 4.294 3.944 0.350 RESID 94 (K): C 176.524 176.524 174.800 1.724 RESID 94 (K): CA 56.107 56.107 57.663 -1.556 RESID 94 (K): CB 33.140 33.140 31.291 1.849 RESID 94 (K): H 8.126 8.126 8.098 0.028 RESID 95 (A): N 125.012 125.012 118.299 6.713 RESID 95 (A): HA 4.299 4.299 4.531 -0.232 RESID 95 (A): C 178.324 178.324 177.148 1.176 RESID 95 (A): CA 52.801 52.801 51.470 1.331 RESID 95 (A): CB 19.178 19.178 20.394 -1.216 RESID 95 (A): H 8.435 8.435 7.189 1.246 RESID 96 (G): N 108.312 108.312 107.155 1.157 RESID 96 (G): C 174.095 174.095 175.185 -1.090 RESID 96 (G): CA 45.282 45.282 46.244 -0.962 RESID 96 (G): H 8.414 8.414 8.751 -0.337 RESID 97 (V): N 119.818 119.818 119.501 0.317 RESID 97 (V): HA 4.072 4.072 3.946 0.126 RESID 97 (V): C 176.155 176.155 176.264 -0.109 RESID 97 (V): CA 62.344 62.344 62.618 -0.274 RESID 97 (V): CB 32.757 32.757 31.868 0.889 RESID 97 (V): H 7.919 7.919 7.631 0.288 RESID 98 (K): N 125.912 125.912 119.418 6.494 RESID 98 (K): HA 4.333 4.333 4.227 0.106 RESID 98 (K): C 176.426 176.426 176.133 0.293 RESID 98 (K): CA 56.169 56.169 55.694 0.475 RESID 98 (K): CB 33.048 33.048 32.794 0.254 RESID 98 (K): H 8.466 8.466 7.436 1.030 RESID 99 (R): N 123.544 123.544 120.644 2.900 RESID 99 (R): HA 4.369 4.369 4.497 -0.128 RESID 99 (R): C 176.230 176.230 174.887 1.343 RESID 99 (R): CA 55.994 55.994 55.013 0.981 RESID 99 (R): CB 31.164 31.164 33.509 -2.345 RESID 99 (R): H 8.468 8.468 8.439 0.029 RESID 100 (S): N 117.781 117.781 115.756 2.025 RESID 100 (S): HA 4.452 4.452 4.446 0.006 RESID 100 (S): C 174.555 174.555 175.773 -1.218 RESID 100 (S): CA 58.036 58.036 58.082 -0.046 RESID 100 (S): CB 64.139 64.139 63.904 0.235 RESID 100 (S): H 8.507 8.507 8.441 0.066 RESID 101 (A): N 126.090 126.090 125.236 0.854 RESID 101 (A): HA 4.270 4.270 4.114 0.156 RESID 101 (A): C 178.046 178.046 177.281 0.765 RESID 101 (A): CA 53.270 53.270 54.266 -0.996 RESID 101 (A): CB 19.032 19.032 18.492 0.539 RESID 101 (A): H 8.529 8.529 8.745 -0.216 RESID 102 (A): N 121.750 121.750 118.559 3.191 RESID 102 (A): HA 4.227 4.227 4.478 -0.251 RESID 102 (A): C 178.253 178.253 177.808 0.445 RESID 102 (A): CA 52.995 52.995 52.061 0.934 RESID 102 (A): CB 19.078 19.078 19.719 -0.641 RESID 102 (A): H 8.219 8.219 7.837 0.382 RESID 103 (E): N 118.819 118.819 117.867 0.952 RESID 103 (E): HA 4.202 4.202 4.446 -0.244 RESID 103 (E): C 176.515 176.515 177.339 -0.824 RESID 103 (E): CA 56.669 56.669 55.844 0.825 RESID 103 (E): CB 30.162 30.162 30.368 -0.206 RESID 103 (E): H 8.100 8.100 8.009 0.091 RESID 104 (M): N 120.178 120.178 118.214 1.964 RESID 104 (M): HA 4.332 4.332 3.996 0.336 RESID 104 (M): C 175.861 175.861 176.151 -0.290 RESID 104 (M): CA 55.869 55.869 58.015 -2.146 RESID 104 (M): CB 32.993 32.993 32.077 0.916 RESID 104 (M): H 8.086 8.086 7.788 0.298 RESID 105 (Y): N 120.369 120.369 115.368 5.001 RESID 105 (Y): HA 4.652 4.652 4.581 0.071 RESID 105 (Y): C 175.318 175.318 176.432 -1.114 RESID 105 (Y): CA 57.585 57.585 57.587 -0.002 RESID 105 (Y): CB 38.891 38.891 38.572 0.319 RESID 105 (Y): H 8.137 8.137 7.527 0.610 N HA C CA CB H RESID 4 (N): 0.731 0.061 2.229 0.764 -0.180 0.050 RESID 5 (V): 3.145 -0.527 2.012 4.425 -2.654 0.749 RESID 6 (T): 2.833 0.131 0.495 -0.788 0.109 0.962 RESID 7 (N): 2.287 0.054 1.063 -0.519 0.319 0.048 RESID 8 (K): 0.292 0.011 3.444 1.738 -0.685 0.471 RESID 9 (T): 1.666 0.003 1.014 0.410 -0.833 0.459 RESID 10 (D): -3.138 -0.024 -2.227 -1.395 -2.464 0.116 RESID 11 (P): ----- -0.210 2.283 1.154 0.241 ----- RESID 12 (R): 3.672 -0.622 4.417 3.696 0.058 0.015 RESID 13 (S): 3.751 -0.580 0.046 1.775 -2.123 0.418 RESID 14 (M): 3.297 -0.209 2.418 1.364 -1.163 0.369 RESID 15 (N): 4.464 -0.193 -3.496 0.837 -0.337 -0.353 RESID 16 (S): -7.374 -0.161 -1.654 -1.506 -0.278 -0.532 RESID 17 (R): 1.661 0.425 -0.067 -0.522 -1.437 -0.241 RESID 18 (V): -0.081 0.069 0.572 -0.528 -0.125 0.389 RESID 19 (F): -2.773 0.054 -1.269 2.191 -1.219 -0.085 RESID 20 (I): -0.518 -0.476 -0.958 -0.634 -0.644 -0.374 RESID 21 (G): 1.412 ----- -0.246 1.212 ----- -0.065 RESID 22 (N): -0.309 0.121 -0.439 -0.565 0.786 -1.239 RESID 23 (L): 0.075 -0.419 -0.573 -2.117 0.861 -0.532 RESID 24 (N): 0.930 0.373 0.286 -1.185 -1.372 0.166 RESID 25 (T): 6.680 0.308 -0.049 -0.739 -1.377 0.430 RESID 26 (L): 5.063 -0.381 1.966 0.927 -0.353 -0.071 RESID 27 (V): -0.756 -0.260 0.131 0.035 0.726 -1.089 RESID 28 (V): 0.760 -0.132 0.051 0.830 -1.320 0.606 RESID 29 (K): 2.400 0.065 1.222 -0.137 0.191 0.868 RESID 30 (K): 1.224 -0.215 -0.436 1.257 0.588 0.178 RESID 31 (S): 1.546 -0.477 2.619 2.143 -1.198 0.424 RESID 32 (D): -0.390 -0.216 -0.127 0.832 0.348 -0.680 RESID 33 (V): -0.617 -0.381 1.640 0.966 -0.625 0.155 RESID 34 (E): 2.427 -0.432 2.085 3.012 0.053 0.775 RESID 35 (A): 0.426 -0.460 2.421 2.920 -2.416 0.166 RESID 36 (I): -0.730 -0.479 2.252 1.859 0.402 0.146 RESID 37 (F): -3.129 -0.476 2.011 4.030 -3.167 0.748 RESID 38 (S): 6.605 0.140 -0.176 2.017 -0.457 0.153 RESID 39 (K): 1.474 -0.210 0.520 0.632 -0.102 -0.939 RESID 40 (Y): -4.637 -0.325 0.478 1.356 -2.004 -0.698 RESID 41 (G): 1.252 ----- -1.461 -0.815 ----- 0.005 RESID 42 (K): -3.414 -0.395 0.284 2.559 0.291 -0.329 RESID 43 (I): 0.122 -0.315 1.064 -0.498 0.245 0.171 RESID 44 (V): 1.933 -0.187 1.393 1.274 -0.609 -0.005 RESID 45 (G): 0.553 ----- -1.017 -0.817 ----- -0.041 RESID 46 (C): 5.098 -0.490 -0.430 1.462 -3.184 0.061 RESID 47 (S): 7.322 0.121 -0.242 -1.058 -0.612 -0.444 RESID 48 (V): -0.332 0.015 0.573 1.772 -0.255 0.441 RESID 49 (H): 5.184 -0.325 0.279 0.522 -0.772 -0.388 RESID 50 (K): 1.440 0.474 -1.986 -0.217 -1.581 -0.444 RESID 51 (G): 1.980 ----- 1.305 -1.044 ----- 0.496 RESID 52 (F): -3.114 -0.353 -1.365 0.905 -0.607 -0.104 RESID 53 (A): 0.386 -0.115 -1.510 -0.812 2.256 -0.076 RESID 54 (F): -4.213 0.051 1.514 -0.224 -0.248 -0.179 RESID 55 (V): -3.131 -0.173 -1.012 0.513 -0.044 -0.375 RESID 56 (Q): 1.067 -0.111 -0.629 0.296 2.206 0.371 RESID 57 (Y): 2.020 0.142 -1.325 0.972 0.108 0.120 RESID 58 (V): -0.964 0.222 1.095 -0.502 0.800 0.813 RESID 59 (N): -0.596 0.356 -0.815 0.012 1.961 -0.294 RESID 60 (E): 2.913 0.091 0.028 -1.014 0.393 -0.186 RESID 61 (R): -1.403 -0.022 0.721 0.819 0.060 0.694 RESID 62 (N): 0.101 0.036 -1.865 0.229 0.790 -1.248 RESID 63 (A): -3.353 -0.724 -0.683 -0.047 -0.211 -0.541 RESID 64 (R): -2.359 -0.223 1.249 2.658 -0.142 0.365 RESID 65 (A): 1.995 0.077 1.191 0.232 -0.314 0.310 RESID 66 (A): 4.868 -1.592 -0.054 0.231 0.010 0.081 RESID 67 (V): -1.443 -0.467 1.249 0.529 0.296 -0.855 RESID 68 (A): -1.519 -0.291 2.851 1.545 -1.149 0.113 RESID 69 (G): -2.664 ----- 0.182 0.695 ----- 0.823 RESID 70 (E): -3.146 0.184 1.197 -0.644 -0.288 -0.164 RESID 71 (D): -2.233 -0.033 0.907 1.413 0.383 0.468 RESID 72 (G): -0.254 ----- 0.146 0.553 ----- -0.131 RESID 73 (R): 3.490 -0.342 0.126 1.708 -0.558 0.243 RESID 74 (M): 3.124 -0.315 0.627 -0.157 -1.679 0.283 RESID 75 (I): 2.307 -0.111 -0.135 -0.963 -0.923 -0.387 RESID 76 (A): 1.990 0.040 -0.315 -1.112 -0.189 0.689 RESID 77 (G): -0.539 ----- -0.315 0.986 ----- 0.195 RESID 78 (Q): 0.248 -0.015 -0.223 0.097 -0.778 -0.311 RESID 79 (V): 1.857 -0.965 0.717 1.424 -1.050 0.142 RESID 80 (L): 5.503 -0.652 1.182 3.891 -0.154 0.840 RESID 81 (D): 1.980 0.094 -0.715 -0.538 0.668 -0.389 RESID 82 (I): -3.574 0.388 -0.607 -0.702 0.898 0.364 RESID 83 (N): -6.043 -0.153 0.845 0.934 0.800 -0.117 RESID 84 (L): 2.657 0.111 2.416 -0.329 -2.031 0.613 RESID 85 (A): 2.848 -0.348 1.274 2.171 -1.014 0.959 RESID 86 (A): -1.946 -0.001 -0.358 -0.254 0.316 0.419 RESID 87 (E): -0.584 0.055 -2.005 0.105 0.202 -0.082 RESID 88 (P): ----- -0.170 0.441 -0.463 -0.464 ----- RESID 89 (K): 0.238 -0.248 2.095 0.126 0.097 -0.660 RESID 90 (V): 1.572 -0.291 1.475 2.745 -2.066 0.680 RESID 91 (N): -2.791 0.116 -0.347 -0.859 -0.708 -0.359 RESID 92 (R): 5.107 0.133 0.231 -0.384 3.110 -0.062 RESID 93 (G): 2.686 ----- 0.305 1.045 ----- -0.116 RESID 94 (K): 4.888 0.350 1.724 -1.556 1.849 0.028 RESID 95 (A): 6.713 -0.232 1.176 1.331 -1.216 1.246 RESID 96 (G): 1.157 ----- -1.090 -0.962 ----- -0.337 RESID 97 (V): 0.317 0.126 -0.109 -0.274 0.889 0.288 RESID 98 (K): 6.494 0.106 0.293 0.475 0.254 1.030 RESID 99 (R): 2.900 -0.128 1.343 0.981 -2.345 0.029 RESID 100 (S): 2.025 0.006 -1.218 -0.046 0.235 0.066 RESID 101 (A): 0.854 0.156 0.765 -0.996 0.539 -0.216 RESID 102 (A): 3.191 -0.251 0.445 0.934 -0.641 0.382 RESID 103 (E): 0.952 -0.244 -0.824 0.825 -0.206 0.091 RESID 104 (M): 1.964 0.336 -0.290 -2.146 0.916 0.298 RESID 105 (Y): 5.001 0.071 -1.114 -0.002 0.319 0.610 DATA CS_STAT_INFO N RMS: 3.050 ppm Count: 100 Average Difference: -0.951 +/- 2.913 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 112 Average Difference: 0.086 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.369 ppm Count: 103 Average Difference: -0.339 +/- 1.333 ppm DATA CS_STAT_INFO CA RMS: 1.411 ppm Count: 103 Average Difference: -0.505 +/- 1.324 ppm DATA CS_STAT_INFO CB RMS: 1.162 ppm Count: 94 Average Difference: 0.308 +/- 1.126 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 100 Average Difference: -0.079 +/- 0.497 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.564 4.564 4.391 0.173 RESID 3 (S): C 173.407 173.407 174.886 -1.479 RESID 3 (S): CA 58.309 58.309 58.559 -0.250 RESID 3 (S): CB 63.980 63.980 63.697 0.283 RESID 4 (N): N 120.204 120.204 118.804 1.400 RESID 4 (N): HA 5.217 5.217 5.011 0.206 RESID 4 (N): C 176.242 176.242 173.988 2.254 RESID 4 (N): CA 53.035 53.035 52.212 0.823 RESID 4 (N): CB 38.715 38.715 38.768 -0.053 RESID 4 (N): H 8.783 8.783 8.631 0.152 RESID 5 (V): N 122.598 122.598 120.785 1.813 RESID 5 (V): HA 3.770 3.770 4.251 -0.481 RESID 5 (V): C 177.222 177.222 175.257 1.965 RESID 5 (V): CA 65.806 65.806 61.702 4.104 RESID 5 (V): CB 30.855 30.855 34.451 -3.596 RESID 5 (V): H 8.326 8.326 7.569 0.757 RESID 6 (T): N 118.450 118.450 115.698 2.752 RESID 6 (T): HA 4.682 4.682 4.552 0.130 RESID 6 (T): C 174.349 174.349 173.100 1.249 RESID 6 (T): CA 60.542 60.542 61.368 -0.826 RESID 6 (T): CB 69.771 69.771 69.427 0.344 RESID 6 (T): H 9.391 9.391 8.477 0.914 RESID 7 (N): N 120.847 120.847 117.695 3.152 RESID 7 (N): HA 4.555 4.555 4.529 0.026 RESID 7 (N): C 176.863 176.863 175.767 1.096 RESID 7 (N): CA 51.909 51.909 52.574 -0.665 RESID 7 (N): CB 38.059 38.059 37.830 0.229 RESID 7 (N): H 7.970 7.970 7.873 0.097 RESID 8 (K): N 121.736 121.736 121.844 -0.108 RESID 8 (K): HA 4.254 4.254 4.244 0.010 RESID 8 (K): C 180.141 180.141 177.355 2.786 RESID 8 (K): CA 58.221 58.221 56.680 1.541 RESID 8 (K): CB 32.290 32.290 32.857 -0.567 RESID 8 (K): H 8.577 8.577 8.269 0.308 RESID 9 (T): N 110.800 110.800 109.565 1.235 RESID 9 (T): HA 4.467 4.467 4.401 0.066 RESID 9 (T): C 174.484 174.484 173.500 0.984 RESID 9 (T): CA 61.242 61.242 61.505 -0.263 RESID 9 (T): CB 69.009 69.009 69.583 -0.574 RESID 9 (T): H 8.695 8.695 8.431 0.264 RESID 10 (D): N 120.937 120.937 123.579 -2.642 RESID 10 (D): HA 4.823 4.823 4.820 0.003 RESID 10 (D): C 173.945 173.945 176.416 -2.471 RESID 10 (D): CA 52.486 52.486 53.860 -1.374 RESID 10 (D): CB 39.550 39.550 41.817 -2.267 RESID 10 (D): H 7.908 7.908 7.838 0.070 RESID 11 (P): HA 4.150 4.150 4.401 -0.251 RESID 11 (P): C 178.420 178.420 176.421 1.999 RESID 11 (P): CA 66.213 66.213 64.705 1.508 RESID 11 (P): CB 32.155 32.155 32.014 0.141 RESID 12 (R): N 116.349 116.349 113.325 3.024 RESID 12 (R): HA 4.095 4.095 4.835 -0.740 RESID 12 (R): C 180.445 180.445 176.236 4.209 RESID 12 (R): CA 59.571 59.571 56.295 3.276 RESID 12 (R): CB 29.235 29.235 30.031 -0.796 RESID 12 (R): H 7.944 7.944 8.040 -0.096 RESID 13 (S): N 119.401 119.401 115.219 4.182 RESID 13 (S): HA 4.053 4.053 4.612 -0.559 RESID 13 (S): C 175.325 175.325 175.319 0.006 RESID 13 (S): CA 61.500 61.500 59.789 1.711 RESID 13 (S): CB 61.798 61.798 63.954 -2.156 RESID 13 (S): H 8.152 8.152 7.632 0.520 RESID 14 (M): N 120.254 120.254 117.514 2.740 RESID 14 (M): HA 4.090 4.090 4.332 -0.242 RESID 14 (M): C 178.575 178.575 175.752 2.823 RESID 14 (M): CA 58.317 58.317 57.591 0.726 RESID 14 (M): CB 31.466 31.466 33.391 -1.925 RESID 14 (M): H 8.241 8.241 7.872 0.369 RESID 15 (N): N 115.299 115.299 111.605 3.694 RESID 15 (N): HA 4.626 4.626 4.802 -0.176 RESID 15 (N): C 172.554 172.554 175.590 -3.036 RESID 15 (N): CA 54.060 54.060 53.099 0.961 RESID 15 (N): CB 38.796 38.796 38.792 0.004 RESID 15 (N): H 7.962 7.962 8.203 -0.241 RESID 16 (S): N 106.079 106.079 115.200 -9.121 RESID 16 (S): HA 4.500 4.500 4.702 -0.202 RESID 16 (S): C 172.120 172.120 173.324 -1.204 RESID 16 (S): CA 56.814 56.814 57.099 -0.284 RESID 16 (S): CB 63.439 63.439 63.375 0.064 RESID 16 (S): H 7.249 7.249 8.424 -1.175 RESID 17 (R): N 123.335 123.335 120.996 2.339 RESID 17 (R): HA 5.585 5.585 5.280 0.305 RESID 17 (R): C 174.490 174.490 174.838 -0.348 RESID 17 (R): CA 54.364 54.364 54.514 -0.150 RESID 17 (R): CB 32.858 32.858 33.841 -0.983 RESID 17 (R): H 7.400 7.400 7.715 -0.315 RESID 18 (V): N 122.241 122.241 123.170 -0.929 RESID 18 (V): HA 4.717 4.717 4.618 0.099 RESID 18 (V): C 174.862 174.862 174.276 0.586 RESID 18 (V): CA 60.723 60.723 61.272 -0.549 RESID 18 (V): CB 34.281 34.281 34.215 0.066 RESID 18 (V): H 9.264 9.264 8.947 0.317 RESID 19 (F): N 125.933 125.933 129.289 -3.356 RESID 19 (F): HA 4.466 4.466 4.305 0.161 RESID 19 (F): C 171.966 171.966 173.392 -1.426 RESID 19 (F): CA 57.123 57.123 55.187 1.936 RESID 19 (F): CB 40.945 40.945 41.664 -0.719 RESID 19 (F): H 9.162 9.162 9.192 -0.030 RESID 20 (I): N 126.425 126.425 127.437 -1.012 RESID 20 (I): HA 3.869 3.869 4.116 -0.247 RESID 20 (I): C 173.048 173.048 174.223 -1.175 RESID 20 (I): CA 59.330 59.330 60.002 -0.672 RESID 20 (I): CB 39.035 39.035 38.690 0.345 RESID 20 (I): H 7.723 7.723 8.101 -0.378 RESID 21 (G): N 113.255 113.255 111.496 1.759 RESID 21 (G): C 173.768 173.768 174.388 -0.620 RESID 21 (G): CA 43.930 43.930 43.149 0.781 RESID 21 (G): H 8.498 8.498 8.352 0.146 RESID 22 (N): N 116.172 116.172 116.149 0.023 RESID 22 (N): HA 4.429 4.429 4.291 0.138 RESID 22 (N): C 174.204 174.204 174.628 -0.424 RESID 22 (N): CA 53.518 53.518 54.223 -0.705 RESID 22 (N): CB 38.775 38.775 38.054 0.721 RESID 22 (N): H 7.227 7.227 8.336 -1.109 RESID 23 (L): N 119.429 119.429 118.643 0.786 RESID 23 (L): HA 3.943 3.943 4.265 -0.322 RESID 23 (L): C 176.550 176.550 176.150 0.400 RESID 23 (L): CA 52.577 52.577 55.033 -2.456 RESID 23 (L): CB 44.368 44.368 43.073 1.295 RESID 23 (L): H 7.110 7.110 7.362 -0.252 RESID 24 (N): N 122.292 122.292 120.443 1.849 RESID 24 (N): HA 5.072 5.072 4.621 0.451 RESID 24 (N): C 175.830 175.830 175.721 0.109 RESID 24 (N): CA 51.501 51.501 53.432 -1.931 RESID 24 (N): CB 35.591 35.591 38.217 -2.626 RESID 24 (N): H 8.975 8.975 8.872 0.103 RESID 25 (T): N 118.371 118.371 116.336 2.035 RESID 25 (T): HA 4.411 4.411 4.375 0.036 RESID 25 (T): C 175.285 175.285 175.241 0.044 RESID 25 (T): CA 63.453 63.453 62.109 1.343 RESID 25 (T): CB 67.150 67.150 69.033 -1.883 RESID 25 (T): H 8.466 8.466 8.129 0.337 RESID 26 (L): N 121.017 121.017 119.807 1.210 RESID 26 (L): HA 4.207 4.207 4.407 -0.200 RESID 26 (L): C 178.243 178.243 176.811 1.432 RESID 26 (L): CA 56.739 56.739 55.874 0.865 RESID 26 (L): CB 41.132 41.132 42.047 -0.915 RESID 26 (L): H 7.583 7.583 7.887 -0.304 RESID 27 (V): N 115.968 115.968 115.155 0.813 RESID 27 (V): HA 4.025 4.025 4.241 -0.216 RESID 27 (V): C 175.199 175.199 175.054 0.145 RESID 27 (V): CA 63.209 63.209 62.803 0.406 RESID 27 (V): CB 35.182 35.182 34.304 0.878 RESID 27 (V): H 6.846 6.846 7.365 -0.519 RESID 28 (V): N 121.753 121.753 121.148 0.605 RESID 28 (V): HA 3.867 3.867 3.979 -0.112 RESID 28 (V): C 174.351 174.351 174.356 -0.005 RESID 28 (V): CA 63.180 63.180 62.281 0.899 RESID 28 (V): CB 32.045 32.045 33.140 -1.095 RESID 28 (V): H 8.389 8.389 7.341 1.048 RESID 29 (K): N 124.108 124.108 121.394 2.714 RESID 29 (K): HA 4.628 4.628 4.533 0.095 RESID 29 (K): C 177.958 177.958 176.585 1.373 RESID 29 (K): CA 53.660 53.660 53.862 -0.202 RESID 29 (K): CB 34.456 34.456 34.276 0.180 RESID 29 (K): H 8.929 8.929 7.981 0.948 RESID 30 (K): N 123.352 123.352 122.349 1.003 RESID 30 (K): HA 3.663 3.663 3.867 -0.204 RESID 30 (K): C 177.638 177.638 178.246 -0.608 RESID 30 (K): CA 61.400 61.400 60.034 1.366 RESID 30 (K): CB 32.656 32.656 32.186 0.470 RESID 30 (K): H 8.994 8.994 8.746 0.248 RESID 31 (S): N 111.491 111.491 109.696 1.795 RESID 31 (S): HA 4.175 4.175 4.530 -0.355 RESID 31 (S): C 177.616 177.616 175.306 2.310 RESID 31 (S): CA 61.402 61.402 59.703 1.698 RESID 31 (S): CB 61.541 61.541 62.728 -1.187 RESID 31 (S): H 8.686 8.686 8.314 0.372 RESID 32 (D): N 122.114 122.114 122.468 -0.354 RESID 32 (D): HA 4.524 4.524 4.741 -0.217 RESID 32 (D): C 178.193 178.193 178.355 -0.162 RESID 32 (D): CA 57.195 57.195 56.313 0.881 RESID 32 (D): CB 41.813 41.813 41.417 0.396 RESID 32 (D): H 7.147 7.147 7.832 -0.685 RESID 33 (V): N 120.064 120.064 120.876 -0.812 RESID 33 (V): HA 3.468 3.468 3.839 -0.371 RESID 33 (V): C 178.623 178.623 177.012 1.611 RESID 33 (V): CA 67.337 67.337 66.365 0.972 RESID 33 (V): CB 31.296 31.296 31.952 -0.656 RESID 33 (V): H 7.939 7.939 7.912 0.027 RESID 34 (E): N 118.713 118.713 116.261 2.452 RESID 34 (E): HA 3.759 3.759 4.155 -0.396 RESID 34 (E): C 178.700 178.700 176.138 2.562 RESID 34 (E): CA 60.503 60.503 57.459 3.044 RESID 34 (E): CB 29.330 29.330 29.167 0.163 RESID 34 (E): H 8.641 8.641 8.033 0.608 RESID 35 (A): N 121.519 121.519 119.970 1.549 RESID 35 (A): HA 4.150 4.150 4.557 -0.407 RESID 35 (A): C 180.482 180.482 178.045 2.437 RESID 35 (A): CA 55.542 55.542 52.802 2.740 RESID 35 (A): CB 18.057 18.057 20.251 -2.194 RESID 35 (A): H 7.818 7.818 7.642 0.176 RESID 36 (I): N 117.410 117.410 117.416 -0.006 RESID 36 (I): HA 3.668 3.668 4.160 -0.492 RESID 36 (I): C 178.664 178.664 176.826 1.838 RESID 36 (I): CA 64.790 64.790 63.384 1.406 RESID 36 (I): CB 39.785 39.785 39.697 0.088 RESID 36 (I): H 7.778 7.778 7.707 0.071 RESID 37 (F): N 113.502 113.502 118.552 -5.050 RESID 37 (F): HA 4.363 4.363 4.809 -0.446 RESID 37 (F): C 179.622 179.622 177.671 1.951 RESID 37 (F): CA 62.703 62.703 59.478 3.224 RESID 37 (F): CB 37.184 37.184 39.629 -2.445 RESID 37 (F): H 8.587 8.587 8.036 0.551 RESID 38 (S): N 122.010 122.010 115.348 6.662 RESID 38 (S): HA 4.819 4.819 4.680 0.139 RESID 38 (S): C 175.438 175.438 175.462 -0.024 RESID 38 (S): CA 61.462 61.462 59.790 1.672 RESID 38 (S): CB 62.737 62.737 62.901 -0.164 RESID 38 (S): H 8.827 8.827 8.661 0.166 RESID 39 (K): N 119.345 119.345 117.507 1.838 RESID 39 (K): HA 3.967 3.967 4.212 -0.245 RESID 39 (K): C 177.063 177.063 176.467 0.596 RESID 39 (K): CA 58.259 58.259 57.516 0.743 RESID 39 (K): CB 31.562 31.562 31.860 -0.298 RESID 39 (K): H 7.057 7.057 8.045 -0.988 RESID 40 (Y): N 114.420 114.420 119.260 -4.840 RESID 40 (Y): HA 4.281 4.281 4.586 -0.305 RESID 40 (Y): C 174.841 174.841 174.390 0.451 RESID 40 (Y): CA 58.856 58.856 57.904 0.952 RESID 40 (Y): CB 38.361 38.361 40.374 -2.013 RESID 40 (Y): H 6.956 6.956 7.660 -0.704 RESID 41 (G): N 106.506 106.506 105.178 1.328 RESID 41 (G): C 170.572 170.572 172.088 -1.516 RESID 41 (G): CA 44.571 44.571 45.341 -0.770 RESID 41 (G): H 7.430 7.430 7.432 -0.002 RESID 42 (K): N 117.771 117.771 121.207 -3.436 RESID 42 (K): HA 4.201 4.201 4.575 -0.374 RESID 42 (K): C 176.535 176.535 176.285 0.250 RESID 42 (K): CA 57.132 57.132 54.671 2.461 RESID 42 (K): CB 32.956 32.956 32.639 0.317 RESID 42 (K): H 8.037 8.037 8.282 -0.245 RESID 43 (I): N 127.134 127.134 127.036 0.098 RESID 43 (I): HA 4.026 4.026 4.381 -0.355 RESID 43 (I): C 176.992 176.992 176.010 0.982 RESID 43 (I): CA 61.396 61.396 61.868 -0.472 RESID 43 (I): CB 38.867 38.867 38.720 0.147 RESID 43 (I): H 8.720 8.720 8.518 0.202 RESID 44 (V): N 121.988 121.988 120.835 1.153 RESID 44 (V): HA 4.368 4.368 4.504 -0.136 RESID 44 (V): C 176.854 176.854 174.595 2.259 RESID 44 (V): CA 61.885 61.885 60.775 1.110 RESID 44 (V): CB 32.472 32.472 32.950 -0.478 RESID 44 (V): H 8.707 8.707 8.905 -0.198 RESID 45 (G): N 109.497 109.497 106.559 2.938 RESID 45 (G): C 171.265 171.265 171.664 -0.399 RESID 45 (G): CA 45.017 45.017 45.462 -0.445 RESID 45 (G): H 7.541 7.541 7.459 0.082 RESID 46 (C): N 124.565 124.565 121.690 2.875 RESID 46 (C): HA 5.011 5.011 5.182 -0.171 RESID 46 (C): C 172.072 172.072 172.223 -0.151 RESID 46 (C): CA 57.984 57.984 57.364 0.620 RESID 46 (C): CB 28.329 28.329 30.548 -2.219 RESID 46 (C): H 8.983 8.983 8.747 0.236 RESID 47 (S): N 122.911 122.911 118.196 4.715 RESID 47 (S): HA 4.906 4.906 4.776 0.130 RESID 47 (S): C 171.848 171.848 171.743 0.105 RESID 47 (S): CA 56.487 56.487 57.273 -0.786 RESID 47 (S): CB 65.679 65.679 65.281 0.398 RESID 47 (S): H 8.568 8.568 8.990 -0.422 RESID 48 (V): N 121.488 121.488 121.165 0.323 RESID 48 (V): HA 4.142 4.142 4.158 -0.016 RESID 48 (V): C 173.990 173.990 173.490 0.500 RESID 48 (V): CA 62.247 62.247 61.116 1.131 RESID 48 (V): CB 33.867 33.867 35.260 -1.393 RESID 48 (V): H 8.588 8.588 8.100 0.488 RESID 49 (H): N 130.227 130.227 124.981 5.246 RESID 49 (H): HA 4.409 4.409 4.746 -0.337 RESID 49 (H): C 173.949 173.949 173.688 0.261 RESID 49 (H): CA 54.666 54.666 54.228 0.438 RESID 49 (H): CB 31.118 31.118 31.962 -0.845 RESID 49 (H): H 8.380 8.380 8.554 -0.174 RESID 50 (K): N 121.171 121.171 119.665 1.506 RESID 50 (K): HA 4.434 4.434 3.927 0.507 RESID 50 (K): C 175.527 175.527 177.343 -1.816 RESID 50 (K): CA 55.918 55.918 56.758 -0.840 RESID 50 (K): CB 30.421 30.421 32.649 -2.228 RESID 50 (K): H 7.717 7.717 8.152 -0.435 RESID 51 (G): N 113.993 113.993 111.374 2.619 RESID 51 (G): C 174.252 174.252 173.116 1.136 RESID 51 (G): CA 45.407 45.407 46.369 -0.962 RESID 51 (G): H 9.404 9.404 8.841 0.563 RESID 52 (F): N 112.326 112.326 114.716 -2.390 RESID 52 (F): HA 5.292 5.292 5.600 -0.308 RESID 52 (F): C 171.605 171.605 172.989 -1.384 RESID 52 (F): CA 55.254 55.254 54.350 0.904 RESID 52 (F): CB 41.041 41.041 41.441 -0.400 RESID 52 (F): H 7.006 7.006 7.094 -0.088 RESID 53 (A): N 119.722 119.722 119.258 0.464 RESID 53 (A): HA 4.808 4.808 4.769 0.039 RESID 53 (A): C 173.029 173.029 174.529 -1.500 RESID 53 (A): CA 50.296 50.296 51.039 -0.743 RESID 53 (A): CB 24.799 24.799 22.424 2.375 RESID 53 (A): H 8.677 8.677 8.490 0.187 RESID 54 (F): N 112.104 112.104 116.046 -3.942 RESID 54 (F): HA 5.580 5.580 5.719 -0.139 RESID 54 (F): C 175.794 175.794 174.226 1.568 RESID 54 (F): CA 56.714 56.714 56.998 -0.284 RESID 54 (F): CB 44.286 44.286 44.573 -0.287 RESID 54 (F): H 8.797 8.797 8.966 -0.169 RESID 55 (V): N 118.542 118.542 120.632 -2.090 RESID 55 (V): HA 4.213 4.213 4.423 -0.210 RESID 55 (V): C 172.806 172.806 173.741 -0.935 RESID 55 (V): CA 61.928 61.928 61.176 0.752 RESID 55 (V): CB 34.920 34.920 35.904 -0.984 RESID 55 (V): H 8.295 8.295 8.647 -0.352 RESID 56 (Q): N 128.473 128.473 124.623 3.850 RESID 56 (Q): HA 4.570 4.570 4.818 -0.248 RESID 56 (Q): C 173.893 173.893 174.377 -0.484 RESID 56 (Q): CA 54.264 54.264 53.981 0.283 RESID 56 (Q): CB 32.070 32.070 30.944 1.126 RESID 56 (Q): H 9.263 9.263 8.891 0.372 RESID 57 (Y): N 127.679 127.679 125.718 1.961 RESID 57 (Y): HA 5.287 5.287 5.289 -0.002 RESID 57 (Y): C 175.609 175.609 176.590 -0.981 RESID 57 (Y): CA 58.668 58.668 57.559 1.109 RESID 57 (Y): CB 40.034 40.034 40.060 -0.026 RESID 57 (Y): H 8.928 8.928 8.996 -0.068 RESID 58 (V): N 116.710 116.710 118.205 -1.495 RESID 58 (V): HA 4.115 4.115 3.972 0.143 RESID 58 (V): C 175.859 175.859 175.091 0.768 RESID 58 (V): CA 64.058 64.058 63.941 0.116 RESID 58 (V): CB 33.013 33.013 32.371 0.642 RESID 58 (V): H 9.479 9.479 8.641 0.838 RESID 59 (N): N 112.455 112.455 113.930 -1.475 RESID 59 (N): HA 5.159 5.159 4.819 0.340 RESID 59 (N): C 174.482 174.482 175.758 -1.276 RESID 59 (N): CA 51.942 51.942 51.546 0.396 RESID 59 (N): CB 42.192 42.192 39.535 2.657 RESID 59 (N): H 7.218 7.218 7.443 -0.225 RESID 60 (E): N 124.337 124.337 121.627 2.710 RESID 60 (E): HA 4.319 4.319 4.324 -0.005 RESID 60 (E): C 178.201 178.201 177.882 0.319 RESID 60 (E): CA 58.740 58.740 59.455 -0.715 RESID 60 (E): CB 30.357 30.357 29.836 0.521 RESID 60 (E): H 8.808 8.808 8.941 -0.133 RESID 61 (R): N 118.265 118.265 119.921 -1.656 RESID 61 (R): HA 3.997 3.997 4.045 -0.048 RESID 61 (R): C 179.340 179.340 178.610 0.730 RESID 61 (R): CA 59.479 59.479 58.596 0.883 RESID 61 (R): CB 29.354 29.354 29.330 0.024 RESID 61 (R): H 8.630 8.630 7.795 0.835 RESID 62 (N): N 118.081 118.081 118.041 0.040 RESID 62 (N): HA 4.280 4.280 4.281 -0.001 RESID 62 (N): C 174.851 174.851 176.778 -1.927 RESID 62 (N): CA 56.452 56.452 56.240 0.212 RESID 62 (N): CB 39.018 39.018 38.296 0.722 RESID 62 (N): H 7.785 7.785 8.897 -1.112 RESID 63 (A): N 119.543 119.543 123.153 -3.610 RESID 63 (A): HA 3.756 3.756 4.454 -0.698 RESID 63 (A): C 178.861 178.861 179.422 -0.561 RESID 63 (A): CA 54.961 54.961 55.165 -0.204 RESID 63 (A): CB 18.540 18.540 18.796 -0.256 RESID 63 (A): H 6.779 6.779 7.443 -0.664 RESID 64 (R): N 114.965 114.965 118.146 -3.181 RESID 64 (R): HA 3.842 3.842 4.143 -0.301 RESID 64 (R): C 179.775 179.775 178.629 1.146 RESID 64 (R): CA 60.190 60.190 58.720 1.470 RESID 64 (R): CB 29.313 29.313 30.174 -0.861 RESID 64 (R): H 8.755 8.755 8.078 0.677 RESID 65 (A): N 123.704 123.704 122.444 1.260 RESID 65 (A): HA 4.130 4.130 4.132 -0.002 RESID 65 (A): C 179.560 179.560 178.398 1.162 RESID 65 (A): CA 54.979 54.979 54.874 0.104 RESID 65 (A): CB 17.892 17.892 18.343 -0.451 RESID 65 (A): H 7.823 7.823 7.541 0.282 RESID 66 (A): N 123.797 123.797 118.800 4.997 RESID 66 (A): HA 2.076 2.076 3.472 -1.396 RESID 66 (A): C 179.259 179.259 179.282 -0.023 RESID 66 (A): CA 54.288 54.288 53.962 0.326 RESID 66 (A): CB 19.275 19.275 19.192 0.083 RESID 66 (A): H 7.545 7.545 7.483 0.062 RESID 67 (V): N 116.549 116.549 117.915 -1.366 RESID 67 (V): HA 3.354 3.354 3.808 -0.454 RESID 67 (V): C 177.744 177.744 176.353 1.391 RESID 67 (V): CA 66.533 66.533 66.018 0.515 RESID 67 (V): CB 31.969 31.969 31.667 0.302 RESID 67 (V): H 7.619 7.619 8.385 -0.766 RESID 68 (A): N 118.193 118.193 119.595 -1.402 RESID 68 (A): HA 4.127 4.127 4.422 -0.295 RESID 68 (A): C 180.748 180.748 177.927 2.821 RESID 68 (A): CA 54.361 54.361 52.780 1.581 RESID 68 (A): CB 18.128 18.128 19.318 -1.190 RESID 68 (A): H 7.550 7.550 7.394 0.156 RESID 69 (G): N 103.773 103.773 106.584 -2.811 RESID 69 (G): C 175.626 175.626 175.387 0.239 RESID 69 (G): CA 46.126 46.126 45.515 0.611 RESID 69 (G): H 8.140 8.140 7.463 0.677 RESID 70 (E): N 114.547 114.547 118.109 -3.562 RESID 70 (E): HA 4.636 4.636 4.381 0.255 RESID 70 (E): C 176.391 176.391 175.218 1.173 RESID 70 (E): CA 55.159 55.159 55.463 -0.304 RESID 70 (E): CB 31.265 31.265 30.999 0.266 RESID 70 (E): H 7.654 7.654 7.907 -0.253 RESID 71 (D): N 118.202 118.202 120.369 -2.167 RESID 71 (D): HA 4.287 4.287 4.315 -0.028 RESID 71 (D): C 178.698 178.698 177.749 0.949 RESID 71 (D): CA 57.531 57.531 56.063 1.468 RESID 71 (D): CB 41.371 41.371 40.964 0.407 RESID 71 (D): H 8.020 8.020 7.521 0.499 RESID 72 (G): N 114.301 114.301 113.229 1.072 RESID 72 (G): C 173.791 173.791 174.085 -0.294 RESID 72 (G): CA 45.759 45.759 45.043 0.716 RESID 72 (G): H 8.305 8.305 8.262 0.043 RESID 73 (R): N 121.994 121.994 118.606 3.388 RESID 73 (R): HA 4.195 4.195 4.602 -0.407 RESID 73 (R): C 175.187 175.187 174.713 0.474 RESID 73 (R): CA 56.502 56.502 54.364 2.138 RESID 73 (R): CB 31.252 31.252 31.877 -0.625 RESID 73 (R): H 7.980 7.980 7.774 0.206 RESID 74 (M): N 125.081 125.081 122.606 2.475 RESID 74 (M): HA 4.823 4.823 5.206 -0.383 RESID 74 (M): C 175.726 175.726 174.943 0.783 RESID 74 (M): CA 55.029 55.029 55.161 -0.132 RESID 74 (M): CB 33.092 33.092 34.503 -1.411 RESID 74 (M): H 8.712 8.712 8.434 0.278 RESID 75 (I): N 127.490 127.490 125.444 2.046 RESID 75 (I): HA 4.382 4.382 4.480 -0.098 RESID 75 (I): C 175.276 175.276 175.498 -0.222 RESID 75 (I): CA 59.804 59.804 60.872 -1.068 RESID 75 (I): CB 40.396 40.396 41.176 -0.780 RESID 75 (I): H 8.589 8.589 8.951 -0.362 RESID 76 (A): N 132.147 132.147 127.607 4.540 RESID 76 (A): HA 4.038 4.038 4.038 0.000 RESID 76 (A): C 177.205 177.205 177.721 -0.516 RESID 76 (A): CA 52.934 52.934 54.085 -1.151 RESID 76 (A): CB 17.148 17.148 17.013 0.135 RESID 76 (A): H 9.547 9.547 8.967 0.580 RESID 77 (G): N 101.695 101.695 101.844 -0.149 RESID 77 (G): C 174.205 174.205 174.154 0.051 RESID 77 (G): CA 45.763 45.763 44.931 0.832 RESID 77 (G): H 8.445 8.445 8.329 0.116 RESID 78 (Q): N 119.020 119.020 118.635 0.385 RESID 78 (Q): HA 4.729 4.729 4.720 0.009 RESID 78 (Q): C 174.046 174.046 174.208 -0.162 RESID 78 (Q): CA 54.195 54.195 54.152 0.043 RESID 78 (Q): CB 31.889 31.889 32.970 -1.081 RESID 78 (Q): H 7.720 7.720 7.910 -0.190 RESID 79 (V): N 123.374 123.374 121.445 1.929 RESID 79 (V): HA 4.012 4.012 4.951 -0.939 RESID 79 (V): C 176.347 176.347 175.633 0.714 RESID 79 (V): CA 62.655 62.655 61.269 1.386 RESID 79 (V): CB 32.084 32.084 33.021 -0.937 RESID 79 (V): H 8.532 8.532 8.398 0.134 RESID 80 (L): N 128.569 128.569 123.434 5.135 RESID 80 (L): HA 4.287 4.287 4.932 -0.645 RESID 80 (L): C 176.521 176.521 175.466 1.055 RESID 80 (L): CA 56.063 56.063 52.109 3.954 RESID 80 (L): CB 42.821 42.821 43.013 -0.192 RESID 80 (L): H 9.014 9.014 8.291 0.723 RESID 81 (D): N 124.359 124.359 122.826 1.533 RESID 81 (D): HA 5.225 5.225 5.209 0.016 RESID 81 (D): C 174.659 174.659 175.644 -0.985 RESID 81 (D): CA 52.955 52.955 54.550 -1.595 RESID 81 (D): CB 42.672 42.672 41.788 0.883 RESID 81 (D): H 7.850 7.850 8.429 -0.579 RESID 82 (I): N 123.155 123.155 124.571 -1.416 RESID 82 (I): HA 5.402 5.402 4.893 0.509 RESID 82 (I): C 174.520 174.520 175.391 -0.871 RESID 82 (I): CA 59.232 59.232 60.118 -0.887 RESID 82 (I): CB 40.963 40.963 39.786 1.177 RESID 82 (I): H 9.086 9.086 8.665 0.421 RESID 83 (N): N 116.417 116.417 122.167 -5.750 RESID 83 (N): HA 4.847 4.847 4.940 -0.093 RESID 83 (N): C 174.565 174.565 173.665 0.900 RESID 83 (N): CA 53.048 53.048 51.883 1.165 RESID 83 (N): CB 43.110 43.110 42.237 0.873 RESID 83 (N): H 8.495 8.495 8.639 -0.144 RESID 84 (L): N 123.786 123.786 122.664 1.122 RESID 84 (L): HA 4.722 4.722 4.425 0.297 RESID 84 (L): C 180.968 180.968 178.532 2.436 RESID 84 (L): CA 56.300 56.300 56.091 0.209 RESID 84 (L): CB 41.316 41.316 42.795 -1.479 RESID 84 (L): H 9.427 9.427 8.735 0.692 RESID 85 (A): N 127.571 127.571 127.016 0.555 RESID 85 (A): HA 4.048 4.048 4.381 -0.333 RESID 85 (A): C 177.931 177.931 176.749 1.182 RESID 85 (A): CA 56.296 56.296 54.101 2.195 RESID 85 (A): CB 17.953 17.953 19.117 -1.165 RESID 85 (A): H 9.295 9.295 8.309 0.986 RESID 86 (A): N 115.985 115.985 118.917 -2.932 RESID 86 (A): HA 4.411 4.411 4.435 -0.024 RESID 86 (A): C 176.152 176.152 176.329 -0.177 RESID 86 (A): CA 51.772 51.772 51.711 0.061 RESID 86 (A): CB 19.325 19.325 19.742 -0.417 RESID 86 (A): H 8.657 8.657 8.205 0.452 RESID 87 (E): N 118.975 118.975 118.884 0.091 RESID 87 (E): HA 4.735 4.735 4.737 -0.002 RESID 87 (E): C 171.676 171.676 174.407 -2.731 RESID 87 (E): CA 53.148 53.148 53.266 -0.118 RESID 87 (E): CB 29.916 29.916 29.205 0.711 RESID 87 (E): H 7.913 7.913 7.690 0.223 RESID 88 (P): HA 4.347 4.347 4.482 -0.135 RESID 88 (P): C 177.303 177.303 176.668 0.635 RESID 88 (P): CA 62.878 62.878 62.549 0.329 RESID 88 (P): CB 31.902 31.902 31.360 0.542 RESID 89 (K): N 121.335 121.335 118.141 3.194 RESID 89 (K): HA 4.240 4.240 4.207 0.033 RESID 89 (K): C 177.689 177.689 176.601 1.088 RESID 89 (K): CA 56.751 56.751 56.767 -0.017 RESID 89 (K): CB 33.436 33.436 31.875 1.561 RESID 89 (K): H 8.020 8.020 7.608 0.412 RESID 90 (V): N 120.786 120.786 120.200 0.586 RESID 90 (V): HA 3.922 3.922 4.207 -0.285 RESID 90 (V): C 176.169 176.169 175.920 0.249 RESID 90 (V): CA 63.298 63.298 60.964 2.334 RESID 90 (V): CB 32.267 32.267 33.797 -1.530 RESID 90 (V): H 8.232 8.232 7.571 0.661 RESID 91 (N): N 119.214 119.214 120.817 -1.603 RESID 91 (N): HA 4.659 4.659 4.592 0.067 RESID 91 (N): C 175.172 175.172 175.939 -0.767 RESID 91 (N): CA 53.028 53.028 53.755 -0.727 RESID 91 (N): CB 38.169 38.169 38.475 -0.306 RESID 91 (N): H 8.453 8.453 8.583 -0.130 RESID 92 (R): N 120.709 120.709 117.288 3.421 RESID 92 (R): HA 4.254 4.254 4.130 0.124 RESID 92 (R): C 176.991 176.991 177.194 -0.203 RESID 92 (R): CA 56.500 56.500 56.751 -0.251 RESID 92 (R): CB 30.607 30.607 29.989 0.618 RESID 92 (R): H 7.925 7.925 8.098 -0.173 RESID 93 (G): N 110.299 110.299 104.660 5.639 RESID 93 (G): C 174.245 174.245 173.699 0.546 RESID 93 (G): CA 45.416 45.416 45.570 -0.154 RESID 93 (G): H 8.593 8.593 8.182 0.411 RESID 94 (K): N 120.781 120.781 119.695 1.086 RESID 94 (K): HA 4.294 4.294 3.822 0.472 RESID 94 (K): C 176.524 176.524 175.779 0.745 RESID 94 (K): CA 56.107 56.107 56.538 -0.431 RESID 94 (K): CB 33.140 33.140 32.375 0.765 RESID 94 (K): H 8.126 8.126 8.379 -0.253 RESID 95 (A): N 125.012 125.012 122.468 2.544 RESID 95 (A): HA 4.299 4.299 4.108 0.191 RESID 95 (A): C 178.324 178.324 178.259 0.065 RESID 95 (A): CA 52.801 52.801 52.733 0.068 RESID 95 (A): CB 19.178 19.178 19.099 0.079 RESID 95 (A): H 8.435 8.435 8.438 -0.003 RESID 96 (G): N 108.312 108.312 104.379 3.933 RESID 96 (G): C 174.095 174.095 175.587 -1.492 RESID 96 (G): CA 45.282 45.282 45.737 -0.455 RESID 96 (G): H 8.414 8.414 8.739 -0.325 RESID 97 (V): N 119.818 119.818 118.830 0.988 RESID 97 (V): HA 4.072 4.072 3.958 0.114 RESID 97 (V): C 176.155 176.155 176.658 -0.503 RESID 97 (V): CA 62.344 62.344 63.672 -1.328 RESID 97 (V): CB 32.757 32.757 31.453 1.304 RESID 97 (V): H 7.919 7.919 7.859 0.060 RESID 98 (K): N 125.912 125.912 120.379 5.533 RESID 98 (K): HA 4.333 4.333 4.355 -0.022 RESID 98 (K): C 176.426 176.426 176.195 0.231 RESID 98 (K): CA 56.169 56.169 55.830 0.339 RESID 98 (K): CB 33.048 33.048 33.017 0.031 RESID 98 (K): H 8.466 8.466 7.540 0.926 RESID 99 (R): N 123.544 123.544 119.771 3.773 RESID 99 (R): HA 4.369 4.369 4.629 -0.260 RESID 99 (R): C 176.230 176.230 176.102 0.128 RESID 99 (R): CA 55.994 55.994 55.071 0.923 RESID 99 (R): CB 31.164 31.164 32.020 -0.856 RESID 99 (R): H 8.468 8.468 8.499 -0.031 RESID 100 (S): N 117.781 117.781 115.911 1.870 RESID 100 (S): HA 4.452 4.452 4.494 -0.042 RESID 100 (S): C 174.555 174.555 176.682 -2.127 RESID 100 (S): CA 58.036 58.036 57.086 0.951 RESID 100 (S): CB 64.139 64.139 64.305 -0.166 RESID 100 (S): H 8.507 8.507 8.697 -0.190 RESID 101 (A): N 126.090 126.090 129.449 -3.359 RESID 101 (A): HA 4.270 4.270 4.195 0.075 RESID 101 (A): C 178.046 178.046 177.338 0.708 RESID 101 (A): CA 53.270 53.270 54.162 -0.892 RESID 101 (A): CB 19.032 19.032 18.270 0.762 RESID 101 (A): H 8.529 8.529 8.792 -0.263 RESID 102 (A): N 121.750 121.750 119.381 2.369 RESID 102 (A): HA 4.227 4.227 4.351 -0.124 RESID 102 (A): C 178.253 178.253 177.770 0.483 RESID 102 (A): CA 52.995 52.995 52.581 0.414 RESID 102 (A): CB 19.078 19.078 19.889 -0.811 RESID 102 (A): H 8.219 8.219 7.665 0.554 RESID 103 (E): N 118.819 118.819 118.102 0.717 RESID 103 (E): HA 4.202 4.202 4.713 -0.511 RESID 103 (E): C 176.515 176.515 176.011 0.504 RESID 103 (E): CA 56.669 56.669 55.317 1.352 RESID 103 (E): CB 30.162 30.162 31.186 -1.024 RESID 103 (E): H 8.100 8.100 7.932 0.168 RESID 104 (M): N 120.178 120.178 120.391 -0.213 RESID 104 (M): HA 4.332 4.332 4.461 -0.129 RESID 104 (M): C 175.861 175.861 176.397 -0.536 RESID 104 (M): CA 55.869 55.869 55.898 -0.029 RESID 104 (M): CB 32.993 32.993 32.350 0.643 RESID 104 (M): H 8.086 8.086 7.804 0.282 RESID 105 (Y): N 120.369 120.369 117.501 2.868 RESID 105 (Y): HA 4.652 4.652 4.155 0.497 RESID 105 (Y): C 175.318 175.318 175.987 -0.669 RESID 105 (Y): CA 57.585 57.585 58.244 -0.659 RESID 105 (Y): CB 38.891 38.891 36.564 2.327 RESID 105 (Y): H 8.137 8.137 8.775 -0.638 N HA C CA CB H RESID 4 (N): 1.400 0.206 2.254 0.823 -0.053 0.152 RESID 5 (V): 1.813 -0.481 1.965 4.104 -3.596 0.757 RESID 6 (T): 2.752 0.130 1.249 -0.826 0.344 0.914 RESID 7 (N): 3.152 0.026 1.096 -0.665 0.229 0.097 RESID 8 (K): -0.108 0.010 2.786 1.541 -0.567 0.308 RESID 9 (T): 1.235 0.066 0.984 -0.263 -0.574 0.264 RESID 10 (D): -2.642 0.003 -2.471 -1.374 -2.267 0.070 RESID 11 (P): ----- -0.251 1.999 1.508 0.141 ----- RESID 12 (R): 3.024 -0.740 4.209 3.276 -0.796 -0.096 RESID 13 (S): 4.182 -0.559 0.006 1.711 -2.156 0.520 RESID 14 (M): 2.740 -0.242 2.823 0.726 -1.925 0.369 RESID 15 (N): 3.694 -0.176 -3.036 0.961 0.004 -0.241 RESID 16 (S): -9.121 -0.202 -1.204 -0.284 0.064 -1.175 RESID 17 (R): 2.339 0.305 -0.348 -0.150 -0.983 -0.315 RESID 18 (V): -0.929 0.099 0.586 -0.549 0.066 0.317 RESID 19 (F): -3.356 0.161 -1.426 1.936 -0.719 -0.030 RESID 20 (I): -1.012 -0.247 -1.175 -0.672 0.345 -0.378 RESID 21 (G): 1.759 ----- -0.620 0.781 ----- 0.146 RESID 22 (N): 0.023 0.138 -0.424 -0.705 0.721 -1.109 RESID 23 (L): 0.786 -0.322 0.400 -2.456 1.295 -0.252 RESID 24 (N): 1.849 0.451 0.109 -1.931 -2.626 0.103 RESID 25 (T): 2.035 0.036 0.044 1.343 -1.883 0.337 RESID 26 (L): 1.210 -0.200 1.432 0.865 -0.915 -0.304 RESID 27 (V): 0.813 -0.216 0.145 0.406 0.878 -0.519 RESID 28 (V): 0.605 -0.112 -0.005 0.899 -1.095 1.048 RESID 29 (K): 2.714 0.095 1.373 -0.202 0.180 0.948 RESID 30 (K): 1.003 -0.204 -0.608 1.366 0.470 0.248 RESID 31 (S): 1.795 -0.355 2.310 1.698 -1.187 0.372 RESID 32 (D): -0.354 -0.217 -0.162 0.881 0.396 -0.685 RESID 33 (V): -0.812 -0.371 1.611 0.972 -0.656 0.027 RESID 34 (E): 2.452 -0.396 2.562 3.044 0.163 0.608 RESID 35 (A): 1.549 -0.407 2.437 2.740 -2.194 0.176 RESID 36 (I): -0.006 -0.492 1.838 1.406 0.088 0.071 RESID 37 (F): -5.050 -0.446 1.951 3.224 -2.445 0.551 RESID 38 (S): 6.662 0.139 -0.024 1.672 -0.164 0.166 RESID 39 (K): 1.838 -0.245 0.596 0.743 -0.298 -0.988 RESID 40 (Y): -4.840 -0.305 0.451 0.952 -2.013 -0.704 RESID 41 (G): 1.328 ----- -1.516 -0.770 ----- -0.002 RESID 42 (K): -3.436 -0.374 0.250 2.461 0.317 -0.245 RESID 43 (I): 0.098 -0.355 0.982 -0.472 0.147 0.202 RESID 44 (V): 1.153 -0.136 2.259 1.110 -0.478 -0.198 RESID 45 (G): 2.938 ----- -0.399 -0.445 ----- 0.082 RESID 46 (C): 2.875 -0.171 -0.151 0.620 -2.219 0.236 RESID 47 (S): 4.715 0.130 0.105 -0.786 0.398 -0.422 RESID 48 (V): 0.323 -0.016 0.500 1.131 -1.393 0.488 RESID 49 (H): 5.246 -0.337 0.261 0.438 -0.845 -0.174 RESID 50 (K): 1.506 0.507 -1.816 -0.840 -2.228 -0.435 RESID 51 (G): 2.619 ----- 1.136 -0.962 ----- 0.563 RESID 52 (F): -2.390 -0.308 -1.384 0.904 -0.400 -0.088 RESID 53 (A): 0.464 0.039 -1.500 -0.743 2.375 0.187 RESID 54 (F): -3.942 -0.139 1.568 -0.284 -0.287 -0.169 RESID 55 (V): -2.090 -0.210 -0.935 0.752 -0.984 -0.352 RESID 56 (Q): 3.850 -0.248 -0.484 0.283 1.126 0.372 RESID 57 (Y): 1.961 -0.002 -0.981 1.109 -0.026 -0.068 RESID 58 (V): -1.495 0.143 0.768 0.116 0.642 0.838 RESID 59 (N): -1.475 0.340 -1.276 0.396 2.657 -0.225 RESID 60 (E): 2.710 -0.005 0.319 -0.715 0.521 -0.133 RESID 61 (R): -1.656 -0.048 0.730 0.883 0.024 0.835 RESID 62 (N): 0.040 -0.001 -1.927 0.212 0.722 -1.112 RESID 63 (A): -3.610 -0.698 -0.561 -0.204 -0.256 -0.664 RESID 64 (R): -3.181 -0.301 1.146 1.470 -0.861 0.677 RESID 65 (A): 1.260 -0.002 1.162 0.104 -0.451 0.282 RESID 66 (A): 4.997 -1.396 -0.023 0.326 0.083 0.062 RESID 67 (V): -1.366 -0.454 1.391 0.515 0.302 -0.766 RESID 68 (A): -1.402 -0.295 2.821 1.581 -1.190 0.156 RESID 69 (G): -2.811 ----- 0.239 0.611 ----- 0.677 RESID 70 (E): -3.562 0.255 1.173 -0.304 0.266 -0.253 RESID 71 (D): -2.167 -0.028 0.949 1.468 0.407 0.499 RESID 72 (G): 1.072 ----- -0.294 0.716 ----- 0.043 RESID 73 (R): 3.388 -0.407 0.474 2.138 -0.625 0.206 RESID 74 (M): 2.475 -0.383 0.783 -0.132 -1.411 0.278 RESID 75 (I): 2.046 -0.098 -0.222 -1.068 -0.780 -0.362 RESID 76 (A): 4.540 0.000 -0.516 -1.151 0.135 0.580 RESID 77 (G): -0.149 ----- 0.051 0.832 ----- 0.116 RESID 78 (Q): 0.385 0.009 -0.162 0.043 -1.081 -0.190 RESID 79 (V): 1.929 -0.939 0.714 1.386 -0.937 0.134 RESID 80 (L): 5.135 -0.645 1.055 3.954 -0.192 0.723 RESID 81 (D): 1.533 0.016 -0.985 -1.595 0.883 -0.579 RESID 82 (I): -1.416 0.509 -0.871 -0.887 1.177 0.421 RESID 83 (N): -5.750 -0.093 0.900 1.165 0.873 -0.144 RESID 84 (L): 1.122 0.297 2.436 0.209 -1.479 0.692 RESID 85 (A): 0.555 -0.333 1.182 2.195 -1.165 0.986 RESID 86 (A): -2.932 -0.024 -0.177 0.061 -0.417 0.452 RESID 87 (E): 0.091 -0.002 -2.731 -0.118 0.711 0.223 RESID 88 (P): ----- -0.135 0.635 0.329 0.542 ----- RESID 89 (K): 3.194 0.033 1.088 -0.017 1.561 0.412 RESID 90 (V): 0.586 -0.285 0.249 2.334 -1.530 0.661 RESID 91 (N): -1.603 0.067 -0.767 -0.727 -0.306 -0.130 RESID 92 (R): 3.421 0.124 -0.203 -0.251 0.618 -0.173 RESID 93 (G): 5.639 ----- 0.546 -0.154 ----- 0.411 RESID 94 (K): 1.086 0.472 0.745 -0.431 0.765 -0.253 RESID 95 (A): 2.544 0.191 0.065 0.068 0.079 -0.003 RESID 96 (G): 3.933 ----- -1.492 -0.455 ----- -0.325 RESID 97 (V): 0.988 0.114 -0.503 -1.328 1.304 0.060 RESID 98 (K): 5.533 -0.022 0.231 0.339 0.031 0.926 RESID 99 (R): 3.773 -0.260 0.128 0.923 -0.856 -0.031 RESID 100 (S): 1.870 -0.042 -2.127 0.951 -0.166 -0.190 RESID 101 (A): -3.359 0.075 0.708 -0.892 0.762 -0.263 RESID 102 (A): 2.369 -0.124 0.483 0.414 -0.811 0.554 RESID 103 (E): 0.717 -0.511 0.504 1.352 -1.024 0.168 RESID 104 (M): -0.213 -0.129 -0.536 -0.029 0.643 0.282 RESID 105 (Y): 2.868 0.497 -0.669 -0.659 2.327 -0.638 DATA CS_STAT_INFO N RMS: 2.858 ppm Count: 100 Average Difference: -0.761 +/- 2.769 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 112 Average Difference: 0.059 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.331 ppm Count: 103 Average Difference: -0.289 +/- 1.305 ppm DATA CS_STAT_INFO CA RMS: 1.296 ppm Count: 103 Average Difference: -0.473 +/- 1.213 ppm DATA CS_STAT_INFO CB RMS: 1.146 ppm Count: 94 Average Difference: 0.271 +/- 1.119 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 100 Average Difference: -0.077 +/- 0.478 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.564 4.564 4.358 0.206 RESID 3 (S): C 173.407 173.407 174.807 -1.400 RESID 3 (S): CA 58.309 58.309 58.854 -0.545 RESID 3 (S): CB 63.980 63.980 63.698 0.282 RESID 4 (N): N 120.204 120.204 118.921 1.283 RESID 4 (N): HA 5.217 5.217 5.034 0.183 RESID 4 (N): C 176.242 176.242 174.239 2.003 RESID 4 (N): CA 53.035 53.035 51.908 1.127 RESID 4 (N): CB 38.715 38.715 38.326 0.389 RESID 4 (N): H 8.783 8.783 8.638 0.145 RESID 5 (V): N 122.598 122.598 119.568 3.030 RESID 5 (V): HA 3.770 3.770 4.281 -0.511 RESID 5 (V): C 177.222 177.222 175.343 1.879 RESID 5 (V): CA 65.806 65.806 61.492 4.314 RESID 5 (V): CB 30.855 30.855 34.089 -3.234 RESID 5 (V): H 8.326 8.326 7.461 0.865 RESID 6 (T): N 118.450 118.450 115.739 2.711 RESID 6 (T): HA 4.682 4.682 4.514 0.168 RESID 6 (T): C 174.349 174.349 173.710 0.639 RESID 6 (T): CA 60.542 60.542 61.031 -0.488 RESID 6 (T): CB 69.771 69.771 70.133 -0.362 RESID 6 (T): H 9.391 9.391 8.362 1.029 RESID 7 (N): N 120.847 120.847 119.565 1.282 RESID 7 (N): HA 4.555 4.555 4.531 0.024 RESID 7 (N): C 176.863 176.863 174.369 2.494 RESID 7 (N): CA 51.909 51.909 53.157 -1.248 RESID 7 (N): CB 38.059 38.059 38.899 -0.840 RESID 7 (N): H 7.970 7.970 7.827 0.143 RESID 8 (K): N 121.736 121.736 115.395 6.341 RESID 8 (K): HA 4.254 4.254 4.055 0.199 RESID 8 (K): C 180.141 180.141 176.094 4.047 RESID 8 (K): CA 58.221 58.221 57.595 0.626 RESID 8 (K): CB 32.290 32.290 32.354 -0.064 RESID 8 (K): H 8.577 8.577 8.347 0.230 RESID 9 (T): N 110.800 110.800 109.344 1.456 RESID 9 (T): HA 4.467 4.467 4.372 0.095 RESID 9 (T): C 174.484 174.484 173.394 1.090 RESID 9 (T): CA 61.242 61.242 61.165 0.077 RESID 9 (T): CB 69.009 69.009 69.373 -0.363 RESID 9 (T): H 8.695 8.695 8.350 0.345 RESID 10 (D): N 120.937 120.937 123.792 -2.855 RESID 10 (D): HA 4.823 4.823 4.785 0.038 RESID 10 (D): C 173.945 173.945 176.613 -2.668 RESID 10 (D): CA 52.486 52.486 53.946 -1.460 RESID 10 (D): CB 39.550 39.550 41.714 -2.164 RESID 10 (D): H 7.908 7.908 8.043 -0.135 RESID 11 (P): HA 4.150 4.150 4.398 -0.248 RESID 11 (P): C 178.420 178.420 176.500 1.920 RESID 11 (P): CA 66.213 66.213 64.762 1.451 RESID 11 (P): CB 32.155 32.155 32.026 0.129 RESID 12 (R): N 116.349 116.349 113.590 2.759 RESID 12 (R): HA 4.095 4.095 4.799 -0.704 RESID 12 (R): C 180.445 180.445 176.311 4.134 RESID 12 (R): CA 59.571 59.571 56.222 3.349 RESID 12 (R): CB 29.235 29.235 29.601 -0.366 RESID 12 (R): H 7.944 7.944 7.951 -0.007 RESID 13 (S): N 119.401 119.401 114.707 4.694 RESID 13 (S): HA 4.053 4.053 4.667 -0.614 RESID 13 (S): C 175.325 175.325 175.971 -0.646 RESID 13 (S): CA 61.500 61.500 59.123 2.377 RESID 13 (S): CB 61.798 61.798 64.039 -2.241 RESID 13 (S): H 8.152 8.152 7.641 0.511 RESID 14 (M): N 120.254 120.254 118.079 2.175 RESID 14 (M): HA 4.090 4.090 4.270 -0.180 RESID 14 (M): C 178.575 178.575 175.898 2.677 RESID 14 (M): CA 58.317 58.317 58.042 0.275 RESID 14 (M): CB 31.466 31.466 32.696 -1.230 RESID 14 (M): H 8.241 8.241 7.964 0.277 RESID 15 (N): N 115.299 115.299 109.236 6.063 RESID 15 (N): HA 4.626 4.626 4.874 -0.248 RESID 15 (N): C 172.554 172.554 175.164 -2.610 RESID 15 (N): CA 54.060 54.060 52.747 1.313 RESID 15 (N): CB 38.796 38.796 39.238 -0.442 RESID 15 (N): H 7.962 7.962 8.216 -0.254 RESID 16 (S): N 106.079 106.079 113.464 -7.385 RESID 16 (S): HA 4.500 4.500 4.994 -0.494 RESID 16 (S): C 172.120 172.120 174.306 -2.186 RESID 16 (S): CA 56.814 56.814 57.924 -1.110 RESID 16 (S): CB 63.439 63.439 64.697 -1.258 RESID 16 (S): H 7.249 7.249 7.831 -0.582 RESID 17 (R): N 123.335 123.335 121.428 1.907 RESID 17 (R): HA 5.585 5.585 5.210 0.375 RESID 17 (R): C 174.490 174.490 174.597 -0.107 RESID 17 (R): CA 54.364 54.364 54.942 -0.578 RESID 17 (R): CB 32.858 32.858 33.330 -0.472 RESID 17 (R): H 7.400 7.400 7.392 0.008 RESID 18 (V): N 122.241 122.241 118.296 3.945 RESID 18 (V): HA 4.717 4.717 4.547 0.170 RESID 18 (V): C 174.862 174.862 174.472 0.390 RESID 18 (V): CA 60.723 60.723 61.533 -0.810 RESID 18 (V): CB 34.281 34.281 34.814 -0.533 RESID 18 (V): H 9.264 9.264 8.764 0.500 RESID 19 (F): N 125.933 125.933 128.487 -2.554 RESID 19 (F): HA 4.466 4.466 4.225 0.241 RESID 19 (F): C 171.966 171.966 173.674 -1.708 RESID 19 (F): CA 57.123 57.123 55.180 1.943 RESID 19 (F): CB 40.945 40.945 41.693 -0.748 RESID 19 (F): H 9.162 9.162 9.085 0.077 RESID 20 (I): N 126.425 126.425 126.909 -0.484 RESID 20 (I): HA 3.869 3.869 4.117 -0.248 RESID 20 (I): C 173.048 173.048 174.335 -1.287 RESID 20 (I): CA 59.330 59.330 60.035 -0.705 RESID 20 (I): CB 39.035 39.035 38.444 0.591 RESID 20 (I): H 7.723 7.723 8.053 -0.330 RESID 21 (G): N 113.255 113.255 110.427 2.828 RESID 21 (G): C 173.768 173.768 174.398 -0.630 RESID 21 (G): CA 43.930 43.930 43.218 0.712 RESID 21 (G): H 8.498 8.498 7.980 0.518 RESID 22 (N): N 116.172 116.172 115.082 1.090 RESID 22 (N): HA 4.429 4.429 4.310 0.119 RESID 22 (N): C 174.204 174.204 174.529 -0.325 RESID 22 (N): CA 53.518 53.518 54.155 -0.637 RESID 22 (N): CB 38.775 38.775 38.283 0.492 RESID 22 (N): H 7.227 7.227 8.379 -1.152 RESID 23 (L): N 119.429 119.429 118.355 1.074 RESID 23 (L): HA 3.943 3.943 4.318 -0.375 RESID 23 (L): C 176.550 176.550 176.924 -0.374 RESID 23 (L): CA 52.577 52.577 54.619 -2.042 RESID 23 (L): CB 44.368 44.368 43.174 1.194 RESID 23 (L): H 7.110 7.110 7.441 -0.331 RESID 24 (N): N 122.292 122.292 122.517 -0.225 RESID 24 (N): HA 5.072 5.072 4.557 0.515 RESID 24 (N): C 175.830 175.830 176.003 -0.173 RESID 24 (N): CA 51.501 51.501 55.571 -4.070 RESID 24 (N): CB 35.591 35.591 38.863 -3.272 RESID 24 (N): H 8.975 8.975 8.950 0.025 RESID 25 (T): N 118.371 118.371 106.880 11.491 RESID 25 (T): HA 4.411 4.411 3.938 0.473 RESID 25 (T): C 175.285 175.285 174.298 0.987 RESID 25 (T): CA 63.453 63.453 63.612 -0.159 RESID 25 (T): CB 67.150 67.150 68.001 -0.851 RESID 25 (T): H 8.466 8.466 8.096 0.370 RESID 26 (L): N 121.017 121.017 117.586 3.431 RESID 26 (L): HA 4.207 4.207 4.442 -0.235 RESID 26 (L): C 178.243 178.243 176.739 1.504 RESID 26 (L): CA 56.739 56.739 56.130 0.609 RESID 26 (L): CB 41.132 41.132 42.261 -1.129 RESID 26 (L): H 7.583 7.583 7.873 -0.290 RESID 27 (V): N 115.968 115.968 115.664 0.304 RESID 27 (V): HA 4.025 4.025 4.292 -0.267 RESID 27 (V): C 175.199 175.199 175.873 -0.674 RESID 27 (V): CA 63.209 63.209 62.678 0.530 RESID 27 (V): CB 35.182 35.182 33.027 2.155 RESID 27 (V): H 6.846 6.846 7.520 -0.674 RESID 28 (V): N 121.753 121.753 121.668 0.085 RESID 28 (V): HA 3.867 3.867 3.978 -0.111 RESID 28 (V): C 174.351 174.351 174.932 -0.581 RESID 28 (V): CA 63.180 63.180 62.602 0.578 RESID 28 (V): CB 32.045 32.045 32.969 -0.924 RESID 28 (V): H 8.389 8.389 7.734 0.655 RESID 29 (K): N 124.108 124.108 121.691 2.417 RESID 29 (K): HA 4.628 4.628 4.526 0.102 RESID 29 (K): C 177.958 177.958 176.447 1.511 RESID 29 (K): CA 53.660 53.660 53.892 -0.231 RESID 29 (K): CB 34.456 34.456 34.789 -0.333 RESID 29 (K): H 8.929 8.929 8.097 0.832 RESID 30 (K): N 123.352 123.352 121.840 1.512 RESID 30 (K): HA 3.663 3.663 3.916 -0.253 RESID 30 (K): C 177.638 177.638 178.294 -0.656 RESID 30 (K): CA 61.400 61.400 58.636 2.764 RESID 30 (K): CB 32.656 32.656 31.617 1.039 RESID 30 (K): H 8.994 8.994 8.716 0.278 RESID 31 (S): N 111.491 111.491 108.518 2.973 RESID 31 (S): HA 4.175 4.175 4.760 -0.585 RESID 31 (S): C 177.616 177.616 174.799 2.817 RESID 31 (S): CA 61.402 61.402 58.715 2.687 RESID 31 (S): CB 61.541 61.541 62.986 -1.445 RESID 31 (S): H 8.686 8.686 8.100 0.586 RESID 32 (D): N 122.114 122.114 122.649 -0.535 RESID 32 (D): HA 4.524 4.524 4.739 -0.215 RESID 32 (D): C 178.193 178.193 178.562 -0.369 RESID 32 (D): CA 57.195 57.195 56.296 0.899 RESID 32 (D): CB 41.813 41.813 41.706 0.107 RESID 32 (D): H 7.147 7.147 8.050 -0.903 RESID 33 (V): N 120.064 120.064 120.173 -0.109 RESID 33 (V): HA 3.468 3.468 3.882 -0.414 RESID 33 (V): C 178.623 178.623 177.059 1.564 RESID 33 (V): CA 67.337 67.337 66.300 1.037 RESID 33 (V): CB 31.296 31.296 31.410 -0.114 RESID 33 (V): H 7.939 7.939 8.030 -0.091 RESID 34 (E): N 118.713 118.713 115.851 2.862 RESID 34 (E): HA 3.759 3.759 4.159 -0.400 RESID 34 (E): C 178.700 178.700 176.248 2.452 RESID 34 (E): CA 60.503 60.503 57.565 2.938 RESID 34 (E): CB 29.330 29.330 28.845 0.485 RESID 34 (E): H 8.641 8.641 7.861 0.780 RESID 35 (A): N 121.519 121.519 120.182 1.337 RESID 35 (A): HA 4.150 4.150 4.542 -0.392 RESID 35 (A): C 180.482 180.482 178.231 2.251 RESID 35 (A): CA 55.542 55.542 52.772 2.770 RESID 35 (A): CB 18.057 18.057 20.222 -2.165 RESID 35 (A): H 7.818 7.818 7.674 0.144 RESID 36 (I): N 117.410 117.410 118.119 -0.709 RESID 36 (I): HA 3.668 3.668 4.151 -0.483 RESID 36 (I): C 178.664 178.664 176.459 2.205 RESID 36 (I): CA 64.790 64.790 62.980 1.810 RESID 36 (I): CB 39.785 39.785 39.375 0.410 RESID 36 (I): H 7.778 7.778 7.605 0.173 RESID 37 (F): N 113.502 113.502 116.969 -3.467 RESID 37 (F): HA 4.363 4.363 4.804 -0.441 RESID 37 (F): C 179.622 179.622 177.513 2.109 RESID 37 (F): CA 62.703 62.703 58.705 3.998 RESID 37 (F): CB 37.184 37.184 40.305 -3.121 RESID 37 (F): H 8.587 8.587 7.811 0.776 RESID 38 (S): N 122.010 122.010 115.406 6.604 RESID 38 (S): HA 4.819 4.819 4.667 0.152 RESID 38 (S): C 175.438 175.438 175.473 -0.035 RESID 38 (S): CA 61.462 61.462 59.789 1.673 RESID 38 (S): CB 62.737 62.737 62.893 -0.156 RESID 38 (S): H 8.827 8.827 8.653 0.174 RESID 39 (K): N 119.345 119.345 117.515 1.830 RESID 39 (K): HA 3.967 3.967 4.174 -0.207 RESID 39 (K): C 177.063 177.063 176.445 0.618 RESID 39 (K): CA 58.259 58.259 57.586 0.673 RESID 39 (K): CB 31.562 31.562 31.844 -0.282 RESID 39 (K): H 7.057 7.057 8.025 -0.968 RESID 40 (Y): N 114.420 114.420 118.954 -4.534 RESID 40 (Y): HA 4.281 4.281 4.570 -0.289 RESID 40 (Y): C 174.841 174.841 174.269 0.572 RESID 40 (Y): CA 58.856 58.856 57.254 1.603 RESID 40 (Y): CB 38.361 38.361 40.017 -1.656 RESID 40 (Y): H 6.956 6.956 7.690 -0.734 RESID 41 (G): N 106.506 106.506 105.174 1.332 RESID 41 (G): C 170.572 170.572 172.461 -1.889 RESID 41 (G): CA 44.571 44.571 45.124 -0.553 RESID 41 (G): H 7.430 7.430 7.323 0.107 RESID 42 (K): N 117.771 117.771 121.239 -3.468 RESID 42 (K): HA 4.201 4.201 4.556 -0.355 RESID 42 (K): C 176.535 176.535 176.277 0.258 RESID 42 (K): CA 57.132 57.132 54.714 2.418 RESID 42 (K): CB 32.956 32.956 32.614 0.342 RESID 42 (K): H 8.037 8.037 8.267 -0.230 RESID 43 (I): N 127.134 127.134 127.048 0.086 RESID 43 (I): HA 4.026 4.026 4.405 -0.379 RESID 43 (I): C 176.992 176.992 176.025 0.967 RESID 43 (I): CA 61.396 61.396 61.843 -0.447 RESID 43 (I): CB 38.867 38.867 38.725 0.142 RESID 43 (I): H 8.720 8.720 8.480 0.240 RESID 44 (V): N 121.988 121.988 120.807 1.181 RESID 44 (V): HA 4.368 4.368 4.501 -0.133 RESID 44 (V): C 176.854 176.854 174.555 2.299 RESID 44 (V): CA 61.885 61.885 60.770 1.115 RESID 44 (V): CB 32.472 32.472 32.977 -0.505 RESID 44 (V): H 8.707 8.707 8.911 -0.204 RESID 45 (G): N 109.497 109.497 106.773 2.724 RESID 45 (G): C 171.265 171.265 171.598 -0.333 RESID 45 (G): CA 45.017 45.017 45.456 -0.439 RESID 45 (G): H 7.541 7.541 7.465 0.076 RESID 46 (C): N 124.565 124.565 120.462 4.103 RESID 46 (C): HA 5.011 5.011 5.130 -0.119 RESID 46 (C): C 172.072 172.072 172.192 -0.120 RESID 46 (C): CA 57.984 57.984 57.897 0.088 RESID 46 (C): CB 28.329 28.329 31.126 -2.797 RESID 46 (C): H 8.983 8.983 8.697 0.286 RESID 47 (S): N 122.911 122.911 117.471 5.440 RESID 47 (S): HA 4.906 4.906 4.875 0.031 RESID 47 (S): C 171.848 171.848 171.780 0.068 RESID 47 (S): CA 56.487 56.487 57.439 -0.952 RESID 47 (S): CB 65.679 65.679 65.319 0.360 RESID 47 (S): H 8.568 8.568 8.877 -0.309 RESID 48 (V): N 121.488 121.488 121.631 -0.143 RESID 48 (V): HA 4.142 4.142 4.136 0.006 RESID 48 (V): C 173.990 173.990 173.559 0.431 RESID 48 (V): CA 62.247 62.247 61.027 1.220 RESID 48 (V): CB 33.867 33.867 35.193 -1.326 RESID 48 (V): H 8.588 8.588 8.116 0.472 RESID 49 (H): N 130.227 130.227 124.644 5.583 RESID 49 (H): HA 4.409 4.409 4.744 -0.335 RESID 49 (H): C 173.949 173.949 173.747 0.202 RESID 49 (H): CA 54.666 54.666 54.166 0.500 RESID 49 (H): CB 31.118 31.118 31.344 -0.226 RESID 49 (H): H 8.380 8.380 8.588 -0.208 RESID 50 (K): N 121.171 121.171 119.819 1.352 RESID 50 (K): HA 4.434 4.434 4.070 0.364 RESID 50 (K): C 175.527 175.527 177.229 -1.702 RESID 50 (K): CA 55.918 55.918 55.855 0.063 RESID 50 (K): CB 30.421 30.421 32.492 -2.071 RESID 50 (K): H 7.717 7.717 8.142 -0.425 RESID 51 (G): N 113.993 113.993 111.896 2.097 RESID 51 (G): C 174.252 174.252 173.001 1.251 RESID 51 (G): CA 45.407 45.407 46.445 -1.038 RESID 51 (G): H 9.404 9.404 8.850 0.554 RESID 52 (F): N 112.326 112.326 114.529 -2.203 RESID 52 (F): HA 5.292 5.292 5.589 -0.297 RESID 52 (F): C 171.605 171.605 172.991 -1.386 RESID 52 (F): CA 55.254 55.254 54.487 0.767 RESID 52 (F): CB 41.041 41.041 41.309 -0.268 RESID 52 (F): H 7.006 7.006 7.129 -0.123 RESID 53 (A): N 119.722 119.722 119.213 0.509 RESID 53 (A): HA 4.808 4.808 4.835 -0.027 RESID 53 (A): C 173.029 173.029 174.554 -1.525 RESID 53 (A): CA 50.296 50.296 51.029 -0.732 RESID 53 (A): CB 24.799 24.799 22.424 2.375 RESID 53 (A): H 8.677 8.677 8.463 0.214 RESID 54 (F): N 112.104 112.104 115.687 -3.583 RESID 54 (F): HA 5.580 5.580 5.718 -0.138 RESID 54 (F): C 175.794 175.794 174.263 1.531 RESID 54 (F): CA 56.714 56.714 57.117 -0.403 RESID 54 (F): CB 44.286 44.286 44.606 -0.320 RESID 54 (F): H 8.797 8.797 8.965 -0.168 RESID 55 (V): N 118.542 118.542 120.021 -1.479 RESID 55 (V): HA 4.213 4.213 4.287 -0.074 RESID 55 (V): C 172.806 172.806 173.745 -0.939 RESID 55 (V): CA 61.928 61.928 61.084 0.844 RESID 55 (V): CB 34.920 34.920 36.068 -1.148 RESID 55 (V): H 8.295 8.295 8.627 -0.332 RESID 56 (Q): N 128.473 128.473 123.310 5.163 RESID 56 (Q): HA 4.570 4.570 4.745 -0.175 RESID 56 (Q): C 173.893 173.893 174.239 -0.346 RESID 56 (Q): CA 54.264 54.264 53.981 0.283 RESID 56 (Q): CB 32.070 32.070 30.951 1.119 RESID 56 (Q): H 9.263 9.263 8.828 0.435 RESID 57 (Y): N 127.679 127.679 125.347 2.332 RESID 57 (Y): HA 5.287 5.287 5.291 -0.004 RESID 57 (Y): C 175.609 175.609 176.572 -0.963 RESID 57 (Y): CA 58.668 58.668 56.896 1.772 RESID 57 (Y): CB 40.034 40.034 40.449 -0.415 RESID 57 (Y): H 8.928 8.928 8.855 0.073 RESID 58 (V): N 116.710 116.710 117.909 -1.199 RESID 58 (V): HA 4.115 4.115 3.859 0.256 RESID 58 (V): C 175.859 175.859 174.930 0.929 RESID 58 (V): CA 64.058 64.058 64.519 -0.461 RESID 58 (V): CB 33.013 33.013 32.206 0.807 RESID 58 (V): H 9.479 9.479 8.723 0.756 RESID 59 (N): N 112.455 112.455 113.126 -0.671 RESID 59 (N): HA 5.159 5.159 4.835 0.324 RESID 59 (N): C 174.482 174.482 174.950 -0.468 RESID 59 (N): CA 51.942 51.942 52.100 -0.158 RESID 59 (N): CB 42.192 42.192 40.186 2.006 RESID 59 (N): H 7.218 7.218 7.536 -0.318 RESID 60 (E): N 124.337 124.337 120.964 3.373 RESID 60 (E): HA 4.319 4.319 4.282 0.037 RESID 60 (E): C 178.201 178.201 178.371 -0.170 RESID 60 (E): CA 58.740 58.740 59.235 -0.495 RESID 60 (E): CB 30.357 30.357 30.093 0.264 RESID 60 (E): H 8.808 8.808 8.961 -0.153 RESID 61 (R): N 118.265 118.265 119.871 -1.606 RESID 61 (R): HA 3.997 3.997 4.050 -0.053 RESID 61 (R): C 179.340 179.340 178.555 0.785 RESID 61 (R): CA 59.479 59.479 58.698 0.781 RESID 61 (R): CB 29.354 29.354 29.253 0.101 RESID 61 (R): H 8.630 8.630 8.486 0.144 RESID 62 (N): N 118.081 118.081 117.746 0.335 RESID 62 (N): HA 4.280 4.280 4.276 0.004 RESID 62 (N): C 174.851 174.851 176.690 -1.839 RESID 62 (N): CA 56.452 56.452 56.240 0.212 RESID 62 (N): CB 39.018 39.018 38.324 0.695 RESID 62 (N): H 7.785 7.785 9.000 -1.215 RESID 63 (A): N 119.543 119.543 123.233 -3.690 RESID 63 (A): HA 3.756 3.756 4.416 -0.660 RESID 63 (A): C 178.861 178.861 179.527 -0.666 RESID 63 (A): CA 54.961 54.961 55.115 -0.154 RESID 63 (A): CB 18.540 18.540 18.726 -0.186 RESID 63 (A): H 6.779 6.779 7.381 -0.602 RESID 64 (R): N 114.965 114.965 117.312 -2.347 RESID 64 (R): HA 3.842 3.842 4.070 -0.228 RESID 64 (R): C 179.775 179.775 178.529 1.246 RESID 64 (R): CA 60.190 60.190 57.347 2.843 RESID 64 (R): CB 29.313 29.313 29.355 -0.042 RESID 64 (R): H 8.755 8.755 8.280 0.475 RESID 65 (A): N 123.704 123.704 121.748 1.956 RESID 65 (A): HA 4.130 4.130 4.058 0.072 RESID 65 (A): C 179.560 179.560 178.402 1.158 RESID 65 (A): CA 54.979 54.979 54.771 0.208 RESID 65 (A): CB 17.892 17.892 18.214 -0.322 RESID 65 (A): H 7.823 7.823 7.489 0.334 RESID 66 (A): N 123.797 123.797 118.872 4.925 RESID 66 (A): HA 2.076 2.076 3.659 -1.583 RESID 66 (A): C 179.259 179.259 179.286 -0.027 RESID 66 (A): CA 54.288 54.288 54.014 0.273 RESID 66 (A): CB 19.275 19.275 19.305 -0.031 RESID 66 (A): H 7.545 7.545 7.460 0.085 RESID 67 (V): N 116.549 116.549 118.083 -1.534 RESID 67 (V): HA 3.354 3.354 3.815 -0.461 RESID 67 (V): C 177.744 177.744 176.504 1.240 RESID 67 (V): CA 66.533 66.533 66.113 0.420 RESID 67 (V): CB 31.969 31.969 31.660 0.309 RESID 67 (V): H 7.619 7.619 8.430 -0.811 RESID 68 (A): N 118.193 118.193 119.500 -1.307 RESID 68 (A): HA 4.127 4.127 4.451 -0.324 RESID 68 (A): C 180.748 180.748 177.983 2.765 RESID 68 (A): CA 54.361 54.361 52.874 1.487 RESID 68 (A): CB 18.128 18.128 19.307 -1.179 RESID 68 (A): H 7.550 7.550 7.398 0.152 RESID 69 (G): N 103.773 103.773 106.328 -2.555 RESID 69 (G): C 175.626 175.626 175.447 0.179 RESID 69 (G): CA 46.126 46.126 45.439 0.687 RESID 69 (G): H 8.140 8.140 7.304 0.836 RESID 70 (E): N 114.547 114.547 117.639 -3.092 RESID 70 (E): HA 4.636 4.636 4.449 0.187 RESID 70 (E): C 176.391 176.391 175.196 1.195 RESID 70 (E): CA 55.159 55.159 55.792 -0.633 RESID 70 (E): CB 31.265 31.265 31.505 -0.240 RESID 70 (E): H 7.654 7.654 7.834 -0.180 RESID 71 (D): N 118.202 118.202 120.391 -2.189 RESID 71 (D): HA 4.287 4.287 4.327 -0.040 RESID 71 (D): C 178.698 178.698 177.769 0.929 RESID 71 (D): CA 57.531 57.531 56.083 1.448 RESID 71 (D): CB 41.371 41.371 40.973 0.398 RESID 71 (D): H 8.020 8.020 7.544 0.476 RESID 72 (G): N 114.301 114.301 114.597 -0.296 RESID 72 (G): C 173.791 173.791 173.614 0.177 RESID 72 (G): CA 45.759 45.759 45.191 0.567 RESID 72 (G): H 8.305 8.305 8.434 -0.129 RESID 73 (R): N 121.994 121.994 118.431 3.563 RESID 73 (R): HA 4.195 4.195 4.556 -0.361 RESID 73 (R): C 175.187 175.187 174.874 0.313 RESID 73 (R): CA 56.502 56.502 54.746 1.756 RESID 73 (R): CB 31.252 31.252 31.862 -0.610 RESID 73 (R): H 7.980 7.980 7.747 0.233 RESID 74 (M): N 125.081 125.081 121.974 3.107 RESID 74 (M): HA 4.823 4.823 5.125 -0.302 RESID 74 (M): C 175.726 175.726 175.132 0.594 RESID 74 (M): CA 55.029 55.029 55.173 -0.144 RESID 74 (M): CB 33.092 33.092 34.602 -1.510 RESID 74 (M): H 8.712 8.712 8.419 0.293 RESID 75 (I): N 127.490 127.490 125.456 2.034 RESID 75 (I): HA 4.382 4.382 4.482 -0.100 RESID 75 (I): C 175.276 175.276 175.524 -0.248 RESID 75 (I): CA 59.804 59.804 60.850 -1.046 RESID 75 (I): CB 40.396 40.396 41.105 -0.709 RESID 75 (I): H 8.589 8.589 8.967 -0.378 RESID 76 (A): N 132.147 132.147 127.685 4.462 RESID 76 (A): HA 4.038 4.038 4.041 -0.003 RESID 76 (A): C 177.205 177.205 177.734 -0.529 RESID 76 (A): CA 52.934 52.934 54.044 -1.110 RESID 76 (A): CB 17.148 17.148 16.993 0.155 RESID 76 (A): H 9.547 9.547 8.972 0.575 RESID 77 (G): N 101.695 101.695 101.867 -0.172 RESID 77 (G): C 174.205 174.205 174.138 0.067 RESID 77 (G): CA 45.763 45.763 44.940 0.823 RESID 77 (G): H 8.445 8.445 8.342 0.103 RESID 78 (Q): N 119.020 119.020 118.651 0.369 RESID 78 (Q): HA 4.729 4.729 4.715 0.014 RESID 78 (Q): C 174.046 174.046 174.224 -0.178 RESID 78 (Q): CA 54.195 54.195 54.166 0.029 RESID 78 (Q): CB 31.889 31.889 32.962 -1.073 RESID 78 (Q): H 7.720 7.720 7.813 -0.093 RESID 79 (V): N 123.374 123.374 121.652 1.722 RESID 79 (V): HA 4.012 4.012 4.957 -0.945 RESID 79 (V): C 176.347 176.347 175.652 0.695 RESID 79 (V): CA 62.655 62.655 61.290 1.365 RESID 79 (V): CB 32.084 32.084 32.998 -0.914 RESID 79 (V): H 8.532 8.532 8.411 0.121 RESID 80 (L): N 128.569 128.569 122.611 5.958 RESID 80 (L): HA 4.287 4.287 4.900 -0.613 RESID 80 (L): C 176.521 176.521 175.292 1.229 RESID 80 (L): CA 56.063 56.063 52.145 3.918 RESID 80 (L): CB 42.821 42.821 43.124 -0.303 RESID 80 (L): H 9.014 9.014 8.198 0.816 RESID 81 (D): N 124.359 124.359 122.577 1.782 RESID 81 (D): HA 5.225 5.225 5.125 0.100 RESID 81 (D): C 174.659 174.659 175.350 -0.691 RESID 81 (D): CA 52.955 52.955 52.843 0.112 RESID 81 (D): CB 42.672 42.672 41.468 1.204 RESID 81 (D): H 7.850 7.850 8.371 -0.521 RESID 82 (I): N 123.155 123.155 126.244 -3.089 RESID 82 (I): HA 5.402 5.402 4.889 0.513 RESID 82 (I): C 174.520 174.520 175.366 -0.846 RESID 82 (I): CA 59.232 59.232 60.319 -1.087 RESID 82 (I): CB 40.963 40.963 39.526 1.438 RESID 82 (I): H 9.086 9.086 8.420 0.666 RESID 83 (N): N 116.417 116.417 122.293 -5.876 RESID 83 (N): HA 4.847 4.847 4.939 -0.092 RESID 83 (N): C 174.565 174.565 173.604 0.961 RESID 83 (N): CA 53.048 53.048 52.192 0.856 RESID 83 (N): CB 43.110 43.110 42.135 0.975 RESID 83 (N): H 8.495 8.495 8.486 0.009 RESID 84 (L): N 123.786 123.786 122.371 1.415 RESID 84 (L): HA 4.722 4.722 4.407 0.315 RESID 84 (L): C 180.968 180.968 178.390 2.578 RESID 84 (L): CA 56.300 56.300 56.074 0.226 RESID 84 (L): CB 41.316 41.316 42.742 -1.426 RESID 84 (L): H 9.427 9.427 8.853 0.574 RESID 85 (A): N 127.571 127.571 127.297 0.274 RESID 85 (A): HA 4.048 4.048 4.353 -0.305 RESID 85 (A): C 177.931 177.931 176.602 1.329 RESID 85 (A): CA 56.296 56.296 54.014 2.282 RESID 85 (A): CB 17.953 17.953 19.080 -1.127 RESID 85 (A): H 9.295 9.295 8.711 0.584 RESID 86 (A): N 115.985 115.985 118.545 -2.560 RESID 86 (A): HA 4.411 4.411 4.412 -0.001 RESID 86 (A): C 176.152 176.152 176.753 -0.601 RESID 86 (A): CA 51.772 51.772 51.987 -0.215 RESID 86 (A): CB 19.325 19.325 19.174 0.152 RESID 86 (A): H 8.657 8.657 8.074 0.583 RESID 87 (E): N 118.975 118.975 119.617 -0.642 RESID 87 (E): HA 4.735 4.735 4.631 0.104 RESID 87 (E): C 171.676 171.676 174.059 -2.383 RESID 87 (E): CA 53.148 53.148 53.483 -0.335 RESID 87 (E): CB 29.916 29.916 30.014 -0.098 RESID 87 (E): H 7.913 7.913 7.806 0.107 RESID 88 (P): HA 4.347 4.347 4.562 -0.215 RESID 88 (P): C 177.303 177.303 176.594 0.709 RESID 88 (P): CA 62.878 62.878 63.478 -0.600 RESID 88 (P): CB 31.902 31.902 32.413 -0.511 RESID 89 (K): N 121.335 121.335 120.408 0.927 RESID 89 (K): HA 4.240 4.240 4.433 -0.193 RESID 89 (K): C 177.689 177.689 176.069 1.620 RESID 89 (K): CA 56.751 56.751 56.168 0.583 RESID 89 (K): CB 33.436 33.436 32.719 0.717 RESID 89 (K): H 8.020 8.020 8.401 -0.381 RESID 90 (V): N 120.786 120.786 120.512 0.274 RESID 90 (V): HA 3.922 3.922 4.264 -0.342 RESID 90 (V): C 176.169 176.169 175.787 0.382 RESID 90 (V): CA 63.298 63.298 60.888 2.410 RESID 90 (V): CB 32.267 32.267 33.938 -1.671 RESID 90 (V): H 8.232 8.232 7.625 0.607 RESID 91 (N): N 119.214 119.214 121.527 -2.313 RESID 91 (N): HA 4.659 4.659 4.727 -0.068 RESID 91 (N): C 175.172 175.172 175.183 -0.011 RESID 91 (N): CA 53.028 53.028 53.500 -0.472 RESID 91 (N): CB 38.169 38.169 38.472 -0.303 RESID 91 (N): H 8.453 8.453 8.686 -0.233 RESID 92 (R): N 120.709 120.709 115.547 5.162 RESID 92 (R): HA 4.254 4.254 4.072 0.182 RESID 92 (R): C 176.991 176.991 175.810 1.181 RESID 92 (R): CA 56.500 56.500 56.490 0.010 RESID 92 (R): CB 30.607 30.607 27.802 2.805 RESID 92 (R): H 7.925 7.925 8.322 -0.397 RESID 93 (G): N 110.299 110.299 106.363 3.936 RESID 93 (G): C 174.245 174.245 174.018 0.227 RESID 93 (G): CA 45.416 45.416 44.912 0.504 RESID 93 (G): H 8.593 8.593 8.196 0.397 RESID 94 (K): N 120.781 120.781 117.956 2.825 RESID 94 (K): HA 4.294 4.294 4.038 0.256 RESID 94 (K): C 176.524 176.524 175.435 1.089 RESID 94 (K): CA 56.107 56.107 56.670 -0.563 RESID 94 (K): CB 33.140 33.140 32.484 0.656 RESID 94 (K): H 8.126 8.126 7.594 0.532 RESID 95 (A): N 125.012 125.012 121.929 3.083 RESID 95 (A): HA 4.299 4.299 4.653 -0.354 RESID 95 (A): C 178.324 178.324 179.293 -0.969 RESID 95 (A): CA 52.801 52.801 51.730 1.071 RESID 95 (A): CB 19.178 19.178 20.254 -1.076 RESID 95 (A): H 8.435 8.435 8.114 0.321 RESID 96 (G): N 108.312 108.312 106.907 1.405 RESID 96 (G): C 174.095 174.095 175.260 -1.165 RESID 96 (G): CA 45.282 45.282 45.835 -0.553 RESID 96 (G): H 8.414 8.414 9.015 -0.601 RESID 97 (V): N 119.818 119.818 119.269 0.549 RESID 97 (V): HA 4.072 4.072 3.999 0.073 RESID 97 (V): C 176.155 176.155 176.236 -0.081 RESID 97 (V): CA 62.344 62.344 63.910 -1.565 RESID 97 (V): CB 32.757 32.757 31.858 0.899 RESID 97 (V): H 7.919 7.919 7.725 0.194 RESID 98 (K): N 125.912 125.912 119.875 6.037 RESID 98 (K): HA 4.333 4.333 4.497 -0.164 RESID 98 (K): C 176.426 176.426 176.252 0.174 RESID 98 (K): CA 56.169 56.169 55.298 0.871 RESID 98 (K): CB 33.048 33.048 32.971 0.077 RESID 98 (K): H 8.466 8.466 7.418 1.048 RESID 99 (R): N 123.544 123.544 121.791 1.753 RESID 99 (R): HA 4.369 4.369 4.506 -0.137 RESID 99 (R): C 176.230 176.230 175.701 0.529 RESID 99 (R): CA 55.994 55.994 55.325 0.669 RESID 99 (R): CB 31.164 31.164 31.534 -0.370 RESID 99 (R): H 8.468 8.468 8.497 -0.029 RESID 100 (S): N 117.781 117.781 116.616 1.165 RESID 100 (S): HA 4.452 4.452 4.572 -0.120 RESID 100 (S): C 174.555 174.555 175.754 -1.199 RESID 100 (S): CA 58.036 58.036 57.290 0.746 RESID 100 (S): CB 64.139 64.139 64.256 -0.117 RESID 100 (S): H 8.507 8.507 8.304 0.203 RESID 101 (A): N 126.090 126.090 126.219 -0.129 RESID 101 (A): HA 4.270 4.270 4.237 0.033 RESID 101 (A): C 178.046 178.046 177.617 0.429 RESID 101 (A): CA 53.270 53.270 53.809 -0.539 RESID 101 (A): CB 19.032 19.032 18.398 0.634 RESID 101 (A): H 8.529 8.529 8.676 -0.147 RESID 102 (A): N 121.750 121.750 119.145 2.605 RESID 102 (A): HA 4.227 4.227 4.514 -0.287 RESID 102 (A): C 178.253 178.253 177.640 0.613 RESID 102 (A): CA 52.995 52.995 52.556 0.439 RESID 102 (A): CB 19.078 19.078 19.226 -0.148 RESID 102 (A): H 8.219 8.219 7.979 0.240 RESID 103 (E): N 118.819 118.819 118.457 0.362 RESID 103 (E): HA 4.202 4.202 4.375 -0.173 RESID 103 (E): C 176.515 176.515 175.974 0.541 RESID 103 (E): CA 56.669 56.669 55.659 1.010 RESID 103 (E): CB 30.162 30.162 30.361 -0.199 RESID 103 (E): H 8.100 8.100 7.867 0.233 RESID 104 (M): N 120.178 120.178 119.185 0.993 RESID 104 (M): HA 4.332 4.332 4.184 0.148 RESID 104 (M): C 175.861 175.861 177.526 -1.665 RESID 104 (M): CA 55.869 55.869 54.706 1.163 RESID 104 (M): CB 32.993 32.993 32.895 0.098 RESID 104 (M): H 8.086 8.086 7.669 0.417 RESID 105 (Y): N 120.369 120.369 119.472 0.897 RESID 105 (Y): HA 4.652 4.652 4.355 0.297 RESID 105 (Y): C 175.318 175.318 177.159 -1.841 RESID 105 (Y): CA 57.585 57.585 58.447 -0.862 RESID 105 (Y): CB 38.891 38.891 38.349 0.542 RESID 105 (Y): H 8.137 8.137 8.445 -0.308 N HA C CA CB H RESID 4 (N): 1.283 0.183 2.003 1.127 0.389 0.145 RESID 5 (V): 3.030 -0.511 1.879 4.314 -3.234 0.865 RESID 6 (T): 2.711 0.168 0.639 -0.488 -0.362 1.029 RESID 7 (N): 1.282 0.024 2.494 -1.248 -0.840 0.143 RESID 8 (K): 6.341 0.199 4.047 0.626 -0.064 0.230 RESID 9 (T): 1.456 0.095 1.090 0.077 -0.363 0.345 RESID 10 (D): -2.855 0.038 -2.668 -1.460 -2.164 -0.135 RESID 11 (P): ----- -0.248 1.920 1.451 0.129 ----- RESID 12 (R): 2.759 -0.704 4.134 3.349 -0.366 -0.007 RESID 13 (S): 4.694 -0.614 -0.646 2.377 -2.241 0.511 RESID 14 (M): 2.175 -0.180 2.677 0.275 -1.230 0.277 RESID 15 (N): 6.063 -0.248 -2.610 1.313 -0.442 -0.254 RESID 16 (S): -7.385 -0.494 -2.186 -1.110 -1.258 -0.582 RESID 17 (R): 1.907 0.375 -0.107 -0.578 -0.472 0.008 RESID 18 (V): 3.945 0.170 0.390 -0.810 -0.533 0.500 RESID 19 (F): -2.554 0.241 -1.708 1.943 -0.748 0.077 RESID 20 (I): -0.484 -0.248 -1.287 -0.705 0.591 -0.330 RESID 21 (G): 2.828 ----- -0.630 0.712 ----- 0.518 RESID 22 (N): 1.090 0.119 -0.325 -0.637 0.492 -1.152 RESID 23 (L): 1.074 -0.375 -0.374 -2.042 1.194 -0.331 RESID 24 (N): -0.225 0.515 -0.173 -4.070 -3.272 0.025 RESID 25 (T): 11.491 0.473 0.987 -0.159 -0.851 0.370 RESID 26 (L): 3.431 -0.235 1.504 0.609 -1.129 -0.290 RESID 27 (V): 0.304 -0.267 -0.674 0.530 2.155 -0.674 RESID 28 (V): 0.085 -0.111 -0.581 0.578 -0.924 0.655 RESID 29 (K): 2.417 0.102 1.511 -0.231 -0.333 0.832 RESID 30 (K): 1.512 -0.253 -0.656 2.764 1.039 0.278 RESID 31 (S): 2.973 -0.585 2.817 2.687 -1.445 0.586 RESID 32 (D): -0.535 -0.215 -0.369 0.899 0.107 -0.903 RESID 33 (V): -0.109 -0.414 1.564 1.037 -0.114 -0.091 RESID 34 (E): 2.862 -0.400 2.452 2.938 0.485 0.780 RESID 35 (A): 1.337 -0.392 2.251 2.770 -2.165 0.144 RESID 36 (I): -0.709 -0.483 2.205 1.810 0.410 0.173 RESID 37 (F): -3.467 -0.441 2.109 3.998 -3.121 0.776 RESID 38 (S): 6.604 0.152 -0.035 1.673 -0.156 0.174 RESID 39 (K): 1.830 -0.207 0.618 0.673 -0.282 -0.968 RESID 40 (Y): -4.534 -0.289 0.572 1.603 -1.656 -0.734 RESID 41 (G): 1.332 ----- -1.889 -0.553 ----- 0.107 RESID 42 (K): -3.468 -0.355 0.258 2.418 0.342 -0.230 RESID 43 (I): 0.086 -0.379 0.967 -0.447 0.142 0.240 RESID 44 (V): 1.181 -0.133 2.299 1.115 -0.505 -0.204 RESID 45 (G): 2.724 ----- -0.333 -0.439 ----- 0.076 RESID 46 (C): 4.103 -0.119 -0.120 0.088 -2.797 0.286 RESID 47 (S): 5.440 0.031 0.068 -0.952 0.360 -0.309 RESID 48 (V): -0.143 0.006 0.431 1.220 -1.326 0.472 RESID 49 (H): 5.583 -0.335 0.202 0.500 -0.226 -0.208 RESID 50 (K): 1.352 0.364 -1.702 0.063 -2.071 -0.425 RESID 51 (G): 2.097 ----- 1.251 -1.038 ----- 0.554 RESID 52 (F): -2.203 -0.297 -1.386 0.767 -0.268 -0.123 RESID 53 (A): 0.509 -0.027 -1.525 -0.732 2.375 0.214 RESID 54 (F): -3.583 -0.138 1.531 -0.403 -0.320 -0.168 RESID 55 (V): -1.479 -0.074 -0.939 0.844 -1.148 -0.332 RESID 56 (Q): 5.163 -0.175 -0.346 0.283 1.119 0.435 RESID 57 (Y): 2.332 -0.004 -0.963 1.772 -0.415 0.073 RESID 58 (V): -1.199 0.256 0.929 -0.461 0.807 0.756 RESID 59 (N): -0.671 0.324 -0.468 -0.158 2.006 -0.318 RESID 60 (E): 3.373 0.037 -0.170 -0.495 0.264 -0.153 RESID 61 (R): -1.606 -0.053 0.785 0.781 0.101 0.144 RESID 62 (N): 0.335 0.004 -1.839 0.212 0.695 -1.215 RESID 63 (A): -3.690 -0.660 -0.666 -0.154 -0.186 -0.602 RESID 64 (R): -2.347 -0.228 1.246 2.843 -0.042 0.475 RESID 65 (A): 1.956 0.072 1.158 0.208 -0.322 0.334 RESID 66 (A): 4.925 -1.583 -0.027 0.273 -0.031 0.085 RESID 67 (V): -1.534 -0.461 1.240 0.420 0.309 -0.811 RESID 68 (A): -1.307 -0.324 2.765 1.487 -1.179 0.152 RESID 69 (G): -2.555 ----- 0.179 0.687 ----- 0.836 RESID 70 (E): -3.092 0.187 1.195 -0.633 -0.240 -0.180 RESID 71 (D): -2.189 -0.040 0.929 1.448 0.398 0.476 RESID 72 (G): -0.296 ----- 0.177 0.567 ----- -0.129 RESID 73 (R): 3.563 -0.361 0.313 1.756 -0.610 0.233 RESID 74 (M): 3.107 -0.302 0.594 -0.144 -1.510 0.293 RESID 75 (I): 2.034 -0.100 -0.248 -1.046 -0.709 -0.378 RESID 76 (A): 4.462 -0.003 -0.529 -1.110 0.155 0.575 RESID 77 (G): -0.172 ----- 0.067 0.823 ----- 0.103 RESID 78 (Q): 0.369 0.014 -0.178 0.029 -1.073 -0.093 RESID 79 (V): 1.722 -0.945 0.695 1.365 -0.914 0.121 RESID 80 (L): 5.958 -0.613 1.229 3.918 -0.303 0.816 RESID 81 (D): 1.782 0.100 -0.691 0.112 1.204 -0.521 RESID 82 (I): -3.089 0.513 -0.846 -1.087 1.438 0.666 RESID 83 (N): -5.876 -0.092 0.961 0.856 0.975 0.009 RESID 84 (L): 1.415 0.315 2.578 0.226 -1.426 0.574 RESID 85 (A): 0.274 -0.305 1.329 2.282 -1.127 0.584 RESID 86 (A): -2.560 -0.001 -0.601 -0.215 0.152 0.583 RESID 87 (E): -0.642 0.104 -2.383 -0.335 -0.098 0.107 RESID 88 (P): ----- -0.215 0.709 -0.600 -0.511 ----- RESID 89 (K): 0.927 -0.193 1.620 0.583 0.717 -0.381 RESID 90 (V): 0.274 -0.342 0.382 2.410 -1.671 0.607 RESID 91 (N): -2.313 -0.068 -0.011 -0.472 -0.303 -0.233 RESID 92 (R): 5.162 0.182 1.181 0.010 2.805 -0.397 RESID 93 (G): 3.936 ----- 0.227 0.504 ----- 0.397 RESID 94 (K): 2.825 0.256 1.089 -0.563 0.656 0.532 RESID 95 (A): 3.083 -0.354 -0.969 1.071 -1.076 0.321 RESID 96 (G): 1.405 ----- -1.165 -0.553 ----- -0.601 RESID 97 (V): 0.549 0.073 -0.081 -1.565 0.899 0.194 RESID 98 (K): 6.037 -0.164 0.174 0.871 0.077 1.048 RESID 99 (R): 1.753 -0.137 0.529 0.669 -0.370 -0.029 RESID 100 (S): 1.165 -0.120 -1.199 0.746 -0.117 0.203 RESID 101 (A): -0.129 0.033 0.429 -0.539 0.634 -0.147 RESID 102 (A): 2.605 -0.287 0.613 0.439 -0.148 0.240 RESID 103 (E): 0.362 -0.173 0.541 1.010 -0.199 0.233 RESID 104 (M): 0.993 0.148 -1.665 1.163 0.098 0.417 RESID 105 (Y): 0.897 0.297 -1.841 -0.862 0.542 -0.308 DATA CS_STAT_INFO N RMS: 3.146 ppm Count: 100 Average Difference: -1.076 +/- 2.971 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 112 Average Difference: 0.067 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.408 ppm Count: 103 Average Difference: -0.306 +/- 1.381 ppm DATA CS_STAT_INFO CA RMS: 1.433 ppm Count: 103 Average Difference: -0.498 +/- 1.351 ppm DATA CS_STAT_INFO CB RMS: 1.153 ppm Count: 94 Average Difference: 0.282 +/- 1.125 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 100 Average Difference: -0.091 +/- 0.473 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.564 4.564 4.417 0.147 RESID 3 (S): C 173.407 173.407 174.790 -1.383 RESID 3 (S): CA 58.309 58.309 58.136 0.173 RESID 3 (S): CB 63.980 63.980 63.617 0.363 RESID 4 (N): N 120.204 120.204 118.063 2.141 RESID 4 (N): HA 5.217 5.217 5.084 0.133 RESID 4 (N): C 176.242 176.242 174.156 2.086 RESID 4 (N): CA 53.035 53.035 52.515 0.520 RESID 4 (N): CB 38.715 38.715 38.993 -0.278 RESID 4 (N): H 8.783 8.783 8.599 0.184 RESID 5 (V): N 122.598 122.598 120.866 1.732 RESID 5 (V): HA 3.770 3.770 4.254 -0.484 RESID 5 (V): C 177.222 177.222 175.241 1.981 RESID 5 (V): CA 65.806 65.806 61.752 4.054 RESID 5 (V): CB 30.855 30.855 34.376 -3.521 RESID 5 (V): H 8.326 8.326 7.562 0.764 RESID 6 (T): N 118.450 118.450 116.495 1.955 RESID 6 (T): HA 4.682 4.682 4.494 0.188 RESID 6 (T): C 174.349 174.349 173.292 1.057 RESID 6 (T): CA 60.542 60.542 61.610 -1.068 RESID 6 (T): CB 69.771 69.771 69.434 0.337 RESID 6 (T): H 9.391 9.391 8.421 0.970 RESID 7 (N): N 120.847 120.847 118.784 2.063 RESID 7 (N): HA 4.555 4.555 4.577 -0.022 RESID 7 (N): C 176.863 176.863 174.897 1.966 RESID 7 (N): CA 51.909 51.909 53.051 -1.142 RESID 7 (N): CB 38.059 38.059 38.615 -0.556 RESID 7 (N): H 7.970 7.970 7.867 0.103 RESID 8 (K): N 121.736 121.736 120.445 1.291 RESID 8 (K): HA 4.254 4.254 4.400 -0.146 RESID 8 (K): C 180.141 180.141 176.963 3.178 RESID 8 (K): CA 58.221 58.221 55.919 2.302 RESID 8 (K): CB 32.290 32.290 33.054 -0.764 RESID 8 (K): H 8.577 8.577 8.125 0.452 RESID 9 (T): N 110.800 110.800 110.561 0.239 RESID 9 (T): HA 4.467 4.467 4.371 0.096 RESID 9 (T): C 174.484 174.484 173.898 0.586 RESID 9 (T): CA 61.242 61.242 61.113 0.129 RESID 9 (T): CB 69.009 69.009 69.177 -0.168 RESID 9 (T): H 8.695 8.695 8.418 0.277 RESID 10 (D): N 120.937 120.937 124.285 -3.348 RESID 10 (D): HA 4.823 4.823 4.840 -0.017 RESID 10 (D): C 173.945 173.945 176.228 -2.283 RESID 10 (D): CA 52.486 52.486 53.504 -1.018 RESID 10 (D): CB 39.550 39.550 41.923 -2.373 RESID 10 (D): H 7.908 7.908 7.727 0.181 RESID 11 (P): HA 4.150 4.150 4.393 -0.243 RESID 11 (P): C 178.420 178.420 176.445 1.975 RESID 11 (P): CA 66.213 66.213 64.757 1.456 RESID 11 (P): CB 32.155 32.155 31.983 0.172 RESID 12 (R): N 116.349 116.349 113.365 2.984 RESID 12 (R): HA 4.095 4.095 4.798 -0.703 RESID 12 (R): C 180.445 180.445 176.523 3.922 RESID 12 (R): CA 59.571 59.571 56.151 3.420 RESID 12 (R): CB 29.235 29.235 30.270 -1.035 RESID 12 (R): H 7.944 7.944 8.033 -0.089 RESID 13 (S): N 119.401 119.401 115.364 4.037 RESID 13 (S): HA 4.053 4.053 4.724 -0.671 RESID 13 (S): C 175.325 175.325 175.629 -0.304 RESID 13 (S): CA 61.500 61.500 60.008 1.492 RESID 13 (S): CB 61.798 61.798 64.705 -2.907 RESID 13 (S): H 8.152 8.152 7.737 0.415 RESID 14 (M): N 120.254 120.254 119.132 1.122 RESID 14 (M): HA 4.090 4.090 4.329 -0.239 RESID 14 (M): C 178.575 178.575 175.645 2.930 RESID 14 (M): CA 58.317 58.317 57.809 0.507 RESID 14 (M): CB 31.466 31.466 33.104 -1.638 RESID 14 (M): H 8.241 8.241 7.979 0.262 RESID 15 (N): N 115.299 115.299 110.370 4.929 RESID 15 (N): HA 4.626 4.626 4.831 -0.205 RESID 15 (N): C 172.554 172.554 175.767 -3.213 RESID 15 (N): CA 54.060 54.060 53.120 0.940 RESID 15 (N): CB 38.796 38.796 39.028 -0.232 RESID 15 (N): H 7.962 7.962 8.242 -0.280 RESID 16 (S): N 106.079 106.079 113.170 -7.091 RESID 16 (S): HA 4.500 4.500 4.756 -0.256 RESID 16 (S): C 172.120 172.120 173.861 -1.741 RESID 16 (S): CA 56.814 56.814 57.964 -1.150 RESID 16 (S): CB 63.439 63.439 63.833 -0.394 RESID 16 (S): H 7.249 7.249 7.864 -0.615 RESID 17 (R): N 123.335 123.335 121.742 1.593 RESID 17 (R): HA 5.585 5.585 5.226 0.358 RESID 17 (R): C 174.490 174.490 174.898 -0.408 RESID 17 (R): CA 54.364 54.364 55.069 -0.705 RESID 17 (R): CB 32.858 32.858 33.965 -1.107 RESID 17 (R): H 7.400 7.400 7.643 -0.243 RESID 18 (V): N 122.241 122.241 121.815 0.426 RESID 18 (V): HA 4.717 4.717 4.649 0.068 RESID 18 (V): C 174.862 174.862 174.370 0.492 RESID 18 (V): CA 60.723 60.723 61.561 -0.838 RESID 18 (V): CB 34.281 34.281 34.231 0.050 RESID 18 (V): H 9.264 9.264 8.952 0.312 RESID 19 (F): N 125.933 125.933 128.772 -2.839 RESID 19 (F): HA 4.466 4.466 4.332 0.134 RESID 19 (F): C 171.966 171.966 173.610 -1.644 RESID 19 (F): CA 57.123 57.123 55.115 2.008 RESID 19 (F): CB 40.945 40.945 41.919 -0.974 RESID 19 (F): H 9.162 9.162 9.241 -0.079 RESID 20 (I): N 126.425 126.425 126.987 -0.562 RESID 20 (I): HA 3.869 3.869 4.275 -0.406 RESID 20 (I): C 173.048 173.048 174.263 -1.215 RESID 20 (I): CA 59.330 59.330 60.045 -0.716 RESID 20 (I): CB 39.035 39.035 38.770 0.265 RESID 20 (I): H 7.723 7.723 8.015 -0.292 RESID 21 (G): N 113.255 113.255 111.151 2.104 RESID 21 (G): C 173.768 173.768 174.369 -0.601 RESID 21 (G): CA 43.930 43.930 43.053 0.877 RESID 21 (G): H 8.498 8.498 8.465 0.033 RESID 22 (N): N 116.172 116.172 115.516 0.656 RESID 22 (N): HA 4.429 4.429 4.289 0.140 RESID 22 (N): C 174.204 174.204 174.713 -0.509 RESID 22 (N): CA 53.518 53.518 54.208 -0.690 RESID 22 (N): CB 38.775 38.775 38.470 0.305 RESID 22 (N): H 7.227 7.227 8.447 -1.220 RESID 23 (L): N 119.429 119.429 119.173 0.256 RESID 23 (L): HA 3.943 3.943 4.284 -0.341 RESID 23 (L): C 176.550 176.550 177.333 -0.783 RESID 23 (L): CA 52.577 52.577 54.654 -2.077 RESID 23 (L): CB 44.368 44.368 43.260 1.108 RESID 23 (L): H 7.110 7.110 7.355 -0.245 RESID 24 (N): N 122.292 122.292 122.107 0.185 RESID 24 (N): HA 5.072 5.072 4.542 0.530 RESID 24 (N): C 175.830 175.830 175.752 0.078 RESID 24 (N): CA 51.501 51.501 55.401 -3.900 RESID 24 (N): CB 35.591 35.591 38.213 -2.622 RESID 24 (N): H 8.975 8.975 8.941 0.034 RESID 25 (T): N 118.371 118.371 108.892 9.479 RESID 25 (T): HA 4.411 4.411 3.990 0.421 RESID 25 (T): C 175.285 175.285 175.131 0.154 RESID 25 (T): CA 63.453 63.453 63.373 0.080 RESID 25 (T): CB 67.150 67.150 67.819 -0.669 RESID 25 (T): H 8.466 8.466 8.288 0.178 RESID 26 (L): N 121.017 121.017 118.175 2.842 RESID 26 (L): HA 4.207 4.207 4.456 -0.249 RESID 26 (L): C 178.243 178.243 177.026 1.217 RESID 26 (L): CA 56.739 56.739 56.370 0.369 RESID 26 (L): CB 41.132 41.132 42.280 -1.148 RESID 26 (L): H 7.583 7.583 8.101 -0.518 RESID 27 (V): N 115.968 115.968 116.219 -0.251 RESID 27 (V): HA 4.025 4.025 4.241 -0.216 RESID 27 (V): C 175.199 175.199 175.584 -0.385 RESID 27 (V): CA 63.209 63.209 62.844 0.365 RESID 27 (V): CB 35.182 35.182 33.951 1.231 RESID 27 (V): H 6.846 6.846 7.868 -1.022 RESID 28 (V): N 121.753 121.753 120.874 0.879 RESID 28 (V): HA 3.867 3.867 4.034 -0.167 RESID 28 (V): C 174.351 174.351 175.094 -0.743 RESID 28 (V): CA 63.180 63.180 62.197 0.983 RESID 28 (V): CB 32.045 32.045 33.239 -1.194 RESID 28 (V): H 8.389 8.389 7.593 0.796 RESID 29 (K): N 124.108 124.108 121.582 2.526 RESID 29 (K): HA 4.628 4.628 4.637 -0.009 RESID 29 (K): C 177.958 177.958 176.852 1.106 RESID 29 (K): CA 53.660 53.660 53.958 -0.298 RESID 29 (K): CB 34.456 34.456 34.393 0.063 RESID 29 (K): H 8.929 8.929 7.972 0.957 RESID 30 (K): N 123.352 123.352 121.950 1.402 RESID 30 (K): HA 3.663 3.663 3.891 -0.228 RESID 30 (K): C 177.638 177.638 178.369 -0.731 RESID 30 (K): CA 61.400 61.400 58.871 2.529 RESID 30 (K): CB 32.656 32.656 31.655 1.001 RESID 30 (K): H 8.994 8.994 8.722 0.272 RESID 31 (S): N 111.491 111.491 108.691 2.800 RESID 31 (S): HA 4.175 4.175 4.730 -0.555 RESID 31 (S): C 177.616 177.616 174.931 2.685 RESID 31 (S): CA 61.402 61.402 58.967 2.435 RESID 31 (S): CB 61.541 61.541 62.828 -1.287 RESID 31 (S): H 8.686 8.686 8.154 0.532 RESID 32 (D): N 122.114 122.114 122.656 -0.542 RESID 32 (D): HA 4.524 4.524 4.750 -0.226 RESID 32 (D): C 178.193 178.193 178.311 -0.118 RESID 32 (D): CA 57.195 57.195 56.513 0.682 RESID 32 (D): CB 41.813 41.813 41.611 0.202 RESID 32 (D): H 7.147 7.147 7.916 -0.769 RESID 33 (V): N 120.064 120.064 120.312 -0.248 RESID 33 (V): HA 3.468 3.468 3.844 -0.376 RESID 33 (V): C 178.623 178.623 176.845 1.778 RESID 33 (V): CA 67.337 67.337 66.418 0.919 RESID 33 (V): CB 31.296 31.296 31.841 -0.545 RESID 33 (V): H 7.939 7.939 7.826 0.113 RESID 34 (E): N 118.713 118.713 116.125 2.588 RESID 34 (E): HA 3.759 3.759 4.177 -0.418 RESID 34 (E): C 178.700 178.700 176.121 2.579 RESID 34 (E): CA 60.503 60.503 57.365 3.138 RESID 34 (E): CB 29.330 29.330 29.135 0.195 RESID 34 (E): H 8.641 8.641 7.772 0.869 RESID 35 (A): N 121.519 121.519 120.343 1.176 RESID 35 (A): HA 4.150 4.150 4.552 -0.402 RESID 35 (A): C 180.482 180.482 178.182 2.300 RESID 35 (A): CA 55.542 55.542 52.780 2.762 RESID 35 (A): CB 18.057 18.057 20.245 -2.188 RESID 35 (A): H 7.818 7.818 7.688 0.130 RESID 36 (I): N 117.410 117.410 118.129 -0.719 RESID 36 (I): HA 3.668 3.668 4.155 -0.487 RESID 36 (I): C 178.664 178.664 176.438 2.226 RESID 36 (I): CA 64.790 64.790 62.953 1.837 RESID 36 (I): CB 39.785 39.785 39.413 0.372 RESID 36 (I): H 7.778 7.778 7.629 0.149 RESID 37 (F): N 113.502 113.502 116.960 -3.458 RESID 37 (F): HA 4.363 4.363 4.816 -0.453 RESID 37 (F): C 179.622 179.622 177.544 2.078 RESID 37 (F): CA 62.703 62.703 58.738 3.965 RESID 37 (F): CB 37.184 37.184 40.412 -3.228 RESID 37 (F): H 8.587 8.587 7.814 0.773 RESID 38 (S): N 122.010 122.010 115.418 6.592 RESID 38 (S): HA 4.819 4.819 4.688 0.131 RESID 38 (S): C 175.438 175.438 175.496 -0.058 RESID 38 (S): CA 61.462 61.462 59.774 1.688 RESID 38 (S): CB 62.737 62.737 62.896 -0.159 RESID 38 (S): H 8.827 8.827 8.656 0.171 RESID 39 (K): N 119.345 119.345 117.574 1.771 RESID 39 (K): HA 3.967 3.967 4.164 -0.197 RESID 39 (K): C 177.063 177.063 176.477 0.586 RESID 39 (K): CA 58.259 58.259 57.657 0.602 RESID 39 (K): CB 31.562 31.562 31.858 -0.296 RESID 39 (K): H 7.057 7.057 8.028 -0.971 RESID 40 (Y): N 114.420 114.420 118.981 -4.561 RESID 40 (Y): HA 4.281 4.281 4.570 -0.289 RESID 40 (Y): C 174.841 174.841 174.259 0.582 RESID 40 (Y): CA 58.856 58.856 57.230 1.625 RESID 40 (Y): CB 38.361 38.361 39.900 -1.539 RESID 40 (Y): H 6.956 6.956 7.706 -0.750 RESID 41 (G): N 106.506 106.506 105.158 1.348 RESID 41 (G): C 170.572 170.572 172.411 -1.839 RESID 41 (G): CA 44.571 44.571 45.107 -0.536 RESID 41 (G): H 7.430 7.430 7.308 0.122 RESID 42 (K): N 117.771 117.771 121.220 -3.449 RESID 42 (K): HA 4.201 4.201 4.586 -0.385 RESID 42 (K): C 176.535 176.535 176.241 0.294 RESID 42 (K): CA 57.132 57.132 54.640 2.492 RESID 42 (K): CB 32.956 32.956 32.702 0.254 RESID 42 (K): H 8.037 8.037 8.278 -0.241 RESID 43 (I): N 127.134 127.134 127.000 0.134 RESID 43 (I): HA 4.026 4.026 4.405 -0.379 RESID 43 (I): C 176.992 176.992 175.978 1.014 RESID 43 (I): CA 61.396 61.396 61.789 -0.393 RESID 43 (I): CB 38.867 38.867 38.761 0.106 RESID 43 (I): H 8.720 8.720 8.548 0.172 RESID 44 (V): N 121.988 121.988 120.621 1.367 RESID 44 (V): HA 4.368 4.368 4.506 -0.138 RESID 44 (V): C 176.854 176.854 174.540 2.314 RESID 44 (V): CA 61.885 61.885 60.759 1.126 RESID 44 (V): CB 32.472 32.472 32.948 -0.476 RESID 44 (V): H 8.707 8.707 8.919 -0.212 RESID 45 (G): N 109.497 109.497 106.928 2.569 RESID 45 (G): C 171.265 171.265 171.615 -0.350 RESID 45 (G): CA 45.017 45.017 45.498 -0.481 RESID 45 (G): H 7.541 7.541 7.450 0.091 RESID 46 (C): N 124.565 124.565 121.560 3.005 RESID 46 (C): HA 5.011 5.011 5.300 -0.289 RESID 46 (C): C 172.072 172.072 172.412 -0.340 RESID 46 (C): CA 57.984 57.984 57.555 0.429 RESID 46 (C): CB 28.329 28.329 30.800 -2.471 RESID 46 (C): H 8.983 8.983 8.875 0.108 RESID 47 (S): N 122.911 122.911 119.349 3.562 RESID 47 (S): HA 4.906 4.906 4.920 -0.014 RESID 47 (S): C 171.848 171.848 171.992 -0.144 RESID 47 (S): CA 56.487 56.487 57.400 -0.913 RESID 47 (S): CB 65.679 65.679 66.315 -0.636 RESID 47 (S): H 8.568 8.568 9.182 -0.614 RESID 48 (V): N 121.488 121.488 120.607 0.881 RESID 48 (V): HA 4.142 4.142 4.225 -0.083 RESID 48 (V): C 173.990 173.990 173.708 0.282 RESID 48 (V): CA 62.247 62.247 60.839 1.408 RESID 48 (V): CB 33.867 33.867 34.734 -0.867 RESID 48 (V): H 8.588 8.588 8.161 0.427 RESID 49 (H): N 130.227 130.227 124.845 5.382 RESID 49 (H): HA 4.409 4.409 4.714 -0.305 RESID 49 (H): C 173.949 173.949 173.894 0.055 RESID 49 (H): CA 54.666 54.666 54.192 0.474 RESID 49 (H): CB 31.118 31.118 32.116 -0.998 RESID 49 (H): H 8.380 8.380 8.638 -0.258 RESID 50 (K): N 121.171 121.171 119.893 1.278 RESID 50 (K): HA 4.434 4.434 3.929 0.505 RESID 50 (K): C 175.527 175.527 177.435 -1.908 RESID 50 (K): CA 55.918 55.918 56.750 -0.832 RESID 50 (K): CB 30.421 30.421 32.132 -1.711 RESID 50 (K): H 7.717 7.717 8.172 -0.455 RESID 51 (G): N 113.993 113.993 111.654 2.339 RESID 51 (G): C 174.252 174.252 172.983 1.269 RESID 51 (G): CA 45.407 45.407 46.408 -1.002 RESID 51 (G): H 9.404 9.404 8.807 0.597 RESID 52 (F): N 112.326 112.326 114.581 -2.255 RESID 52 (F): HA 5.292 5.292 5.599 -0.307 RESID 52 (F): C 171.605 171.605 173.003 -1.398 RESID 52 (F): CA 55.254 55.254 54.359 0.895 RESID 52 (F): CB 41.041 41.041 41.488 -0.447 RESID 52 (F): H 7.006 7.006 7.049 -0.043 RESID 53 (A): N 119.722 119.722 119.333 0.389 RESID 53 (A): HA 4.808 4.808 4.914 -0.106 RESID 53 (A): C 173.029 173.029 174.570 -1.541 RESID 53 (A): CA 50.296 50.296 50.962 -0.666 RESID 53 (A): CB 24.799 24.799 22.545 2.254 RESID 53 (A): H 8.677 8.677 8.576 0.101 RESID 54 (F): N 112.104 112.104 116.647 -4.543 RESID 54 (F): HA 5.580 5.580 5.671 -0.091 RESID 54 (F): C 175.794 175.794 174.428 1.366 RESID 54 (F): CA 56.714 56.714 56.882 -0.168 RESID 54 (F): CB 44.286 44.286 44.644 -0.358 RESID 54 (F): H 8.797 8.797 8.967 -0.170 RESID 55 (V): N 118.542 118.542 120.283 -1.741 RESID 55 (V): HA 4.213 4.213 4.406 -0.193 RESID 55 (V): C 172.806 172.806 173.505 -0.699 RESID 55 (V): CA 61.928 61.928 61.020 0.908 RESID 55 (V): CB 34.920 34.920 35.941 -1.021 RESID 55 (V): H 8.295 8.295 8.681 -0.386 RESID 56 (Q): N 128.473 128.473 124.835 3.638 RESID 56 (Q): HA 4.570 4.570 4.776 -0.206 RESID 56 (Q): C 173.893 173.893 174.224 -0.331 RESID 56 (Q): CA 54.264 54.264 53.867 0.397 RESID 56 (Q): CB 32.070 32.070 30.855 1.215 RESID 56 (Q): H 9.263 9.263 8.899 0.364 RESID 57 (Y): N 127.679 127.679 125.356 2.323 RESID 57 (Y): HA 5.287 5.287 5.278 0.009 RESID 57 (Y): C 175.609 175.609 177.066 -1.457 RESID 57 (Y): CA 58.668 58.668 57.344 1.323 RESID 57 (Y): CB 40.034 40.034 40.080 -0.045 RESID 57 (Y): H 8.928 8.928 8.975 -0.047 RESID 58 (V): N 116.710 116.710 117.780 -1.070 RESID 58 (V): HA 4.115 4.115 3.888 0.227 RESID 58 (V): C 175.859 175.859 174.726 1.133 RESID 58 (V): CA 64.058 64.058 64.475 -0.417 RESID 58 (V): CB 33.013 33.013 32.164 0.849 RESID 58 (V): H 9.479 9.479 8.671 0.808 RESID 59 (N): N 112.455 112.455 113.105 -0.650 RESID 59 (N): HA 5.159 5.159 4.803 0.356 RESID 59 (N): C 174.482 174.482 175.242 -0.760 RESID 59 (N): CA 51.942 51.942 51.948 -0.006 RESID 59 (N): CB 42.192 42.192 40.264 1.928 RESID 59 (N): H 7.218 7.218 7.530 -0.312 RESID 60 (E): N 124.337 124.337 121.102 3.235 RESID 60 (E): HA 4.319 4.319 4.325 -0.006 RESID 60 (E): C 178.201 178.201 178.096 0.105 RESID 60 (E): CA 58.740 58.740 59.362 -0.622 RESID 60 (E): CB 30.357 30.357 29.928 0.429 RESID 60 (E): H 8.808 8.808 8.962 -0.154 RESID 61 (R): N 118.265 118.265 119.939 -1.674 RESID 61 (R): HA 3.997 3.997 4.043 -0.046 RESID 61 (R): C 179.340 179.340 178.604 0.736 RESID 61 (R): CA 59.479 59.479 58.565 0.914 RESID 61 (R): CB 29.354 29.354 29.346 0.007 RESID 61 (R): H 8.630 8.630 7.787 0.843 RESID 62 (N): N 118.081 118.081 118.096 -0.015 RESID 62 (N): HA 4.280 4.280 4.279 0.001 RESID 62 (N): C 174.851 174.851 176.789 -1.938 RESID 62 (N): CA 56.452 56.452 56.212 0.240 RESID 62 (N): CB 39.018 39.018 38.301 0.717 RESID 62 (N): H 7.785 7.785 8.906 -1.121 RESID 63 (A): N 119.543 119.543 123.103 -3.560 RESID 63 (A): HA 3.756 3.756 4.459 -0.703 RESID 63 (A): C 178.861 178.861 179.417 -0.556 RESID 63 (A): CA 54.961 54.961 55.163 -0.202 RESID 63 (A): CB 18.540 18.540 18.786 -0.246 RESID 63 (A): H 6.779 6.779 7.450 -0.671 RESID 64 (R): N 114.965 114.965 118.179 -3.214 RESID 64 (R): HA 3.842 3.842 4.132 -0.290 RESID 64 (R): C 179.775 179.775 178.608 1.167 RESID 64 (R): CA 60.190 60.190 58.715 1.475 RESID 64 (R): CB 29.313 29.313 30.162 -0.849 RESID 64 (R): H 8.755 8.755 8.020 0.735 RESID 65 (A): N 123.704 123.704 122.353 1.351 RESID 65 (A): HA 4.130 4.130 4.033 0.097 RESID 65 (A): C 179.560 179.560 178.279 1.281 RESID 65 (A): CA 54.979 54.979 54.777 0.202 RESID 65 (A): CB 17.892 17.892 18.261 -0.369 RESID 65 (A): H 7.823 7.823 7.497 0.326 RESID 66 (A): N 123.797 123.797 118.849 4.948 RESID 66 (A): HA 2.076 2.076 3.623 -1.547 RESID 66 (A): C 179.259 179.259 179.373 -0.114 RESID 66 (A): CA 54.288 54.288 54.019 0.269 RESID 66 (A): CB 19.275 19.275 19.300 -0.026 RESID 66 (A): H 7.545 7.545 7.450 0.095 RESID 67 (V): N 116.549 116.549 117.527 -0.978 RESID 67 (V): HA 3.354 3.354 3.789 -0.435 RESID 67 (V): C 177.744 177.744 176.380 1.364 RESID 67 (V): CA 66.533 66.533 65.836 0.697 RESID 67 (V): CB 31.969 31.969 31.895 0.074 RESID 67 (V): H 7.619 7.619 8.349 -0.730 RESID 68 (A): N 118.193 118.193 119.472 -1.279 RESID 68 (A): HA 4.127 4.127 4.424 -0.297 RESID 68 (A): C 180.748 180.748 178.029 2.719 RESID 68 (A): CA 54.361 54.361 52.630 1.730 RESID 68 (A): CB 18.128 18.128 19.244 -1.115 RESID 68 (A): H 7.550 7.550 7.389 0.161 RESID 69 (G): N 103.773 103.773 106.415 -2.642 RESID 69 (G): C 175.626 175.626 175.433 0.193 RESID 69 (G): CA 46.126 46.126 45.464 0.662 RESID 69 (G): H 8.140 8.140 7.316 0.824 RESID 70 (E): N 114.547 114.547 117.594 -3.047 RESID 70 (E): HA 4.636 4.636 4.449 0.187 RESID 70 (E): C 176.391 176.391 175.177 1.214 RESID 70 (E): CA 55.159 55.159 55.791 -0.632 RESID 70 (E): CB 31.265 31.265 31.585 -0.320 RESID 70 (E): H 7.654 7.654 7.844 -0.190 RESID 71 (D): N 118.202 118.202 120.486 -2.284 RESID 71 (D): HA 4.287 4.287 4.319 -0.032 RESID 71 (D): C 178.698 178.698 177.788 0.910 RESID 71 (D): CA 57.531 57.531 56.124 1.407 RESID 71 (D): CB 41.371 41.371 40.982 0.389 RESID 71 (D): H 8.020 8.020 7.542 0.478 RESID 72 (G): N 114.301 114.301 114.576 -0.275 RESID 72 (G): C 173.791 173.791 173.641 0.150 RESID 72 (G): CA 45.759 45.759 45.197 0.562 RESID 72 (G): H 8.305 8.305 8.444 -0.139 RESID 73 (R): N 121.994 121.994 118.492 3.502 RESID 73 (R): HA 4.195 4.195 4.531 -0.336 RESID 73 (R): C 175.187 175.187 175.085 0.102 RESID 73 (R): CA 56.502 56.502 54.797 1.705 RESID 73 (R): CB 31.252 31.252 31.790 -0.538 RESID 73 (R): H 7.980 7.980 7.757 0.223 RESID 74 (M): N 125.081 125.081 121.956 3.125 RESID 74 (M): HA 4.823 4.823 5.080 -0.257 RESID 74 (M): C 175.726 175.726 175.104 0.622 RESID 74 (M): CA 55.029 55.029 55.257 -0.228 RESID 74 (M): CB 33.092 33.092 34.688 -1.597 RESID 74 (M): H 8.712 8.712 8.432 0.280 RESID 75 (I): N 127.490 127.490 125.516 1.974 RESID 75 (I): HA 4.382 4.382 4.490 -0.108 RESID 75 (I): C 175.276 175.276 175.508 -0.232 RESID 75 (I): CA 59.804 59.804 60.832 -1.028 RESID 75 (I): CB 40.396 40.396 41.185 -0.789 RESID 75 (I): H 8.589 8.589 8.975 -0.386 RESID 76 (A): N 132.147 132.147 127.544 4.603 RESID 76 (A): HA 4.038 4.038 4.037 0.001 RESID 76 (A): C 177.205 177.205 177.768 -0.563 RESID 76 (A): CA 52.934 52.934 54.099 -1.165 RESID 76 (A): CB 17.148 17.148 17.004 0.144 RESID 76 (A): H 9.547 9.547 8.968 0.579 RESID 77 (G): N 101.695 101.695 101.874 -0.179 RESID 77 (G): C 174.205 174.205 174.172 0.033 RESID 77 (G): CA 45.763 45.763 44.956 0.807 RESID 77 (G): H 8.445 8.445 8.332 0.113 RESID 78 (Q): N 119.020 119.020 118.576 0.444 RESID 78 (Q): HA 4.729 4.729 4.656 0.073 RESID 78 (Q): C 174.046 174.046 174.150 -0.104 RESID 78 (Q): CA 54.195 54.195 54.463 -0.268 RESID 78 (Q): CB 31.889 31.889 33.137 -1.248 RESID 78 (Q): H 7.720 7.720 7.748 -0.028 RESID 79 (V): N 123.374 123.374 121.543 1.831 RESID 79 (V): HA 4.012 4.012 5.038 -1.026 RESID 79 (V): C 176.347 176.347 175.778 0.569 RESID 79 (V): CA 62.655 62.655 61.361 1.294 RESID 79 (V): CB 32.084 32.084 32.898 -0.814 RESID 79 (V): H 8.532 8.532 8.541 -0.009 RESID 80 (L): N 128.569 128.569 122.509 6.060 RESID 80 (L): HA 4.287 4.287 4.977 -0.690 RESID 80 (L): C 176.521 176.521 175.033 1.488 RESID 80 (L): CA 56.063 56.063 51.937 4.126 RESID 80 (L): CB 42.821 42.821 42.713 0.108 RESID 80 (L): H 9.014 9.014 8.118 0.896 RESID 81 (D): N 124.359 124.359 122.532 1.827 RESID 81 (D): HA 5.225 5.225 5.131 0.094 RESID 81 (D): C 174.659 174.659 175.348 -0.689 RESID 81 (D): CA 52.955 52.955 53.638 -0.683 RESID 81 (D): CB 42.672 42.672 42.089 0.583 RESID 81 (D): H 7.850 7.850 8.293 -0.443 RESID 82 (I): N 123.155 123.155 126.534 -3.379 RESID 82 (I): HA 5.402 5.402 4.992 0.410 RESID 82 (I): C 174.520 174.520 175.156 -0.636 RESID 82 (I): CA 59.232 59.232 59.999 -0.767 RESID 82 (I): CB 40.963 40.963 39.796 1.167 RESID 82 (I): H 9.086 9.086 8.669 0.417 RESID 83 (N): N 116.417 116.417 122.431 -6.014 RESID 83 (N): HA 4.847 4.847 4.963 -0.116 RESID 83 (N): C 174.565 174.565 173.690 0.875 RESID 83 (N): CA 53.048 53.048 52.073 0.975 RESID 83 (N): CB 43.110 43.110 42.355 0.755 RESID 83 (N): H 8.495 8.495 8.531 -0.036 RESID 84 (L): N 123.786 123.786 122.789 0.997 RESID 84 (L): HA 4.722 4.722 4.380 0.342 RESID 84 (L): C 180.968 180.968 178.548 2.420 RESID 84 (L): CA 56.300 56.300 56.054 0.246 RESID 84 (L): CB 41.316 41.316 42.564 -1.248 RESID 84 (L): H 9.427 9.427 8.860 0.567 RESID 85 (A): N 127.571 127.571 127.578 -0.007 RESID 85 (A): HA 4.048 4.048 4.359 -0.311 RESID 85 (A): C 177.931 177.931 176.637 1.294 RESID 85 (A): CA 56.296 56.296 54.159 2.137 RESID 85 (A): CB 17.953 17.953 19.131 -1.178 RESID 85 (A): H 9.295 9.295 8.331 0.964 RESID 86 (A): N 115.985 115.985 118.264 -2.279 RESID 86 (A): HA 4.411 4.411 4.421 -0.010 RESID 86 (A): C 176.152 176.152 176.679 -0.527 RESID 86 (A): CA 51.772 51.772 52.000 -0.228 RESID 86 (A): CB 19.325 19.325 19.302 0.023 RESID 86 (A): H 8.657 8.657 8.147 0.510 RESID 87 (E): N 118.975 118.975 119.540 -0.565 RESID 87 (E): HA 4.735 4.735 4.619 0.116 RESID 87 (E): C 171.676 171.676 174.011 -2.335 RESID 87 (E): CA 53.148 53.148 53.344 -0.196 RESID 87 (E): CB 29.916 29.916 29.943 -0.027 RESID 87 (E): H 7.913 7.913 7.696 0.217 RESID 88 (P): HA 4.347 4.347 4.491 -0.144 RESID 88 (P): C 177.303 177.303 176.283 1.020 RESID 88 (P): CA 62.878 62.878 63.478 -0.600 RESID 88 (P): CB 31.902 31.902 32.420 -0.518 RESID 89 (K): N 121.335 121.335 122.079 -0.744 RESID 89 (K): HA 4.240 4.240 4.353 -0.113 RESID 89 (K): C 177.689 177.689 175.807 1.882 RESID 89 (K): CA 56.751 56.751 56.465 0.286 RESID 89 (K): CB 33.436 33.436 33.398 0.038 RESID 89 (K): H 8.020 8.020 8.434 -0.414 RESID 90 (V): N 120.786 120.786 121.216 -0.430 RESID 90 (V): HA 3.922 3.922 4.093 -0.171 RESID 90 (V): C 176.169 176.169 176.072 0.097 RESID 90 (V): CA 63.298 63.298 62.072 1.226 RESID 90 (V): CB 32.267 32.267 33.434 -1.167 RESID 90 (V): H 8.232 8.232 7.979 0.253 RESID 91 (N): N 119.214 119.214 121.767 -2.553 RESID 91 (N): HA 4.659 4.659 4.690 -0.031 RESID 91 (N): C 175.172 175.172 174.897 0.275 RESID 91 (N): CA 53.028 53.028 53.475 -0.447 RESID 91 (N): CB 38.169 38.169 38.763 -0.594 RESID 91 (N): H 8.453 8.453 8.565 -0.112 RESID 92 (R): N 120.709 120.709 118.870 1.839 RESID 92 (R): HA 4.254 4.254 4.124 0.130 RESID 92 (R): C 176.991 176.991 176.561 0.430 RESID 92 (R): CA 56.500 56.500 56.338 0.162 RESID 92 (R): CB 30.607 30.607 28.246 2.361 RESID 92 (R): H 7.925 7.925 8.138 -0.213 RESID 93 (G): N 110.299 110.299 105.841 4.458 RESID 93 (G): C 174.245 174.245 174.296 -0.051 RESID 93 (G): CA 45.416 45.416 44.945 0.471 RESID 93 (G): H 8.593 8.593 8.791 -0.198 RESID 94 (K): N 120.781 120.781 116.489 4.292 RESID 94 (K): HA 4.294 4.294 3.912 0.382 RESID 94 (K): C 176.524 176.524 174.839 1.685 RESID 94 (K): CA 56.107 56.107 57.175 -1.067 RESID 94 (K): CB 33.140 33.140 31.616 1.524 RESID 94 (K): H 8.126 8.126 8.103 0.023 RESID 95 (A): N 125.012 125.012 119.606 5.406 RESID 95 (A): HA 4.299 4.299 4.629 -0.330 RESID 95 (A): C 178.324 178.324 176.155 2.169 RESID 95 (A): CA 52.801 52.801 51.653 1.148 RESID 95 (A): CB 19.178 19.178 20.885 -1.707 RESID 95 (A): H 8.435 8.435 7.505 0.930 RESID 96 (G): N 108.312 108.312 108.625 -0.313 RESID 96 (G): C 174.095 174.095 174.896 -0.801 RESID 96 (G): CA 45.282 45.282 45.398 -0.116 RESID 96 (G): H 8.414 8.414 8.442 -0.028 RESID 97 (V): N 119.818 119.818 118.892 0.926 RESID 97 (V): HA 4.072 4.072 4.043 0.029 RESID 97 (V): C 176.155 176.155 176.256 -0.101 RESID 97 (V): CA 62.344 62.344 63.745 -1.401 RESID 97 (V): CB 32.757 32.757 31.562 1.195 RESID 97 (V): H 7.919 7.919 8.225 -0.306 RESID 98 (K): N 125.912 125.912 119.994 5.918 RESID 98 (K): HA 4.333 4.333 4.680 -0.347 RESID 98 (K): C 176.426 176.426 175.844 0.582 RESID 98 (K): CA 56.169 56.169 54.709 1.460 RESID 98 (K): CB 33.048 33.048 33.608 -0.559 RESID 98 (K): H 8.466 8.466 7.655 0.811 RESID 99 (R): N 123.544 123.544 120.850 2.694 RESID 99 (R): HA 4.369 4.369 4.320 0.049 RESID 99 (R): C 176.230 176.230 176.322 -0.092 RESID 99 (R): CA 55.994 55.994 56.126 -0.132 RESID 99 (R): CB 31.164 31.164 30.817 0.347 RESID 99 (R): H 8.468 8.468 8.484 -0.016 RESID 100 (S): N 117.781 117.781 115.313 2.468 RESID 100 (S): HA 4.452 4.452 4.431 0.021 RESID 100 (S): C 174.555 174.555 175.946 -1.391 RESID 100 (S): CA 58.036 58.036 57.535 0.501 RESID 100 (S): CB 64.139 64.139 63.975 0.164 RESID 100 (S): H 8.507 8.507 8.395 0.112 RESID 101 (A): N 126.090 126.090 127.816 -1.726 RESID 101 (A): HA 4.270 4.270 4.214 0.056 RESID 101 (A): C 178.046 178.046 177.267 0.779 RESID 101 (A): CA 53.270 53.270 53.798 -0.528 RESID 101 (A): CB 19.032 19.032 18.613 0.419 RESID 101 (A): H 8.529 8.529 8.702 -0.173 RESID 102 (A): N 121.750 121.750 117.927 3.823 RESID 102 (A): HA 4.227 4.227 4.495 -0.268 RESID 102 (A): C 178.253 178.253 178.312 -0.059 RESID 102 (A): CA 52.995 52.995 53.099 -0.104 RESID 102 (A): CB 19.078 19.078 19.550 -0.472 RESID 102 (A): H 8.219 8.219 7.518 0.701 RESID 103 (E): N 118.819 118.819 117.076 1.743 RESID 103 (E): HA 4.202 4.202 4.524 -0.322 RESID 103 (E): C 176.515 176.515 176.700 -0.185 RESID 103 (E): CA 56.669 56.669 55.767 0.902 RESID 103 (E): CB 30.162 30.162 30.527 -0.365 RESID 103 (E): H 8.100 8.100 7.944 0.156 RESID 104 (M): N 120.178 120.178 119.392 0.786 RESID 104 (M): HA 4.332 4.332 4.225 0.107 RESID 104 (M): C 175.861 175.861 177.230 -1.369 RESID 104 (M): CA 55.869 55.869 54.977 0.892 RESID 104 (M): CB 32.993 32.993 33.459 -0.466 RESID 104 (M): H 8.086 8.086 7.584 0.502 RESID 105 (Y): N 120.369 120.369 119.604 0.765 RESID 105 (Y): HA 4.652 4.652 4.342 0.310 RESID 105 (Y): C 175.318 175.318 177.453 -2.135 RESID 105 (Y): CA 57.585 57.585 58.531 -0.945 RESID 105 (Y): CB 38.891 38.891 38.000 0.891 RESID 105 (Y): H 8.137 8.137 8.305 -0.168 N HA C CA CB H RESID 4 (N): 2.141 0.133 2.086 0.520 -0.278 0.184 RESID 5 (V): 1.732 -0.484 1.981 4.054 -3.521 0.764 RESID 6 (T): 1.955 0.188 1.057 -1.068 0.337 0.970 RESID 7 (N): 2.063 -0.022 1.966 -1.142 -0.556 0.103 RESID 8 (K): 1.291 -0.146 3.178 2.302 -0.764 0.452 RESID 9 (T): 0.239 0.096 0.586 0.129 -0.168 0.277 RESID 10 (D): -3.348 -0.017 -2.283 -1.018 -2.373 0.181 RESID 11 (P): ----- -0.243 1.975 1.456 0.172 ----- RESID 12 (R): 2.984 -0.703 3.922 3.420 -1.035 -0.089 RESID 13 (S): 4.037 -0.671 -0.304 1.492 -2.907 0.415 RESID 14 (M): 1.122 -0.239 2.930 0.507 -1.638 0.262 RESID 15 (N): 4.929 -0.205 -3.213 0.940 -0.232 -0.280 RESID 16 (S): -7.091 -0.256 -1.741 -1.150 -0.394 -0.615 RESID 17 (R): 1.593 0.358 -0.408 -0.705 -1.107 -0.243 RESID 18 (V): 0.426 0.068 0.492 -0.838 0.050 0.312 RESID 19 (F): -2.839 0.134 -1.644 2.008 -0.974 -0.079 RESID 20 (I): -0.562 -0.406 -1.215 -0.716 0.265 -0.292 RESID 21 (G): 2.104 ----- -0.601 0.877 ----- 0.033 RESID 22 (N): 0.656 0.140 -0.509 -0.690 0.305 -1.220 RESID 23 (L): 0.256 -0.341 -0.783 -2.077 1.108 -0.245 RESID 24 (N): 0.185 0.530 0.078 -3.900 -2.622 0.034 RESID 25 (T): 9.479 0.421 0.154 0.080 -0.669 0.178 RESID 26 (L): 2.842 -0.249 1.217 0.369 -1.148 -0.518 RESID 27 (V): -0.251 -0.216 -0.385 0.365 1.231 -1.022 RESID 28 (V): 0.879 -0.167 -0.743 0.983 -1.194 0.796 RESID 29 (K): 2.526 -0.009 1.106 -0.298 0.063 0.957 RESID 30 (K): 1.402 -0.228 -0.731 2.529 1.001 0.272 RESID 31 (S): 2.800 -0.555 2.685 2.435 -1.287 0.532 RESID 32 (D): -0.542 -0.226 -0.118 0.682 0.202 -0.769 RESID 33 (V): -0.248 -0.376 1.778 0.919 -0.545 0.113 RESID 34 (E): 2.588 -0.418 2.579 3.138 0.195 0.869 RESID 35 (A): 1.176 -0.402 2.300 2.762 -2.188 0.130 RESID 36 (I): -0.719 -0.487 2.226 1.837 0.372 0.149 RESID 37 (F): -3.458 -0.453 2.078 3.965 -3.228 0.773 RESID 38 (S): 6.592 0.131 -0.058 1.688 -0.159 0.171 RESID 39 (K): 1.771 -0.197 0.586 0.602 -0.296 -0.971 RESID 40 (Y): -4.561 -0.289 0.582 1.625 -1.539 -0.750 RESID 41 (G): 1.348 ----- -1.839 -0.536 ----- 0.122 RESID 42 (K): -3.449 -0.385 0.294 2.492 0.254 -0.241 RESID 43 (I): 0.134 -0.379 1.014 -0.393 0.106 0.172 RESID 44 (V): 1.367 -0.138 2.314 1.126 -0.476 -0.212 RESID 45 (G): 2.569 ----- -0.350 -0.481 ----- 0.091 RESID 46 (C): 3.005 -0.289 -0.340 0.429 -2.471 0.108 RESID 47 (S): 3.562 -0.014 -0.144 -0.913 -0.636 -0.614 RESID 48 (V): 0.881 -0.083 0.282 1.408 -0.867 0.427 RESID 49 (H): 5.382 -0.305 0.055 0.474 -0.998 -0.258 RESID 50 (K): 1.278 0.505 -1.908 -0.832 -1.711 -0.455 RESID 51 (G): 2.339 ----- 1.269 -1.002 ----- 0.597 RESID 52 (F): -2.255 -0.307 -1.398 0.895 -0.447 -0.043 RESID 53 (A): 0.389 -0.106 -1.541 -0.666 2.254 0.101 RESID 54 (F): -4.543 -0.091 1.366 -0.168 -0.358 -0.170 RESID 55 (V): -1.741 -0.193 -0.699 0.908 -1.021 -0.386 RESID 56 (Q): 3.638 -0.206 -0.331 0.397 1.215 0.364 RESID 57 (Y): 2.323 0.009 -1.457 1.323 -0.045 -0.047 RESID 58 (V): -1.070 0.227 1.133 -0.417 0.849 0.808 RESID 59 (N): -0.650 0.356 -0.760 -0.006 1.928 -0.312 RESID 60 (E): 3.235 -0.006 0.105 -0.622 0.429 -0.154 RESID 61 (R): -1.674 -0.046 0.736 0.914 0.007 0.843 RESID 62 (N): -0.015 0.001 -1.938 0.240 0.717 -1.121 RESID 63 (A): -3.560 -0.703 -0.556 -0.202 -0.246 -0.671 RESID 64 (R): -3.214 -0.290 1.167 1.475 -0.849 0.735 RESID 65 (A): 1.351 0.097 1.281 0.202 -0.369 0.326 RESID 66 (A): 4.948 -1.547 -0.114 0.269 -0.026 0.095 RESID 67 (V): -0.978 -0.435 1.364 0.697 0.074 -0.730 RESID 68 (A): -1.279 -0.297 2.719 1.730 -1.115 0.161 RESID 69 (G): -2.642 ----- 0.193 0.662 ----- 0.824 RESID 70 (E): -3.047 0.187 1.214 -0.632 -0.320 -0.190 RESID 71 (D): -2.284 -0.032 0.910 1.407 0.389 0.478 RESID 72 (G): -0.275 ----- 0.150 0.562 ----- -0.139 RESID 73 (R): 3.502 -0.336 0.102 1.705 -0.538 0.223 RESID 74 (M): 3.125 -0.257 0.622 -0.228 -1.597 0.280 RESID 75 (I): 1.974 -0.108 -0.232 -1.028 -0.789 -0.386 RESID 76 (A): 4.603 0.001 -0.563 -1.165 0.144 0.579 RESID 77 (G): -0.179 ----- 0.033 0.807 ----- 0.113 RESID 78 (Q): 0.444 0.073 -0.104 -0.268 -1.248 -0.028 RESID 79 (V): 1.831 -1.026 0.569 1.294 -0.814 -0.009 RESID 80 (L): 6.060 -0.690 1.488 4.126 0.108 0.896 RESID 81 (D): 1.827 0.094 -0.689 -0.683 0.583 -0.443 RESID 82 (I): -3.379 0.410 -0.636 -0.767 1.167 0.417 RESID 83 (N): -6.014 -0.116 0.875 0.975 0.755 -0.036 RESID 84 (L): 0.997 0.342 2.420 0.246 -1.248 0.567 RESID 85 (A): -0.007 -0.311 1.294 2.137 -1.178 0.964 RESID 86 (A): -2.279 -0.010 -0.527 -0.228 0.023 0.510 RESID 87 (E): -0.565 0.116 -2.335 -0.196 -0.027 0.217 RESID 88 (P): ----- -0.144 1.020 -0.600 -0.518 ----- RESID 89 (K): -0.744 -0.113 1.882 0.286 0.038 -0.414 RESID 90 (V): -0.430 -0.171 0.097 1.226 -1.167 0.253 RESID 91 (N): -2.553 -0.031 0.275 -0.447 -0.594 -0.112 RESID 92 (R): 1.839 0.130 0.430 0.162 2.361 -0.213 RESID 93 (G): 4.458 ----- -0.051 0.471 ----- -0.198 RESID 94 (K): 4.292 0.382 1.685 -1.067 1.524 0.023 RESID 95 (A): 5.406 -0.330 2.169 1.148 -1.707 0.930 RESID 96 (G): -0.313 ----- -0.801 -0.116 ----- -0.028 RESID 97 (V): 0.926 0.029 -0.101 -1.401 1.195 -0.306 RESID 98 (K): 5.918 -0.347 0.582 1.460 -0.559 0.811 RESID 99 (R): 2.694 0.049 -0.092 -0.132 0.347 -0.016 RESID 100 (S): 2.468 0.021 -1.391 0.501 0.164 0.112 RESID 101 (A): -1.726 0.056 0.779 -0.528 0.419 -0.173 RESID 102 (A): 3.823 -0.268 -0.059 -0.104 -0.472 0.701 RESID 103 (E): 1.743 -0.322 -0.185 0.902 -0.365 0.156 RESID 104 (M): 0.786 0.107 -1.369 0.892 -0.466 0.502 RESID 105 (Y): 0.765 0.310 -2.135 -0.945 0.891 -0.168 DATA CS_STAT_INFO N RMS: 2.932 ppm Count: 100 Average Difference: -0.825 +/- 2.828 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 112 Average Difference: 0.082 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.395 ppm Count: 103 Average Difference: -0.298 +/- 1.369 ppm DATA CS_STAT_INFO CA RMS: 1.390 ppm Count: 103 Average Difference: -0.460 +/- 1.318 ppm DATA CS_STAT_INFO CB RMS: 1.139 ppm Count: 94 Average Difference: 0.345 +/- 1.091 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 100 Average Difference: -0.081 +/- 0.489 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.564 4.564 4.555 0.009 RESID 3 (S): C 173.407 173.407 174.998 -1.591 RESID 3 (S): CA 58.309 58.309 56.737 1.572 RESID 3 (S): CB 63.980 63.980 64.088 -0.109 RESID 4 (N): N 120.204 120.204 119.182 1.022 RESID 4 (N): HA 5.217 5.217 5.120 0.097 RESID 4 (N): C 176.242 176.242 173.820 2.422 RESID 4 (N): CA 53.035 53.035 52.560 0.475 RESID 4 (N): CB 38.715 38.715 39.204 -0.489 RESID 4 (N): H 8.783 8.783 8.583 0.200 RESID 5 (V): N 122.598 122.598 119.456 3.142 RESID 5 (V): HA 3.770 3.770 4.343 -0.573 RESID 5 (V): C 177.222 177.222 174.495 2.727 RESID 5 (V): CA 65.806 65.806 60.635 5.171 RESID 5 (V): CB 30.855 30.855 33.383 -2.528 RESID 5 (V): H 8.326 8.326 7.495 0.831 RESID 6 (T): N 118.450 118.450 117.514 0.936 RESID 6 (T): HA 4.682 4.682 4.561 0.121 RESID 6 (T): C 174.349 174.349 173.345 1.004 RESID 6 (T): CA 60.542 60.542 61.843 -1.301 RESID 6 (T): CB 69.771 69.771 69.344 0.427 RESID 6 (T): H 9.391 9.391 8.343 1.048 RESID 7 (N): N 120.847 120.847 117.558 3.289 RESID 7 (N): HA 4.555 4.555 4.463 0.092 RESID 7 (N): C 176.863 176.863 175.826 1.037 RESID 7 (N): CA 51.909 51.909 52.649 -0.740 RESID 7 (N): CB 38.059 38.059 37.648 0.411 RESID 7 (N): H 7.970 7.970 7.972 -0.002 RESID 8 (K): N 121.736 121.736 121.053 0.683 RESID 8 (K): HA 4.254 4.254 4.232 0.022 RESID 8 (K): C 180.141 180.141 177.591 2.550 RESID 8 (K): CA 58.221 58.221 56.414 1.807 RESID 8 (K): CB 32.290 32.290 32.805 -0.515 RESID 8 (K): H 8.577 8.577 8.017 0.560 RESID 9 (T): N 110.800 110.800 110.281 0.519 RESID 9 (T): HA 4.467 4.467 4.386 0.081 RESID 9 (T): C 174.484 174.484 173.374 1.110 RESID 9 (T): CA 61.242 61.242 61.157 0.085 RESID 9 (T): CB 69.009 69.009 69.265 -0.256 RESID 9 (T): H 8.695 8.695 8.239 0.456 RESID 10 (D): N 120.937 120.937 123.992 -3.055 RESID 10 (D): HA 4.823 4.823 4.756 0.067 RESID 10 (D): C 173.945 173.945 176.769 -2.824 RESID 10 (D): CA 52.486 52.486 53.503 -1.017 RESID 10 (D): CB 39.550 39.550 41.540 -1.990 RESID 10 (D): H 7.908 7.908 7.950 -0.042 RESID 11 (P): HA 4.150 4.150 4.397 -0.247 RESID 11 (P): C 178.420 178.420 176.491 1.929 RESID 11 (P): CA 66.213 66.213 64.742 1.471 RESID 11 (P): CB 32.155 32.155 32.023 0.132 RESID 12 (R): N 116.349 116.349 113.593 2.756 RESID 12 (R): HA 4.095 4.095 4.813 -0.718 RESID 12 (R): C 180.445 180.445 176.573 3.872 RESID 12 (R): CA 59.571 59.571 56.190 3.381 RESID 12 (R): CB 29.235 29.235 29.863 -0.628 RESID 12 (R): H 7.944 7.944 8.026 -0.082 RESID 13 (S): N 119.401 119.401 115.911 3.490 RESID 13 (S): HA 4.053 4.053 4.665 -0.612 RESID 13 (S): C 175.325 175.325 175.545 -0.220 RESID 13 (S): CA 61.500 61.500 59.332 2.168 RESID 13 (S): CB 61.798 61.798 63.902 -2.104 RESID 13 (S): H 8.152 8.152 7.697 0.455 RESID 14 (M): N 120.254 120.254 117.785 2.469 RESID 14 (M): HA 4.090 4.090 4.322 -0.232 RESID 14 (M): C 178.575 178.575 175.547 3.028 RESID 14 (M): CA 58.317 58.317 57.360 0.957 RESID 14 (M): CB 31.466 31.466 33.117 -1.651 RESID 14 (M): H 8.241 8.241 7.984 0.257 RESID 15 (N): N 115.299 115.299 109.184 6.115 RESID 15 (N): HA 4.626 4.626 4.850 -0.224 RESID 15 (N): C 172.554 172.554 176.277 -3.723 RESID 15 (N): CA 54.060 54.060 52.949 1.111 RESID 15 (N): CB 38.796 38.796 39.761 -0.965 RESID 15 (N): H 7.962 7.962 8.120 -0.158 RESID 16 (S): N 106.079 106.079 114.148 -8.069 RESID 16 (S): HA 4.500 4.500 4.660 -0.160 RESID 16 (S): C 172.120 172.120 174.058 -1.938 RESID 16 (S): CA 56.814 56.814 58.629 -1.815 RESID 16 (S): CB 63.439 63.439 63.694 -0.255 RESID 16 (S): H 7.249 7.249 7.628 -0.379 RESID 17 (R): N 123.335 123.335 122.365 0.970 RESID 17 (R): HA 5.585 5.585 5.301 0.284 RESID 17 (R): C 174.490 174.490 174.653 -0.163 RESID 17 (R): CA 54.364 54.364 54.963 -0.599 RESID 17 (R): CB 32.858 32.858 33.863 -1.005 RESID 17 (R): H 7.400 7.400 7.471 -0.071 RESID 18 (V): N 122.241 122.241 122.610 -0.369 RESID 18 (V): HA 4.717 4.717 4.513 0.204 RESID 18 (V): C 174.862 174.862 174.132 0.730 RESID 18 (V): CA 60.723 60.723 61.264 -0.541 RESID 18 (V): CB 34.281 34.281 34.732 -0.451 RESID 18 (V): H 9.264 9.264 9.016 0.248 RESID 19 (F): N 125.933 125.933 128.882 -2.949 RESID 19 (F): HA 4.466 4.466 4.362 0.104 RESID 19 (F): C 171.966 171.966 173.322 -1.356 RESID 19 (F): CA 57.123 57.123 55.101 2.022 RESID 19 (F): CB 40.945 40.945 42.021 -1.076 RESID 19 (F): H 9.162 9.162 9.000 0.162 RESID 20 (I): N 126.425 126.425 126.683 -0.258 RESID 20 (I): HA 3.869 3.869 4.367 -0.498 RESID 20 (I): C 173.048 173.048 174.047 -0.999 RESID 20 (I): CA 59.330 59.330 59.930 -0.600 RESID 20 (I): CB 39.035 39.035 39.762 -0.727 RESID 20 (I): H 7.723 7.723 7.919 -0.196 RESID 21 (G): N 113.255 113.255 111.874 1.381 RESID 21 (G): C 173.768 173.768 174.063 -0.295 RESID 21 (G): CA 43.930 43.930 42.754 1.176 RESID 21 (G): H 8.498 8.498 8.699 -0.201 RESID 22 (N): N 116.172 116.172 116.352 -0.180 RESID 22 (N): HA 4.429 4.429 4.303 0.126 RESID 22 (N): C 174.204 174.204 174.669 -0.465 RESID 22 (N): CA 53.518 53.518 54.123 -0.605 RESID 22 (N): CB 38.775 38.775 38.243 0.532 RESID 22 (N): H 7.227 7.227 8.436 -1.209 RESID 23 (L): N 119.429 119.429 119.518 -0.089 RESID 23 (L): HA 3.943 3.943 4.324 -0.381 RESID 23 (L): C 176.550 176.550 177.403 -0.853 RESID 23 (L): CA 52.577 52.577 55.002 -2.425 RESID 23 (L): CB 44.368 44.368 43.236 1.132 RESID 23 (L): H 7.110 7.110 7.501 -0.391 RESID 24 (N): N 122.292 122.292 122.669 -0.377 RESID 24 (N): HA 5.072 5.072 4.641 0.431 RESID 24 (N): C 175.830 175.830 175.546 0.284 RESID 24 (N): CA 51.501 51.501 53.271 -1.770 RESID 24 (N): CB 35.591 35.591 36.853 -1.262 RESID 24 (N): H 8.975 8.975 8.875 0.100 RESID 25 (T): N 118.371 118.371 113.288 5.083 RESID 25 (T): HA 4.411 4.411 4.073 0.338 RESID 25 (T): C 175.285 175.285 175.362 -0.077 RESID 25 (T): CA 63.453 63.453 64.241 -0.788 RESID 25 (T): CB 67.150 67.150 68.394 -1.244 RESID 25 (T): H 8.466 8.466 8.289 0.177 RESID 26 (L): N 121.017 121.017 118.408 2.609 RESID 26 (L): HA 4.207 4.207 4.333 -0.126 RESID 26 (L): C 178.243 178.243 177.172 1.071 RESID 26 (L): CA 56.739 56.739 56.089 0.650 RESID 26 (L): CB 41.132 41.132 41.944 -0.812 RESID 26 (L): H 7.583 7.583 7.693 -0.110 RESID 27 (V): N 115.968 115.968 115.137 0.831 RESID 27 (V): HA 4.025 4.025 4.176 -0.151 RESID 27 (V): C 175.199 175.199 176.281 -1.082 RESID 27 (V): CA 63.209 63.209 62.811 0.398 RESID 27 (V): CB 35.182 35.182 34.158 1.024 RESID 27 (V): H 6.846 6.846 7.818 -0.972 RESID 28 (V): N 121.753 121.753 120.837 0.916 RESID 28 (V): HA 3.867 3.867 3.945 -0.078 RESID 28 (V): C 174.351 174.351 174.538 -0.187 RESID 28 (V): CA 63.180 63.180 62.153 1.027 RESID 28 (V): CB 32.045 32.045 33.032 -0.987 RESID 28 (V): H 8.389 8.389 7.710 0.679 RESID 29 (K): N 124.108 124.108 121.246 2.862 RESID 29 (K): HA 4.628 4.628 4.533 0.095 RESID 29 (K): C 177.958 177.958 176.644 1.314 RESID 29 (K): CA 53.660 53.660 53.925 -0.265 RESID 29 (K): CB 34.456 34.456 34.252 0.204 RESID 29 (K): H 8.929 8.929 8.004 0.925 RESID 30 (K): N 123.352 123.352 122.224 1.128 RESID 30 (K): HA 3.663 3.663 3.939 -0.276 RESID 30 (K): C 177.638 177.638 178.095 -0.457 RESID 30 (K): CA 61.400 61.400 59.711 1.689 RESID 30 (K): CB 32.656 32.656 32.173 0.483 RESID 30 (K): H 8.994 8.994 8.722 0.272 RESID 31 (S): N 111.491 111.491 113.069 -1.578 RESID 31 (S): HA 4.175 4.175 4.357 -0.182 RESID 31 (S): C 177.616 177.616 174.958 2.658 RESID 31 (S): CA 61.402 61.402 59.925 1.476 RESID 31 (S): CB 61.541 61.541 62.946 -1.405 RESID 31 (S): H 8.686 8.686 8.353 0.333 RESID 32 (D): N 122.114 122.114 122.238 -0.124 RESID 32 (D): HA 4.524 4.524 4.705 -0.181 RESID 32 (D): C 178.193 178.193 178.337 -0.144 RESID 32 (D): CA 57.195 57.195 56.800 0.395 RESID 32 (D): CB 41.813 41.813 41.377 0.436 RESID 32 (D): H 7.147 7.147 7.752 -0.605 RESID 33 (V): N 120.064 120.064 120.609 -0.545 RESID 33 (V): HA 3.468 3.468 3.826 -0.358 RESID 33 (V): C 178.623 178.623 176.994 1.629 RESID 33 (V): CA 67.337 67.337 66.384 0.953 RESID 33 (V): CB 31.296 31.296 31.845 -0.548 RESID 33 (V): H 7.939 7.939 7.746 0.193 RESID 34 (E): N 118.713 118.713 116.200 2.513 RESID 34 (E): HA 3.759 3.759 4.156 -0.397 RESID 34 (E): C 178.700 178.700 176.223 2.477 RESID 34 (E): CA 60.503 60.503 57.527 2.976 RESID 34 (E): CB 29.330 29.330 29.239 0.091 RESID 34 (E): H 8.641 8.641 7.797 0.844 RESID 35 (A): N 121.519 121.519 120.198 1.321 RESID 35 (A): HA 4.150 4.150 4.546 -0.396 RESID 35 (A): C 180.482 180.482 178.192 2.290 RESID 35 (A): CA 55.542 55.542 52.791 2.751 RESID 35 (A): CB 18.057 18.057 20.210 -2.153 RESID 35 (A): H 7.818 7.818 7.665 0.153 RESID 36 (I): N 117.410 117.410 117.961 -0.551 RESID 36 (I): HA 3.668 3.668 4.163 -0.495 RESID 36 (I): C 178.664 178.664 176.395 2.269 RESID 36 (I): CA 64.790 64.790 62.858 1.932 RESID 36 (I): CB 39.785 39.785 39.474 0.311 RESID 36 (I): H 7.778 7.778 7.610 0.168 RESID 37 (F): N 113.502 113.502 117.137 -3.635 RESID 37 (F): HA 4.363 4.363 4.853 -0.490 RESID 37 (F): C 179.622 179.622 177.288 2.334 RESID 37 (F): CA 62.703 62.703 58.568 4.135 RESID 37 (F): CB 37.184 37.184 40.465 -3.281 RESID 37 (F): H 8.587 8.587 7.818 0.769 RESID 38 (S): N 122.010 122.010 115.537 6.473 RESID 38 (S): HA 4.819 4.819 4.707 0.112 RESID 38 (S): C 175.438 175.438 175.477 -0.039 RESID 38 (S): CA 61.462 61.462 59.680 1.782 RESID 38 (S): CB 62.737 62.737 62.857 -0.120 RESID 38 (S): H 8.827 8.827 8.669 0.158 RESID 39 (K): N 119.345 119.345 117.672 1.673 RESID 39 (K): HA 3.967 3.967 4.180 -0.213 RESID 39 (K): C 177.063 177.063 176.426 0.637 RESID 39 (K): CA 58.259 58.259 57.580 0.679 RESID 39 (K): CB 31.562 31.562 31.853 -0.291 RESID 39 (K): H 7.057 7.057 8.088 -1.031 RESID 40 (Y): N 114.420 114.420 119.004 -4.584 RESID 40 (Y): HA 4.281 4.281 4.571 -0.290 RESID 40 (Y): C 174.841 174.841 174.230 0.611 RESID 40 (Y): CA 58.856 58.856 57.284 1.572 RESID 40 (Y): CB 38.361 38.361 39.969 -1.608 RESID 40 (Y): H 6.956 6.956 7.680 -0.724 RESID 41 (G): N 106.506 106.506 105.161 1.345 RESID 41 (G): C 170.572 170.572 172.428 -1.856 RESID 41 (G): CA 44.571 44.571 45.105 -0.534 RESID 41 (G): H 7.430 7.430 7.324 0.106 RESID 42 (K): N 117.771 117.771 121.274 -3.503 RESID 42 (K): HA 4.201 4.201 4.563 -0.362 RESID 42 (K): C 176.535 176.535 176.328 0.207 RESID 42 (K): CA 57.132 57.132 54.702 2.430 RESID 42 (K): CB 32.956 32.956 32.636 0.320 RESID 42 (K): H 8.037 8.037 8.200 -0.163 RESID 43 (I): N 127.134 127.134 127.530 -0.396 RESID 43 (I): HA 4.026 4.026 4.432 -0.406 RESID 43 (I): C 176.992 176.992 176.125 0.867 RESID 43 (I): CA 61.396 61.396 61.929 -0.533 RESID 43 (I): CB 38.867 38.867 38.589 0.278 RESID 43 (I): H 8.720 8.720 8.547 0.173 RESID 44 (V): N 121.988 121.988 120.139 1.849 RESID 44 (V): HA 4.368 4.368 4.557 -0.189 RESID 44 (V): C 176.854 176.854 175.363 1.491 RESID 44 (V): CA 61.885 61.885 60.753 1.132 RESID 44 (V): CB 32.472 32.472 33.017 -0.545 RESID 44 (V): H 8.707 8.707 9.006 -0.299 RESID 45 (G): N 109.497 109.497 108.067 1.430 RESID 45 (G): C 171.265 171.265 171.694 -0.429 RESID 45 (G): CA 45.017 45.017 45.583 -0.566 RESID 45 (G): H 7.541 7.541 7.672 -0.131 RESID 46 (C): N 124.565 124.565 121.113 3.452 RESID 46 (C): HA 5.011 5.011 5.391 -0.380 RESID 46 (C): C 172.072 172.072 172.522 -0.450 RESID 46 (C): CA 57.984 57.984 57.533 0.451 RESID 46 (C): CB 28.329 28.329 30.884 -2.555 RESID 46 (C): H 8.983 8.983 8.646 0.337 RESID 47 (S): N 122.911 122.911 119.841 3.070 RESID 47 (S): HA 4.906 4.906 4.771 0.135 RESID 47 (S): C 171.848 171.848 171.948 -0.100 RESID 47 (S): CA 56.487 56.487 57.304 -0.817 RESID 47 (S): CB 65.679 65.679 65.871 -0.192 RESID 47 (S): H 8.568 8.568 9.110 -0.542 RESID 48 (V): N 121.488 121.488 121.406 0.082 RESID 48 (V): HA 4.142 4.142 4.089 0.053 RESID 48 (V): C 173.990 173.990 173.634 0.356 RESID 48 (V): CA 62.247 62.247 60.616 1.631 RESID 48 (V): CB 33.867 33.867 35.165 -1.298 RESID 48 (V): H 8.588 8.588 8.116 0.472 RESID 49 (H): N 130.227 130.227 125.116 5.111 RESID 49 (H): HA 4.409 4.409 4.725 -0.316 RESID 49 (H): C 173.949 173.949 173.860 0.089 RESID 49 (H): CA 54.666 54.666 54.399 0.267 RESID 49 (H): CB 31.118 31.118 31.389 -0.271 RESID 49 (H): H 8.380 8.380 8.548 -0.168 RESID 50 (K): N 121.171 121.171 119.927 1.244 RESID 50 (K): HA 4.434 4.434 4.021 0.413 RESID 50 (K): C 175.527 175.527 177.376 -1.849 RESID 50 (K): CA 55.918 55.918 55.916 0.002 RESID 50 (K): CB 30.421 30.421 32.150 -1.729 RESID 50 (K): H 7.717 7.717 8.072 -0.355 RESID 51 (G): N 113.993 113.993 112.212 1.781 RESID 51 (G): C 174.252 174.252 173.020 1.232 RESID 51 (G): CA 45.407 45.407 46.480 -1.073 RESID 51 (G): H 9.404 9.404 8.806 0.598 RESID 52 (F): N 112.326 112.326 114.897 -2.571 RESID 52 (F): HA 5.292 5.292 5.596 -0.304 RESID 52 (F): C 171.605 171.605 172.943 -1.338 RESID 52 (F): CA 55.254 55.254 54.400 0.854 RESID 52 (F): CB 41.041 41.041 41.469 -0.428 RESID 52 (F): H 7.006 7.006 7.100 -0.094 RESID 53 (A): N 119.722 119.722 119.086 0.636 RESID 53 (A): HA 4.808 4.808 4.871 -0.063 RESID 53 (A): C 173.029 173.029 174.579 -1.550 RESID 53 (A): CA 50.296 50.296 51.079 -0.783 RESID 53 (A): CB 24.799 24.799 22.539 2.260 RESID 53 (A): H 8.677 8.677 8.685 -0.008 RESID 54 (F): N 112.104 112.104 116.659 -4.555 RESID 54 (F): HA 5.580 5.580 5.643 -0.063 RESID 54 (F): C 175.794 175.794 174.153 1.641 RESID 54 (F): CA 56.714 56.714 57.088 -0.374 RESID 54 (F): CB 44.286 44.286 44.427 -0.141 RESID 54 (F): H 8.797 8.797 8.805 -0.008 RESID 55 (V): N 118.542 118.542 120.840 -2.298 RESID 55 (V): HA 4.213 4.213 4.511 -0.298 RESID 55 (V): C 172.806 172.806 174.040 -1.234 RESID 55 (V): CA 61.928 61.928 60.998 0.930 RESID 55 (V): CB 34.920 34.920 35.886 -0.966 RESID 55 (V): H 8.295 8.295 8.775 -0.480 RESID 56 (Q): N 128.473 128.473 123.518 4.955 RESID 56 (Q): HA 4.570 4.570 4.757 -0.187 RESID 56 (Q): C 173.893 173.893 174.343 -0.450 RESID 56 (Q): CA 54.264 54.264 53.970 0.294 RESID 56 (Q): CB 32.070 32.070 31.966 0.104 RESID 56 (Q): H 9.263 9.263 8.831 0.432 RESID 57 (Y): N 127.679 127.679 124.691 2.988 RESID 57 (Y): HA 5.287 5.287 5.253 0.034 RESID 57 (Y): C 175.609 175.609 176.733 -1.124 RESID 57 (Y): CA 58.668 58.668 57.302 1.366 RESID 57 (Y): CB 40.034 40.034 40.421 -0.387 RESID 57 (Y): H 8.928 8.928 9.140 -0.212 RESID 58 (V): N 116.710 116.710 116.713 -0.003 RESID 58 (V): HA 4.115 4.115 3.906 0.209 RESID 58 (V): C 175.859 175.859 175.121 0.738 RESID 58 (V): CA 64.058 64.058 64.532 -0.474 RESID 58 (V): CB 33.013 33.013 32.155 0.858 RESID 58 (V): H 9.479 9.479 8.731 0.748 RESID 59 (N): N 112.455 112.455 112.604 -0.149 RESID 59 (N): HA 5.159 5.159 4.797 0.362 RESID 59 (N): C 174.482 174.482 175.249 -0.767 RESID 59 (N): CA 51.942 51.942 51.920 0.022 RESID 59 (N): CB 42.192 42.192 40.181 2.011 RESID 59 (N): H 7.218 7.218 7.486 -0.268 RESID 60 (E): N 124.337 124.337 121.227 3.110 RESID 60 (E): HA 4.319 4.319 4.283 0.036 RESID 60 (E): C 178.201 178.201 178.094 0.107 RESID 60 (E): CA 58.740 58.740 59.585 -0.845 RESID 60 (E): CB 30.357 30.357 29.933 0.424 RESID 60 (E): H 8.808 8.808 9.007 -0.199 RESID 61 (R): N 118.265 118.265 119.803 -1.538 RESID 61 (R): HA 3.997 3.997 4.047 -0.050 RESID 61 (R): C 179.340 179.340 178.646 0.694 RESID 61 (R): CA 59.479 59.479 58.582 0.897 RESID 61 (R): CB 29.354 29.354 29.359 -0.005 RESID 61 (R): H 8.630 8.630 7.804 0.826 RESID 62 (N): N 118.081 118.081 118.037 0.044 RESID 62 (N): HA 4.280 4.280 4.275 0.005 RESID 62 (N): C 174.851 174.851 176.740 -1.889 RESID 62 (N): CA 56.452 56.452 56.323 0.129 RESID 62 (N): CB 39.018 39.018 38.368 0.650 RESID 62 (N): H 7.785 7.785 8.973 -1.188 RESID 63 (A): N 119.543 119.543 123.306 -3.763 RESID 63 (A): HA 3.756 3.756 4.460 -0.704 RESID 63 (A): C 178.861 178.861 179.606 -0.745 RESID 63 (A): CA 54.961 54.961 55.147 -0.186 RESID 63 (A): CB 18.540 18.540 18.811 -0.271 RESID 63 (A): H 6.779 6.779 7.437 -0.658 RESID 64 (R): N 114.965 114.965 118.869 -3.904 RESID 64 (R): HA 3.842 3.842 4.077 -0.235 RESID 64 (R): C 179.775 179.775 178.603 1.172 RESID 64 (R): CA 60.190 60.190 58.462 1.728 RESID 64 (R): CB 29.313 29.313 29.620 -0.307 RESID 64 (R): H 8.755 8.755 8.274 0.481 RESID 65 (A): N 123.704 123.704 121.686 2.018 RESID 65 (A): HA 4.130 4.130 4.076 0.054 RESID 65 (A): C 179.560 179.560 178.429 1.131 RESID 65 (A): CA 54.979 54.979 54.834 0.145 RESID 65 (A): CB 17.892 17.892 18.205 -0.313 RESID 65 (A): H 7.823 7.823 7.472 0.351 RESID 66 (A): N 123.797 123.797 118.916 4.881 RESID 66 (A): HA 2.076 2.076 3.624 -1.548 RESID 66 (A): C 179.259 179.259 179.305 -0.046 RESID 66 (A): CA 54.288 54.288 54.021 0.267 RESID 66 (A): CB 19.275 19.275 19.212 0.063 RESID 66 (A): H 7.545 7.545 7.451 0.094 RESID 67 (V): N 116.549 116.549 118.115 -1.566 RESID 67 (V): HA 3.354 3.354 3.813 -0.459 RESID 67 (V): C 177.744 177.744 176.575 1.169 RESID 67 (V): CA 66.533 66.533 66.105 0.428 RESID 67 (V): CB 31.969 31.969 31.712 0.257 RESID 67 (V): H 7.619 7.619 8.463 -0.844 RESID 68 (A): N 118.193 118.193 119.679 -1.486 RESID 68 (A): HA 4.127 4.127 4.434 -0.307 RESID 68 (A): C 180.748 180.748 177.879 2.869 RESID 68 (A): CA 54.361 54.361 52.788 1.573 RESID 68 (A): CB 18.128 18.128 19.335 -1.207 RESID 68 (A): H 7.550 7.550 7.504 0.046 RESID 69 (G): N 103.773 103.773 106.137 -2.364 RESID 69 (G): C 175.626 175.626 175.278 0.348 RESID 69 (G): CA 46.126 46.126 45.379 0.747 RESID 69 (G): H 8.140 8.140 7.442 0.698 RESID 70 (E): N 114.547 114.547 118.064 -3.517 RESID 70 (E): HA 4.636 4.636 4.454 0.182 RESID 70 (E): C 176.391 176.391 175.080 1.311 RESID 70 (E): CA 55.159 55.159 55.630 -0.471 RESID 70 (E): CB 31.265 31.265 31.461 -0.196 RESID 70 (E): H 7.654 7.654 8.015 -0.361 RESID 71 (D): N 118.202 118.202 120.468 -2.266 RESID 71 (D): HA 4.287 4.287 4.333 -0.046 RESID 71 (D): C 178.698 178.698 177.722 0.976 RESID 71 (D): CA 57.531 57.531 56.102 1.429 RESID 71 (D): CB 41.371 41.371 40.963 0.408 RESID 71 (D): H 8.020 8.020 7.561 0.459 RESID 72 (G): N 114.301 114.301 114.643 -0.342 RESID 72 (G): C 173.791 173.791 173.632 0.159 RESID 72 (G): CA 45.759 45.759 45.201 0.558 RESID 72 (G): H 8.305 8.305 8.488 -0.183 RESID 73 (R): N 121.994 121.994 118.420 3.574 RESID 73 (R): HA 4.195 4.195 4.538 -0.343 RESID 73 (R): C 175.187 175.187 174.918 0.269 RESID 73 (R): CA 56.502 56.502 54.801 1.701 RESID 73 (R): CB 31.252 31.252 31.817 -0.565 RESID 73 (R): H 7.980 7.980 7.729 0.251 RESID 74 (M): N 125.081 125.081 121.984 3.097 RESID 74 (M): HA 4.823 4.823 5.208 -0.385 RESID 74 (M): C 175.726 175.726 175.138 0.588 RESID 74 (M): CA 55.029 55.029 55.185 -0.156 RESID 74 (M): CB 33.092 33.092 34.639 -1.547 RESID 74 (M): H 8.712 8.712 8.407 0.305 RESID 75 (I): N 127.490 127.490 125.313 2.177 RESID 75 (I): HA 4.382 4.382 4.489 -0.107 RESID 75 (I): C 175.276 175.276 175.402 -0.126 RESID 75 (I): CA 59.804 59.804 60.772 -0.968 RESID 75 (I): CB 40.396 40.396 41.314 -0.918 RESID 75 (I): H 8.589 8.589 9.006 -0.417 RESID 76 (A): N 132.147 132.147 130.171 1.976 RESID 76 (A): HA 4.038 4.038 4.001 0.037 RESID 76 (A): C 177.205 177.205 177.518 -0.313 RESID 76 (A): CA 52.934 52.934 54.008 -1.074 RESID 76 (A): CB 17.148 17.148 17.303 -0.155 RESID 76 (A): H 9.547 9.547 8.843 0.704 RESID 77 (G): N 101.695 101.695 102.114 -0.419 RESID 77 (G): C 174.205 174.205 174.586 -0.381 RESID 77 (G): CA 45.763 45.763 44.854 0.909 RESID 77 (G): H 8.445 8.445 8.216 0.229 RESID 78 (Q): N 119.020 119.020 118.871 0.149 RESID 78 (Q): HA 4.729 4.729 4.784 -0.055 RESID 78 (Q): C 174.046 174.046 174.244 -0.198 RESID 78 (Q): CA 54.195 54.195 54.024 0.171 RESID 78 (Q): CB 31.889 31.889 32.313 -0.424 RESID 78 (Q): H 7.720 7.720 7.898 -0.178 RESID 79 (V): N 123.374 123.374 120.958 2.416 RESID 79 (V): HA 4.012 4.012 5.010 -0.998 RESID 79 (V): C 176.347 176.347 175.609 0.738 RESID 79 (V): CA 62.655 62.655 60.979 1.676 RESID 79 (V): CB 32.084 32.084 33.453 -1.369 RESID 79 (V): H 8.532 8.532 8.358 0.174 RESID 80 (L): N 128.569 128.569 122.378 6.191 RESID 80 (L): HA 4.287 4.287 4.973 -0.686 RESID 80 (L): C 176.521 176.521 175.182 1.339 RESID 80 (L): CA 56.063 56.063 52.194 3.869 RESID 80 (L): CB 42.821 42.821 43.417 -0.597 RESID 80 (L): H 9.014 9.014 8.227 0.787 RESID 81 (D): N 124.359 124.359 121.922 2.437 RESID 81 (D): HA 5.225 5.225 5.305 -0.080 RESID 81 (D): C 174.659 174.659 175.145 -0.486 RESID 81 (D): CA 52.955 52.955 53.009 -0.054 RESID 81 (D): CB 42.672 42.672 42.660 0.012 RESID 81 (D): H 7.850 7.850 8.267 -0.417 RESID 82 (I): N 123.155 123.155 126.428 -3.273 RESID 82 (I): HA 5.402 5.402 5.105 0.297 RESID 82 (I): C 174.520 174.520 174.590 -0.070 RESID 82 (I): CA 59.232 59.232 59.921 -0.689 RESID 82 (I): CB 40.963 40.963 40.981 -0.018 RESID 82 (I): H 9.086 9.086 9.192 -0.106 RESID 83 (N): N 116.417 116.417 120.384 -3.967 RESID 83 (N): HA 4.847 4.847 5.016 -0.169 RESID 83 (N): C 174.565 174.565 173.202 1.363 RESID 83 (N): CA 53.048 53.048 51.722 1.326 RESID 83 (N): CB 43.110 43.110 41.117 1.993 RESID 83 (N): H 8.495 8.495 8.467 0.028 RESID 84 (L): N 123.786 123.786 120.691 3.095 RESID 84 (L): HA 4.722 4.722 4.538 0.184 RESID 84 (L): C 180.968 180.968 178.592 2.376 RESID 84 (L): CA 56.300 56.300 56.073 0.227 RESID 84 (L): CB 41.316 41.316 43.316 -2.000 RESID 84 (L): H 9.427 9.427 8.974 0.453 RESID 85 (A): N 127.571 127.571 128.113 -0.542 RESID 85 (A): HA 4.048 4.048 4.359 -0.311 RESID 85 (A): C 177.931 177.931 176.788 1.143 RESID 85 (A): CA 56.296 56.296 54.352 1.944 RESID 85 (A): CB 17.953 17.953 19.056 -1.103 RESID 85 (A): H 9.295 9.295 8.315 0.981 RESID 86 (A): N 115.985 115.985 117.803 -1.818 RESID 86 (A): HA 4.411 4.411 4.428 -0.017 RESID 86 (A): C 176.152 176.152 176.624 -0.472 RESID 86 (A): CA 51.772 51.772 51.983 -0.210 RESID 86 (A): CB 19.325 19.325 19.669 -0.344 RESID 86 (A): H 8.657 8.657 8.113 0.544 RESID 87 (E): N 118.975 118.975 119.613 -0.638 RESID 87 (E): HA 4.735 4.735 4.613 0.122 RESID 87 (E): C 171.676 171.676 173.834 -2.158 RESID 87 (E): CA 53.148 53.148 53.309 -0.161 RESID 87 (E): CB 29.916 29.916 30.137 -0.220 RESID 87 (E): H 7.913 7.913 7.915 -0.002 RESID 88 (P): HA 4.347 4.347 4.575 -0.228 RESID 88 (P): C 177.303 177.303 176.353 0.950 RESID 88 (P): CA 62.878 62.878 62.766 0.112 RESID 88 (P): CB 31.902 31.902 31.770 0.133 RESID 89 (K): N 121.335 121.335 125.002 -3.667 RESID 89 (K): HA 4.240 4.240 4.333 -0.093 RESID 89 (K): C 177.689 177.689 176.285 1.404 RESID 89 (K): CA 56.751 56.751 56.970 -0.219 RESID 89 (K): CB 33.436 33.436 32.711 0.725 RESID 89 (K): H 8.020 8.020 8.447 -0.427 RESID 90 (V): N 120.786 120.786 116.407 4.379 RESID 90 (V): HA 3.922 3.922 4.138 -0.216 RESID 90 (V): C 176.169 176.169 175.615 0.554 RESID 90 (V): CA 63.298 63.298 61.388 1.910 RESID 90 (V): CB 32.267 32.267 34.314 -2.047 RESID 90 (V): H 8.232 8.232 7.635 0.597 RESID 91 (N): N 119.214 119.214 122.361 -3.147 RESID 91 (N): HA 4.659 4.659 4.702 -0.043 RESID 91 (N): C 175.172 175.172 174.966 0.206 RESID 91 (N): CA 53.028 53.028 53.374 -0.346 RESID 91 (N): CB 38.169 38.169 38.764 -0.595 RESID 91 (N): H 8.453 8.453 8.791 -0.339 RESID 92 (R): N 120.709 120.709 117.763 2.946 RESID 92 (R): HA 4.254 4.254 4.046 0.208 RESID 92 (R): C 176.991 176.991 176.503 0.488 RESID 92 (R): CA 56.500 56.500 56.642 -0.142 RESID 92 (R): CB 30.607 30.607 28.557 2.050 RESID 92 (R): H 7.925 7.925 8.355 -0.430 RESID 93 (G): N 110.299 110.299 105.714 4.585 RESID 93 (G): C 174.245 174.245 174.324 -0.079 RESID 93 (G): CA 45.416 45.416 44.932 0.484 RESID 93 (G): H 8.593 8.593 8.667 -0.074 RESID 94 (K): N 120.781 120.781 116.975 3.806 RESID 94 (K): HA 4.294 4.294 4.006 0.288 RESID 94 (K): C 176.524 176.524 175.031 1.493 RESID 94 (K): CA 56.107 56.107 57.235 -1.128 RESID 94 (K): CB 33.140 33.140 31.484 1.656 RESID 94 (K): H 8.126 8.126 8.148 -0.022 RESID 95 (A): N 125.012 125.012 119.244 5.768 RESID 95 (A): HA 4.299 4.299 4.608 -0.309 RESID 95 (A): C 178.324 178.324 177.726 0.598 RESID 95 (A): CA 52.801 52.801 51.332 1.469 RESID 95 (A): CB 19.178 19.178 20.817 -1.639 RESID 95 (A): H 8.435 8.435 7.423 1.012 RESID 96 (G): N 108.312 108.312 107.382 0.930 RESID 96 (G): C 174.095 174.095 175.050 -0.955 RESID 96 (G): CA 45.282 45.282 45.834 -0.551 RESID 96 (G): H 8.414 8.414 8.818 -0.404 RESID 97 (V): N 119.818 119.818 119.260 0.558 RESID 97 (V): HA 4.072 4.072 3.942 0.130 RESID 97 (V): C 176.155 176.155 176.187 -0.032 RESID 97 (V): CA 62.344 62.344 63.182 -0.838 RESID 97 (V): CB 32.757 32.757 31.910 0.847 RESID 97 (V): H 7.919 7.919 7.566 0.353 RESID 98 (K): N 125.912 125.912 120.553 5.359 RESID 98 (K): HA 4.333 4.333 4.347 -0.014 RESID 98 (K): C 176.426 176.426 176.622 -0.196 RESID 98 (K): CA 56.169 56.169 55.674 0.495 RESID 98 (K): CB 33.048 33.048 32.965 0.083 RESID 98 (K): H 8.466 8.466 7.295 1.171 RESID 99 (R): N 123.544 123.544 120.707 2.837 RESID 99 (R): HA 4.369 4.369 4.243 0.126 RESID 99 (R): C 176.230 176.230 176.228 0.002 RESID 99 (R): CA 55.994 55.994 56.084 -0.090 RESID 99 (R): CB 31.164 31.164 30.672 0.492 RESID 99 (R): H 8.468 8.468 8.461 0.007 RESID 100 (S): N 117.781 117.781 114.986 2.795 RESID 100 (S): HA 4.452 4.452 4.657 -0.205 RESID 100 (S): C 174.555 174.555 175.779 -1.224 RESID 100 (S): CA 58.036 58.036 57.774 0.262 RESID 100 (S): CB 64.139 64.139 64.263 -0.124 RESID 100 (S): H 8.507 8.507 8.175 0.332 RESID 101 (A): N 126.090 126.090 127.111 -1.021 RESID 101 (A): HA 4.270 4.270 4.123 0.147 RESID 101 (A): C 178.046 178.046 177.826 0.220 RESID 101 (A): CA 53.270 53.270 54.661 -1.391 RESID 101 (A): CB 19.032 19.032 18.571 0.461 RESID 101 (A): H 8.529 8.529 9.240 -0.711 RESID 102 (A): N 121.750 121.750 118.658 3.092 RESID 102 (A): HA 4.227 4.227 4.434 -0.207 RESID 102 (A): C 178.253 178.253 177.616 0.637 RESID 102 (A): CA 52.995 52.995 52.827 0.168 RESID 102 (A): CB 19.078 19.078 19.977 -0.899 RESID 102 (A): H 8.219 8.219 7.873 0.346 RESID 103 (E): N 118.819 118.819 117.234 1.585 RESID 103 (E): HA 4.202 4.202 4.489 -0.286 RESID 103 (E): C 176.515 176.515 177.011 -0.496 RESID 103 (E): CA 56.669 56.669 55.870 0.799 RESID 103 (E): CB 30.162 30.162 30.151 0.011 RESID 103 (E): H 8.100 8.100 8.119 -0.019 RESID 104 (M): N 120.178 120.178 117.883 2.295 RESID 104 (M): HA 4.332 4.332 4.050 0.282 RESID 104 (M): C 175.861 175.861 176.655 -0.794 RESID 104 (M): CA 55.869 55.869 57.665 -1.796 RESID 104 (M): CB 32.993 32.993 32.481 0.512 RESID 104 (M): H 8.086 8.086 7.870 0.216 RESID 105 (Y): N 120.369 120.369 116.221 4.148 RESID 105 (Y): HA 4.652 4.652 4.634 0.018 RESID 105 (Y): C 175.318 175.318 176.800 -1.482 RESID 105 (Y): CA 57.585 57.585 57.699 -0.114 RESID 105 (Y): CB 38.891 38.891 39.023 -0.132 RESID 105 (Y): H 8.137 8.137 7.620 0.517 N HA C CA CB H RESID 4 (N): 1.022 0.097 2.422 0.475 -0.489 0.200 RESID 5 (V): 3.142 -0.573 2.727 5.171 -2.528 0.831 RESID 6 (T): 0.936 0.121 1.004 -1.301 0.427 1.048 RESID 7 (N): 3.289 0.092 1.037 -0.740 0.411 -0.002 RESID 8 (K): 0.683 0.022 2.550 1.807 -0.515 0.560 RESID 9 (T): 0.519 0.081 1.110 0.085 -0.256 0.456 RESID 10 (D): -3.055 0.067 -2.824 -1.017 -1.990 -0.042 RESID 11 (P): ----- -0.247 1.929 1.471 0.132 ----- RESID 12 (R): 2.756 -0.718 3.872 3.381 -0.628 -0.082 RESID 13 (S): 3.490 -0.612 -0.220 2.168 -2.104 0.455 RESID 14 (M): 2.469 -0.232 3.028 0.957 -1.651 0.257 RESID 15 (N): 6.115 -0.224 -3.723 1.111 -0.965 -0.158 RESID 16 (S): -8.069 -0.160 -1.938 -1.815 -0.255 -0.379 RESID 17 (R): 0.970 0.284 -0.163 -0.599 -1.005 -0.071 RESID 18 (V): -0.369 0.204 0.730 -0.541 -0.451 0.248 RESID 19 (F): -2.949 0.104 -1.356 2.022 -1.076 0.162 RESID 20 (I): -0.258 -0.498 -0.999 -0.600 -0.727 -0.196 RESID 21 (G): 1.381 ----- -0.295 1.176 ----- -0.201 RESID 22 (N): -0.180 0.126 -0.465 -0.605 0.532 -1.209 RESID 23 (L): -0.089 -0.381 -0.853 -2.425 1.132 -0.391 RESID 24 (N): -0.377 0.431 0.284 -1.770 -1.262 0.100 RESID 25 (T): 5.083 0.338 -0.077 -0.788 -1.244 0.177 RESID 26 (L): 2.609 -0.126 1.071 0.650 -0.812 -0.110 RESID 27 (V): 0.831 -0.151 -1.082 0.398 1.024 -0.972 RESID 28 (V): 0.916 -0.078 -0.187 1.027 -0.987 0.679 RESID 29 (K): 2.862 0.095 1.314 -0.265 0.204 0.925 RESID 30 (K): 1.128 -0.276 -0.457 1.689 0.483 0.272 RESID 31 (S): -1.578 -0.182 2.658 1.476 -1.405 0.333 RESID 32 (D): -0.124 -0.181 -0.144 0.395 0.436 -0.605 RESID 33 (V): -0.545 -0.358 1.629 0.953 -0.548 0.193 RESID 34 (E): 2.513 -0.397 2.477 2.976 0.091 0.844 RESID 35 (A): 1.321 -0.396 2.290 2.751 -2.153 0.153 RESID 36 (I): -0.551 -0.495 2.269 1.932 0.311 0.168 RESID 37 (F): -3.635 -0.490 2.334 4.135 -3.281 0.769 RESID 38 (S): 6.473 0.112 -0.039 1.782 -0.120 0.158 RESID 39 (K): 1.673 -0.213 0.637 0.679 -0.291 -1.031 RESID 40 (Y): -4.584 -0.290 0.611 1.572 -1.608 -0.724 RESID 41 (G): 1.345 ----- -1.856 -0.534 ----- 0.106 RESID 42 (K): -3.503 -0.362 0.207 2.430 0.320 -0.163 RESID 43 (I): -0.396 -0.406 0.867 -0.533 0.278 0.173 RESID 44 (V): 1.849 -0.189 1.491 1.132 -0.545 -0.299 RESID 45 (G): 1.430 ----- -0.429 -0.566 ----- -0.131 RESID 46 (C): 3.452 -0.380 -0.450 0.451 -2.555 0.337 RESID 47 (S): 3.070 0.135 -0.100 -0.817 -0.192 -0.542 RESID 48 (V): 0.082 0.053 0.356 1.631 -1.298 0.472 RESID 49 (H): 5.111 -0.316 0.089 0.267 -0.271 -0.168 RESID 50 (K): 1.244 0.413 -1.849 0.002 -1.729 -0.355 RESID 51 (G): 1.781 ----- 1.232 -1.073 ----- 0.598 RESID 52 (F): -2.571 -0.304 -1.338 0.854 -0.428 -0.094 RESID 53 (A): 0.636 -0.063 -1.550 -0.783 2.260 -0.008 RESID 54 (F): -4.555 -0.063 1.641 -0.374 -0.141 -0.008 RESID 55 (V): -2.298 -0.298 -1.234 0.930 -0.966 -0.480 RESID 56 (Q): 4.955 -0.187 -0.450 0.294 0.104 0.432 RESID 57 (Y): 2.988 0.034 -1.124 1.366 -0.387 -0.212 RESID 58 (V): -0.003 0.209 0.738 -0.474 0.858 0.748 RESID 59 (N): -0.149 0.362 -0.767 0.022 2.011 -0.268 RESID 60 (E): 3.110 0.036 0.107 -0.845 0.424 -0.199 RESID 61 (R): -1.538 -0.050 0.694 0.897 -0.005 0.826 RESID 62 (N): 0.044 0.005 -1.889 0.129 0.650 -1.188 RESID 63 (A): -3.763 -0.704 -0.745 -0.186 -0.271 -0.658 RESID 64 (R): -3.904 -0.235 1.172 1.728 -0.307 0.481 RESID 65 (A): 2.018 0.054 1.131 0.145 -0.313 0.351 RESID 66 (A): 4.881 -1.548 -0.046 0.267 0.063 0.094 RESID 67 (V): -1.566 -0.459 1.169 0.428 0.257 -0.844 RESID 68 (A): -1.486 -0.307 2.869 1.573 -1.207 0.046 RESID 69 (G): -2.364 ----- 0.348 0.747 ----- 0.698 RESID 70 (E): -3.517 0.182 1.311 -0.471 -0.196 -0.361 RESID 71 (D): -2.266 -0.046 0.976 1.429 0.408 0.459 RESID 72 (G): -0.342 ----- 0.159 0.558 ----- -0.183 RESID 73 (R): 3.574 -0.343 0.269 1.701 -0.565 0.251 RESID 74 (M): 3.097 -0.385 0.588 -0.156 -1.547 0.305 RESID 75 (I): 2.177 -0.107 -0.126 -0.968 -0.918 -0.417 RESID 76 (A): 1.976 0.037 -0.313 -1.074 -0.155 0.704 RESID 77 (G): -0.419 ----- -0.381 0.909 ----- 0.229 RESID 78 (Q): 0.149 -0.055 -0.198 0.171 -0.424 -0.178 RESID 79 (V): 2.416 -0.998 0.738 1.676 -1.369 0.174 RESID 80 (L): 6.191 -0.686 1.339 3.869 -0.597 0.787 RESID 81 (D): 2.437 -0.080 -0.486 -0.054 0.012 -0.417 RESID 82 (I): -3.273 0.297 -0.070 -0.689 -0.018 -0.106 RESID 83 (N): -3.967 -0.169 1.363 1.326 1.993 0.028 RESID 84 (L): 3.095 0.184 2.376 0.227 -2.000 0.453 RESID 85 (A): -0.542 -0.311 1.143 1.944 -1.103 0.981 RESID 86 (A): -1.818 -0.017 -0.472 -0.210 -0.344 0.544 RESID 87 (E): -0.638 0.122 -2.158 -0.161 -0.220 -0.002 RESID 88 (P): ----- -0.228 0.950 0.112 0.133 ----- RESID 89 (K): -3.667 -0.093 1.404 -0.219 0.725 -0.427 RESID 90 (V): 4.379 -0.216 0.554 1.910 -2.047 0.597 RESID 91 (N): -3.147 -0.043 0.206 -0.346 -0.595 -0.339 RESID 92 (R): 2.946 0.208 0.488 -0.142 2.050 -0.430 RESID 93 (G): 4.585 ----- -0.079 0.484 ----- -0.074 RESID 94 (K): 3.806 0.288 1.493 -1.128 1.656 -0.022 RESID 95 (A): 5.768 -0.309 0.598 1.469 -1.639 1.012 RESID 96 (G): 0.930 ----- -0.955 -0.551 ----- -0.404 RESID 97 (V): 0.558 0.130 -0.032 -0.838 0.847 0.353 RESID 98 (K): 5.359 -0.014 -0.196 0.495 0.083 1.171 RESID 99 (R): 2.837 0.126 0.002 -0.090 0.492 0.007 RESID 100 (S): 2.795 -0.205 -1.224 0.262 -0.124 0.332 RESID 101 (A): -1.021 0.147 0.220 -1.391 0.461 -0.711 RESID 102 (A): 3.092 -0.207 0.637 0.168 -0.899 0.346 RESID 103 (E): 1.585 -0.286 -0.496 0.799 0.011 -0.019 RESID 104 (M): 2.295 0.282 -0.794 -1.796 0.512 0.216 RESID 105 (Y): 4.148 0.018 -1.482 -0.114 -0.132 0.517 DATA CS_STAT_INFO N RMS: 2.941 ppm Count: 100 Average Difference: -0.813 +/- 2.841 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 112 Average Difference: 0.083 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.366 ppm Count: 103 Average Difference: -0.284 +/- 1.342 ppm DATA CS_STAT_INFO CA RMS: 1.392 ppm Count: 103 Average Difference: -0.481 +/- 1.313 ppm DATA CS_STAT_INFO CB RMS: 1.077 ppm Count: 94 Average Difference: 0.342 +/- 1.026 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 100 Average Difference: -0.079 +/- 0.498 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.564 4.564 4.396 0.168 RESID 3 (S): C 173.407 173.407 174.485 -1.078 RESID 3 (S): CA 58.309 58.309 58.067 0.242 RESID 3 (S): CB 63.980 63.980 63.505 0.475 RESID 4 (N): N 120.204 120.204 118.032 2.172 RESID 4 (N): HA 5.217 5.217 5.017 0.200 RESID 4 (N): C 176.242 176.242 174.171 2.071 RESID 4 (N): CA 53.035 53.035 52.534 0.501 RESID 4 (N): CB 38.715 38.715 39.244 -0.529 RESID 4 (N): H 8.783 8.783 8.585 0.198 RESID 5 (V): N 122.598 122.598 119.938 2.660 RESID 5 (V): HA 3.770 3.770 4.264 -0.494 RESID 5 (V): C 177.222 177.222 174.685 2.537 RESID 5 (V): CA 65.806 65.806 61.140 4.666 RESID 5 (V): CB 30.855 30.855 33.734 -2.879 RESID 5 (V): H 8.326 8.326 7.516 0.810 RESID 6 (T): N 118.450 118.450 117.328 1.122 RESID 6 (T): HA 4.682 4.682 4.469 0.213 RESID 6 (T): C 174.349 174.349 173.471 0.878 RESID 6 (T): CA 60.542 60.542 62.209 -1.667 RESID 6 (T): CB 69.771 69.771 69.527 0.244 RESID 6 (T): H 9.391 9.391 8.446 0.945 RESID 7 (N): N 120.847 120.847 118.713 2.134 RESID 7 (N): HA 4.555 4.555 4.630 -0.075 RESID 7 (N): C 176.863 176.863 175.656 1.207 RESID 7 (N): CA 51.909 51.909 53.101 -1.192 RESID 7 (N): CB 38.059 38.059 38.412 -0.353 RESID 7 (N): H 7.970 7.970 8.042 -0.072 RESID 8 (K): N 121.736 121.736 120.315 1.421 RESID 8 (K): HA 4.254 4.254 4.377 -0.123 RESID 8 (K): C 180.141 180.141 176.442 3.699 RESID 8 (K): CA 58.221 58.221 56.316 1.905 RESID 8 (K): CB 32.290 32.290 33.047 -0.757 RESID 8 (K): H 8.577 8.577 8.073 0.504 RESID 9 (T): N 110.800 110.800 109.844 0.956 RESID 9 (T): HA 4.467 4.467 4.411 0.056 RESID 9 (T): C 174.484 174.484 173.703 0.781 RESID 9 (T): CA 61.242 61.242 60.743 0.499 RESID 9 (T): CB 69.009 69.009 69.047 -0.038 RESID 9 (T): H 8.695 8.695 8.288 0.407 RESID 10 (D): N 120.937 120.937 123.646 -2.709 RESID 10 (D): HA 4.823 4.823 4.697 0.126 RESID 10 (D): C 173.945 173.945 176.660 -2.715 RESID 10 (D): CA 52.486 52.486 53.037 -0.551 RESID 10 (D): CB 39.550 39.550 41.327 -1.777 RESID 10 (D): H 7.908 7.908 7.896 0.012 RESID 11 (P): HA 4.150 4.150 4.422 -0.272 RESID 11 (P): C 178.420 178.420 176.454 1.966 RESID 11 (P): CA 66.213 66.213 64.742 1.471 RESID 11 (P): CB 32.155 32.155 32.067 0.088 RESID 12 (R): N 116.349 116.349 112.822 3.527 RESID 12 (R): HA 4.095 4.095 4.757 -0.662 RESID 12 (R): C 180.445 180.445 176.762 3.683 RESID 12 (R): CA 59.571 59.571 56.552 3.019 RESID 12 (R): CB 29.235 29.235 30.212 -0.977 RESID 12 (R): H 7.944 7.944 8.024 -0.080 RESID 13 (S): N 119.401 119.401 116.320 3.081 RESID 13 (S): HA 4.053 4.053 4.577 -0.524 RESID 13 (S): C 175.325 175.325 175.450 -0.125 RESID 13 (S): CA 61.500 61.500 60.735 0.765 RESID 13 (S): CB 61.798 61.798 63.660 -1.862 RESID 13 (S): H 8.152 8.152 7.387 0.765 RESID 14 (M): N 120.254 120.254 116.614 3.640 RESID 14 (M): HA 4.090 4.090 4.361 -0.271 RESID 14 (M): C 178.575 178.575 175.323 3.252 RESID 14 (M): CA 58.317 58.317 57.236 1.081 RESID 14 (M): CB 31.466 31.466 33.201 -1.735 RESID 14 (M): H 8.241 8.241 7.837 0.404 RESID 15 (N): N 115.299 115.299 110.539 4.760 RESID 15 (N): HA 4.626 4.626 4.870 -0.244 RESID 15 (N): C 172.554 172.554 175.996 -3.442 RESID 15 (N): CA 54.060 54.060 53.062 0.998 RESID 15 (N): CB 38.796 38.796 39.696 -0.900 RESID 15 (N): H 7.962 7.962 7.460 0.502 RESID 16 (S): N 106.079 106.079 113.630 -7.551 RESID 16 (S): HA 4.500 4.500 4.781 -0.281 RESID 16 (S): C 172.120 172.120 173.841 -1.721 RESID 16 (S): CA 56.814 56.814 58.087 -1.272 RESID 16 (S): CB 63.439 63.439 63.887 -0.448 RESID 16 (S): H 7.249 7.249 7.823 -0.574 RESID 17 (R): N 123.335 123.335 121.808 1.527 RESID 17 (R): HA 5.585 5.585 5.142 0.443 RESID 17 (R): C 174.490 174.490 174.883 -0.393 RESID 17 (R): CA 54.364 54.364 55.070 -0.706 RESID 17 (R): CB 32.858 32.858 33.846 -0.987 RESID 17 (R): H 7.400 7.400 7.669 -0.269 RESID 18 (V): N 122.241 122.241 121.941 0.300 RESID 18 (V): HA 4.717 4.717 4.691 0.026 RESID 18 (V): C 174.862 174.862 174.237 0.625 RESID 18 (V): CA 60.723 60.723 60.905 -0.182 RESID 18 (V): CB 34.281 34.281 33.922 0.359 RESID 18 (V): H 9.264 9.264 9.032 0.232 RESID 19 (F): N 125.933 125.933 129.017 -3.084 RESID 19 (F): HA 4.466 4.466 4.247 0.219 RESID 19 (F): C 171.966 171.966 173.475 -1.509 RESID 19 (F): CA 57.123 57.123 55.202 1.921 RESID 19 (F): CB 40.945 40.945 41.684 -0.739 RESID 19 (F): H 9.162 9.162 9.198 -0.036 RESID 20 (I): N 126.425 126.425 126.828 -0.403 RESID 20 (I): HA 3.869 3.869 4.131 -0.262 RESID 20 (I): C 173.048 173.048 174.238 -1.190 RESID 20 (I): CA 59.330 59.330 60.090 -0.760 RESID 20 (I): CB 39.035 39.035 38.681 0.354 RESID 20 (I): H 7.723 7.723 8.008 -0.285 RESID 21 (G): N 113.255 113.255 110.784 2.471 RESID 21 (G): C 173.768 173.768 174.311 -0.543 RESID 21 (G): CA 43.930 43.930 43.116 0.814 RESID 21 (G): H 8.498 8.498 8.258 0.240 RESID 22 (N): N 116.172 116.172 115.110 1.062 RESID 22 (N): HA 4.429 4.429 4.313 0.116 RESID 22 (N): C 174.204 174.204 174.528 -0.324 RESID 22 (N): CA 53.518 53.518 54.197 -0.679 RESID 22 (N): CB 38.775 38.775 38.293 0.482 RESID 22 (N): H 7.227 7.227 8.381 -1.154 RESID 23 (L): N 119.429 119.429 118.802 0.627 RESID 23 (L): HA 3.943 3.943 4.291 -0.348 RESID 23 (L): C 176.550 176.550 175.461 1.089 RESID 23 (L): CA 52.577 52.577 54.743 -2.166 RESID 23 (L): CB 44.368 44.368 43.385 0.983 RESID 23 (L): H 7.110 7.110 7.494 -0.384 RESID 24 (N): N 122.292 122.292 119.765 2.527 RESID 24 (N): HA 5.072 5.072 4.649 0.423 RESID 24 (N): C 175.830 175.830 175.456 0.374 RESID 24 (N): CA 51.501 51.501 53.444 -1.943 RESID 24 (N): CB 35.591 35.591 38.934 -3.343 RESID 24 (N): H 8.975 8.975 8.922 0.053 RESID 25 (T): N 118.371 118.371 117.414 0.957 RESID 25 (T): HA 4.411 4.411 4.404 0.007 RESID 25 (T): C 175.285 175.285 175.555 -0.270 RESID 25 (T): CA 63.453 63.453 62.353 1.100 RESID 25 (T): CB 67.150 67.150 69.027 -1.877 RESID 25 (T): H 8.466 8.466 8.401 0.065 RESID 26 (L): N 121.017 121.017 119.632 1.385 RESID 26 (L): HA 4.207 4.207 4.465 -0.258 RESID 26 (L): C 178.243 178.243 176.738 1.505 RESID 26 (L): CA 56.739 56.739 56.618 0.121 RESID 26 (L): CB 41.132 41.132 41.906 -0.774 RESID 26 (L): H 7.583 7.583 8.123 -0.540 RESID 27 (V): N 115.968 115.968 115.114 0.854 RESID 27 (V): HA 4.025 4.025 4.184 -0.159 RESID 27 (V): C 175.199 175.199 175.898 -0.699 RESID 27 (V): CA 63.209 63.209 62.455 0.754 RESID 27 (V): CB 35.182 35.182 34.127 1.055 RESID 27 (V): H 6.846 6.846 7.458 -0.613 RESID 28 (V): N 121.753 121.753 121.429 0.324 RESID 28 (V): HA 3.867 3.867 4.018 -0.151 RESID 28 (V): C 174.351 174.351 174.503 -0.152 RESID 28 (V): CA 63.180 63.180 62.134 1.046 RESID 28 (V): CB 32.045 32.045 32.556 -0.511 RESID 28 (V): H 8.389 8.389 7.455 0.934 RESID 29 (K): N 124.108 124.108 120.991 3.117 RESID 29 (K): HA 4.628 4.628 4.591 0.037 RESID 29 (K): C 177.958 177.958 175.861 2.097 RESID 29 (K): CA 53.660 53.660 54.503 -0.843 RESID 29 (K): CB 34.456 34.456 34.078 0.378 RESID 29 (K): H 8.929 8.929 7.856 1.073 RESID 30 (K): N 123.352 123.352 121.391 1.961 RESID 30 (K): HA 3.663 3.663 3.919 -0.256 RESID 30 (K): C 177.638 177.638 178.186 -0.548 RESID 30 (K): CA 61.400 61.400 59.999 1.401 RESID 30 (K): CB 32.656 32.656 32.065 0.591 RESID 30 (K): H 8.994 8.994 8.742 0.252 RESID 31 (S): N 111.491 111.491 109.712 1.779 RESID 31 (S): HA 4.175 4.175 4.668 -0.493 RESID 31 (S): C 177.616 177.616 175.037 2.579 RESID 31 (S): CA 61.402 61.402 59.306 2.096 RESID 31 (S): CB 61.541 61.541 62.771 -1.230 RESID 31 (S): H 8.686 8.686 8.271 0.415 RESID 32 (D): N 122.114 122.114 122.628 -0.514 RESID 32 (D): HA 4.524 4.524 4.768 -0.244 RESID 32 (D): C 178.193 178.193 178.350 -0.157 RESID 32 (D): CA 57.195 57.195 56.410 0.785 RESID 32 (D): CB 41.813 41.813 41.865 -0.052 RESID 32 (D): H 7.147 7.147 7.887 -0.740 RESID 33 (V): N 120.064 120.064 121.174 -1.110 RESID 33 (V): HA 3.468 3.468 3.808 -0.340 RESID 33 (V): C 178.623 178.623 176.912 1.711 RESID 33 (V): CA 67.337 67.337 66.344 0.993 RESID 33 (V): CB 31.296 31.296 31.997 -0.701 RESID 33 (V): H 7.939 7.939 8.085 -0.146 RESID 34 (E): N 118.713 118.713 116.327 2.386 RESID 34 (E): HA 3.759 3.759 4.189 -0.430 RESID 34 (E): C 178.700 178.700 176.126 2.574 RESID 34 (E): CA 60.503 60.503 57.264 3.239 RESID 34 (E): CB 29.330 29.330 29.115 0.215 RESID 34 (E): H 8.641 8.641 8.011 0.630 RESID 35 (A): N 121.519 121.519 119.983 1.536 RESID 35 (A): HA 4.150 4.150 4.558 -0.408 RESID 35 (A): C 180.482 180.482 178.003 2.479 RESID 35 (A): CA 55.542 55.542 52.825 2.717 RESID 35 (A): CB 18.057 18.057 20.221 -2.164 RESID 35 (A): H 7.818 7.818 7.673 0.145 RESID 36 (I): N 117.410 117.410 117.357 0.053 RESID 36 (I): HA 3.668 3.668 4.151 -0.483 RESID 36 (I): C 178.664 178.664 176.813 1.851 RESID 36 (I): CA 64.790 64.790 63.338 1.452 RESID 36 (I): CB 39.785 39.785 39.708 0.077 RESID 36 (I): H 7.778 7.778 7.696 0.082 RESID 37 (F): N 113.502 113.502 118.754 -5.252 RESID 37 (F): HA 4.363 4.363 4.872 -0.509 RESID 37 (F): C 179.622 179.622 177.373 2.249 RESID 37 (F): CA 62.703 62.703 59.310 3.393 RESID 37 (F): CB 37.184 37.184 39.856 -2.672 RESID 37 (F): H 8.587 8.587 8.093 0.494 RESID 38 (S): N 122.010 122.010 115.526 6.484 RESID 38 (S): HA 4.819 4.819 4.725 0.094 RESID 38 (S): C 175.438 175.438 175.477 -0.039 RESID 38 (S): CA 61.462 61.462 59.700 1.762 RESID 38 (S): CB 62.737 62.737 62.895 -0.158 RESID 38 (S): H 8.827 8.827 8.665 0.162 RESID 39 (K): N 119.345 119.345 117.643 1.702 RESID 39 (K): HA 3.967 3.967 4.195 -0.228 RESID 39 (K): C 177.063 177.063 176.372 0.691 RESID 39 (K): CA 58.259 58.259 57.535 0.724 RESID 39 (K): CB 31.562 31.562 31.791 -0.229 RESID 39 (K): H 7.057 7.057 8.090 -1.033 RESID 40 (Y): N 114.420 114.420 118.779 -4.359 RESID 40 (Y): HA 4.281 4.281 4.520 -0.239 RESID 40 (Y): C 174.841 174.841 174.199 0.642 RESID 40 (Y): CA 58.856 58.856 57.616 1.240 RESID 40 (Y): CB 38.361 38.361 40.164 -1.803 RESID 40 (Y): H 6.956 6.956 7.627 -0.671 RESID 41 (G): N 106.506 106.506 104.153 2.353 RESID 41 (G): C 170.572 170.572 172.394 -1.822 RESID 41 (G): CA 44.571 44.571 44.892 -0.321 RESID 41 (G): H 7.430 7.430 7.330 0.100 RESID 42 (K): N 117.771 117.771 121.207 -3.436 RESID 42 (K): HA 4.201 4.201 4.617 -0.416 RESID 42 (K): C 176.535 176.535 176.273 0.262 RESID 42 (K): CA 57.132 57.132 54.548 2.584 RESID 42 (K): CB 32.956 32.956 32.738 0.218 RESID 42 (K): H 8.037 8.037 8.303 -0.266 RESID 43 (I): N 127.134 127.134 127.024 0.110 RESID 43 (I): HA 4.026 4.026 4.348 -0.322 RESID 43 (I): C 176.992 176.992 176.012 0.980 RESID 43 (I): CA 61.396 61.396 61.874 -0.478 RESID 43 (I): CB 38.867 38.867 38.635 0.232 RESID 43 (I): H 8.720 8.720 8.558 0.162 RESID 44 (V): N 121.988 121.988 119.939 2.049 RESID 44 (V): HA 4.368 4.368 4.522 -0.154 RESID 44 (V): C 176.854 176.854 175.014 1.840 RESID 44 (V): CA 61.885 61.885 60.836 1.049 RESID 44 (V): CB 32.472 32.472 32.882 -0.410 RESID 44 (V): H 8.707 8.707 8.890 -0.183 RESID 45 (G): N 109.497 109.497 108.167 1.330 RESID 45 (G): C 171.265 171.265 172.131 -0.866 RESID 45 (G): CA 45.017 45.017 45.813 -0.796 RESID 45 (G): H 7.541 7.541 7.619 -0.078 RESID 46 (C): N 124.565 124.565 117.669 6.896 RESID 46 (C): HA 5.011 5.011 5.271 -0.260 RESID 46 (C): C 172.072 172.072 172.221 -0.149 RESID 46 (C): CA 57.984 57.984 56.728 1.256 RESID 46 (C): CB 28.329 28.329 31.258 -2.929 RESID 46 (C): H 8.983 8.983 9.107 -0.124 RESID 47 (S): N 122.911 122.911 115.307 7.604 RESID 47 (S): HA 4.906 4.906 4.881 0.025 RESID 47 (S): C 171.848 171.848 172.414 -0.566 RESID 47 (S): CA 56.487 56.487 57.718 -1.231 RESID 47 (S): CB 65.679 65.679 66.472 -0.794 RESID 47 (S): H 8.568 8.568 8.960 -0.392 RESID 48 (V): N 121.488 121.488 120.562 0.926 RESID 48 (V): HA 4.142 4.142 4.110 0.032 RESID 48 (V): C 173.990 173.990 174.432 -0.442 RESID 48 (V): CA 62.247 62.247 61.106 1.141 RESID 48 (V): CB 33.867 33.867 34.801 -0.934 RESID 48 (V): H 8.588 8.588 8.220 0.368 RESID 49 (H): N 130.227 130.227 123.384 6.843 RESID 49 (H): HA 4.409 4.409 4.626 -0.217 RESID 49 (H): C 173.949 173.949 173.793 0.156 RESID 49 (H): CA 54.666 54.666 54.093 0.573 RESID 49 (H): CB 31.118 31.118 32.321 -1.202 RESID 49 (H): H 8.380 8.380 8.466 -0.086 RESID 50 (K): N 121.171 121.171 120.431 0.740 RESID 50 (K): HA 4.434 4.434 4.152 0.282 RESID 50 (K): C 175.527 175.527 177.648 -2.121 RESID 50 (K): CA 55.918 55.918 55.960 -0.042 RESID 50 (K): CB 30.421 30.421 32.245 -1.824 RESID 50 (K): H 7.717 7.717 8.099 -0.382 RESID 51 (G): N 113.993 113.993 112.600 1.393 RESID 51 (G): C 174.252 174.252 172.770 1.482 RESID 51 (G): CA 45.407 45.407 46.365 -0.958 RESID 51 (G): H 9.404 9.404 8.882 0.522 RESID 52 (F): N 112.326 112.326 114.726 -2.400 RESID 52 (F): HA 5.292 5.292 5.597 -0.305 RESID 52 (F): C 171.605 171.605 172.964 -1.359 RESID 52 (F): CA 55.254 55.254 54.354 0.900 RESID 52 (F): CB 41.041 41.041 41.380 -0.339 RESID 52 (F): H 7.006 7.006 7.176 -0.170 RESID 53 (A): N 119.722 119.722 119.146 0.576 RESID 53 (A): HA 4.808 4.808 4.805 0.003 RESID 53 (A): C 173.029 173.029 174.536 -1.507 RESID 53 (A): CA 50.296 50.296 51.065 -0.769 RESID 53 (A): CB 24.799 24.799 22.453 2.346 RESID 53 (A): H 8.677 8.677 8.605 0.072 RESID 54 (F): N 112.104 112.104 116.765 -4.661 RESID 54 (F): HA 5.580 5.580 5.612 -0.032 RESID 54 (F): C 175.794 175.794 174.380 1.414 RESID 54 (F): CA 56.714 56.714 56.997 -0.283 RESID 54 (F): CB 44.286 44.286 44.596 -0.310 RESID 54 (F): H 8.797 8.797 8.935 -0.138 RESID 55 (V): N 118.542 118.542 120.568 -2.026 RESID 55 (V): HA 4.213 4.213 4.423 -0.210 RESID 55 (V): C 172.806 172.806 173.534 -0.728 RESID 55 (V): CA 61.928 61.928 61.007 0.921 RESID 55 (V): CB 34.920 34.920 35.991 -1.071 RESID 55 (V): H 8.295 8.295 8.746 -0.451 RESID 56 (Q): N 128.473 128.473 124.559 3.914 RESID 56 (Q): HA 4.570 4.570 4.793 -0.223 RESID 56 (Q): C 173.893 173.893 174.182 -0.289 RESID 56 (Q): CA 54.264 54.264 53.895 0.369 RESID 56 (Q): CB 32.070 32.070 30.858 1.212 RESID 56 (Q): H 9.263 9.263 8.893 0.370 RESID 57 (Y): N 127.679 127.679 125.372 2.307 RESID 57 (Y): HA 5.287 5.287 5.216 0.071 RESID 57 (Y): C 175.609 175.609 176.973 -1.364 RESID 57 (Y): CA 58.668 58.668 57.523 1.145 RESID 57 (Y): CB 40.034 40.034 40.071 -0.037 RESID 57 (Y): H 8.928 8.928 8.913 0.015 RESID 58 (V): N 116.710 116.710 117.889 -1.179 RESID 58 (V): HA 4.115 4.115 3.921 0.194 RESID 58 (V): C 175.859 175.859 175.482 0.377 RESID 58 (V): CA 64.058 64.058 64.017 0.041 RESID 58 (V): CB 33.013 33.013 32.169 0.844 RESID 58 (V): H 9.479 9.479 8.668 0.811 RESID 59 (N): N 112.455 112.455 113.679 -1.224 RESID 59 (N): HA 5.159 5.159 4.780 0.379 RESID 59 (N): C 174.482 174.482 175.119 -0.637 RESID 59 (N): CA 51.942 51.942 51.817 0.125 RESID 59 (N): CB 42.192 42.192 39.738 2.454 RESID 59 (N): H 7.218 7.218 7.575 -0.357 RESID 60 (E): N 124.337 124.337 121.169 3.168 RESID 60 (E): HA 4.319 4.319 4.313 0.006 RESID 60 (E): C 178.201 178.201 178.116 0.085 RESID 60 (E): CA 58.740 58.740 59.413 -0.673 RESID 60 (E): CB 30.357 30.357 29.949 0.408 RESID 60 (E): H 8.808 8.808 8.970 -0.162 RESID 61 (R): N 118.265 118.265 119.854 -1.589 RESID 61 (R): HA 3.997 3.997 4.044 -0.047 RESID 61 (R): C 179.340 179.340 178.613 0.727 RESID 61 (R): CA 59.479 59.479 58.574 0.905 RESID 61 (R): CB 29.354 29.354 29.350 0.004 RESID 61 (R): H 8.630 8.630 7.798 0.832 RESID 62 (N): N 118.081 118.081 118.060 0.021 RESID 62 (N): HA 4.280 4.280 4.280 0.000 RESID 62 (N): C 174.851 174.851 176.793 -1.942 RESID 62 (N): CA 56.452 56.452 56.200 0.252 RESID 62 (N): CB 39.018 39.018 38.301 0.717 RESID 62 (N): H 7.785 7.785 8.930 -1.145 RESID 63 (A): N 119.543 119.543 123.203 -3.660 RESID 63 (A): HA 3.756 3.756 4.435 -0.679 RESID 63 (A): C 178.861 178.861 179.426 -0.565 RESID 63 (A): CA 54.961 54.961 55.183 -0.222 RESID 63 (A): CB 18.540 18.540 18.776 -0.235 RESID 63 (A): H 6.779 6.779 7.443 -0.664 RESID 64 (R): N 114.965 114.965 117.290 -2.325 RESID 64 (R): HA 3.842 3.842 4.039 -0.197 RESID 64 (R): C 179.775 179.775 178.516 1.259 RESID 64 (R): CA 60.190 60.190 58.870 1.320 RESID 64 (R): CB 29.313 29.313 30.174 -0.861 RESID 64 (R): H 8.755 8.755 8.007 0.748 RESID 65 (A): N 123.704 123.704 122.258 1.446 RESID 65 (A): HA 4.130 4.130 4.086 0.044 RESID 65 (A): C 179.560 179.560 178.329 1.231 RESID 65 (A): CA 54.979 54.979 54.807 0.172 RESID 65 (A): CB 17.892 17.892 18.303 -0.411 RESID 65 (A): H 7.823 7.823 7.505 0.318 RESID 66 (A): N 123.797 123.797 118.934 4.863 RESID 66 (A): HA 2.076 2.076 3.552 -1.476 RESID 66 (A): C 179.259 179.259 179.269 -0.010 RESID 66 (A): CA 54.288 54.288 54.001 0.287 RESID 66 (A): CB 19.275 19.275 19.226 0.049 RESID 66 (A): H 7.545 7.545 7.474 0.071 RESID 67 (V): N 116.549 116.549 117.897 -1.348 RESID 67 (V): HA 3.354 3.354 3.806 -0.452 RESID 67 (V): C 177.744 177.744 176.399 1.345 RESID 67 (V): CA 66.533 66.533 66.054 0.479 RESID 67 (V): CB 31.969 31.969 31.662 0.307 RESID 67 (V): H 7.619 7.619 8.407 -0.788 RESID 68 (A): N 118.193 118.193 119.647 -1.454 RESID 68 (A): HA 4.127 4.127 4.417 -0.290 RESID 68 (A): C 180.748 180.748 177.913 2.835 RESID 68 (A): CA 54.361 54.361 52.761 1.600 RESID 68 (A): CB 18.128 18.128 19.295 -1.167 RESID 68 (A): H 7.550 7.550 7.396 0.154 RESID 69 (G): N 103.773 103.773 106.506 -2.733 RESID 69 (G): C 175.626 175.626 175.410 0.216 RESID 69 (G): CA 46.126 46.126 45.520 0.606 RESID 69 (G): H 8.140 8.140 7.453 0.687 RESID 70 (E): N 114.547 114.547 117.981 -3.434 RESID 70 (E): HA 4.636 4.636 4.424 0.212 RESID 70 (E): C 176.391 176.391 175.145 1.246 RESID 70 (E): CA 55.159 55.159 55.514 -0.355 RESID 70 (E): CB 31.265 31.265 31.244 0.021 RESID 70 (E): H 7.654 7.654 7.901 -0.247 RESID 71 (D): N 118.202 118.202 120.452 -2.250 RESID 71 (D): HA 4.287 4.287 4.311 -0.024 RESID 71 (D): C 178.698 178.698 177.773 0.925 RESID 71 (D): CA 57.531 57.531 56.111 1.420 RESID 71 (D): CB 41.371 41.371 40.973 0.398 RESID 71 (D): H 8.020 8.020 7.518 0.502 RESID 72 (G): N 114.301 114.301 114.556 -0.255 RESID 72 (G): C 173.791 173.791 173.626 0.165 RESID 72 (G): CA 45.759 45.759 45.188 0.571 RESID 72 (G): H 8.305 8.305 8.432 -0.127 RESID 73 (R): N 121.994 121.994 118.410 3.584 RESID 73 (R): HA 4.195 4.195 4.550 -0.355 RESID 73 (R): C 175.187 175.187 174.873 0.314 RESID 73 (R): CA 56.502 56.502 54.743 1.759 RESID 73 (R): CB 31.252 31.252 31.856 -0.604 RESID 73 (R): H 7.980 7.980 7.756 0.224 RESID 74 (M): N 125.081 125.081 121.905 3.176 RESID 74 (M): HA 4.823 4.823 5.117 -0.294 RESID 74 (M): C 175.726 175.726 175.121 0.605 RESID 74 (M): CA 55.029 55.029 55.161 -0.132 RESID 74 (M): CB 33.092 33.092 34.613 -1.521 RESID 74 (M): H 8.712 8.712 8.413 0.299 RESID 75 (I): N 127.490 127.490 125.558 1.932 RESID 75 (I): HA 4.382 4.382 4.482 -0.100 RESID 75 (I): C 175.276 175.276 175.530 -0.254 RESID 75 (I): CA 59.804 59.804 60.876 -1.072 RESID 75 (I): CB 40.396 40.396 41.110 -0.714 RESID 75 (I): H 8.589 8.589 8.940 -0.351 RESID 76 (A): N 132.147 132.147 127.714 4.433 RESID 76 (A): HA 4.038 4.038 4.042 -0.004 RESID 76 (A): C 177.205 177.205 177.719 -0.514 RESID 76 (A): CA 52.934 52.934 54.068 -1.134 RESID 76 (A): CB 17.148 17.148 17.021 0.127 RESID 76 (A): H 9.547 9.547 8.969 0.578 RESID 77 (G): N 101.695 101.695 101.819 -0.124 RESID 77 (G): C 174.205 174.205 174.130 0.075 RESID 77 (G): CA 45.763 45.763 44.934 0.829 RESID 77 (G): H 8.445 8.445 8.334 0.111 RESID 78 (Q): N 119.020 119.020 118.903 0.117 RESID 78 (Q): HA 4.729 4.729 4.704 0.025 RESID 78 (Q): C 174.046 174.046 174.463 -0.417 RESID 78 (Q): CA 54.195 54.195 54.133 0.062 RESID 78 (Q): CB 31.889 31.889 33.199 -1.310 RESID 78 (Q): H 7.720 7.720 7.922 -0.202 RESID 79 (V): N 123.374 123.374 121.544 1.830 RESID 79 (V): HA 4.012 4.012 4.936 -0.924 RESID 79 (V): C 176.347 176.347 175.650 0.697 RESID 79 (V): CA 62.655 62.655 61.177 1.478 RESID 79 (V): CB 32.084 32.084 32.848 -0.764 RESID 79 (V): H 8.532 8.532 8.345 0.187 RESID 80 (L): N 128.569 128.569 122.034 6.535 RESID 80 (L): HA 4.287 4.287 4.955 -0.668 RESID 80 (L): C 176.521 176.521 175.075 1.446 RESID 80 (L): CA 56.063 56.063 51.862 4.201 RESID 80 (L): CB 42.821 42.821 42.752 0.070 RESID 80 (L): H 9.014 9.014 8.164 0.850 RESID 81 (D): N 124.359 124.359 122.624 1.735 RESID 81 (D): HA 5.225 5.225 5.111 0.114 RESID 81 (D): C 174.659 174.659 175.305 -0.646 RESID 81 (D): CA 52.955 52.955 52.944 0.011 RESID 81 (D): CB 42.672 42.672 41.518 1.154 RESID 81 (D): H 7.850 7.850 8.429 -0.579 RESID 82 (I): N 123.155 123.155 126.447 -3.292 RESID 82 (I): HA 5.402 5.402 4.908 0.494 RESID 82 (I): C 174.520 174.520 175.265 -0.745 RESID 82 (I): CA 59.232 59.232 60.182 -0.950 RESID 82 (I): CB 40.963 40.963 39.601 1.362 RESID 82 (I): H 9.086 9.086 8.516 0.570 RESID 83 (N): N 116.417 116.417 122.494 -6.077 RESID 83 (N): HA 4.847 4.847 4.949 -0.102 RESID 83 (N): C 174.565 174.565 173.682 0.883 RESID 83 (N): CA 53.048 53.048 52.099 0.949 RESID 83 (N): CB 43.110 43.110 42.314 0.796 RESID 83 (N): H 8.495 8.495 8.468 0.027 RESID 84 (L): N 123.786 123.786 122.788 0.998 RESID 84 (L): HA 4.722 4.722 4.385 0.337 RESID 84 (L): C 180.968 180.968 178.526 2.442 RESID 84 (L): CA 56.300 56.300 56.035 0.265 RESID 84 (L): CB 41.316 41.316 42.590 -1.274 RESID 84 (L): H 9.427 9.427 8.863 0.564 RESID 85 (A): N 127.571 127.571 127.566 0.005 RESID 85 (A): HA 4.048 4.048 4.360 -0.312 RESID 85 (A): C 177.931 177.931 176.631 1.300 RESID 85 (A): CA 56.296 56.296 54.147 2.150 RESID 85 (A): CB 17.953 17.953 19.122 -1.169 RESID 85 (A): H 9.295 9.295 8.351 0.944 RESID 86 (A): N 115.985 115.985 118.255 -2.270 RESID 86 (A): HA 4.411 4.411 4.428 -0.017 RESID 86 (A): C 176.152 176.152 176.691 -0.539 RESID 86 (A): CA 51.772 51.772 51.996 -0.224 RESID 86 (A): CB 19.325 19.325 19.323 0.002 RESID 86 (A): H 8.657 8.657 8.142 0.515 RESID 87 (E): N 118.975 118.975 119.627 -0.652 RESID 87 (E): HA 4.735 4.735 4.641 0.094 RESID 87 (E): C 171.676 171.676 174.064 -2.388 RESID 87 (E): CA 53.148 53.148 53.425 -0.277 RESID 87 (E): CB 29.916 29.916 29.959 -0.043 RESID 87 (E): H 7.913 7.913 7.719 0.194 RESID 88 (P): HA 4.347 4.347 4.493 -0.146 RESID 88 (P): C 177.303 177.303 176.662 0.641 RESID 88 (P): CA 62.878 62.878 63.371 -0.493 RESID 88 (P): CB 31.902 31.902 32.371 -0.469 RESID 89 (K): N 121.335 121.335 119.408 1.927 RESID 89 (K): HA 4.240 4.240 4.399 -0.159 RESID 89 (K): C 177.689 177.689 175.431 2.258 RESID 89 (K): CA 56.751 56.751 56.519 0.232 RESID 89 (K): CB 33.436 33.436 33.406 0.030 RESID 89 (K): H 8.020 8.020 8.510 -0.490 RESID 90 (V): N 120.786 120.786 119.959 0.827 RESID 90 (V): HA 3.922 3.922 4.432 -0.510 RESID 90 (V): C 176.169 176.169 175.701 0.468 RESID 90 (V): CA 63.298 63.298 60.501 2.797 RESID 90 (V): CB 32.267 32.267 34.095 -1.828 RESID 90 (V): H 8.232 8.232 7.619 0.613 RESID 91 (N): N 119.214 119.214 122.556 -3.342 RESID 91 (N): HA 4.659 4.659 4.691 -0.032 RESID 91 (N): C 175.172 175.172 174.713 0.459 RESID 91 (N): CA 53.028 53.028 53.681 -0.653 RESID 91 (N): CB 38.169 38.169 38.496 -0.327 RESID 91 (N): H 8.453 8.453 8.713 -0.260 RESID 92 (R): N 120.709 120.709 115.898 4.811 RESID 92 (R): HA 4.254 4.254 4.078 0.176 RESID 92 (R): C 176.991 176.991 176.579 0.412 RESID 92 (R): CA 56.500 56.500 56.873 -0.373 RESID 92 (R): CB 30.607 30.607 27.856 2.751 RESID 92 (R): H 7.925 7.925 8.130 -0.205 RESID 93 (G): N 110.299 110.299 107.193 3.106 RESID 93 (G): C 174.245 174.245 173.627 0.618 RESID 93 (G): CA 45.416 45.416 44.481 0.935 RESID 93 (G): H 8.593 8.593 8.592 0.001 RESID 94 (K): N 120.781 120.781 118.789 1.992 RESID 94 (K): HA 4.294 4.294 3.950 0.344 RESID 94 (K): C 176.524 176.524 176.705 -0.181 RESID 94 (K): CA 56.107 56.107 56.596 -0.489 RESID 94 (K): CB 33.140 33.140 31.797 1.343 RESID 94 (K): H 8.126 8.126 7.743 0.383 RESID 95 (A): N 125.012 125.012 123.476 1.536 RESID 95 (A): HA 4.299 4.299 4.260 0.039 RESID 95 (A): C 178.324 178.324 178.758 -0.434 RESID 95 (A): CA 52.801 52.801 53.343 -0.542 RESID 95 (A): CB 19.178 19.178 19.086 0.092 RESID 95 (A): H 8.435 8.435 8.474 -0.039 RESID 96 (G): N 108.312 108.312 103.779 4.533 RESID 96 (G): C 174.095 174.095 174.777 -0.682 RESID 96 (G): CA 45.282 45.282 46.004 -0.722 RESID 96 (G): H 8.414 8.414 8.422 -0.008 RESID 97 (V): N 119.818 119.818 116.788 3.030 RESID 97 (V): HA 4.072 4.072 3.937 0.135 RESID 97 (V): C 176.155 176.155 176.647 -0.492 RESID 97 (V): CA 62.344 62.344 63.552 -1.208 RESID 97 (V): CB 32.757 32.757 32.027 0.730 RESID 97 (V): H 7.919 7.919 8.096 -0.177 RESID 98 (K): N 125.912 125.912 120.742 5.170 RESID 98 (K): HA 4.333 4.333 4.504 -0.171 RESID 98 (K): C 176.426 176.426 176.079 0.347 RESID 98 (K): CA 56.169 56.169 55.401 0.768 RESID 98 (K): CB 33.048 33.048 32.876 0.172 RESID 98 (K): H 8.466 8.466 7.835 0.631 RESID 99 (R): N 123.544 123.544 119.928 3.616 RESID 99 (R): HA 4.369 4.369 4.599 -0.230 RESID 99 (R): C 176.230 176.230 176.029 0.201 RESID 99 (R): CA 55.994 55.994 55.307 0.687 RESID 99 (R): CB 31.164 31.164 31.585 -0.421 RESID 99 (R): H 8.468 8.468 8.470 -0.002 RESID 100 (S): N 117.781 117.781 118.040 -0.259 RESID 100 (S): HA 4.452 4.452 4.574 -0.122 RESID 100 (S): C 174.555 174.555 175.968 -1.413 RESID 100 (S): CA 58.036 58.036 57.575 0.461 RESID 100 (S): CB 64.139 64.139 64.124 0.015 RESID 100 (S): H 8.507 8.507 8.640 -0.133 RESID 101 (A): N 126.090 126.090 127.820 -1.730 RESID 101 (A): HA 4.270 4.270 4.195 0.075 RESID 101 (A): C 178.046 178.046 177.400 0.646 RESID 101 (A): CA 53.270 53.270 53.892 -0.622 RESID 101 (A): CB 19.032 19.032 18.594 0.438 RESID 101 (A): H 8.529 8.529 8.857 -0.328 RESID 102 (A): N 121.750 121.750 119.759 1.991 RESID 102 (A): HA 4.227 4.227 4.384 -0.157 RESID 102 (A): C 178.253 178.253 177.734 0.519 RESID 102 (A): CA 52.995 52.995 52.588 0.407 RESID 102 (A): CB 19.078 19.078 20.060 -0.982 RESID 102 (A): H 8.219 8.219 7.720 0.499 RESID 103 (E): N 118.819 118.819 118.195 0.624 RESID 103 (E): HA 4.202 4.202 4.410 -0.208 RESID 103 (E): C 176.515 176.515 176.459 0.056 RESID 103 (E): CA 56.669 56.669 55.585 1.084 RESID 103 (E): CB 30.162 30.162 30.523 -0.360 RESID 103 (E): H 8.100 8.100 8.029 0.071 RESID 104 (M): N 120.178 120.178 119.153 1.025 RESID 104 (M): HA 4.332 4.332 4.203 0.129 RESID 104 (M): C 175.861 175.861 177.074 -1.213 RESID 104 (M): CA 55.869 55.869 55.462 0.407 RESID 104 (M): CB 32.993 32.993 33.180 -0.187 RESID 104 (M): H 8.086 8.086 7.692 0.394 RESID 105 (Y): N 120.369 120.369 118.700 1.669 RESID 105 (Y): HA 4.652 4.652 4.472 0.180 RESID 105 (Y): C 175.318 175.318 176.885 -1.567 RESID 105 (Y): CA 57.585 57.585 58.589 -1.004 RESID 105 (Y): CB 38.891 38.891 38.339 0.552 RESID 105 (Y): H 8.137 8.137 8.624 -0.487 N HA C CA CB H RESID 4 (N): 2.172 0.200 2.071 0.501 -0.529 0.198 RESID 5 (V): 2.660 -0.494 2.537 4.666 -2.879 0.810 RESID 6 (T): 1.122 0.213 0.878 -1.667 0.244 0.945 RESID 7 (N): 2.134 -0.075 1.207 -1.192 -0.353 -0.072 RESID 8 (K): 1.421 -0.123 3.699 1.905 -0.757 0.504 RESID 9 (T): 0.956 0.056 0.781 0.499 -0.038 0.407 RESID 10 (D): -2.709 0.126 -2.715 -0.551 -1.777 0.012 RESID 11 (P): ----- -0.272 1.966 1.471 0.088 ----- RESID 12 (R): 3.527 -0.662 3.683 3.019 -0.977 -0.080 RESID 13 (S): 3.081 -0.524 -0.125 0.765 -1.862 0.765 RESID 14 (M): 3.640 -0.271 3.252 1.081 -1.735 0.404 RESID 15 (N): 4.760 -0.244 -3.442 0.998 -0.900 0.502 RESID 16 (S): -7.551 -0.281 -1.721 -1.272 -0.448 -0.574 RESID 17 (R): 1.527 0.443 -0.393 -0.706 -0.987 -0.269 RESID 18 (V): 0.300 0.026 0.625 -0.182 0.359 0.232 RESID 19 (F): -3.084 0.219 -1.509 1.921 -0.739 -0.036 RESID 20 (I): -0.403 -0.262 -1.190 -0.760 0.354 -0.285 RESID 21 (G): 2.471 ----- -0.543 0.814 ----- 0.240 RESID 22 (N): 1.062 0.116 -0.324 -0.679 0.482 -1.154 RESID 23 (L): 0.627 -0.348 1.089 -2.166 0.983 -0.384 RESID 24 (N): 2.527 0.423 0.374 -1.943 -3.343 0.053 RESID 25 (T): 0.957 0.007 -0.270 1.100 -1.877 0.065 RESID 26 (L): 1.385 -0.258 1.505 0.121 -0.774 -0.540 RESID 27 (V): 0.854 -0.159 -0.699 0.754 1.055 -0.613 RESID 28 (V): 0.324 -0.151 -0.152 1.046 -0.511 0.934 RESID 29 (K): 3.117 0.037 2.097 -0.843 0.378 1.073 RESID 30 (K): 1.961 -0.256 -0.548 1.401 0.591 0.252 RESID 31 (S): 1.779 -0.493 2.579 2.096 -1.230 0.415 RESID 32 (D): -0.514 -0.244 -0.157 0.785 -0.052 -0.740 RESID 33 (V): -1.110 -0.340 1.711 0.993 -0.701 -0.146 RESID 34 (E): 2.386 -0.430 2.574 3.239 0.215 0.630 RESID 35 (A): 1.536 -0.408 2.479 2.717 -2.164 0.145 RESID 36 (I): 0.053 -0.483 1.851 1.452 0.077 0.082 RESID 37 (F): -5.252 -0.509 2.249 3.393 -2.672 0.494 RESID 38 (S): 6.484 0.094 -0.039 1.762 -0.158 0.162 RESID 39 (K): 1.702 -0.228 0.691 0.724 -0.229 -1.033 RESID 40 (Y): -4.359 -0.239 0.642 1.240 -1.803 -0.671 RESID 41 (G): 2.353 ----- -1.822 -0.321 ----- 0.100 RESID 42 (K): -3.436 -0.416 0.262 2.584 0.218 -0.266 RESID 43 (I): 0.110 -0.322 0.980 -0.478 0.232 0.162 RESID 44 (V): 2.049 -0.154 1.840 1.049 -0.410 -0.183 RESID 45 (G): 1.330 ----- -0.866 -0.796 ----- -0.078 RESID 46 (C): 6.896 -0.260 -0.149 1.256 -2.929 -0.124 RESID 47 (S): 7.604 0.025 -0.566 -1.231 -0.794 -0.392 RESID 48 (V): 0.926 0.032 -0.442 1.141 -0.934 0.368 RESID 49 (H): 6.843 -0.217 0.156 0.573 -1.202 -0.086 RESID 50 (K): 0.740 0.282 -2.121 -0.042 -1.824 -0.382 RESID 51 (G): 1.393 ----- 1.482 -0.958 ----- 0.522 RESID 52 (F): -2.400 -0.305 -1.359 0.900 -0.339 -0.170 RESID 53 (A): 0.576 0.003 -1.507 -0.769 2.346 0.072 RESID 54 (F): -4.661 -0.032 1.414 -0.283 -0.310 -0.138 RESID 55 (V): -2.026 -0.210 -0.728 0.921 -1.071 -0.451 RESID 56 (Q): 3.914 -0.223 -0.289 0.369 1.212 0.370 RESID 57 (Y): 2.307 0.071 -1.364 1.145 -0.037 0.015 RESID 58 (V): -1.179 0.194 0.377 0.041 0.844 0.811 RESID 59 (N): -1.224 0.379 -0.637 0.125 2.454 -0.357 RESID 60 (E): 3.168 0.006 0.085 -0.673 0.408 -0.162 RESID 61 (R): -1.589 -0.047 0.727 0.905 0.004 0.832 RESID 62 (N): 0.021 0.000 -1.942 0.252 0.717 -1.145 RESID 63 (A): -3.660 -0.679 -0.565 -0.222 -0.235 -0.664 RESID 64 (R): -2.325 -0.197 1.259 1.320 -0.861 0.748 RESID 65 (A): 1.446 0.044 1.231 0.172 -0.411 0.318 RESID 66 (A): 4.863 -1.476 -0.010 0.287 0.049 0.071 RESID 67 (V): -1.348 -0.452 1.345 0.479 0.307 -0.788 RESID 68 (A): -1.454 -0.290 2.835 1.600 -1.167 0.154 RESID 69 (G): -2.733 ----- 0.216 0.606 ----- 0.687 RESID 70 (E): -3.434 0.212 1.246 -0.355 0.021 -0.247 RESID 71 (D): -2.250 -0.024 0.925 1.420 0.398 0.502 RESID 72 (G): -0.255 ----- 0.165 0.571 ----- -0.127 RESID 73 (R): 3.584 -0.355 0.314 1.759 -0.604 0.224 RESID 74 (M): 3.176 -0.294 0.605 -0.132 -1.521 0.299 RESID 75 (I): 1.932 -0.100 -0.254 -1.072 -0.714 -0.351 RESID 76 (A): 4.433 -0.004 -0.514 -1.134 0.127 0.578 RESID 77 (G): -0.124 ----- 0.075 0.829 ----- 0.111 RESID 78 (Q): 0.117 0.025 -0.417 0.062 -1.310 -0.202 RESID 79 (V): 1.830 -0.924 0.697 1.478 -0.764 0.187 RESID 80 (L): 6.535 -0.668 1.446 4.201 0.070 0.850 RESID 81 (D): 1.735 0.114 -0.646 0.011 1.154 -0.579 RESID 82 (I): -3.292 0.494 -0.745 -0.950 1.362 0.570 RESID 83 (N): -6.077 -0.102 0.883 0.949 0.796 0.027 RESID 84 (L): 0.998 0.337 2.442 0.265 -1.274 0.564 RESID 85 (A): 0.005 -0.312 1.300 2.150 -1.169 0.944 RESID 86 (A): -2.270 -0.017 -0.539 -0.224 0.002 0.515 RESID 87 (E): -0.652 0.094 -2.388 -0.277 -0.043 0.194 RESID 88 (P): ----- -0.146 0.641 -0.493 -0.469 ----- RESID 89 (K): 1.927 -0.159 2.258 0.232 0.030 -0.490 RESID 90 (V): 0.827 -0.510 0.468 2.797 -1.828 0.613 RESID 91 (N): -3.342 -0.032 0.459 -0.653 -0.327 -0.260 RESID 92 (R): 4.811 0.176 0.412 -0.373 2.751 -0.205 RESID 93 (G): 3.106 ----- 0.618 0.935 ----- 0.001 RESID 94 (K): 1.992 0.344 -0.181 -0.489 1.343 0.383 RESID 95 (A): 1.536 0.039 -0.434 -0.542 0.092 -0.039 RESID 96 (G): 4.533 ----- -0.682 -0.722 ----- -0.008 RESID 97 (V): 3.030 0.135 -0.492 -1.208 0.730 -0.177 RESID 98 (K): 5.170 -0.171 0.347 0.768 0.172 0.631 RESID 99 (R): 3.616 -0.230 0.201 0.687 -0.421 -0.002 RESID 100 (S): -0.259 -0.122 -1.413 0.461 0.015 -0.133 RESID 101 (A): -1.730 0.075 0.646 -0.622 0.438 -0.328 RESID 102 (A): 1.991 -0.157 0.519 0.407 -0.982 0.499 RESID 103 (E): 0.624 -0.208 0.056 1.084 -0.360 0.071 RESID 104 (M): 1.025 0.129 -1.213 0.407 -0.187 0.394 RESID 105 (Y): 1.669 0.180 -1.567 -1.004 0.552 -0.487 DATA CS_STAT_INFO N RMS: 2.992 ppm Count: 100 Average Difference: -0.866 +/- 2.879 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 112 Average Difference: 0.073 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 1.400 ppm Count: 103 Average Difference: -0.298 +/- 1.375 ppm DATA CS_STAT_INFO CA RMS: 1.339 ppm Count: 103 Average Difference: -0.485 +/- 1.254 ppm DATA CS_STAT_INFO CB RMS: 1.128 ppm Count: 94 Average Difference: 0.318 +/- 1.089 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 100 Average Difference: -0.071 +/- 0.478 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.564 4.564 4.399 0.165 RESID 3 (S): C 173.407 173.407 174.538 -1.131 RESID 3 (S): CA 58.309 58.309 57.914 0.395 RESID 3 (S): CB 63.980 63.980 63.628 0.352 RESID 4 (N): N 120.204 120.204 119.449 0.755 RESID 4 (N): HA 5.217 5.217 5.104 0.113 RESID 4 (N): C 176.242 176.242 173.707 2.535 RESID 4 (N): CA 53.035 53.035 51.873 1.162 RESID 4 (N): CB 38.715 38.715 37.822 0.893 RESID 4 (N): H 8.783 8.783 8.569 0.214 RESID 5 (V): N 122.598 122.598 118.392 4.206 RESID 5 (V): HA 3.770 3.770 4.319 -0.549 RESID 5 (V): C 177.222 177.222 175.006 2.216 RESID 5 (V): CA 65.806 65.806 61.722 4.084 RESID 5 (V): CB 30.855 30.855 34.158 -3.303 RESID 5 (V): H 8.326 8.326 7.399 0.927 RESID 6 (T): N 118.450 118.450 113.695 4.755 RESID 6 (T): HA 4.682 4.682 4.534 0.148 RESID 6 (T): C 174.349 174.349 173.663 0.686 RESID 6 (T): CA 60.542 60.542 61.789 -1.247 RESID 6 (T): CB 69.771 69.771 69.774 -0.003 RESID 6 (T): H 9.391 9.391 8.448 0.943 RESID 7 (N): N 120.847 120.847 118.192 2.655 RESID 7 (N): HA 4.555 4.555 4.609 -0.054 RESID 7 (N): C 176.863 176.863 175.029 1.834 RESID 7 (N): CA 51.909 51.909 53.053 -1.144 RESID 7 (N): CB 38.059 38.059 38.377 -0.318 RESID 7 (N): H 7.970 7.970 8.127 -0.157 RESID 8 (K): N 121.736 121.736 120.777 0.959 RESID 8 (K): HA 4.254 4.254 4.414 -0.160 RESID 8 (K): C 180.141 180.141 176.661 3.480 RESID 8 (K): CA 58.221 58.221 55.862 2.359 RESID 8 (K): CB 32.290 32.290 33.108 -0.818 RESID 8 (K): H 8.577 8.577 8.185 0.392 RESID 9 (T): N 110.800 110.800 110.321 0.479 RESID 9 (T): HA 4.467 4.467 4.369 0.098 RESID 9 (T): C 174.484 174.484 173.400 1.084 RESID 9 (T): CA 61.242 61.242 61.240 0.002 RESID 9 (T): CB 69.009 69.009 69.609 -0.600 RESID 9 (T): H 8.695 8.695 8.285 0.410 RESID 10 (D): N 120.937 120.937 124.154 -3.217 RESID 10 (D): HA 4.823 4.823 4.903 -0.080 RESID 10 (D): C 173.945 173.945 176.065 -2.120 RESID 10 (D): CA 52.486 52.486 53.883 -1.397 RESID 10 (D): CB 39.550 39.550 41.712 -2.162 RESID 10 (D): H 7.908 7.908 7.861 0.047 RESID 11 (P): HA 4.150 4.150 4.399 -0.249 RESID 11 (P): C 178.420 178.420 176.412 2.008 RESID 11 (P): CA 66.213 66.213 64.642 1.571 RESID 11 (P): CB 32.155 32.155 32.003 0.152 RESID 12 (R): N 116.349 116.349 113.701 2.648 RESID 12 (R): HA 4.095 4.095 4.834 -0.739 RESID 12 (R): C 180.445 180.445 175.954 4.491 RESID 12 (R): CA 59.571 59.571 56.254 3.317 RESID 12 (R): CB 29.235 29.235 30.038 -0.803 RESID 12 (R): H 7.944 7.944 8.015 -0.071 RESID 13 (S): N 119.401 119.401 114.974 4.427 RESID 13 (S): HA 4.053 4.053 4.861 -0.808 RESID 13 (S): C 175.325 175.325 175.342 -0.017 RESID 13 (S): CA 61.500 61.500 58.753 2.747 RESID 13 (S): CB 61.798 61.798 64.490 -2.692 RESID 13 (S): H 8.152 8.152 7.817 0.335 RESID 14 (M): N 120.254 120.254 118.343 1.911 RESID 14 (M): HA 4.090 4.090 4.289 -0.199 RESID 14 (M): C 178.575 178.575 175.648 2.927 RESID 14 (M): CA 58.317 58.317 57.891 0.426 RESID 14 (M): CB 31.466 31.466 32.927 -1.461 RESID 14 (M): H 8.241 8.241 7.917 0.324 RESID 15 (N): N 115.299 115.299 111.680 3.619 RESID 15 (N): HA 4.626 4.626 4.764 -0.138 RESID 15 (N): C 172.554 172.554 175.512 -2.958 RESID 15 (N): CA 54.060 54.060 53.160 0.900 RESID 15 (N): CB 38.796 38.796 38.782 0.014 RESID 15 (N): H 7.962 7.962 8.384 -0.422 RESID 16 (S): N 106.079 106.079 113.453 -7.374 RESID 16 (S): HA 4.500 4.500 4.708 -0.208 RESID 16 (S): C 172.120 172.120 173.966 -1.846 RESID 16 (S): CA 56.814 56.814 57.756 -0.942 RESID 16 (S): CB 63.439 63.439 63.915 -0.476 RESID 16 (S): H 7.249 7.249 8.205 -0.956 RESID 17 (R): N 123.335 123.335 120.603 2.732 RESID 17 (R): HA 5.585 5.585 5.063 0.522 RESID 17 (R): C 174.490 174.490 175.396 -0.906 RESID 17 (R): CA 54.364 54.364 54.874 -0.510 RESID 17 (R): CB 32.858 32.858 33.944 -1.085 RESID 17 (R): H 7.400 7.400 7.682 -0.282 RESID 18 (V): N 122.241 122.241 119.268 2.973 RESID 18 (V): HA 4.717 4.717 4.614 0.103 RESID 18 (V): C 174.862 174.862 174.363 0.499 RESID 18 (V): CA 60.723 60.723 61.271 -0.548 RESID 18 (V): CB 34.281 34.281 34.674 -0.393 RESID 18 (V): H 9.264 9.264 8.531 0.733 RESID 19 (F): N 125.933 125.933 129.129 -3.196 RESID 19 (F): HA 4.466 4.466 4.298 0.168 RESID 19 (F): C 171.966 171.966 173.389 -1.423 RESID 19 (F): CA 57.123 57.123 55.151 1.972 RESID 19 (F): CB 40.945 40.945 41.542 -0.597 RESID 19 (F): H 9.162 9.162 9.272 -0.110 RESID 20 (I): N 126.425 126.425 127.737 -1.312 RESID 20 (I): HA 3.869 3.869 4.153 -0.284 RESID 20 (I): C 173.048 173.048 174.453 -1.405 RESID 20 (I): CA 59.330 59.330 60.011 -0.681 RESID 20 (I): CB 39.035 39.035 38.236 0.799 RESID 20 (I): H 7.723 7.723 8.143 -0.420 RESID 21 (G): N 113.255 113.255 110.896 2.359 RESID 21 (G): C 173.768 173.768 174.370 -0.602 RESID 21 (G): CA 43.930 43.930 43.199 0.731 RESID 21 (G): H 8.498 8.498 8.173 0.325 RESID 22 (N): N 116.172 116.172 115.407 0.765 RESID 22 (N): HA 4.429 4.429 4.287 0.142 RESID 22 (N): C 174.204 174.204 174.645 -0.441 RESID 22 (N): CA 53.518 53.518 54.203 -0.685 RESID 22 (N): CB 38.775 38.775 38.453 0.322 RESID 22 (N): H 7.227 7.227 8.419 -1.192 RESID 23 (L): N 119.429 119.429 119.031 0.398 RESID 23 (L): HA 3.943 3.943 4.332 -0.389 RESID 23 (L): C 176.550 176.550 177.057 -0.507 RESID 23 (L): CA 52.577 52.577 54.660 -2.083 RESID 23 (L): CB 44.368 44.368 43.422 0.945 RESID 23 (L): H 7.110 7.110 7.364 -0.254 RESID 24 (N): N 122.292 122.292 122.392 -0.100 RESID 24 (N): HA 5.072 5.072 4.557 0.515 RESID 24 (N): C 175.830 175.830 175.767 0.063 RESID 24 (N): CA 51.501 51.501 55.343 -3.842 RESID 24 (N): CB 35.591 35.591 38.520 -2.929 RESID 24 (N): H 8.975 8.975 8.886 0.089 RESID 25 (T): N 118.371 118.371 109.037 9.334 RESID 25 (T): HA 4.411 4.411 4.001 0.410 RESID 25 (T): C 175.285 175.285 174.674 0.611 RESID 25 (T): CA 63.453 63.453 64.140 -0.687 RESID 25 (T): CB 67.150 67.150 66.846 0.304 RESID 25 (T): H 8.466 8.466 8.313 0.153 RESID 26 (L): N 121.017 121.017 118.394 2.623 RESID 26 (L): HA 4.207 4.207 4.500 -0.293 RESID 26 (L): C 178.243 178.243 177.281 0.962 RESID 26 (L): CA 56.739 56.739 56.359 0.380 RESID 26 (L): CB 41.132 41.132 42.544 -1.412 RESID 26 (L): H 7.583 7.583 7.966 -0.383 RESID 27 (V): N 115.968 115.968 115.978 -0.010 RESID 27 (V): HA 4.025 4.025 4.234 -0.209 RESID 27 (V): C 175.199 175.199 175.528 -0.329 RESID 27 (V): CA 63.209 63.209 63.282 -0.074 RESID 27 (V): CB 35.182 35.182 33.495 1.688 RESID 27 (V): H 6.846 6.846 8.707 -1.861 RESID 28 (V): N 121.753 121.753 120.574 1.179 RESID 28 (V): HA 3.867 3.867 4.174 -0.307 RESID 28 (V): C 174.351 174.351 174.411 -0.060 RESID 28 (V): CA 63.180 63.180 62.162 1.018 RESID 28 (V): CB 32.045 32.045 33.148 -1.103 RESID 28 (V): H 8.389 8.389 7.519 0.870 RESID 29 (K): N 124.108 124.108 118.281 5.827 RESID 29 (K): HA 4.628 4.628 4.548 0.080 RESID 29 (K): C 177.958 177.958 175.789 2.169 RESID 29 (K): CA 53.660 53.660 54.702 -1.042 RESID 29 (K): CB 34.456 34.456 33.678 0.778 RESID 29 (K): H 8.929 8.929 7.736 1.193 RESID 30 (K): N 123.352 123.352 121.199 2.153 RESID 30 (K): HA 3.663 3.663 4.048 -0.385 RESID 30 (K): C 177.638 177.638 178.131 -0.493 RESID 30 (K): CA 61.400 61.400 58.567 2.833 RESID 30 (K): CB 32.656 32.656 31.685 0.971 RESID 30 (K): H 8.994 8.994 8.748 0.246 RESID 31 (S): N 111.491 111.491 112.385 -0.894 RESID 31 (S): HA 4.175 4.175 4.651 -0.476 RESID 31 (S): C 177.616 177.616 174.579 3.037 RESID 31 (S): CA 61.402 61.402 59.986 1.416 RESID 31 (S): CB 61.541 61.541 62.809 -1.268 RESID 31 (S): H 8.686 8.686 8.325 0.361 RESID 32 (D): N 122.114 122.114 122.258 -0.144 RESID 32 (D): HA 4.524 4.524 4.744 -0.220 RESID 32 (D): C 178.193 178.193 178.696 -0.503 RESID 32 (D): CA 57.195 57.195 56.165 1.030 RESID 32 (D): CB 41.813 41.813 41.549 0.264 RESID 32 (D): H 7.147 7.147 7.778 -0.631 RESID 33 (V): N 120.064 120.064 120.380 -0.316 RESID 33 (V): HA 3.468 3.468 3.869 -0.401 RESID 33 (V): C 178.623 178.623 176.869 1.754 RESID 33 (V): CA 67.337 67.337 66.431 0.906 RESID 33 (V): CB 31.296 31.296 31.854 -0.558 RESID 33 (V): H 7.939 7.939 8.240 -0.301 RESID 34 (E): N 118.713 118.713 116.546 2.167 RESID 34 (E): HA 3.759 3.759 4.184 -0.425 RESID 34 (E): C 178.700 178.700 176.581 2.119 RESID 34 (E): CA 60.503 60.503 57.606 2.897 RESID 34 (E): CB 29.330 29.330 29.197 0.133 RESID 34 (E): H 8.641 8.641 7.789 0.852 RESID 35 (A): N 121.519 121.519 121.043 0.476 RESID 35 (A): HA 4.150 4.150 4.612 -0.462 RESID 35 (A): C 180.482 180.482 178.090 2.392 RESID 35 (A): CA 55.542 55.542 52.644 2.898 RESID 35 (A): CB 18.057 18.057 20.473 -2.416 RESID 35 (A): H 7.818 7.818 7.721 0.097 RESID 36 (I): N 117.410 117.410 118.133 -0.723 RESID 36 (I): HA 3.668 3.668 4.159 -0.491 RESID 36 (I): C 178.664 178.664 176.452 2.212 RESID 36 (I): CA 64.790 64.790 62.974 1.817 RESID 36 (I): CB 39.785 39.785 39.411 0.374 RESID 36 (I): H 7.778 7.778 7.644 0.134 RESID 37 (F): N 113.502 113.502 116.972 -3.470 RESID 37 (F): HA 4.363 4.363 4.808 -0.445 RESID 37 (F): C 179.622 179.622 177.527 2.095 RESID 37 (F): CA 62.703 62.703 58.799 3.904 RESID 37 (F): CB 37.184 37.184 40.480 -3.296 RESID 37 (F): H 8.587 8.587 7.802 0.785 RESID 38 (S): N 122.010 122.010 115.645 6.365 RESID 38 (S): HA 4.819 4.819 4.696 0.123 RESID 38 (S): C 175.438 175.438 175.599 -0.161 RESID 38 (S): CA 61.462 61.462 59.550 1.912 RESID 38 (S): CB 62.737 62.737 62.790 -0.053 RESID 38 (S): H 8.827 8.827 8.740 0.087 RESID 39 (K): N 119.345 119.345 117.121 2.224 RESID 39 (K): HA 3.967 3.967 4.257 -0.290 RESID 39 (K): C 177.063 177.063 176.627 0.436 RESID 39 (K): CA 58.259 58.259 57.398 0.862 RESID 39 (K): CB 31.562 31.562 31.743 -0.181 RESID 39 (K): H 7.057 7.057 8.032 -0.975 RESID 40 (Y): N 114.420 114.420 119.300 -4.880 RESID 40 (Y): HA 4.281 4.281 4.591 -0.310 RESID 40 (Y): C 174.841 174.841 174.367 0.474 RESID 40 (Y): CA 58.856 58.856 57.540 1.316 RESID 40 (Y): CB 38.361 38.361 40.297 -1.936 RESID 40 (Y): H 6.956 6.956 7.654 -0.698 RESID 41 (G): N 106.506 106.506 105.375 1.131 RESID 41 (G): C 170.572 170.572 172.123 -1.551 RESID 41 (G): CA 44.571 44.571 45.368 -0.798 RESID 41 (G): H 7.430 7.430 7.426 0.004 RESID 42 (K): N 117.771 117.771 121.253 -3.482 RESID 42 (K): HA 4.201 4.201 4.613 -0.412 RESID 42 (K): C 176.535 176.535 176.255 0.280 RESID 42 (K): CA 57.132 57.132 54.564 2.568 RESID 42 (K): CB 32.956 32.956 32.686 0.270 RESID 42 (K): H 8.037 8.037 8.299 -0.262 RESID 43 (I): N 127.134 127.134 127.035 0.099 RESID 43 (I): HA 4.026 4.026 4.375 -0.349 RESID 43 (I): C 176.992 176.992 175.990 1.002 RESID 43 (I): CA 61.396 61.396 61.836 -0.439 RESID 43 (I): CB 38.867 38.867 38.730 0.137 RESID 43 (I): H 8.720 8.720 8.555 0.165 RESID 44 (V): N 121.988 121.988 119.907 2.081 RESID 44 (V): HA 4.368 4.368 4.559 -0.191 RESID 44 (V): C 176.854 176.854 175.368 1.486 RESID 44 (V): CA 61.885 61.885 60.604 1.281 RESID 44 (V): CB 32.472 32.472 33.154 -0.682 RESID 44 (V): H 8.707 8.707 8.946 -0.239 RESID 45 (G): N 109.497 109.497 108.217 1.280 RESID 45 (G): C 171.265 171.265 171.886 -0.621 RESID 45 (G): CA 45.017 45.017 45.701 -0.684 RESID 45 (G): H 7.541 7.541 7.588 -0.047 RESID 46 (C): N 124.565 124.565 121.104 3.461 RESID 46 (C): HA 5.011 5.011 5.150 -0.139 RESID 46 (C): C 172.072 172.072 172.419 -0.347 RESID 46 (C): CA 57.984 57.984 57.620 0.364 RESID 46 (C): CB 28.329 28.329 30.311 -1.982 RESID 46 (C): H 8.983 8.983 8.699 0.284 RESID 47 (S): N 122.911 122.911 120.371 2.540 RESID 47 (S): HA 4.906 4.906 4.995 -0.089 RESID 47 (S): C 171.848 171.848 172.339 -0.491 RESID 47 (S): CA 56.487 56.487 57.315 -0.828 RESID 47 (S): CB 65.679 65.679 66.272 -0.593 RESID 47 (S): H 8.568 8.568 8.870 -0.302 RESID 48 (V): N 121.488 121.488 120.423 1.065 RESID 48 (V): HA 4.142 4.142 4.103 0.039 RESID 48 (V): C 173.990 173.990 174.240 -0.250 RESID 48 (V): CA 62.247 62.247 61.063 1.184 RESID 48 (V): CB 33.867 33.867 34.577 -0.709 RESID 48 (V): H 8.588 8.588 8.256 0.332 RESID 49 (H): N 130.227 130.227 123.449 6.778 RESID 49 (H): HA 4.409 4.409 4.630 -0.221 RESID 49 (H): C 173.949 173.949 173.541 0.408 RESID 49 (H): CA 54.666 54.666 54.005 0.661 RESID 49 (H): CB 31.118 31.118 32.382 -1.264 RESID 49 (H): H 8.380 8.380 8.388 -0.008 RESID 50 (K): N 121.171 121.171 119.748 1.423 RESID 50 (K): HA 4.434 4.434 3.999 0.435 RESID 50 (K): C 175.527 175.527 177.389 -1.862 RESID 50 (K): CA 55.918 55.918 55.995 -0.077 RESID 50 (K): CB 30.421 30.421 32.174 -1.753 RESID 50 (K): H 7.717 7.717 8.109 -0.392 RESID 51 (G): N 113.993 113.993 111.856 2.137 RESID 51 (G): C 174.252 174.252 172.940 1.312 RESID 51 (G): CA 45.407 45.407 46.431 -1.024 RESID 51 (G): H 9.404 9.404 8.778 0.626 RESID 52 (F): N 112.326 112.326 114.268 -1.942 RESID 52 (F): HA 5.292 5.292 5.597 -0.305 RESID 52 (F): C 171.605 171.605 172.965 -1.360 RESID 52 (F): CA 55.254 55.254 54.380 0.874 RESID 52 (F): CB 41.041 41.041 41.385 -0.344 RESID 52 (F): H 7.006 7.006 7.068 -0.062 RESID 53 (A): N 119.722 119.722 119.153 0.569 RESID 53 (A): HA 4.808 4.808 4.822 -0.015 RESID 53 (A): C 173.029 173.029 174.504 -1.475 RESID 53 (A): CA 50.296 50.296 51.063 -0.767 RESID 53 (A): CB 24.799 24.799 22.418 2.381 RESID 53 (A): H 8.677 8.677 8.347 0.330 RESID 54 (F): N 112.104 112.104 116.058 -3.954 RESID 54 (F): HA 5.580 5.580 5.761 -0.181 RESID 54 (F): C 175.794 175.794 174.486 1.308 RESID 54 (F): CA 56.714 56.714 56.912 -0.198 RESID 54 (F): CB 44.286 44.286 44.534 -0.248 RESID 54 (F): H 8.797 8.797 9.015 -0.218 RESID 55 (V): N 118.542 118.542 120.152 -1.610 RESID 55 (V): HA 4.213 4.213 4.427 -0.214 RESID 55 (V): C 172.806 172.806 173.854 -1.048 RESID 55 (V): CA 61.928 61.928 61.088 0.840 RESID 55 (V): CB 34.920 34.920 36.016 -1.096 RESID 55 (V): H 8.295 8.295 8.557 -0.262 RESID 56 (Q): N 128.473 128.473 123.576 4.897 RESID 56 (Q): HA 4.570 4.570 4.760 -0.190 RESID 56 (Q): C 173.893 173.893 174.264 -0.371 RESID 56 (Q): CA 54.264 54.264 54.016 0.248 RESID 56 (Q): CB 32.070 32.070 30.766 1.304 RESID 56 (Q): H 9.263 9.263 8.885 0.378 RESID 57 (Y): N 127.679 127.679 125.499 2.180 RESID 57 (Y): HA 5.287 5.287 5.269 0.018 RESID 57 (Y): C 175.609 175.609 176.581 -0.972 RESID 57 (Y): CA 58.668 58.668 57.144 1.524 RESID 57 (Y): CB 40.034 40.034 40.313 -0.279 RESID 57 (Y): H 8.928 8.928 8.886 0.042 RESID 58 (V): N 116.710 116.710 118.033 -1.323 RESID 58 (V): HA 4.115 4.115 3.919 0.196 RESID 58 (V): C 175.859 175.859 175.134 0.725 RESID 58 (V): CA 64.058 64.058 64.073 -0.015 RESID 58 (V): CB 33.013 33.013 31.917 1.096 RESID 58 (V): H 9.479 9.479 8.664 0.815 RESID 59 (N): N 112.455 112.455 112.867 -0.412 RESID 59 (N): HA 5.159 5.159 4.839 0.320 RESID 59 (N): C 174.482 174.482 175.222 -0.740 RESID 59 (N): CA 51.942 51.942 51.846 0.096 RESID 59 (N): CB 42.192 42.192 40.285 1.907 RESID 59 (N): H 7.218 7.218 7.479 -0.261 RESID 60 (E): N 124.337 124.337 121.199 3.138 RESID 60 (E): HA 4.319 4.319 4.275 0.044 RESID 60 (E): C 178.201 178.201 178.083 0.118 RESID 60 (E): CA 58.740 58.740 59.481 -0.741 RESID 60 (E): CB 30.357 30.357 29.948 0.409 RESID 60 (E): H 8.808 8.808 8.971 -0.163 RESID 61 (R): N 118.265 118.265 119.863 -1.598 RESID 61 (R): HA 3.997 3.997 4.041 -0.044 RESID 61 (R): C 179.340 179.340 178.630 0.710 RESID 61 (R): CA 59.479 59.479 58.582 0.897 RESID 61 (R): CB 29.354 29.354 29.357 -0.003 RESID 61 (R): H 8.630 8.630 7.810 0.820 RESID 62 (N): N 118.081 118.081 117.967 0.114 RESID 62 (N): HA 4.280 4.280 4.270 0.010 RESID 62 (N): C 174.851 174.851 176.722 -1.871 RESID 62 (N): CA 56.452 56.452 56.242 0.210 RESID 62 (N): CB 39.018 39.018 38.319 0.699 RESID 62 (N): H 7.785 7.785 8.964 -1.179 RESID 63 (A): N 119.543 119.543 123.383 -3.840 RESID 63 (A): HA 3.756 3.756 4.457 -0.701 RESID 63 (A): C 178.861 178.861 179.625 -0.764 RESID 63 (A): CA 54.961 54.961 55.186 -0.225 RESID 63 (A): CB 18.540 18.540 18.804 -0.264 RESID 63 (A): H 6.779 6.779 7.409 -0.630 RESID 64 (R): N 114.965 114.965 118.812 -3.847 RESID 64 (R): HA 3.842 3.842 4.081 -0.239 RESID 64 (R): C 179.775 179.775 178.633 1.142 RESID 64 (R): CA 60.190 60.190 58.482 1.708 RESID 64 (R): CB 29.313 29.313 29.646 -0.334 RESID 64 (R): H 8.755 8.755 8.162 0.593 RESID 65 (A): N 123.704 123.704 121.696 2.008 RESID 65 (A): HA 4.130 4.130 4.088 0.042 RESID 65 (A): C 179.560 179.560 178.468 1.092 RESID 65 (A): CA 54.979 54.979 54.844 0.135 RESID 65 (A): CB 17.892 17.892 18.223 -0.331 RESID 65 (A): H 7.823 7.823 7.481 0.342 RESID 66 (A): N 123.797 123.797 118.808 4.989 RESID 66 (A): HA 2.076 2.076 3.615 -1.539 RESID 66 (A): C 179.259 179.259 179.286 -0.027 RESID 66 (A): CA 54.288 54.288 53.969 0.319 RESID 66 (A): CB 19.275 19.275 19.265 0.011 RESID 66 (A): H 7.545 7.545 7.467 0.078 RESID 67 (V): N 116.549 116.549 118.142 -1.593 RESID 67 (V): HA 3.354 3.354 3.810 -0.456 RESID 67 (V): C 177.744 177.744 176.509 1.235 RESID 67 (V): CA 66.533 66.533 66.128 0.405 RESID 67 (V): CB 31.969 31.969 31.680 0.289 RESID 67 (V): H 7.619 7.619 8.465 -0.846 RESID 68 (A): N 118.193 118.193 119.693 -1.500 RESID 68 (A): HA 4.127 4.127 4.417 -0.290 RESID 68 (A): C 180.748 180.748 177.917 2.831 RESID 68 (A): CA 54.361 54.361 52.832 1.529 RESID 68 (A): CB 18.128 18.128 19.300 -1.172 RESID 68 (A): H 7.550 7.550 7.483 0.067 RESID 69 (G): N 103.773 103.773 106.192 -2.419 RESID 69 (G): C 175.626 175.626 175.313 0.313 RESID 69 (G): CA 46.126 46.126 45.407 0.719 RESID 69 (G): H 8.140 8.140 7.439 0.702 RESID 70 (E): N 114.547 114.547 118.071 -3.524 RESID 70 (E): HA 4.636 4.636 4.452 0.184 RESID 70 (E): C 176.391 176.391 175.111 1.280 RESID 70 (E): CA 55.159 55.159 55.603 -0.445 RESID 70 (E): CB 31.265 31.265 31.371 -0.106 RESID 70 (E): H 7.654 7.654 8.035 -0.381 RESID 71 (D): N 118.202 118.202 120.496 -2.294 RESID 71 (D): HA 4.287 4.287 4.322 -0.035 RESID 71 (D): C 178.698 178.698 177.773 0.925 RESID 71 (D): CA 57.531 57.531 56.119 1.412 RESID 71 (D): CB 41.371 41.371 40.964 0.407 RESID 71 (D): H 8.020 8.020 7.566 0.454 RESID 72 (G): N 114.301 114.301 114.616 -0.315 RESID 72 (G): C 173.791 173.791 173.625 0.166 RESID 72 (G): CA 45.759 45.759 45.188 0.571 RESID 72 (G): H 8.305 8.305 8.457 -0.152 RESID 73 (R): N 121.994 121.994 118.464 3.530 RESID 73 (R): HA 4.195 4.195 4.553 -0.358 RESID 73 (R): C 175.187 175.187 174.897 0.290 RESID 73 (R): CA 56.502 56.502 54.762 1.740 RESID 73 (R): CB 31.252 31.252 31.837 -0.585 RESID 73 (R): H 7.980 7.980 7.752 0.228 RESID 74 (M): N 125.081 125.081 122.043 3.038 RESID 74 (M): HA 4.823 4.823 5.111 -0.288 RESID 74 (M): C 175.726 175.726 175.138 0.588 RESID 74 (M): CA 55.029 55.029 55.217 -0.188 RESID 74 (M): CB 33.092 33.092 34.559 -1.467 RESID 74 (M): H 8.712 8.712 8.423 0.289 RESID 75 (I): N 127.490 127.490 125.557 1.933 RESID 75 (I): HA 4.382 4.382 4.484 -0.102 RESID 75 (I): C 175.276 175.276 175.501 -0.225 RESID 75 (I): CA 59.804 59.804 60.869 -1.065 RESID 75 (I): CB 40.396 40.396 41.177 -0.781 RESID 75 (I): H 8.589 8.589 8.954 -0.365 RESID 76 (A): N 132.147 132.147 127.570 4.577 RESID 76 (A): HA 4.038 4.038 4.038 -0.000 RESID 76 (A): C 177.205 177.205 177.765 -0.560 RESID 76 (A): CA 52.934 52.934 54.095 -1.161 RESID 76 (A): CB 17.148 17.148 17.015 0.133 RESID 76 (A): H 9.547 9.547 8.967 0.580 RESID 77 (G): N 101.695 101.695 101.896 -0.201 RESID 77 (G): C 174.205 174.205 174.150 0.055 RESID 77 (G): CA 45.763 45.763 44.954 0.809 RESID 77 (G): H 8.445 8.445 8.332 0.112 RESID 78 (Q): N 119.020 119.020 118.970 0.050 RESID 78 (Q): HA 4.729 4.729 4.714 0.015 RESID 78 (Q): C 174.046 174.046 174.445 -0.399 RESID 78 (Q): CA 54.195 54.195 54.151 0.044 RESID 78 (Q): CB 31.889 31.889 32.670 -0.781 RESID 78 (Q): H 7.720 7.720 7.909 -0.189 RESID 79 (V): N 123.374 123.374 121.927 1.447 RESID 79 (V): HA 4.012 4.012 4.993 -0.981 RESID 79 (V): C 176.347 176.347 175.672 0.675 RESID 79 (V): CA 62.655 62.655 61.220 1.435 RESID 79 (V): CB 32.084 32.084 32.766 -0.682 RESID 79 (V): H 8.532 8.532 8.382 0.150 RESID 80 (L): N 128.569 128.569 122.246 6.323 RESID 80 (L): HA 4.287 4.287 4.946 -0.659 RESID 80 (L): C 176.521 176.521 175.252 1.269 RESID 80 (L): CA 56.063 56.063 52.020 4.043 RESID 80 (L): CB 42.821 42.821 42.968 -0.147 RESID 80 (L): H 9.014 9.014 8.153 0.861 RESID 81 (D): N 124.359 124.359 122.606 1.753 RESID 81 (D): HA 5.225 5.225 5.153 0.072 RESID 81 (D): C 174.659 174.659 175.362 -0.703 RESID 81 (D): CA 52.955 52.955 53.055 -0.100 RESID 81 (D): CB 42.672 42.672 41.758 0.914 RESID 81 (D): H 7.850 7.850 8.316 -0.466 RESID 82 (I): N 123.155 123.155 126.419 -3.264 RESID 82 (I): HA 5.402 5.402 4.966 0.436 RESID 82 (I): C 174.520 174.520 175.318 -0.798 RESID 82 (I): CA 59.232 59.232 60.150 -0.918 RESID 82 (I): CB 40.963 40.963 39.681 1.282 RESID 82 (I): H 9.086 9.086 8.574 0.512 RESID 83 (N): N 116.417 116.417 122.654 -6.237 RESID 83 (N): HA 4.847 4.847 5.003 -0.156 RESID 83 (N): C 174.565 174.565 173.708 0.857 RESID 83 (N): CA 53.048 53.048 52.186 0.862 RESID 83 (N): CB 43.110 43.110 42.419 0.692 RESID 83 (N): H 8.495 8.495 8.623 -0.128 RESID 84 (L): N 123.786 123.786 121.432 2.354 RESID 84 (L): HA 4.722 4.722 4.456 0.266 RESID 84 (L): C 180.968 180.968 178.487 2.481 RESID 84 (L): CA 56.300 56.300 56.402 -0.102 RESID 84 (L): CB 41.316 41.316 43.521 -2.205 RESID 84 (L): H 9.427 9.427 8.823 0.604 RESID 85 (A): N 127.571 127.571 125.805 1.766 RESID 85 (A): HA 4.048 4.048 4.408 -0.360 RESID 85 (A): C 177.931 177.931 176.654 1.277 RESID 85 (A): CA 56.296 56.296 54.056 2.240 RESID 85 (A): CB 17.953 17.953 19.046 -1.093 RESID 85 (A): H 9.295 9.295 8.524 0.771 RESID 86 (A): N 115.985 115.985 118.093 -2.108 RESID 86 (A): HA 4.411 4.411 4.415 -0.005 RESID 86 (A): C 176.152 176.152 176.666 -0.514 RESID 86 (A): CA 51.772 51.772 51.994 -0.222 RESID 86 (A): CB 19.325 19.325 19.271 0.054 RESID 86 (A): H 8.657 8.657 8.147 0.510 RESID 87 (E): N 118.975 118.975 119.573 -0.598 RESID 87 (E): HA 4.735 4.735 4.595 0.140 RESID 87 (E): C 171.676 171.676 173.767 -2.091 RESID 87 (E): CA 53.148 53.148 53.350 -0.202 RESID 87 (E): CB 29.916 29.916 30.088 -0.172 RESID 87 (E): H 7.913 7.913 7.848 0.065 RESID 88 (P): HA 4.347 4.347 4.521 -0.174 RESID 88 (P): C 177.303 177.303 176.487 0.816 RESID 88 (P): CA 62.878 62.878 63.176 -0.298 RESID 88 (P): CB 31.902 31.902 32.425 -0.523 RESID 89 (K): N 121.335 121.335 122.433 -1.098 RESID 89 (K): HA 4.240 4.240 4.397 -0.157 RESID 89 (K): C 177.689 177.689 175.803 1.886 RESID 89 (K): CA 56.751 56.751 56.116 0.635 RESID 89 (K): CB 33.436 33.436 32.996 0.440 RESID 89 (K): H 8.020 8.020 8.670 -0.650 RESID 90 (V): N 120.786 120.786 118.458 2.328 RESID 90 (V): HA 3.922 3.922 4.184 -0.262 RESID 90 (V): C 176.169 176.169 176.077 0.092 RESID 90 (V): CA 63.298 63.298 61.248 2.050 RESID 90 (V): CB 32.267 32.267 33.318 -1.051 RESID 90 (V): H 8.232 8.232 7.652 0.580 RESID 91 (N): N 119.214 119.214 121.977 -2.763 RESID 91 (N): HA 4.659 4.659 4.746 -0.087 RESID 91 (N): C 175.172 175.172 174.982 0.190 RESID 91 (N): CA 53.028 53.028 53.369 -0.341 RESID 91 (N): CB 38.169 38.169 38.487 -0.318 RESID 91 (N): H 8.453 8.453 8.681 -0.228 RESID 92 (R): N 120.709 120.709 115.002 5.707 RESID 92 (R): HA 4.254 4.254 4.087 0.167 RESID 92 (R): C 176.991 176.991 175.946 1.045 RESID 92 (R): CA 56.500 56.500 56.555 -0.055 RESID 92 (R): CB 30.607 30.607 28.227 2.380 RESID 92 (R): H 7.925 7.925 8.346 -0.421 RESID 93 (G): N 110.299 110.299 104.990 5.309 RESID 93 (G): C 174.245 174.245 174.983 -0.738 RESID 93 (G): CA 45.416 45.416 44.492 0.924 RESID 93 (G): H 8.593 8.593 8.240 0.353 RESID 94 (K): N 120.781 120.781 115.224 5.557 RESID 94 (K): HA 4.294 4.294 3.974 0.320 RESID 94 (K): C 176.524 176.524 175.253 1.271 RESID 94 (K): CA 56.107 56.107 57.717 -1.610 RESID 94 (K): CB 33.140 33.140 31.003 2.137 RESID 94 (K): H 8.126 8.126 8.401 -0.275 RESID 95 (A): N 125.012 125.012 118.192 6.820 RESID 95 (A): HA 4.299 4.299 4.570 -0.271 RESID 95 (A): C 178.324 178.324 177.562 0.762 RESID 95 (A): CA 52.801 52.801 52.070 0.731 RESID 95 (A): CB 19.178 19.178 20.467 -1.289 RESID 95 (A): H 8.435 8.435 7.861 0.574 RESID 96 (G): N 108.312 108.312 105.896 2.416 RESID 96 (G): C 174.095 174.095 174.467 -0.372 RESID 96 (G): CA 45.282 45.282 46.316 -1.034 RESID 96 (G): H 8.414 8.414 8.723 -0.309 RESID 97 (V): N 119.818 119.818 117.467 2.351 RESID 97 (V): HA 4.072 4.072 4.151 -0.079 RESID 97 (V): C 176.155 176.155 175.989 0.166 RESID 97 (V): CA 62.344 62.344 63.201 -0.857 RESID 97 (V): CB 32.757 32.757 32.737 0.020 RESID 97 (V): H 7.919 7.919 7.933 -0.014 RESID 98 (K): N 125.912 125.912 119.238 6.674 RESID 98 (K): HA 4.333 4.333 4.681 -0.348 RESID 98 (K): C 176.426 176.426 175.908 0.518 RESID 98 (K): CA 56.169 56.169 54.491 1.678 RESID 98 (K): CB 33.048 33.048 34.781 -1.733 RESID 98 (K): H 8.466 8.466 7.892 0.574 RESID 99 (R): N 123.544 123.544 120.453 3.091 RESID 99 (R): HA 4.369 4.369 4.368 0.001 RESID 99 (R): C 176.230 176.230 177.989 -1.759 RESID 99 (R): CA 55.994 55.994 55.959 0.035 RESID 99 (R): CB 31.164 31.164 30.554 0.610 RESID 99 (R): H 8.468 8.468 8.623 -0.155 RESID 100 (S): N 117.781 117.781 117.262 0.519 RESID 100 (S): HA 4.452 4.452 4.413 0.039 RESID 100 (S): C 174.555 174.555 174.125 0.430 RESID 100 (S): CA 58.036 58.036 58.514 -0.478 RESID 100 (S): CB 64.139 64.139 62.260 1.879 RESID 100 (S): H 8.507 8.507 8.868 -0.361 RESID 101 (A): N 126.090 126.090 119.584 6.506 RESID 101 (A): HA 4.270 4.270 4.041 0.229 RESID 101 (A): C 178.046 178.046 176.980 1.066 RESID 101 (A): CA 53.270 53.270 53.824 -0.554 RESID 101 (A): CB 19.032 19.032 17.758 1.274 RESID 101 (A): H 8.529 8.529 7.600 0.929 RESID 102 (A): N 121.750 121.750 118.591 3.159 RESID 102 (A): HA 4.227 4.227 4.562 -0.335 RESID 102 (A): C 178.253 178.253 177.623 0.630 RESID 102 (A): CA 52.995 52.995 52.778 0.217 RESID 102 (A): CB 19.078 19.078 19.652 -0.574 RESID 102 (A): H 8.219 8.219 8.010 0.209 RESID 103 (E): N 118.819 118.819 118.533 0.286 RESID 103 (E): HA 4.202 4.202 4.357 -0.155 RESID 103 (E): C 176.515 176.515 175.548 0.967 RESID 103 (E): CA 56.669 56.669 55.641 1.028 RESID 103 (E): CB 30.162 30.162 29.939 0.223 RESID 103 (E): H 8.100 8.100 8.330 -0.230 RESID 104 (M): N 120.178 120.178 119.251 0.927 RESID 104 (M): HA 4.332 4.332 4.210 0.122 RESID 104 (M): C 175.861 175.861 177.128 -1.267 RESID 104 (M): CA 55.869 55.869 55.491 0.378 RESID 104 (M): CB 32.993 32.993 33.377 -0.384 RESID 104 (M): H 8.086 8.086 7.509 0.577 RESID 105 (Y): N 120.369 120.369 118.766 1.603 RESID 105 (Y): HA 4.652 4.652 4.377 0.275 RESID 105 (Y): C 175.318 175.318 176.854 -1.536 RESID 105 (Y): CA 57.585 57.585 58.810 -1.225 RESID 105 (Y): CB 38.891 38.891 38.071 0.820 RESID 105 (Y): H 8.137 8.137 8.404 -0.267 N HA C CA CB H RESID 4 (N): 0.755 0.113 2.535 1.162 0.893 0.214 RESID 5 (V): 4.206 -0.549 2.216 4.084 -3.303 0.927 RESID 6 (T): 4.755 0.148 0.686 -1.247 -0.003 0.943 RESID 7 (N): 2.655 -0.054 1.834 -1.144 -0.318 -0.157 RESID 8 (K): 0.959 -0.160 3.480 2.359 -0.818 0.392 RESID 9 (T): 0.479 0.098 1.084 0.002 -0.600 0.410 RESID 10 (D): -3.217 -0.080 -2.120 -1.397 -2.162 0.047 RESID 11 (P): ----- -0.249 2.008 1.571 0.152 ----- RESID 12 (R): 2.648 -0.739 4.491 3.317 -0.803 -0.071 RESID 13 (S): 4.427 -0.808 -0.017 2.747 -2.692 0.335 RESID 14 (M): 1.911 -0.199 2.927 0.426 -1.461 0.324 RESID 15 (N): 3.619 -0.138 -2.958 0.900 0.014 -0.422 RESID 16 (S): -7.374 -0.208 -1.846 -0.942 -0.476 -0.956 RESID 17 (R): 2.732 0.522 -0.906 -0.510 -1.085 -0.282 RESID 18 (V): 2.973 0.103 0.499 -0.548 -0.393 0.733 RESID 19 (F): -3.196 0.168 -1.423 1.972 -0.597 -0.110 RESID 20 (I): -1.312 -0.284 -1.405 -0.681 0.799 -0.420 RESID 21 (G): 2.359 ----- -0.602 0.731 ----- 0.325 RESID 22 (N): 0.765 0.142 -0.441 -0.685 0.322 -1.192 RESID 23 (L): 0.398 -0.389 -0.507 -2.083 0.945 -0.254 RESID 24 (N): -0.100 0.515 0.063 -3.842 -2.929 0.089 RESID 25 (T): 9.334 0.410 0.611 -0.687 0.304 0.153 RESID 26 (L): 2.623 -0.293 0.962 0.380 -1.412 -0.383 RESID 27 (V): -0.010 -0.209 -0.329 -0.074 1.688 -1.861 RESID 28 (V): 1.179 -0.307 -0.060 1.018 -1.103 0.870 RESID 29 (K): 5.827 0.080 2.169 -1.042 0.778 1.193 RESID 30 (K): 2.153 -0.385 -0.493 2.833 0.971 0.246 RESID 31 (S): -0.894 -0.476 3.037 1.416 -1.268 0.361 RESID 32 (D): -0.144 -0.220 -0.503 1.030 0.264 -0.631 RESID 33 (V): -0.316 -0.401 1.754 0.906 -0.558 -0.301 RESID 34 (E): 2.167 -0.425 2.119 2.897 0.133 0.852 RESID 35 (A): 0.476 -0.462 2.392 2.898 -2.416 0.097 RESID 36 (I): -0.723 -0.491 2.212 1.817 0.374 0.134 RESID 37 (F): -3.470 -0.445 2.095 3.904 -3.296 0.785 RESID 38 (S): 6.365 0.123 -0.161 1.912 -0.053 0.087 RESID 39 (K): 2.224 -0.290 0.436 0.862 -0.181 -0.975 RESID 40 (Y): -4.880 -0.310 0.474 1.316 -1.936 -0.698 RESID 41 (G): 1.131 ----- -1.551 -0.798 ----- 0.004 RESID 42 (K): -3.482 -0.412 0.280 2.568 0.270 -0.262 RESID 43 (I): 0.099 -0.349 1.002 -0.439 0.137 0.165 RESID 44 (V): 2.081 -0.191 1.486 1.281 -0.682 -0.239 RESID 45 (G): 1.280 ----- -0.621 -0.684 ----- -0.047 RESID 46 (C): 3.461 -0.139 -0.347 0.364 -1.982 0.284 RESID 47 (S): 2.540 -0.089 -0.491 -0.828 -0.593 -0.302 RESID 48 (V): 1.065 0.039 -0.250 1.184 -0.709 0.332 RESID 49 (H): 6.778 -0.221 0.408 0.661 -1.264 -0.008 RESID 50 (K): 1.423 0.435 -1.862 -0.077 -1.753 -0.392 RESID 51 (G): 2.137 ----- 1.312 -1.024 ----- 0.626 RESID 52 (F): -1.942 -0.305 -1.360 0.874 -0.344 -0.062 RESID 53 (A): 0.569 -0.015 -1.475 -0.767 2.381 0.330 RESID 54 (F): -3.954 -0.181 1.308 -0.198 -0.248 -0.218 RESID 55 (V): -1.610 -0.214 -1.048 0.840 -1.096 -0.262 RESID 56 (Q): 4.897 -0.190 -0.371 0.248 1.304 0.378 RESID 57 (Y): 2.180 0.018 -0.972 1.524 -0.279 0.042 RESID 58 (V): -1.323 0.196 0.725 -0.015 1.096 0.815 RESID 59 (N): -0.412 0.320 -0.740 0.096 1.907 -0.261 RESID 60 (E): 3.138 0.044 0.118 -0.741 0.409 -0.163 RESID 61 (R): -1.598 -0.044 0.710 0.897 -0.003 0.820 RESID 62 (N): 0.114 0.010 -1.871 0.210 0.699 -1.179 RESID 63 (A): -3.840 -0.701 -0.764 -0.225 -0.264 -0.630 RESID 64 (R): -3.847 -0.239 1.142 1.708 -0.334 0.593 RESID 65 (A): 2.008 0.042 1.092 0.135 -0.331 0.342 RESID 66 (A): 4.989 -1.539 -0.027 0.319 0.011 0.078 RESID 67 (V): -1.593 -0.456 1.235 0.405 0.289 -0.846 RESID 68 (A): -1.500 -0.290 2.831 1.529 -1.172 0.067 RESID 69 (G): -2.419 ----- 0.313 0.719 ----- 0.702 RESID 70 (E): -3.524 0.184 1.280 -0.445 -0.106 -0.381 RESID 71 (D): -2.294 -0.035 0.925 1.412 0.407 0.454 RESID 72 (G): -0.315 ----- 0.166 0.571 ----- -0.152 RESID 73 (R): 3.530 -0.358 0.290 1.740 -0.585 0.228 RESID 74 (M): 3.038 -0.288 0.588 -0.188 -1.467 0.289 RESID 75 (I): 1.933 -0.102 -0.225 -1.065 -0.781 -0.365 RESID 76 (A): 4.577 -0.000 -0.560 -1.161 0.133 0.580 RESID 77 (G): -0.201 ----- 0.055 0.809 ----- 0.112 RESID 78 (Q): 0.050 0.015 -0.399 0.044 -0.781 -0.189 RESID 79 (V): 1.447 -0.981 0.675 1.435 -0.682 0.150 RESID 80 (L): 6.323 -0.659 1.269 4.043 -0.147 0.861 RESID 81 (D): 1.753 0.072 -0.703 -0.100 0.914 -0.466 RESID 82 (I): -3.264 0.436 -0.798 -0.918 1.282 0.512 RESID 83 (N): -6.237 -0.156 0.857 0.862 0.692 -0.128 RESID 84 (L): 2.354 0.266 2.481 -0.102 -2.205 0.604 RESID 85 (A): 1.766 -0.360 1.277 2.240 -1.093 0.771 RESID 86 (A): -2.108 -0.005 -0.514 -0.222 0.054 0.510 RESID 87 (E): -0.598 0.140 -2.091 -0.202 -0.172 0.065 RESID 88 (P): ----- -0.174 0.816 -0.298 -0.523 ----- RESID 89 (K): -1.098 -0.157 1.886 0.635 0.440 -0.650 RESID 90 (V): 2.328 -0.262 0.092 2.050 -1.051 0.580 RESID 91 (N): -2.763 -0.087 0.190 -0.341 -0.318 -0.228 RESID 92 (R): 5.707 0.167 1.045 -0.055 2.380 -0.421 RESID 93 (G): 5.309 ----- -0.738 0.924 ----- 0.353 RESID 94 (K): 5.557 0.320 1.271 -1.610 2.137 -0.275 RESID 95 (A): 6.820 -0.271 0.762 0.731 -1.289 0.574 RESID 96 (G): 2.416 ----- -0.372 -1.034 ----- -0.309 RESID 97 (V): 2.351 -0.079 0.166 -0.857 0.020 -0.014 RESID 98 (K): 6.674 -0.348 0.518 1.678 -1.733 0.574 RESID 99 (R): 3.091 0.001 -1.759 0.035 0.610 -0.155 RESID 100 (S): 0.519 0.039 0.430 -0.478 1.879 -0.361 RESID 101 (A): 6.506 0.229 1.066 -0.554 1.274 0.929 RESID 102 (A): 3.159 -0.335 0.630 0.217 -0.574 0.209 RESID 103 (E): 0.286 -0.155 0.967 1.028 0.223 -0.230 RESID 104 (M): 0.927 0.122 -1.267 0.378 -0.384 0.577 RESID 105 (Y): 1.603 0.275 -1.536 -1.225 0.820 -0.267 DATA CS_STAT_INFO N RMS: 3.295 ppm Count: 100 Average Difference: -1.123 +/- 3.113 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 112 Average Difference: 0.075 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 1.392 ppm Count: 103 Average Difference: -0.331 +/- 1.359 ppm DATA CS_STAT_INFO CA RMS: 1.422 ppm Count: 103 Average Difference: -0.463 +/- 1.351 ppm DATA CS_STAT_INFO CB RMS: 1.189 ppm Count: 94 Average Difference: 0.266 +/- 1.165 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 100 Average Difference: -0.059 +/- 0.532 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.564 4.564 4.419 0.145 RESID 3 (S): C 173.407 173.407 174.602 -1.195 RESID 3 (S): CA 58.309 58.309 58.381 -0.072 RESID 3 (S): CB 63.980 63.980 63.550 0.430 RESID 4 (N): N 120.204 120.204 117.169 3.035 RESID 4 (N): HA 5.217 5.217 4.563 0.654 RESID 4 (N): C 176.242 176.242 173.736 2.506 RESID 4 (N): CA 53.035 53.035 54.153 -1.117 RESID 4 (N): CB 38.715 38.715 37.718 0.998 RESID 4 (N): H 8.783 8.783 8.246 0.537 RESID 5 (V): N 122.598 122.598 117.119 5.479 RESID 5 (V): HA 3.770 3.770 4.289 -0.519 RESID 5 (V): C 177.222 177.222 174.336 2.886 RESID 5 (V): CA 65.806 65.806 60.738 5.068 RESID 5 (V): CB 30.855 30.855 35.215 -4.360 RESID 5 (V): H 8.326 8.326 7.414 0.912 RESID 6 (T): N 118.450 118.450 117.693 0.757 RESID 6 (T): HA 4.682 4.682 4.653 0.029 RESID 6 (T): C 174.349 174.349 173.157 1.192 RESID 6 (T): CA 60.542 60.542 61.684 -1.143 RESID 6 (T): CB 69.771 69.771 69.231 0.540 RESID 6 (T): H 9.391 9.391 8.238 1.153 RESID 7 (N): N 120.847 120.847 117.441 3.406 RESID 7 (N): HA 4.555 4.555 4.506 0.049 RESID 7 (N): C 176.863 176.863 175.916 0.947 RESID 7 (N): CA 51.909 51.909 52.602 -0.693 RESID 7 (N): CB 38.059 38.059 37.776 0.283 RESID 7 (N): H 7.970 7.970 7.907 0.063 RESID 8 (K): N 121.736 121.736 121.478 0.258 RESID 8 (K): HA 4.254 4.254 4.252 0.002 RESID 8 (K): C 180.141 180.141 176.625 3.516 RESID 8 (K): CA 58.221 58.221 56.780 1.441 RESID 8 (K): CB 32.290 32.290 32.941 -0.652 RESID 8 (K): H 8.577 8.577 8.156 0.421 RESID 9 (T): N 110.800 110.800 108.768 2.032 RESID 9 (T): HA 4.467 4.467 4.421 0.046 RESID 9 (T): C 174.484 174.484 173.520 0.964 RESID 9 (T): CA 61.242 61.242 61.307 -0.065 RESID 9 (T): CB 69.009 69.009 69.531 -0.522 RESID 9 (T): H 8.695 8.695 8.337 0.358 RESID 10 (D): N 120.937 120.937 123.630 -2.693 RESID 10 (D): HA 4.823 4.823 4.833 -0.010 RESID 10 (D): C 173.945 173.945 176.529 -2.584 RESID 10 (D): CA 52.486 52.486 53.735 -1.249 RESID 10 (D): CB 39.550 39.550 41.765 -2.215 RESID 10 (D): H 7.908 7.908 7.838 0.070 RESID 11 (P): HA 4.150 4.150 4.399 -0.249 RESID 11 (P): C 178.420 178.420 176.512 1.908 RESID 11 (P): CA 66.213 66.213 64.794 1.419 RESID 11 (P): CB 32.155 32.155 32.021 0.134 RESID 12 (R): N 116.349 116.349 115.672 0.677 RESID 12 (R): HA 4.095 4.095 4.731 -0.636 RESID 12 (R): C 180.445 180.445 177.637 2.808 RESID 12 (R): CA 59.571 59.571 57.273 2.298 RESID 12 (R): CB 29.235 29.235 30.163 -0.928 RESID 12 (R): H 7.944 7.944 8.047 -0.103 RESID 13 (S): N 119.401 119.401 116.749 2.652 RESID 13 (S): HA 4.053 4.053 4.416 -0.363 RESID 13 (S): C 175.325 175.325 175.263 0.062 RESID 13 (S): CA 61.500 61.500 61.444 0.056 RESID 13 (S): CB 61.798 61.798 63.030 -1.232 RESID 13 (S): H 8.152 8.152 8.176 -0.024 RESID 14 (M): N 120.254 120.254 115.858 4.396 RESID 14 (M): HA 4.090 4.090 4.301 -0.211 RESID 14 (M): C 178.575 178.575 176.001 2.574 RESID 14 (M): CA 58.317 58.317 57.429 0.888 RESID 14 (M): CB 31.466 31.466 32.749 -1.283 RESID 14 (M): H 8.241 8.241 7.744 0.497 RESID 15 (N): N 115.299 115.299 112.324 2.975 RESID 15 (N): HA 4.626 4.626 4.927 -0.301 RESID 15 (N): C 172.554 172.554 175.208 -2.654 RESID 15 (N): CA 54.060 54.060 52.770 1.290 RESID 15 (N): CB 38.796 38.796 39.667 -0.871 RESID 15 (N): H 7.962 7.962 7.671 0.291 RESID 16 (S): N 106.079 106.079 114.694 -8.615 RESID 16 (S): HA 4.500 4.500 4.882 -0.382 RESID 16 (S): C 172.120 172.120 173.495 -1.375 RESID 16 (S): CA 56.814 56.814 58.545 -1.732 RESID 16 (S): CB 63.439 63.439 64.053 -0.614 RESID 16 (S): H 7.249 7.249 7.510 -0.261 RESID 17 (R): N 123.335 123.335 119.649 3.686 RESID 17 (R): HA 5.585 5.585 5.158 0.427 RESID 17 (R): C 174.490 174.490 174.346 0.144 RESID 17 (R): CA 54.364 54.364 54.435 -0.071 RESID 17 (R): CB 32.858 32.858 33.772 -0.914 RESID 17 (R): H 7.400 7.400 7.382 0.018 RESID 18 (V): N 122.241 122.241 118.283 3.958 RESID 18 (V): HA 4.717 4.717 4.592 0.125 RESID 18 (V): C 174.862 174.862 174.270 0.592 RESID 18 (V): CA 60.723 60.723 60.844 -0.121 RESID 18 (V): CB 34.281 34.281 34.478 -0.197 RESID 18 (V): H 9.264 9.264 8.838 0.426 RESID 19 (F): N 125.933 125.933 128.850 -2.917 RESID 19 (F): HA 4.466 4.466 4.009 0.457 RESID 19 (F): C 171.966 171.966 173.425 -1.459 RESID 19 (F): CA 57.123 57.123 55.157 1.966 RESID 19 (F): CB 40.945 40.945 41.520 -0.575 RESID 19 (F): H 9.162 9.162 9.123 0.039 RESID 20 (I): N 126.425 126.425 126.716 -0.291 RESID 20 (I): HA 3.869 3.869 4.081 -0.212 RESID 20 (I): C 173.048 173.048 174.144 -1.096 RESID 20 (I): CA 59.330 59.330 60.053 -0.723 RESID 20 (I): CB 39.035 39.035 38.854 0.181 RESID 20 (I): H 7.723 7.723 8.016 -0.293 RESID 21 (G): N 113.255 113.255 111.015 2.240 RESID 21 (G): C 173.768 173.768 174.325 -0.557 RESID 21 (G): CA 43.930 43.930 43.056 0.874 RESID 21 (G): H 8.498 8.498 8.206 0.292 RESID 22 (N): N 116.172 116.172 115.513 0.659 RESID 22 (N): HA 4.429 4.429 4.288 0.141 RESID 22 (N): C 174.204 174.204 174.613 -0.409 RESID 22 (N): CA 53.518 53.518 54.230 -0.712 RESID 22 (N): CB 38.775 38.775 38.439 0.336 RESID 22 (N): H 7.227 7.227 8.459 -1.232 RESID 23 (L): N 119.429 119.429 118.844 0.585 RESID 23 (L): HA 3.943 3.943 4.271 -0.328 RESID 23 (L): C 176.550 176.550 175.464 1.086 RESID 23 (L): CA 52.577 52.577 54.785 -2.208 RESID 23 (L): CB 44.368 44.368 43.300 1.068 RESID 23 (L): H 7.110 7.110 7.410 -0.300 RESID 24 (N): N 122.292 122.292 120.465 1.827 RESID 24 (N): HA 5.072 5.072 4.632 0.440 RESID 24 (N): C 175.830 175.830 175.492 0.338 RESID 24 (N): CA 51.501 51.501 53.583 -2.082 RESID 24 (N): CB 35.591 35.591 39.143 -3.552 RESID 24 (N): H 8.975 8.975 8.895 0.080 RESID 25 (T): N 118.371 118.371 117.912 0.459 RESID 25 (T): HA 4.411 4.411 4.381 0.030 RESID 25 (T): C 175.285 175.285 174.983 0.302 RESID 25 (T): CA 63.453 63.453 61.812 1.641 RESID 25 (T): CB 67.150 67.150 68.925 -1.775 RESID 25 (T): H 8.466 8.466 8.409 0.057 RESID 26 (L): N 121.017 121.017 119.499 1.518 RESID 26 (L): HA 4.207 4.207 4.492 -0.285 RESID 26 (L): C 178.243 178.243 177.175 1.068 RESID 26 (L): CA 56.739 56.739 55.848 0.891 RESID 26 (L): CB 41.132 41.132 42.044 -0.912 RESID 26 (L): H 7.583 7.583 7.804 -0.221 RESID 27 (V): N 115.968 115.968 114.773 1.195 RESID 27 (V): HA 4.025 4.025 4.200 -0.175 RESID 27 (V): C 175.199 175.199 175.344 -0.145 RESID 27 (V): CA 63.209 63.209 62.638 0.571 RESID 27 (V): CB 35.182 35.182 34.306 0.875 RESID 27 (V): H 6.846 6.846 7.375 -0.529 RESID 28 (V): N 121.753 121.753 121.115 0.638 RESID 28 (V): HA 3.867 3.867 3.976 -0.109 RESID 28 (V): C 174.351 174.351 174.310 0.041 RESID 28 (V): CA 63.180 63.180 61.744 1.436 RESID 28 (V): CB 32.045 32.045 32.783 -0.738 RESID 28 (V): H 8.389 8.389 7.362 1.027 RESID 29 (K): N 124.108 124.108 121.659 2.449 RESID 29 (K): HA 4.628 4.628 4.548 0.080 RESID 29 (K): C 177.958 177.958 176.737 1.221 RESID 29 (K): CA 53.660 53.660 54.204 -0.544 RESID 29 (K): CB 34.456 34.456 34.139 0.317 RESID 29 (K): H 8.929 8.929 8.067 0.862 RESID 30 (K): N 123.352 123.352 121.880 1.472 RESID 30 (K): HA 3.663 3.663 3.919 -0.256 RESID 30 (K): C 177.638 177.638 178.012 -0.374 RESID 30 (K): CA 61.400 61.400 59.912 1.488 RESID 30 (K): CB 32.656 32.656 32.185 0.471 RESID 30 (K): H 8.994 8.994 8.714 0.280 RESID 31 (S): N 111.491 111.491 113.252 -1.761 RESID 31 (S): HA 4.175 4.175 4.374 -0.199 RESID 31 (S): C 177.616 177.616 175.140 2.476 RESID 31 (S): CA 61.402 61.402 60.669 0.733 RESID 31 (S): CB 61.541 61.541 62.656 -1.115 RESID 31 (S): H 8.686 8.686 8.328 0.358 RESID 32 (D): N 122.114 122.114 121.788 0.326 RESID 32 (D): HA 4.524 4.524 4.718 -0.194 RESID 32 (D): C 178.193 178.193 177.800 0.393 RESID 32 (D): CA 57.195 57.195 56.768 0.427 RESID 32 (D): CB 41.813 41.813 41.418 0.395 RESID 32 (D): H 7.147 7.147 7.810 -0.663 RESID 33 (V): N 120.064 120.064 119.602 0.462 RESID 33 (V): HA 3.468 3.468 3.832 -0.364 RESID 33 (V): C 178.623 178.623 177.344 1.279 RESID 33 (V): CA 67.337 67.337 66.492 0.845 RESID 33 (V): CB 31.296 31.296 31.903 -0.607 RESID 33 (V): H 7.939 7.939 7.859 0.081 RESID 34 (E): N 118.713 118.713 116.273 2.440 RESID 34 (E): HA 3.759 3.759 4.139 -0.380 RESID 34 (E): C 178.700 178.700 176.245 2.455 RESID 34 (E): CA 60.503 60.503 57.672 2.831 RESID 34 (E): CB 29.330 29.330 29.221 0.109 RESID 34 (E): H 8.641 8.641 7.996 0.645 RESID 35 (A): N 121.519 121.519 119.877 1.642 RESID 35 (A): HA 4.150 4.150 4.538 -0.388 RESID 35 (A): C 180.482 180.482 178.186 2.296 RESID 35 (A): CA 55.542 55.542 52.901 2.641 RESID 35 (A): CB 18.057 18.057 20.250 -2.192 RESID 35 (A): H 7.818 7.818 7.637 0.181 RESID 36 (I): N 117.410 117.410 117.469 -0.059 RESID 36 (I): HA 3.668 3.668 4.120 -0.452 RESID 36 (I): C 178.664 178.664 176.894 1.770 RESID 36 (I): CA 64.790 64.790 63.546 1.244 RESID 36 (I): CB 39.785 39.785 39.455 0.330 RESID 36 (I): H 7.778 7.778 7.813 -0.035 RESID 37 (F): N 113.502 113.502 118.459 -4.957 RESID 37 (F): HA 4.363 4.363 4.856 -0.493 RESID 37 (F): C 179.622 179.622 177.659 1.963 RESID 37 (F): CA 62.703 62.703 59.348 3.355 RESID 37 (F): CB 37.184 37.184 39.791 -2.607 RESID 37 (F): H 8.587 8.587 8.041 0.546 RESID 38 (S): N 122.010 122.010 115.298 6.712 RESID 38 (S): HA 4.819 4.819 4.707 0.112 RESID 38 (S): C 175.438 175.438 175.436 0.002 RESID 38 (S): CA 61.462 61.462 59.649 1.813 RESID 38 (S): CB 62.737 62.737 62.887 -0.150 RESID 38 (S): H 8.827 8.827 8.649 0.178 RESID 39 (K): N 119.345 119.345 117.561 1.784 RESID 39 (K): HA 3.967 3.967 4.216 -0.249 RESID 39 (K): C 177.063 177.063 176.443 0.620 RESID 39 (K): CA 58.259 58.259 57.487 0.772 RESID 39 (K): CB 31.562 31.562 31.844 -0.282 RESID 39 (K): H 7.057 7.057 8.069 -1.012 RESID 40 (Y): N 114.420 114.420 119.212 -4.792 RESID 40 (Y): HA 4.281 4.281 4.569 -0.288 RESID 40 (Y): C 174.841 174.841 174.371 0.470 RESID 40 (Y): CA 58.856 58.856 57.870 0.986 RESID 40 (Y): CB 38.361 38.361 40.370 -2.009 RESID 40 (Y): H 6.956 6.956 7.591 -0.635 RESID 41 (G): N 106.506 106.506 105.150 1.356 RESID 41 (G): C 170.572 170.572 172.071 -1.499 RESID 41 (G): CA 44.571 44.571 45.294 -0.723 RESID 41 (G): H 7.430 7.430 7.400 0.030 RESID 42 (K): N 117.771 117.771 121.152 -3.381 RESID 42 (K): HA 4.201 4.201 4.583 -0.382 RESID 42 (K): C 176.535 176.535 176.291 0.244 RESID 42 (K): CA 57.132 57.132 54.606 2.526 RESID 42 (K): CB 32.956 32.956 32.761 0.195 RESID 42 (K): H 8.037 8.037 8.252 -0.215 RESID 43 (I): N 127.134 127.134 127.251 -0.117 RESID 43 (I): HA 4.026 4.026 4.458 -0.432 RESID 43 (I): C 176.992 176.992 176.252 0.740 RESID 43 (I): CA 61.396 61.396 61.885 -0.489 RESID 43 (I): CB 38.867 38.867 38.703 0.164 RESID 43 (I): H 8.720 8.720 8.594 0.126 RESID 44 (V): N 121.988 121.988 120.620 1.368 RESID 44 (V): HA 4.368 4.368 4.583 -0.215 RESID 44 (V): C 176.854 176.854 174.932 1.922 RESID 44 (V): CA 61.885 61.885 60.743 1.142 RESID 44 (V): CB 32.472 32.472 32.819 -0.347 RESID 44 (V): H 8.707 8.707 9.080 -0.373 RESID 45 (G): N 109.497 109.497 107.653 1.844 RESID 45 (G): C 171.265 171.265 171.818 -0.553 RESID 45 (G): CA 45.017 45.017 45.795 -0.778 RESID 45 (G): H 7.541 7.541 7.491 0.050 RESID 46 (C): N 124.565 124.565 121.492 3.073 RESID 46 (C): HA 5.011 5.011 5.202 -0.191 RESID 46 (C): C 172.072 172.072 172.438 -0.366 RESID 46 (C): CA 57.984 57.984 57.136 0.848 RESID 46 (C): CB 28.329 28.329 30.273 -1.944 RESID 46 (C): H 8.983 8.983 8.662 0.321 RESID 47 (S): N 122.911 122.911 119.197 3.714 RESID 47 (S): HA 4.906 4.906 4.794 0.112 RESID 47 (S): C 171.848 171.848 172.018 -0.170 RESID 47 (S): CA 56.487 56.487 57.767 -1.280 RESID 47 (S): CB 65.679 65.679 66.130 -0.451 RESID 47 (S): H 8.568 8.568 9.092 -0.524 RESID 48 (V): N 121.488 121.488 121.859 -0.371 RESID 48 (V): HA 4.142 4.142 4.026 0.116 RESID 48 (V): C 173.990 173.990 173.571 0.419 RESID 48 (V): CA 62.247 62.247 60.453 1.794 RESID 48 (V): CB 33.867 33.867 35.037 -1.170 RESID 48 (V): H 8.588 8.588 8.106 0.482 RESID 49 (H): N 130.227 130.227 125.034 5.193 RESID 49 (H): HA 4.409 4.409 4.709 -0.300 RESID 49 (H): C 173.949 173.949 173.794 0.155 RESID 49 (H): CA 54.666 54.666 54.308 0.358 RESID 49 (H): CB 31.118 31.118 31.522 -0.404 RESID 49 (H): H 8.380 8.380 8.486 -0.106 RESID 50 (K): N 121.171 121.171 120.261 0.910 RESID 50 (K): HA 4.434 4.434 4.114 0.320 RESID 50 (K): C 175.527 175.527 177.865 -2.338 RESID 50 (K): CA 55.918 55.918 55.889 0.029 RESID 50 (K): CB 30.421 30.421 32.214 -1.793 RESID 50 (K): H 7.717 7.717 8.098 -0.381 RESID 51 (G): N 113.993 113.993 112.433 1.560 RESID 51 (G): C 174.252 174.252 172.786 1.466 RESID 51 (G): CA 45.407 45.407 46.520 -1.113 RESID 51 (G): H 9.404 9.404 8.811 0.593 RESID 52 (F): N 112.326 112.326 114.310 -1.984 RESID 52 (F): HA 5.292 5.292 5.569 -0.277 RESID 52 (F): C 171.605 171.605 172.953 -1.348 RESID 52 (F): CA 55.254 55.254 54.518 0.736 RESID 52 (F): CB 41.041 41.041 41.293 -0.252 RESID 52 (F): H 7.006 7.006 7.157 -0.151 RESID 53 (A): N 119.722 119.722 119.173 0.549 RESID 53 (A): HA 4.808 4.808 4.860 -0.052 RESID 53 (A): C 173.029 173.029 174.579 -1.550 RESID 53 (A): CA 50.296 50.296 50.996 -0.700 RESID 53 (A): CB 24.799 24.799 22.487 2.312 RESID 53 (A): H 8.677 8.677 8.670 0.007 RESID 54 (F): N 112.104 112.104 115.985 -3.881 RESID 54 (F): HA 5.580 5.580 5.661 -0.081 RESID 54 (F): C 175.794 175.794 174.195 1.599 RESID 54 (F): CA 56.714 56.714 57.123 -0.409 RESID 54 (F): CB 44.286 44.286 44.645 -0.359 RESID 54 (F): H 8.797 8.797 8.830 -0.033 RESID 55 (V): N 118.542 118.542 120.750 -2.208 RESID 55 (V): HA 4.213 4.213 4.415 -0.202 RESID 55 (V): C 172.806 172.806 173.645 -0.839 RESID 55 (V): CA 61.928 61.928 61.202 0.726 RESID 55 (V): CB 34.920 34.920 35.970 -1.050 RESID 55 (V): H 8.295 8.295 8.657 -0.362 RESID 56 (Q): N 128.473 128.473 124.649 3.824 RESID 56 (Q): HA 4.570 4.570 4.728 -0.158 RESID 56 (Q): C 173.893 173.893 174.350 -0.457 RESID 56 (Q): CA 54.264 54.264 53.951 0.313 RESID 56 (Q): CB 32.070 32.070 31.048 1.022 RESID 56 (Q): H 9.263 9.263 8.915 0.348 RESID 57 (Y): N 127.679 127.679 125.569 2.110 RESID 57 (Y): HA 5.287 5.287 5.311 -0.024 RESID 57 (Y): C 175.609 175.609 176.584 -0.975 RESID 57 (Y): CA 58.668 58.668 57.217 1.451 RESID 57 (Y): CB 40.034 40.034 40.237 -0.203 RESID 57 (Y): H 8.928 8.928 8.907 0.021 RESID 58 (V): N 116.710 116.710 118.920 -2.210 RESID 58 (V): HA 4.115 4.115 3.945 0.170 RESID 58 (V): C 175.859 175.859 175.343 0.516 RESID 58 (V): CA 64.058 64.058 64.316 -0.258 RESID 58 (V): CB 33.013 33.013 32.361 0.652 RESID 58 (V): H 9.479 9.479 8.783 0.696 RESID 59 (N): N 112.455 112.455 112.252 0.203 RESID 59 (N): HA 5.159 5.159 4.837 0.322 RESID 59 (N): C 174.482 174.482 175.250 -0.768 RESID 59 (N): CA 51.942 51.942 51.517 0.425 RESID 59 (N): CB 42.192 42.192 40.044 2.147 RESID 59 (N): H 7.218 7.218 7.558 -0.340 RESID 60 (E): N 124.337 124.337 120.534 3.803 RESID 60 (E): HA 4.319 4.319 4.237 0.082 RESID 60 (E): C 178.201 178.201 177.589 0.612 RESID 60 (E): CA 58.740 58.740 59.562 -0.822 RESID 60 (E): CB 30.357 30.357 29.864 0.493 RESID 60 (E): H 8.808 8.808 8.958 -0.150 RESID 61 (R): N 118.265 118.265 120.021 -1.756 RESID 61 (R): HA 3.997 3.997 4.044 -0.047 RESID 61 (R): C 179.340 179.340 178.440 0.900 RESID 61 (R): CA 59.479 59.479 58.596 0.883 RESID 61 (R): CB 29.354 29.354 29.277 0.077 RESID 61 (R): H 8.630 8.630 8.482 0.148 RESID 62 (N): N 118.081 118.081 117.788 0.293 RESID 62 (N): HA 4.280 4.280 4.293 -0.012 RESID 62 (N): C 174.851 174.851 176.747 -1.896 RESID 62 (N): CA 56.452 56.452 56.288 0.164 RESID 62 (N): CB 39.018 39.018 38.347 0.671 RESID 62 (N): H 7.785 7.785 9.037 -1.252 RESID 63 (A): N 119.543 119.543 123.295 -3.752 RESID 63 (A): HA 3.756 3.756 4.447 -0.691 RESID 63 (A): C 178.861 178.861 179.531 -0.670 RESID 63 (A): CA 54.961 54.961 55.132 -0.171 RESID 63 (A): CB 18.540 18.540 18.750 -0.210 RESID 63 (A): H 6.779 6.779 7.410 -0.631 RESID 64 (R): N 114.965 114.965 117.299 -2.334 RESID 64 (R): HA 3.842 3.842 4.084 -0.242 RESID 64 (R): C 179.775 179.775 178.549 1.226 RESID 64 (R): CA 60.190 60.190 57.341 2.849 RESID 64 (R): CB 29.313 29.313 29.365 -0.052 RESID 64 (R): H 8.755 8.755 8.386 0.369 RESID 65 (A): N 123.704 123.704 121.842 1.862 RESID 65 (A): HA 4.130 4.130 4.167 -0.037 RESID 65 (A): C 179.560 179.560 178.507 1.053 RESID 65 (A): CA 54.979 54.979 54.868 0.111 RESID 65 (A): CB 17.892 17.892 18.300 -0.408 RESID 65 (A): H 7.823 7.823 7.537 0.286 RESID 66 (A): N 123.797 123.797 118.913 4.884 RESID 66 (A): HA 2.076 2.076 3.488 -1.412 RESID 66 (A): C 179.259 179.259 179.299 -0.040 RESID 66 (A): CA 54.288 54.288 53.978 0.310 RESID 66 (A): CB 19.275 19.275 19.202 0.073 RESID 66 (A): H 7.545 7.545 7.484 0.061 RESID 67 (V): N 116.549 116.549 117.983 -1.434 RESID 67 (V): HA 3.354 3.354 3.799 -0.445 RESID 67 (V): C 177.744 177.744 176.427 1.317 RESID 67 (V): CA 66.533 66.533 66.013 0.520 RESID 67 (V): CB 31.969 31.969 31.660 0.309 RESID 67 (V): H 7.619 7.619 8.491 -0.872 RESID 68 (A): N 118.193 118.193 119.394 -1.201 RESID 68 (A): HA 4.127 4.127 4.463 -0.336 RESID 68 (A): C 180.748 180.748 177.973 2.775 RESID 68 (A): CA 54.361 54.361 52.798 1.563 RESID 68 (A): CB 18.128 18.128 19.314 -1.187 RESID 68 (A): H 7.550 7.550 7.419 0.131 RESID 69 (G): N 103.773 103.773 106.681 -2.908 RESID 69 (G): C 175.626 175.626 175.440 0.186 RESID 69 (G): CA 46.126 46.126 45.545 0.581 RESID 69 (G): H 8.140 8.140 7.467 0.673 RESID 70 (E): N 114.547 114.547 118.086 -3.539 RESID 70 (E): HA 4.636 4.636 4.373 0.263 RESID 70 (E): C 176.391 176.391 175.252 1.139 RESID 70 (E): CA 55.159 55.159 55.428 -0.269 RESID 70 (E): CB 31.265 31.265 30.931 0.334 RESID 70 (E): H 7.654 7.654 7.822 -0.168 RESID 71 (D): N 118.202 118.202 120.333 -2.131 RESID 71 (D): HA 4.287 4.287 4.302 -0.015 RESID 71 (D): C 178.698 178.698 177.750 0.948 RESID 71 (D): CA 57.531 57.531 56.059 1.472 RESID 71 (D): CB 41.371 41.371 40.956 0.415 RESID 71 (D): H 8.020 8.020 7.512 0.508 RESID 72 (G): N 114.301 114.301 114.540 -0.239 RESID 72 (G): C 173.791 173.791 173.605 0.186 RESID 72 (G): CA 45.759 45.759 45.197 0.562 RESID 72 (G): H 8.305 8.305 8.426 -0.121 RESID 73 (R): N 121.994 121.994 118.402 3.592 RESID 73 (R): HA 4.195 4.195 4.546 -0.351 RESID 73 (R): C 175.187 175.187 174.886 0.301 RESID 73 (R): CA 56.502 56.502 54.724 1.778 RESID 73 (R): CB 31.252 31.252 31.849 -0.597 RESID 73 (R): H 7.980 7.980 7.736 0.244 RESID 74 (M): N 125.081 125.081 121.992 3.089 RESID 74 (M): HA 4.823 4.823 5.117 -0.294 RESID 74 (M): C 175.726 175.726 175.147 0.579 RESID 74 (M): CA 55.029 55.029 55.223 -0.194 RESID 74 (M): CB 33.092 33.092 34.544 -1.452 RESID 74 (M): H 8.712 8.712 8.414 0.298 RESID 75 (I): N 127.490 127.490 125.622 1.868 RESID 75 (I): HA 4.382 4.382 4.478 -0.096 RESID 75 (I): C 175.276 175.276 175.516 -0.240 RESID 75 (I): CA 59.804 59.804 60.854 -1.050 RESID 75 (I): CB 40.396 40.396 41.125 -0.729 RESID 75 (I): H 8.589 8.589 8.950 -0.361 RESID 76 (A): N 132.147 132.147 127.702 4.445 RESID 76 (A): HA 4.038 4.038 4.039 -0.001 RESID 76 (A): C 177.205 177.205 177.715 -0.510 RESID 76 (A): CA 52.934 52.934 54.072 -1.138 RESID 76 (A): CB 17.148 17.148 17.008 0.140 RESID 76 (A): H 9.547 9.547 8.965 0.582 RESID 77 (G): N 101.695 101.695 101.810 -0.115 RESID 77 (G): C 174.205 174.205 174.149 0.056 RESID 77 (G): CA 45.763 45.763 44.935 0.828 RESID 77 (G): H 8.445 8.445 8.332 0.113 RESID 78 (Q): N 119.020 119.020 118.640 0.380 RESID 78 (Q): HA 4.729 4.729 4.719 0.010 RESID 78 (Q): C 174.046 174.046 174.216 -0.170 RESID 78 (Q): CA 54.195 54.195 54.161 0.034 RESID 78 (Q): CB 31.889 31.889 32.963 -1.074 RESID 78 (Q): H 7.720 7.720 7.896 -0.176 RESID 79 (V): N 123.374 123.374 121.382 1.992 RESID 79 (V): HA 4.012 4.012 4.954 -0.942 RESID 79 (V): C 176.347 176.347 175.634 0.713 RESID 79 (V): CA 62.655 62.655 61.219 1.436 RESID 79 (V): CB 32.084 32.084 33.067 -0.983 RESID 79 (V): H 8.532 8.532 8.392 0.140 RESID 80 (L): N 128.569 128.569 122.343 6.226 RESID 80 (L): HA 4.287 4.287 4.917 -0.630 RESID 80 (L): C 176.521 176.521 175.271 1.250 RESID 80 (L): CA 56.063 56.063 52.146 3.917 RESID 80 (L): CB 42.821 42.821 43.171 -0.350 RESID 80 (L): H 9.014 9.014 8.183 0.831 RESID 81 (D): N 124.359 124.359 122.639 1.720 RESID 81 (D): HA 5.225 5.225 5.101 0.124 RESID 81 (D): C 174.659 174.659 175.361 -0.702 RESID 81 (D): CA 52.955 52.955 52.766 0.189 RESID 81 (D): CB 42.672 42.672 41.377 1.295 RESID 81 (D): H 7.850 7.850 8.504 -0.654 RESID 82 (I): N 123.155 123.155 126.448 -3.293 RESID 82 (I): HA 5.402 5.402 4.831 0.571 RESID 82 (I): C 174.520 174.520 175.299 -0.779 RESID 82 (I): CA 59.232 59.232 60.324 -1.092 RESID 82 (I): CB 40.963 40.963 39.423 1.540 RESID 82 (I): H 9.086 9.086 8.400 0.686 RESID 83 (N): N 116.417 116.417 122.514 -6.097 RESID 83 (N): HA 4.847 4.847 4.932 -0.085 RESID 83 (N): C 174.565 174.565 173.618 0.947 RESID 83 (N): CA 53.048 53.048 52.123 0.925 RESID 83 (N): CB 43.110 43.110 42.261 0.849 RESID 83 (N): H 8.495 8.495 8.495 0.000 RESID 84 (L): N 123.786 123.786 122.547 1.239 RESID 84 (L): HA 4.722 4.722 4.396 0.326 RESID 84 (L): C 180.968 180.968 178.397 2.571 RESID 84 (L): CA 56.300 56.300 55.989 0.311 RESID 84 (L): CB 41.316 41.316 42.698 -1.382 RESID 84 (L): H 9.427 9.427 8.847 0.580 RESID 85 (A): N 127.571 127.571 127.366 0.205 RESID 85 (A): HA 4.048 4.048 4.374 -0.326 RESID 85 (A): C 177.931 177.931 176.663 1.268 RESID 85 (A): CA 56.296 56.296 54.021 2.275 RESID 85 (A): CB 17.953 17.953 19.088 -1.135 RESID 85 (A): H 9.295 9.295 8.713 0.582 RESID 86 (A): N 115.985 115.985 118.575 -2.590 RESID 86 (A): HA 4.411 4.411 4.428 -0.017 RESID 86 (A): C 176.152 176.152 176.726 -0.574 RESID 86 (A): CA 51.772 51.772 52.000 -0.228 RESID 86 (A): CB 19.325 19.325 19.220 0.105 RESID 86 (A): H 8.657 8.657 8.131 0.526 RESID 87 (E): N 118.975 118.975 119.483 -0.508 RESID 87 (E): HA 4.735 4.735 4.627 0.108 RESID 87 (E): C 171.676 171.676 173.967 -2.291 RESID 87 (E): CA 53.148 53.148 53.356 -0.208 RESID 87 (E): CB 29.916 29.916 30.087 -0.171 RESID 87 (E): H 7.913 7.913 7.789 0.124 RESID 88 (P): HA 4.347 4.347 4.488 -0.141 RESID 88 (P): C 177.303 177.303 176.739 0.564 RESID 88 (P): CA 62.878 62.878 63.369 -0.491 RESID 88 (P): CB 31.902 31.902 32.361 -0.459 RESID 89 (K): N 121.335 121.335 121.442 -0.107 RESID 89 (K): HA 4.240 4.240 4.433 -0.193 RESID 89 (K): C 177.689 177.689 175.626 2.063 RESID 89 (K): CA 56.751 56.751 56.453 0.298 RESID 89 (K): CB 33.436 33.436 33.263 0.173 RESID 89 (K): H 8.020 8.020 8.605 -0.585 RESID 90 (V): N 120.786 120.786 119.953 0.833 RESID 90 (V): HA 3.922 3.922 4.181 -0.259 RESID 90 (V): C 176.169 176.169 176.167 0.002 RESID 90 (V): CA 63.298 63.298 61.211 2.087 RESID 90 (V): CB 32.267 32.267 33.696 -1.429 RESID 90 (V): H 8.232 8.232 7.732 0.500 RESID 91 (N): N 119.214 119.214 120.530 -1.316 RESID 91 (N): HA 4.659 4.659 4.677 -0.018 RESID 91 (N): C 175.172 175.172 175.383 -0.211 RESID 91 (N): CA 53.028 53.028 53.514 -0.486 RESID 91 (N): CB 38.169 38.169 38.640 -0.471 RESID 91 (N): H 8.453 8.453 8.641 -0.188 RESID 92 (R): N 120.709 120.709 116.893 3.816 RESID 92 (R): HA 4.254 4.254 4.031 0.223 RESID 92 (R): C 176.991 176.991 176.426 0.565 RESID 92 (R): CA 56.500 56.500 56.649 -0.149 RESID 92 (R): CB 30.607 30.607 28.237 2.370 RESID 92 (R): H 7.925 7.925 8.334 -0.409 RESID 93 (G): N 110.299 110.299 105.242 5.057 RESID 93 (G): C 174.245 174.245 174.305 -0.060 RESID 93 (G): CA 45.416 45.416 44.898 0.518 RESID 93 (G): H 8.593 8.593 8.656 -0.063 RESID 94 (K): N 120.781 120.781 115.963 4.818 RESID 94 (K): HA 4.294 4.294 3.976 0.318 RESID 94 (K): C 176.524 176.524 174.831 1.693 RESID 94 (K): CA 56.107 56.107 57.501 -1.394 RESID 94 (K): CB 33.140 33.140 31.710 1.430 RESID 94 (K): H 8.126 8.126 8.089 0.037 RESID 95 (A): N 125.012 125.012 118.192 6.820 RESID 95 (A): HA 4.299 4.299 4.810 -0.511 RESID 95 (A): C 178.324 178.324 177.923 0.401 RESID 95 (A): CA 52.801 52.801 51.258 1.544 RESID 95 (A): CB 19.178 19.178 20.692 -1.514 RESID 95 (A): H 8.435 8.435 7.305 1.130 RESID 96 (G): N 108.312 108.312 107.422 0.890 RESID 96 (G): C 174.095 174.095 174.964 -0.869 RESID 96 (G): CA 45.282 45.282 46.318 -1.036 RESID 96 (G): H 8.414 8.414 8.985 -0.571 RESID 97 (V): N 119.818 119.818 118.902 0.916 RESID 97 (V): HA 4.072 4.072 3.984 0.088 RESID 97 (V): C 176.155 176.155 176.429 -0.274 RESID 97 (V): CA 62.344 62.344 62.839 -0.495 RESID 97 (V): CB 32.757 32.757 31.862 0.895 RESID 97 (V): H 7.919 7.919 7.683 0.236 RESID 98 (K): N 125.912 125.912 120.056 5.856 RESID 98 (K): HA 4.333 4.333 4.225 0.108 RESID 98 (K): C 176.426 176.426 175.751 0.675 RESID 98 (K): CA 56.169 56.169 55.706 0.463 RESID 98 (K): CB 33.048 33.048 32.939 0.109 RESID 98 (K): H 8.466 8.466 7.494 0.972 RESID 99 (R): N 123.544 123.544 120.840 2.704 RESID 99 (R): HA 4.369 4.369 4.570 -0.201 RESID 99 (R): C 176.230 176.230 175.388 0.842 RESID 99 (R): CA 55.994 55.994 55.062 0.932 RESID 99 (R): CB 31.164 31.164 32.568 -1.404 RESID 99 (R): H 8.468 8.468 8.463 0.005 RESID 100 (S): N 117.781 117.781 115.447 2.334 RESID 100 (S): HA 4.452 4.452 4.454 -0.002 RESID 100 (S): C 174.555 174.555 176.356 -1.801 RESID 100 (S): CA 58.036 58.036 57.284 0.752 RESID 100 (S): CB 64.139 64.139 64.289 -0.150 RESID 100 (S): H 8.507 8.507 8.368 0.139 RESID 101 (A): N 126.090 126.090 129.224 -3.134 RESID 101 (A): HA 4.270 4.270 4.206 0.064 RESID 101 (A): C 178.046 178.046 177.130 0.916 RESID 101 (A): CA 53.270 53.270 54.039 -0.769 RESID 101 (A): CB 19.032 19.032 18.464 0.568 RESID 101 (A): H 8.529 8.529 9.149 -0.620 RESID 102 (A): N 121.750 121.750 118.969 2.781 RESID 102 (A): HA 4.227 4.227 4.557 -0.330 RESID 102 (A): C 178.253 178.253 177.776 0.477 RESID 102 (A): CA 52.995 52.995 52.540 0.455 RESID 102 (A): CB 19.078 19.078 20.156 -1.078 RESID 102 (A): H 8.219 8.219 7.565 0.654 RESID 103 (E): N 118.819 118.819 117.926 0.893 RESID 103 (E): HA 4.202 4.202 4.561 -0.359 RESID 103 (E): C 176.515 176.515 177.496 -0.981 RESID 103 (E): CA 56.669 56.669 55.894 0.775 RESID 103 (E): CB 30.162 30.162 29.778 0.384 RESID 103 (E): H 8.100 8.100 8.169 -0.069 RESID 104 (M): N 120.178 120.178 118.030 2.148 RESID 104 (M): HA 4.332 4.332 4.131 0.201 RESID 104 (M): C 175.861 175.861 176.641 -0.780 RESID 104 (M): CA 55.869 55.869 58.600 -2.731 RESID 104 (M): CB 32.993 32.993 32.911 0.082 RESID 104 (M): H 8.086 8.086 7.805 0.281 RESID 105 (Y): N 120.369 120.369 115.388 4.981 RESID 105 (Y): HA 4.652 4.652 4.617 0.035 RESID 105 (Y): C 175.318 175.318 176.900 -1.582 RESID 105 (Y): CA 57.585 57.585 57.480 0.105 RESID 105 (Y): CB 38.891 38.891 38.407 0.484 RESID 105 (Y): H 8.137 8.137 7.847 0.290 N HA C CA CB H RESID 4 (N): 3.035 0.654 2.506 -1.117 0.998 0.537 RESID 5 (V): 5.479 -0.519 2.886 5.068 -4.360 0.912 RESID 6 (T): 0.757 0.029 1.192 -1.143 0.540 1.153 RESID 7 (N): 3.406 0.049 0.947 -0.693 0.283 0.063 RESID 8 (K): 0.258 0.002 3.516 1.441 -0.652 0.421 RESID 9 (T): 2.032 0.046 0.964 -0.065 -0.522 0.358 RESID 10 (D): -2.693 -0.010 -2.584 -1.249 -2.215 0.070 RESID 11 (P): ----- -0.249 1.908 1.419 0.134 ----- RESID 12 (R): 0.677 -0.636 2.808 2.298 -0.928 -0.103 RESID 13 (S): 2.652 -0.363 0.062 0.056 -1.232 -0.024 RESID 14 (M): 4.396 -0.211 2.574 0.888 -1.283 0.497 RESID 15 (N): 2.975 -0.301 -2.654 1.290 -0.871 0.291 RESID 16 (S): -8.615 -0.382 -1.375 -1.732 -0.614 -0.261 RESID 17 (R): 3.686 0.427 0.144 -0.071 -0.914 0.018 RESID 18 (V): 3.958 0.125 0.592 -0.121 -0.197 0.426 RESID 19 (F): -2.917 0.457 -1.459 1.966 -0.575 0.039 RESID 20 (I): -0.291 -0.212 -1.096 -0.723 0.181 -0.293 RESID 21 (G): 2.240 ----- -0.557 0.874 ----- 0.292 RESID 22 (N): 0.659 0.141 -0.409 -0.712 0.336 -1.232 RESID 23 (L): 0.585 -0.328 1.086 -2.208 1.068 -0.300 RESID 24 (N): 1.827 0.440 0.338 -2.082 -3.552 0.080 RESID 25 (T): 0.459 0.030 0.302 1.641 -1.775 0.057 RESID 26 (L): 1.518 -0.285 1.068 0.891 -0.912 -0.221 RESID 27 (V): 1.195 -0.175 -0.145 0.571 0.875 -0.529 RESID 28 (V): 0.638 -0.109 0.041 1.436 -0.738 1.027 RESID 29 (K): 2.449 0.080 1.221 -0.544 0.317 0.862 RESID 30 (K): 1.472 -0.256 -0.374 1.488 0.471 0.280 RESID 31 (S): -1.761 -0.199 2.476 0.733 -1.115 0.358 RESID 32 (D): 0.326 -0.194 0.393 0.427 0.395 -0.663 RESID 33 (V): 0.462 -0.364 1.279 0.845 -0.607 0.081 RESID 34 (E): 2.440 -0.380 2.455 2.831 0.109 0.645 RESID 35 (A): 1.642 -0.388 2.296 2.641 -2.192 0.181 RESID 36 (I): -0.059 -0.452 1.770 1.244 0.330 -0.035 RESID 37 (F): -4.957 -0.493 1.963 3.355 -2.607 0.546 RESID 38 (S): 6.712 0.112 0.002 1.813 -0.150 0.178 RESID 39 (K): 1.784 -0.249 0.620 0.772 -0.282 -1.012 RESID 40 (Y): -4.792 -0.288 0.470 0.986 -2.009 -0.635 RESID 41 (G): 1.356 ----- -1.499 -0.723 ----- 0.030 RESID 42 (K): -3.381 -0.382 0.244 2.526 0.195 -0.215 RESID 43 (I): -0.117 -0.432 0.740 -0.489 0.164 0.126 RESID 44 (V): 1.368 -0.215 1.922 1.142 -0.347 -0.373 RESID 45 (G): 1.844 ----- -0.553 -0.778 ----- 0.050 RESID 46 (C): 3.073 -0.191 -0.366 0.848 -1.944 0.321 RESID 47 (S): 3.714 0.112 -0.170 -1.280 -0.451 -0.524 RESID 48 (V): -0.371 0.116 0.419 1.794 -1.170 0.482 RESID 49 (H): 5.193 -0.300 0.155 0.358 -0.404 -0.106 RESID 50 (K): 0.910 0.320 -2.338 0.029 -1.793 -0.381 RESID 51 (G): 1.560 ----- 1.466 -1.113 ----- 0.593 RESID 52 (F): -1.984 -0.277 -1.348 0.736 -0.252 -0.151 RESID 53 (A): 0.549 -0.052 -1.550 -0.700 2.312 0.007 RESID 54 (F): -3.881 -0.081 1.599 -0.409 -0.359 -0.033 RESID 55 (V): -2.208 -0.202 -0.839 0.726 -1.050 -0.362 RESID 56 (Q): 3.824 -0.158 -0.457 0.313 1.022 0.348 RESID 57 (Y): 2.110 -0.024 -0.975 1.451 -0.203 0.021 RESID 58 (V): -2.210 0.170 0.516 -0.258 0.652 0.696 RESID 59 (N): 0.203 0.322 -0.768 0.425 2.147 -0.340 RESID 60 (E): 3.803 0.082 0.612 -0.822 0.493 -0.150 RESID 61 (R): -1.756 -0.047 0.900 0.883 0.077 0.148 RESID 62 (N): 0.293 -0.012 -1.896 0.164 0.671 -1.252 RESID 63 (A): -3.752 -0.691 -0.670 -0.171 -0.210 -0.631 RESID 64 (R): -2.334 -0.242 1.226 2.849 -0.052 0.369 RESID 65 (A): 1.862 -0.037 1.053 0.111 -0.408 0.286 RESID 66 (A): 4.884 -1.412 -0.040 0.310 0.073 0.061 RESID 67 (V): -1.434 -0.445 1.317 0.520 0.309 -0.872 RESID 68 (A): -1.201 -0.336 2.775 1.563 -1.187 0.131 RESID 69 (G): -2.908 ----- 0.186 0.581 ----- 0.673 RESID 70 (E): -3.539 0.263 1.139 -0.269 0.334 -0.168 RESID 71 (D): -2.131 -0.015 0.948 1.472 0.415 0.508 RESID 72 (G): -0.239 ----- 0.186 0.562 ----- -0.121 RESID 73 (R): 3.592 -0.351 0.301 1.778 -0.597 0.244 RESID 74 (M): 3.089 -0.294 0.579 -0.194 -1.452 0.298 RESID 75 (I): 1.868 -0.096 -0.240 -1.050 -0.729 -0.361 RESID 76 (A): 4.445 -0.001 -0.510 -1.138 0.140 0.582 RESID 77 (G): -0.115 ----- 0.056 0.828 ----- 0.113 RESID 78 (Q): 0.380 0.010 -0.170 0.034 -1.074 -0.176 RESID 79 (V): 1.992 -0.942 0.713 1.436 -0.983 0.140 RESID 80 (L): 6.226 -0.630 1.250 3.917 -0.350 0.831 RESID 81 (D): 1.720 0.124 -0.702 0.189 1.295 -0.654 RESID 82 (I): -3.293 0.571 -0.779 -1.092 1.540 0.686 RESID 83 (N): -6.097 -0.085 0.947 0.925 0.849 0.000 RESID 84 (L): 1.239 0.326 2.571 0.311 -1.382 0.580 RESID 85 (A): 0.205 -0.326 1.268 2.275 -1.135 0.582 RESID 86 (A): -2.590 -0.017 -0.574 -0.228 0.105 0.526 RESID 87 (E): -0.508 0.108 -2.291 -0.208 -0.171 0.124 RESID 88 (P): ----- -0.141 0.564 -0.491 -0.459 ----- RESID 89 (K): -0.107 -0.193 2.063 0.298 0.173 -0.585 RESID 90 (V): 0.833 -0.259 0.002 2.087 -1.429 0.500 RESID 91 (N): -1.316 -0.018 -0.211 -0.486 -0.471 -0.188 RESID 92 (R): 3.816 0.223 0.565 -0.149 2.370 -0.409 RESID 93 (G): 5.057 ----- -0.060 0.518 ----- -0.063 RESID 94 (K): 4.818 0.318 1.693 -1.394 1.430 0.037 RESID 95 (A): 6.820 -0.511 0.401 1.544 -1.514 1.130 RESID 96 (G): 0.890 ----- -0.869 -1.036 ----- -0.571 RESID 97 (V): 0.916 0.088 -0.274 -0.495 0.895 0.236 RESID 98 (K): 5.856 0.108 0.675 0.463 0.109 0.972 RESID 99 (R): 2.704 -0.201 0.842 0.932 -1.404 0.005 RESID 100 (S): 2.334 -0.002 -1.801 0.752 -0.150 0.139 RESID 101 (A): -3.134 0.064 0.916 -0.769 0.568 -0.620 RESID 102 (A): 2.781 -0.330 0.477 0.455 -1.078 0.654 RESID 103 (E): 0.893 -0.359 -0.981 0.775 0.384 -0.069 RESID 104 (M): 2.148 0.201 -0.780 -2.731 0.082 0.281 RESID 105 (Y): 4.981 0.035 -1.582 0.105 0.484 0.290 DATA CS_STAT_INFO N RMS: 3.018 ppm Count: 100 Average Difference: -0.892 +/- 2.898 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 112 Average Difference: 0.067 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 1.327 ppm Count: 103 Average Difference: -0.330 +/- 1.292 ppm DATA CS_STAT_INFO CA RMS: 1.360 ppm Count: 103 Average Difference: -0.436 +/- 1.294 ppm DATA CS_STAT_INFO CB RMS: 1.151 ppm Count: 94 Average Difference: 0.306 +/- 1.115 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 100 Average Difference: -0.085 +/- 0.482 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.564 4.564 4.373 0.191 RESID 3 (S): C 173.407 173.407 174.547 -1.140 RESID 3 (S): CA 58.309 58.309 58.237 0.072 RESID 3 (S): CB 63.980 63.980 63.712 0.268 RESID 4 (N): N 120.204 120.204 118.687 1.517 RESID 4 (N): HA 5.217 5.217 5.130 0.087 RESID 4 (N): C 176.242 176.242 174.051 2.191 RESID 4 (N): CA 53.035 53.035 52.460 0.575 RESID 4 (N): CB 38.715 38.715 38.975 -0.260 RESID 4 (N): H 8.783 8.783 8.625 0.158 RESID 5 (V): N 122.598 122.598 120.098 2.500 RESID 5 (V): HA 3.770 3.770 4.277 -0.507 RESID 5 (V): C 177.222 177.222 175.361 1.861 RESID 5 (V): CA 65.806 65.806 61.444 4.362 RESID 5 (V): CB 30.855 30.855 33.741 -2.886 RESID 5 (V): H 8.326 8.326 7.612 0.714 RESID 6 (T): N 118.450 118.450 116.041 2.409 RESID 6 (T): HA 4.682 4.682 4.563 0.119 RESID 6 (T): C 174.349 174.349 173.066 1.283 RESID 6 (T): CA 60.542 60.542 61.323 -0.781 RESID 6 (T): CB 69.771 69.771 69.392 0.379 RESID 6 (T): H 9.391 9.391 8.513 0.878 RESID 7 (N): N 120.847 120.847 117.694 3.153 RESID 7 (N): HA 4.555 4.555 4.526 0.029 RESID 7 (N): C 176.863 176.863 175.762 1.101 RESID 7 (N): CA 51.909 51.909 52.599 -0.690 RESID 7 (N): CB 38.059 38.059 37.882 0.177 RESID 7 (N): H 7.970 7.970 7.864 0.106 RESID 8 (K): N 121.736 121.736 121.849 -0.113 RESID 8 (K): HA 4.254 4.254 4.225 0.029 RESID 8 (K): C 180.141 180.141 177.643 2.498 RESID 8 (K): CA 58.221 58.221 56.564 1.657 RESID 8 (K): CB 32.290 32.290 32.796 -0.506 RESID 8 (K): H 8.577 8.577 8.298 0.279 RESID 9 (T): N 110.800 110.800 111.501 -0.701 RESID 9 (T): HA 4.467 4.467 4.400 0.067 RESID 9 (T): C 174.484 174.484 173.745 0.739 RESID 9 (T): CA 61.242 61.242 61.216 0.026 RESID 9 (T): CB 69.009 69.009 69.235 -0.226 RESID 9 (T): H 8.695 8.695 8.248 0.447 RESID 10 (D): N 120.937 120.937 123.925 -2.988 RESID 10 (D): HA 4.823 4.823 4.754 0.069 RESID 10 (D): C 173.945 173.945 176.774 -2.829 RESID 10 (D): CA 52.486 52.486 53.495 -1.009 RESID 10 (D): CB 39.550 39.550 41.461 -1.911 RESID 10 (D): H 7.908 7.908 7.942 -0.034 RESID 11 (P): HA 4.150 4.150 4.397 -0.247 RESID 11 (P): C 178.420 178.420 176.512 1.908 RESID 11 (P): CA 66.213 66.213 64.771 1.442 RESID 11 (P): CB 32.155 32.155 32.020 0.135 RESID 12 (R): N 116.349 116.349 115.642 0.707 RESID 12 (R): HA 4.095 4.095 4.748 -0.653 RESID 12 (R): C 180.445 180.445 177.530 2.915 RESID 12 (R): CA 59.571 59.571 57.237 2.334 RESID 12 (R): CB 29.235 29.235 30.213 -0.978 RESID 12 (R): H 7.944 7.944 8.080 -0.136 RESID 13 (S): N 119.401 119.401 116.677 2.724 RESID 13 (S): HA 4.053 4.053 4.478 -0.425 RESID 13 (S): C 175.325 175.325 175.332 -0.007 RESID 13 (S): CA 61.500 61.500 61.179 0.321 RESID 13 (S): CB 61.798 61.798 62.905 -1.107 RESID 13 (S): H 8.152 8.152 8.077 0.075 RESID 14 (M): N 120.254 120.254 116.438 3.816 RESID 14 (M): HA 4.090 4.090 4.342 -0.252 RESID 14 (M): C 178.575 178.575 175.442 3.133 RESID 14 (M): CA 58.317 58.317 56.901 1.416 RESID 14 (M): CB 31.466 31.466 32.919 -1.453 RESID 14 (M): H 8.241 8.241 7.789 0.452 RESID 15 (N): N 115.299 115.299 112.476 2.823 RESID 15 (N): HA 4.626 4.626 4.921 -0.295 RESID 15 (N): C 172.554 172.554 176.654 -4.100 RESID 15 (N): CA 54.060 54.060 53.088 0.972 RESID 15 (N): CB 38.796 38.796 39.909 -1.113 RESID 15 (N): H 7.962 7.962 7.565 0.397 RESID 16 (S): N 106.079 106.079 116.704 -10.625 RESID 16 (S): HA 4.500 4.500 4.650 -0.150 RESID 16 (S): C 172.120 172.120 173.576 -1.456 RESID 16 (S): CA 56.814 56.814 59.415 -2.601 RESID 16 (S): CB 63.439 63.439 63.363 0.076 RESID 16 (S): H 7.249 7.249 7.939 -0.690 RESID 17 (R): N 123.335 123.335 121.059 2.276 RESID 17 (R): HA 5.585 5.585 5.112 0.473 RESID 17 (R): C 174.490 174.490 174.463 0.027 RESID 17 (R): CA 54.364 54.364 54.894 -0.530 RESID 17 (R): CB 32.858 32.858 33.814 -0.956 RESID 17 (R): H 7.400 7.400 7.512 -0.112 RESID 18 (V): N 122.241 122.241 122.638 -0.397 RESID 18 (V): HA 4.717 4.717 4.499 0.218 RESID 18 (V): C 174.862 174.862 174.157 0.705 RESID 18 (V): CA 60.723 60.723 61.078 -0.355 RESID 18 (V): CB 34.281 34.281 33.584 0.697 RESID 18 (V): H 9.264 9.264 8.957 0.307 RESID 19 (F): N 125.933 125.933 129.011 -3.078 RESID 19 (F): HA 4.466 4.466 4.470 -0.004 RESID 19 (F): C 171.966 171.966 173.286 -1.320 RESID 19 (F): CA 57.123 57.123 55.694 1.429 RESID 19 (F): CB 40.945 40.945 42.222 -1.277 RESID 19 (F): H 9.162 9.162 8.901 0.261 RESID 20 (I): N 126.425 126.425 125.418 1.007 RESID 20 (I): HA 3.869 3.869 4.196 -0.327 RESID 20 (I): C 173.048 173.048 173.903 -0.855 RESID 20 (I): CA 59.330 59.330 59.891 -0.561 RESID 20 (I): CB 39.035 39.035 39.632 -0.597 RESID 20 (I): H 7.723 7.723 7.402 0.321 RESID 21 (G): N 113.255 113.255 111.560 1.695 RESID 21 (G): C 173.768 173.768 174.241 -0.473 RESID 21 (G): CA 43.930 43.930 42.924 1.006 RESID 21 (G): H 8.498 8.498 8.448 0.050 RESID 22 (N): N 116.172 116.172 116.116 0.056 RESID 22 (N): HA 4.429 4.429 4.296 0.133 RESID 22 (N): C 174.204 174.204 174.594 -0.390 RESID 22 (N): CA 53.518 53.518 54.106 -0.588 RESID 22 (N): CB 38.775 38.775 38.105 0.670 RESID 22 (N): H 7.227 7.227 8.488 -1.261 RESID 23 (L): N 119.429 119.429 119.260 0.169 RESID 23 (L): HA 3.943 3.943 4.312 -0.369 RESID 23 (L): C 176.550 176.550 177.228 -0.678 RESID 23 (L): CA 52.577 52.577 54.972 -2.395 RESID 23 (L): CB 44.368 44.368 43.161 1.207 RESID 23 (L): H 7.110 7.110 7.417 -0.307 RESID 24 (N): N 122.292 122.292 122.033 0.259 RESID 24 (N): HA 5.072 5.072 4.700 0.372 RESID 24 (N): C 175.830 175.830 175.865 -0.035 RESID 24 (N): CA 51.501 51.501 52.933 -1.432 RESID 24 (N): CB 35.591 35.591 36.762 -1.171 RESID 24 (N): H 8.975 8.975 8.824 0.151 RESID 25 (T): N 118.371 118.371 111.403 6.968 RESID 25 (T): HA 4.411 4.411 4.127 0.284 RESID 25 (T): C 175.285 175.285 175.384 -0.099 RESID 25 (T): CA 63.453 63.453 64.004 -0.551 RESID 25 (T): CB 67.150 67.150 68.303 -1.153 RESID 25 (T): H 8.466 8.466 8.053 0.413 RESID 26 (L): N 121.017 121.017 119.411 1.606 RESID 26 (L): HA 4.207 4.207 4.310 -0.103 RESID 26 (L): C 178.243 178.243 177.067 1.176 RESID 26 (L): CA 56.739 56.739 55.515 1.224 RESID 26 (L): CB 41.132 41.132 42.003 -0.871 RESID 26 (L): H 7.583 7.583 7.870 -0.287 RESID 27 (V): N 115.968 115.968 114.226 1.742 RESID 27 (V): HA 4.025 4.025 4.194 -0.169 RESID 27 (V): C 175.199 175.199 175.154 0.045 RESID 27 (V): CA 63.209 63.209 62.553 0.656 RESID 27 (V): CB 35.182 35.182 34.246 0.936 RESID 27 (V): H 6.846 6.846 7.734 -0.888 RESID 28 (V): N 121.753 121.753 121.248 0.505 RESID 28 (V): HA 3.867 3.867 4.021 -0.154 RESID 28 (V): C 174.351 174.351 174.389 -0.038 RESID 28 (V): CA 63.180 63.180 61.457 1.723 RESID 28 (V): CB 32.045 32.045 32.920 -0.875 RESID 28 (V): H 8.389 8.389 7.627 0.762 RESID 29 (K): N 124.108 124.108 121.033 3.075 RESID 29 (K): HA 4.628 4.628 4.624 0.004 RESID 29 (K): C 177.958 177.958 176.102 1.856 RESID 29 (K): CA 53.660 53.660 54.074 -0.414 RESID 29 (K): CB 34.456 34.456 33.913 0.543 RESID 29 (K): H 8.929 8.929 7.756 1.173 RESID 30 (K): N 123.352 123.352 121.353 1.999 RESID 30 (K): HA 3.663 3.663 3.917 -0.254 RESID 30 (K): C 177.638 177.638 178.220 -0.582 RESID 30 (K): CA 61.400 61.400 59.875 1.525 RESID 30 (K): CB 32.656 32.656 32.057 0.599 RESID 30 (K): H 8.994 8.994 8.735 0.259 RESID 31 (S): N 111.491 111.491 109.929 1.562 RESID 31 (S): HA 4.175 4.175 4.674 -0.499 RESID 31 (S): C 177.616 177.616 175.006 2.610 RESID 31 (S): CA 61.402 61.402 59.257 2.145 RESID 31 (S): CB 61.541 61.541 62.829 -1.288 RESID 31 (S): H 8.686 8.686 8.255 0.431 RESID 32 (D): N 122.114 122.114 122.385 -0.271 RESID 32 (D): HA 4.524 4.524 4.760 -0.236 RESID 32 (D): C 178.193 178.193 178.294 -0.101 RESID 32 (D): CA 57.195 57.195 56.267 0.928 RESID 32 (D): CB 41.813 41.813 41.562 0.251 RESID 32 (D): H 7.147 7.147 7.876 -0.729 RESID 33 (V): N 120.064 120.064 120.679 -0.615 RESID 33 (V): HA 3.468 3.468 3.877 -0.409 RESID 33 (V): C 178.623 178.623 176.903 1.720 RESID 33 (V): CA 67.337 67.337 66.211 1.126 RESID 33 (V): CB 31.296 31.296 31.916 -0.620 RESID 33 (V): H 7.939 7.939 8.038 -0.099 RESID 34 (E): N 118.713 118.713 116.686 2.027 RESID 34 (E): HA 3.759 3.759 4.189 -0.430 RESID 34 (E): C 178.700 178.700 176.587 2.113 RESID 34 (E): CA 60.503 60.503 57.523 2.980 RESID 34 (E): CB 29.330 29.330 29.275 0.055 RESID 34 (E): H 8.641 8.641 7.913 0.728 RESID 35 (A): N 121.519 121.519 121.105 0.414 RESID 35 (A): HA 4.150 4.150 4.606 -0.456 RESID 35 (A): C 180.482 180.482 178.045 2.437 RESID 35 (A): CA 55.542 55.542 52.638 2.904 RESID 35 (A): CB 18.057 18.057 20.439 -2.382 RESID 35 (A): H 7.818 7.818 7.653 0.165 RESID 36 (I): N 117.410 117.410 118.035 -0.625 RESID 36 (I): HA 3.668 3.668 4.139 -0.471 RESID 36 (I): C 178.664 178.664 176.367 2.297 RESID 36 (I): CA 64.790 64.790 62.894 1.896 RESID 36 (I): CB 39.785 39.785 39.407 0.378 RESID 36 (I): H 7.778 7.778 7.589 0.189 RESID 37 (F): N 113.502 113.502 116.693 -3.191 RESID 37 (F): HA 4.363 4.363 4.871 -0.508 RESID 37 (F): C 179.622 179.622 177.353 2.269 RESID 37 (F): CA 62.703 62.703 58.522 4.181 RESID 37 (F): CB 37.184 37.184 40.457 -3.273 RESID 37 (F): H 8.587 8.587 7.848 0.739 RESID 38 (S): N 122.010 122.010 115.666 6.344 RESID 38 (S): HA 4.819 4.819 4.711 0.108 RESID 38 (S): C 175.438 175.438 175.607 -0.169 RESID 38 (S): CA 61.462 61.462 59.378 2.084 RESID 38 (S): CB 62.737 62.737 63.184 -0.447 RESID 38 (S): H 8.827 8.827 8.676 0.151 RESID 39 (K): N 119.345 119.345 117.940 1.405 RESID 39 (K): HA 3.967 3.967 4.173 -0.206 RESID 39 (K): C 177.063 177.063 176.462 0.601 RESID 39 (K): CA 58.259 58.259 57.602 0.657 RESID 39 (K): CB 31.562 31.562 31.628 -0.066 RESID 39 (K): H 7.057 7.057 8.041 -0.984 RESID 40 (Y): N 114.420 114.420 118.647 -4.227 RESID 40 (Y): HA 4.281 4.281 4.529 -0.248 RESID 40 (Y): C 174.841 174.841 174.173 0.668 RESID 40 (Y): CA 58.856 58.856 57.385 1.471 RESID 40 (Y): CB 38.361 38.361 40.117 -1.756 RESID 40 (Y): H 6.956 6.956 7.627 -0.671 RESID 41 (G): N 106.506 106.506 104.094 2.412 RESID 41 (G): C 170.572 170.572 172.372 -1.800 RESID 41 (G): CA 44.571 44.571 44.888 -0.317 RESID 41 (G): H 7.430 7.430 7.328 0.102 RESID 42 (K): N 117.771 117.771 121.222 -3.451 RESID 42 (K): HA 4.201 4.201 4.596 -0.395 RESID 42 (K): C 176.535 176.535 176.291 0.244 RESID 42 (K): CA 57.132 57.132 54.560 2.571 RESID 42 (K): CB 32.956 32.956 32.651 0.305 RESID 42 (K): H 8.037 8.037 8.240 -0.203 RESID 43 (I): N 127.134 127.134 127.221 -0.087 RESID 43 (I): HA 4.026 4.026 4.399 -0.373 RESID 43 (I): C 176.992 176.992 176.016 0.976 RESID 43 (I): CA 61.396 61.396 61.935 -0.539 RESID 43 (I): CB 38.867 38.867 38.622 0.245 RESID 43 (I): H 8.720 8.720 8.541 0.179 RESID 44 (V): N 121.988 121.988 121.032 0.956 RESID 44 (V): HA 4.368 4.368 4.493 -0.125 RESID 44 (V): C 176.854 176.854 174.614 2.240 RESID 44 (V): CA 61.885 61.885 60.812 1.073 RESID 44 (V): CB 32.472 32.472 32.881 -0.409 RESID 44 (V): H 8.707 8.707 8.876 -0.169 RESID 45 (G): N 109.497 109.497 106.865 2.632 RESID 45 (G): C 171.265 171.265 171.988 -0.723 RESID 45 (G): CA 45.017 45.017 45.546 -0.529 RESID 45 (G): H 7.541 7.541 7.484 0.057 RESID 46 (C): N 124.565 124.565 117.777 6.788 RESID 46 (C): HA 5.011 5.011 5.283 -0.272 RESID 46 (C): C 172.072 172.072 172.325 -0.253 RESID 46 (C): CA 57.984 57.984 56.840 1.144 RESID 46 (C): CB 28.329 28.329 31.367 -3.038 RESID 46 (C): H 8.983 8.983 9.036 -0.053 RESID 47 (S): N 122.911 122.911 116.004 6.907 RESID 47 (S): HA 4.906 4.906 4.841 0.065 RESID 47 (S): C 171.848 171.848 172.314 -0.466 RESID 47 (S): CA 56.487 56.487 57.069 -0.582 RESID 47 (S): CB 65.679 65.679 65.503 0.176 RESID 47 (S): H 8.568 8.568 8.878 -0.310 RESID 48 (V): N 121.488 121.488 123.138 -1.650 RESID 48 (V): HA 4.142 4.142 4.156 -0.014 RESID 48 (V): C 173.990 173.990 174.165 -0.175 RESID 48 (V): CA 62.247 62.247 61.023 1.224 RESID 48 (V): CB 33.867 33.867 34.869 -1.002 RESID 48 (V): H 8.588 8.588 8.256 0.332 RESID 49 (H): N 130.227 130.227 123.083 7.144 RESID 49 (H): HA 4.409 4.409 4.681 -0.272 RESID 49 (H): C 173.949 173.949 173.492 0.457 RESID 49 (H): CA 54.666 54.666 53.857 0.809 RESID 49 (H): CB 31.118 31.118 32.325 -1.207 RESID 49 (H): H 8.380 8.380 8.623 -0.243 RESID 50 (K): N 121.171 121.171 119.986 1.185 RESID 50 (K): HA 4.434 4.434 3.992 0.442 RESID 50 (K): C 175.527 175.527 177.573 -2.046 RESID 50 (K): CA 55.918 55.918 56.322 -0.404 RESID 50 (K): CB 30.421 30.421 31.985 -1.564 RESID 50 (K): H 7.717 7.717 8.202 -0.485 RESID 51 (G): N 113.993 113.993 112.014 1.979 RESID 51 (G): C 174.252 174.252 172.990 1.262 RESID 51 (G): CA 45.407 45.407 46.464 -1.057 RESID 51 (G): H 9.404 9.404 8.769 0.635 RESID 52 (F): N 112.326 112.326 115.212 -2.886 RESID 52 (F): HA 5.292 5.292 5.581 -0.289 RESID 52 (F): C 171.605 171.605 172.867 -1.262 RESID 52 (F): CA 55.254 55.254 54.316 0.938 RESID 52 (F): CB 41.041 41.041 41.638 -0.597 RESID 52 (F): H 7.006 7.006 7.185 -0.179 RESID 53 (A): N 119.722 119.722 119.811 -0.089 RESID 53 (A): HA 4.808 4.808 4.792 0.016 RESID 53 (A): C 173.029 173.029 174.421 -1.392 RESID 53 (A): CA 50.296 50.296 51.096 -0.800 RESID 53 (A): CB 24.799 24.799 22.499 2.300 RESID 53 (A): H 8.677 8.677 8.626 0.051 RESID 54 (F): N 112.104 112.104 116.088 -3.984 RESID 54 (F): HA 5.580 5.580 5.403 0.177 RESID 54 (F): C 175.794 175.794 174.084 1.710 RESID 54 (F): CA 56.714 56.714 57.204 -0.490 RESID 54 (F): CB 44.286 44.286 44.549 -0.263 RESID 54 (F): H 8.797 8.797 8.939 -0.142 RESID 55 (V): N 118.542 118.542 120.750 -2.208 RESID 55 (V): HA 4.213 4.213 4.441 -0.228 RESID 55 (V): C 172.806 172.806 173.710 -0.904 RESID 55 (V): CA 61.928 61.928 61.273 0.655 RESID 55 (V): CB 34.920 34.920 35.908 -0.988 RESID 55 (V): H 8.295 8.295 8.789 -0.494 RESID 56 (Q): N 128.473 128.473 124.912 3.561 RESID 56 (Q): HA 4.570 4.570 4.791 -0.221 RESID 56 (Q): C 173.893 173.893 174.252 -0.359 RESID 56 (Q): CA 54.264 54.264 53.990 0.274 RESID 56 (Q): CB 32.070 32.070 31.175 0.895 RESID 56 (Q): H 9.263 9.263 8.963 0.300 RESID 57 (Y): N 127.679 127.679 125.235 2.444 RESID 57 (Y): HA 5.287 5.287 5.308 -0.021 RESID 57 (Y): C 175.609 175.609 177.333 -1.724 RESID 57 (Y): CA 58.668 58.668 57.098 1.570 RESID 57 (Y): CB 40.034 40.034 40.208 -0.174 RESID 57 (Y): H 8.928 8.928 8.962 -0.034 RESID 58 (V): N 116.710 116.710 118.848 -2.138 RESID 58 (V): HA 4.115 4.115 3.910 0.205 RESID 58 (V): C 175.859 175.859 175.195 0.664 RESID 58 (V): CA 64.058 64.058 64.338 -0.280 RESID 58 (V): CB 33.013 33.013 32.160 0.854 RESID 58 (V): H 9.479 9.479 8.807 0.672 RESID 59 (N): N 112.455 112.455 112.191 0.264 RESID 59 (N): HA 5.159 5.159 4.846 0.313 RESID 59 (N): C 174.482 174.482 175.265 -0.783 RESID 59 (N): CA 51.942 51.942 51.459 0.483 RESID 59 (N): CB 42.192 42.192 40.219 1.973 RESID 59 (N): H 7.218 7.218 7.557 -0.339 RESID 60 (E): N 124.337 124.337 120.774 3.563 RESID 60 (E): HA 4.319 4.319 4.269 0.050 RESID 60 (E): C 178.201 178.201 177.983 0.218 RESID 60 (E): CA 58.740 58.740 59.401 -0.661 RESID 60 (E): CB 30.357 30.357 29.937 0.420 RESID 60 (E): H 8.808 8.808 8.964 -0.157 RESID 61 (R): N 118.265 118.265 119.966 -1.701 RESID 61 (R): HA 3.997 3.997 4.046 -0.049 RESID 61 (R): C 179.340 179.340 178.635 0.705 RESID 61 (R): CA 59.479 59.479 58.596 0.883 RESID 61 (R): CB 29.354 29.354 29.348 0.006 RESID 61 (R): H 8.630 8.630 7.784 0.846 RESID 62 (N): N 118.081 118.081 118.080 0.001 RESID 62 (N): HA 4.280 4.280 4.278 0.002 RESID 62 (N): C 174.851 174.851 176.815 -1.964 RESID 62 (N): CA 56.452 56.452 56.259 0.193 RESID 62 (N): CB 39.018 39.018 38.322 0.696 RESID 62 (N): H 7.785 7.785 9.013 -1.228 RESID 63 (A): N 119.543 119.543 123.353 -3.810 RESID 63 (A): HA 3.756 3.756 4.487 -0.731 RESID 63 (A): C 178.861 178.861 179.625 -0.764 RESID 63 (A): CA 54.961 54.961 55.174 -0.213 RESID 63 (A): CB 18.540 18.540 18.813 -0.273 RESID 63 (A): H 6.779 6.779 7.449 -0.670 RESID 64 (R): N 114.965 114.965 118.853 -3.888 RESID 64 (R): HA 3.842 3.842 4.090 -0.248 RESID 64 (R): C 179.775 179.775 178.596 1.179 RESID 64 (R): CA 60.190 60.190 58.450 1.740 RESID 64 (R): CB 29.313 29.313 29.650 -0.337 RESID 64 (R): H 8.755 8.755 8.289 0.466 RESID 65 (A): N 123.704 123.704 121.682 2.022 RESID 65 (A): HA 4.130 4.130 4.067 0.063 RESID 65 (A): C 179.560 179.560 178.435 1.125 RESID 65 (A): CA 54.979 54.979 54.802 0.177 RESID 65 (A): CB 17.892 17.892 18.186 -0.294 RESID 65 (A): H 7.823 7.823 7.490 0.333 RESID 66 (A): N 123.797 123.797 119.044 4.753 RESID 66 (A): HA 2.076 2.076 3.689 -1.613 RESID 66 (A): C 179.259 179.259 179.313 -0.054 RESID 66 (A): CA 54.288 54.288 54.102 0.186 RESID 66 (A): CB 19.275 19.275 19.225 0.050 RESID 66 (A): H 7.545 7.545 7.486 0.059 RESID 67 (V): N 116.549 116.549 118.231 -1.682 RESID 67 (V): HA 3.354 3.354 3.827 -0.473 RESID 67 (V): C 177.744 177.744 176.671 1.073 RESID 67 (V): CA 66.533 66.533 66.113 0.420 RESID 67 (V): CB 31.969 31.969 31.724 0.245 RESID 67 (V): H 7.619 7.619 8.446 -0.827 RESID 68 (A): N 118.193 118.193 119.734 -1.541 RESID 68 (A): HA 4.127 4.127 4.430 -0.303 RESID 68 (A): C 180.748 180.748 177.909 2.839 RESID 68 (A): CA 54.361 54.361 52.815 1.546 RESID 68 (A): CB 18.128 18.128 19.306 -1.178 RESID 68 (A): H 7.550 7.550 7.583 -0.033 RESID 69 (G): N 103.773 103.773 106.422 -2.649 RESID 69 (G): C 175.626 175.626 175.428 0.198 RESID 69 (G): CA 46.126 46.126 45.465 0.661 RESID 69 (G): H 8.140 8.140 7.327 0.813 RESID 70 (E): N 114.547 114.547 117.540 -2.993 RESID 70 (E): HA 4.636 4.636 4.456 0.180 RESID 70 (E): C 176.391 176.391 175.176 1.215 RESID 70 (E): CA 55.159 55.159 55.779 -0.619 RESID 70 (E): CB 31.265 31.265 31.603 -0.338 RESID 70 (E): H 7.654 7.654 7.841 -0.187 RESID 71 (D): N 118.202 118.202 120.448 -2.246 RESID 71 (D): HA 4.287 4.287 4.343 -0.056 RESID 71 (D): C 178.698 178.698 177.773 0.925 RESID 71 (D): CA 57.531 57.531 56.116 1.415 RESID 71 (D): CB 41.371 41.371 40.990 0.381 RESID 71 (D): H 8.020 8.020 7.557 0.463 RESID 72 (G): N 114.301 114.301 114.519 -0.218 RESID 72 (G): C 173.791 173.791 173.635 0.156 RESID 72 (G): CA 45.759 45.759 45.230 0.528 RESID 72 (G): H 8.305 8.305 8.434 -0.129 RESID 73 (R): N 121.994 121.994 118.497 3.497 RESID 73 (R): HA 4.195 4.195 4.543 -0.348 RESID 73 (R): C 175.187 175.187 175.058 0.129 RESID 73 (R): CA 56.502 56.502 54.783 1.719 RESID 73 (R): CB 31.252 31.252 31.833 -0.581 RESID 73 (R): H 7.980 7.980 7.727 0.253 RESID 74 (M): N 125.081 125.081 121.997 3.084 RESID 74 (M): HA 4.823 4.823 5.130 -0.307 RESID 74 (M): C 175.726 175.726 175.104 0.622 RESID 74 (M): CA 55.029 55.029 55.222 -0.194 RESID 74 (M): CB 33.092 33.092 34.736 -1.643 RESID 74 (M): H 8.712 8.712 8.438 0.274 RESID 75 (I): N 127.490 127.490 125.329 2.161 RESID 75 (I): HA 4.382 4.382 4.493 -0.111 RESID 75 (I): C 175.276 175.276 175.427 -0.151 RESID 75 (I): CA 59.804 59.804 60.755 -0.951 RESID 75 (I): CB 40.396 40.396 41.297 -0.901 RESID 75 (I): H 8.589 8.589 8.995 -0.406 RESID 76 (A): N 132.147 132.147 130.224 1.923 RESID 76 (A): HA 4.038 4.038 3.999 0.039 RESID 76 (A): C 177.205 177.205 177.515 -0.310 RESID 76 (A): CA 52.934 52.934 54.035 -1.101 RESID 76 (A): CB 17.148 17.148 17.314 -0.166 RESID 76 (A): H 9.547 9.547 8.860 0.687 RESID 77 (G): N 101.695 101.695 102.159 -0.464 RESID 77 (G): C 174.205 174.205 174.491 -0.286 RESID 77 (G): CA 45.763 45.763 44.767 0.997 RESID 77 (G): H 8.445 8.445 8.243 0.202 RESID 78 (Q): N 119.020 119.020 118.888 0.132 RESID 78 (Q): HA 4.729 4.729 4.739 -0.010 RESID 78 (Q): C 174.046 174.046 174.402 -0.356 RESID 78 (Q): CA 54.195 54.195 54.080 0.115 RESID 78 (Q): CB 31.889 31.889 32.644 -0.755 RESID 78 (Q): H 7.720 7.720 8.083 -0.363 RESID 79 (V): N 123.374 123.374 121.683 1.691 RESID 79 (V): HA 4.012 4.012 5.042 -1.030 RESID 79 (V): C 176.347 176.347 175.639 0.708 RESID 79 (V): CA 62.655 62.655 61.111 1.544 RESID 79 (V): CB 32.084 32.084 32.866 -0.782 RESID 79 (V): H 8.532 8.532 8.375 0.157 RESID 80 (L): N 128.569 128.569 122.558 6.011 RESID 80 (L): HA 4.287 4.287 4.945 -0.658 RESID 80 (L): C 176.521 176.521 175.341 1.180 RESID 80 (L): CA 56.063 56.063 51.956 4.107 RESID 80 (L): CB 42.821 42.821 43.051 -0.230 RESID 80 (L): H 9.014 9.014 8.136 0.878 RESID 81 (D): N 124.359 124.359 122.138 2.221 RESID 81 (D): HA 5.225 5.225 5.048 0.177 RESID 81 (D): C 174.659 174.659 175.200 -0.541 RESID 81 (D): CA 52.955 52.955 52.951 0.004 RESID 81 (D): CB 42.672 42.672 41.862 0.810 RESID 81 (D): H 7.850 7.850 8.301 -0.451 RESID 82 (I): N 123.155 123.155 126.708 -3.553 RESID 82 (I): HA 5.402 5.402 5.016 0.386 RESID 82 (I): C 174.520 174.520 174.855 -0.335 RESID 82 (I): CA 59.232 59.232 60.134 -0.902 RESID 82 (I): CB 40.963 40.963 40.502 0.462 RESID 82 (I): H 9.086 9.086 8.697 0.389 RESID 83 (N): N 116.417 116.417 120.358 -3.941 RESID 83 (N): HA 4.847 4.847 4.962 -0.115 RESID 83 (N): C 174.565 174.565 173.346 1.219 RESID 83 (N): CA 53.048 53.048 51.690 1.358 RESID 83 (N): CB 43.110 43.110 40.832 2.278 RESID 83 (N): H 8.495 8.495 8.352 0.143 RESID 84 (L): N 123.786 123.786 120.617 3.169 RESID 84 (L): HA 4.722 4.722 4.529 0.193 RESID 84 (L): C 180.968 180.968 178.698 2.270 RESID 84 (L): CA 56.300 56.300 56.186 0.114 RESID 84 (L): CB 41.316 41.316 43.157 -1.841 RESID 84 (L): H 9.427 9.427 8.931 0.496 RESID 85 (A): N 127.571 127.571 128.062 -0.491 RESID 85 (A): HA 4.048 4.048 4.350 -0.302 RESID 85 (A): C 177.931 177.931 176.805 1.126 RESID 85 (A): CA 56.296 56.296 54.400 1.896 RESID 85 (A): CB 17.953 17.953 19.067 -1.114 RESID 85 (A): H 9.295 9.295 8.300 0.995 RESID 86 (A): N 115.985 115.985 117.879 -1.894 RESID 86 (A): HA 4.411 4.411 4.417 -0.006 RESID 86 (A): C 176.152 176.152 176.621 -0.469 RESID 86 (A): CA 51.772 51.772 51.958 -0.186 RESID 86 (A): CB 19.325 19.325 19.591 -0.266 RESID 86 (A): H 8.657 8.657 8.121 0.536 RESID 87 (E): N 118.975 118.975 119.642 -0.667 RESID 87 (E): HA 4.735 4.735 4.635 0.100 RESID 87 (E): C 171.676 171.676 173.866 -2.190 RESID 87 (E): CA 53.148 53.148 53.266 -0.118 RESID 87 (E): CB 29.916 29.916 30.126 -0.210 RESID 87 (E): H 7.913 7.913 7.948 -0.035 RESID 88 (P): HA 4.347 4.347 4.497 -0.150 RESID 88 (P): C 177.303 177.303 176.486 0.817 RESID 88 (P): CA 62.878 62.878 62.932 -0.055 RESID 88 (P): CB 31.902 31.902 32.389 -0.487 RESID 89 (K): N 121.335 121.335 120.692 0.643 RESID 89 (K): HA 4.240 4.240 4.440 -0.200 RESID 89 (K): C 177.689 177.689 175.729 1.960 RESID 89 (K): CA 56.751 56.751 56.549 0.202 RESID 89 (K): CB 33.436 33.436 33.115 0.321 RESID 89 (K): H 8.020 8.020 8.741 -0.721 RESID 90 (V): N 120.786 120.786 121.026 -0.240 RESID 90 (V): HA 3.922 3.922 4.354 -0.432 RESID 90 (V): C 176.169 176.169 175.804 0.365 RESID 90 (V): CA 63.298 63.298 61.179 2.119 RESID 90 (V): CB 32.267 32.267 33.704 -1.437 RESID 90 (V): H 8.232 8.232 7.713 0.519 RESID 91 (N): N 119.214 119.214 119.880 -0.666 RESID 91 (N): HA 4.659 4.659 4.675 -0.016 RESID 91 (N): C 175.172 175.172 175.512 -0.340 RESID 91 (N): CA 53.028 53.028 53.264 -0.236 RESID 91 (N): CB 38.169 38.169 38.477 -0.308 RESID 91 (N): H 8.453 8.453 8.526 -0.073 RESID 92 (R): N 120.709 120.709 117.543 3.166 RESID 92 (R): HA 4.254 4.254 4.117 0.137 RESID 92 (R): C 176.991 176.991 176.234 0.757 RESID 92 (R): CA 56.500 56.500 56.694 -0.194 RESID 92 (R): CB 30.607 30.607 28.544 2.063 RESID 92 (R): H 7.925 7.925 8.232 -0.307 RESID 93 (G): N 110.299 110.299 105.633 4.666 RESID 93 (G): C 174.245 174.245 174.379 -0.134 RESID 93 (G): CA 45.416 45.416 44.899 0.517 RESID 93 (G): H 8.593 8.593 8.602 -0.009 RESID 94 (K): N 120.781 120.781 118.784 1.997 RESID 94 (K): HA 4.294 4.294 3.844 0.450 RESID 94 (K): C 176.524 176.524 175.811 0.713 RESID 94 (K): CA 56.107 56.107 58.528 -2.421 RESID 94 (K): CB 33.140 33.140 31.356 1.784 RESID 94 (K): H 8.126 8.126 7.942 0.184 RESID 95 (A): N 125.012 125.012 121.452 3.560 RESID 95 (A): HA 4.299 4.299 4.556 -0.257 RESID 95 (A): C 178.324 178.324 177.661 0.663 RESID 95 (A): CA 52.801 52.801 52.027 0.774 RESID 95 (A): CB 19.178 19.178 20.602 -1.424 RESID 95 (A): H 8.435 8.435 8.138 0.297 RESID 96 (G): N 108.312 108.312 107.506 0.806 RESID 96 (G): C 174.095 174.095 174.581 -0.486 RESID 96 (G): CA 45.282 45.282 46.095 -0.813 RESID 96 (G): H 8.414 8.414 8.327 0.087 RESID 97 (V): N 119.818 119.818 119.369 0.449 RESID 97 (V): HA 4.072 4.072 3.871 0.201 RESID 97 (V): C 176.155 176.155 176.423 -0.268 RESID 97 (V): CA 62.344 62.344 64.231 -1.887 RESID 97 (V): CB 32.757 32.757 31.750 1.007 RESID 97 (V): H 7.919 7.919 8.095 -0.176 RESID 98 (K): N 125.912 125.912 119.882 6.030 RESID 98 (K): HA 4.333 4.333 4.436 -0.103 RESID 98 (K): C 176.426 176.426 176.187 0.239 RESID 98 (K): CA 56.169 56.169 55.346 0.822 RESID 98 (K): CB 33.048 33.048 33.210 -0.162 RESID 98 (K): H 8.466 8.466 7.744 0.722 RESID 99 (R): N 123.544 123.544 119.571 3.973 RESID 99 (R): HA 4.369 4.369 4.318 0.051 RESID 99 (R): C 176.230 176.230 176.507 -0.277 RESID 99 (R): CA 55.994 55.994 56.066 -0.072 RESID 99 (R): CB 31.164 31.164 31.090 0.073 RESID 99 (R): H 8.468 8.468 8.649 -0.181 RESID 100 (S): N 117.781 117.781 115.759 2.022 RESID 100 (S): HA 4.452 4.452 4.393 0.059 RESID 100 (S): C 174.555 174.555 176.215 -1.660 RESID 100 (S): CA 58.036 58.036 58.087 -0.052 RESID 100 (S): CB 64.139 64.139 63.907 0.232 RESID 100 (S): H 8.507 8.507 8.754 -0.247 RESID 101 (A): N 126.090 126.090 127.857 -1.767 RESID 101 (A): HA 4.270 4.270 4.153 0.117 RESID 101 (A): C 178.046 178.046 177.448 0.598 RESID 101 (A): CA 53.270 53.270 53.963 -0.693 RESID 101 (A): CB 19.032 19.032 18.546 0.486 RESID 101 (A): H 8.529 8.529 8.855 -0.326 RESID 102 (A): N 121.750 121.750 119.385 2.365 RESID 102 (A): HA 4.227 4.227 4.457 -0.230 RESID 102 (A): C 178.253 178.253 177.842 0.411 RESID 102 (A): CA 52.995 52.995 52.607 0.388 RESID 102 (A): CB 19.078 19.078 20.016 -0.938 RESID 102 (A): H 8.219 8.219 7.494 0.725 RESID 103 (E): N 118.819 118.819 117.322 1.497 RESID 103 (E): HA 4.202 4.202 4.518 -0.316 RESID 103 (E): C 176.515 176.515 176.152 0.363 RESID 103 (E): CA 56.669 56.669 55.724 0.945 RESID 103 (E): CB 30.162 30.162 30.226 -0.064 RESID 103 (E): H 8.100 8.100 7.668 0.432 RESID 104 (M): N 120.178 120.178 118.703 1.475 RESID 104 (M): HA 4.332 4.332 4.068 0.264 RESID 104 (M): C 175.861 175.861 175.495 0.366 RESID 104 (M): CA 55.869 55.869 56.693 -0.824 RESID 104 (M): CB 32.993 32.993 32.444 0.549 RESID 104 (M): H 8.086 8.086 7.863 0.223 RESID 105 (Y): N 120.369 120.369 115.308 5.061 RESID 105 (Y): HA 4.652 4.652 4.681 -0.029 RESID 105 (Y): C 175.318 175.318 176.003 -0.685 RESID 105 (Y): CA 57.585 57.585 57.169 0.416 RESID 105 (Y): CB 38.891 38.891 39.159 -0.268 RESID 105 (Y): H 8.137 8.137 7.553 0.584 N HA C CA CB H RESID 4 (N): 1.517 0.087 2.191 0.575 -0.260 0.158 RESID 5 (V): 2.500 -0.507 1.861 4.362 -2.886 0.714 RESID 6 (T): 2.409 0.119 1.283 -0.781 0.379 0.878 RESID 7 (N): 3.153 0.029 1.101 -0.690 0.177 0.106 RESID 8 (K): -0.113 0.029 2.498 1.657 -0.506 0.279 RESID 9 (T): -0.701 0.067 0.739 0.026 -0.226 0.447 RESID 10 (D): -2.988 0.069 -2.829 -1.009 -1.911 -0.034 RESID 11 (P): ----- -0.247 1.908 1.442 0.135 ----- RESID 12 (R): 0.707 -0.653 2.915 2.334 -0.978 -0.136 RESID 13 (S): 2.724 -0.425 -0.007 0.321 -1.107 0.075 RESID 14 (M): 3.816 -0.252 3.133 1.416 -1.453 0.452 RESID 15 (N): 2.823 -0.295 -4.100 0.972 -1.113 0.397 RESID 16 (S): -10.625 -0.150 -1.456 -2.601 0.076 -0.690 RESID 17 (R): 2.276 0.473 0.027 -0.530 -0.956 -0.112 RESID 18 (V): -0.397 0.218 0.705 -0.355 0.697 0.307 RESID 19 (F): -3.078 -0.004 -1.320 1.429 -1.277 0.261 RESID 20 (I): 1.007 -0.327 -0.855 -0.561 -0.597 0.321 RESID 21 (G): 1.695 ----- -0.473 1.006 ----- 0.050 RESID 22 (N): 0.056 0.133 -0.390 -0.588 0.670 -1.261 RESID 23 (L): 0.169 -0.369 -0.678 -2.395 1.207 -0.307 RESID 24 (N): 0.259 0.372 -0.035 -1.432 -1.171 0.151 RESID 25 (T): 6.968 0.284 -0.099 -0.551 -1.153 0.413 RESID 26 (L): 1.606 -0.103 1.176 1.224 -0.871 -0.287 RESID 27 (V): 1.742 -0.169 0.045 0.656 0.936 -0.888 RESID 28 (V): 0.505 -0.154 -0.038 1.723 -0.875 0.762 RESID 29 (K): 3.075 0.004 1.856 -0.414 0.543 1.173 RESID 30 (K): 1.999 -0.254 -0.582 1.525 0.599 0.259 RESID 31 (S): 1.562 -0.499 2.610 2.145 -1.288 0.431 RESID 32 (D): -0.271 -0.236 -0.101 0.928 0.251 -0.729 RESID 33 (V): -0.615 -0.409 1.720 1.126 -0.620 -0.099 RESID 34 (E): 2.027 -0.430 2.113 2.980 0.055 0.728 RESID 35 (A): 0.414 -0.456 2.437 2.904 -2.382 0.165 RESID 36 (I): -0.625 -0.471 2.297 1.896 0.378 0.189 RESID 37 (F): -3.191 -0.508 2.269 4.181 -3.273 0.739 RESID 38 (S): 6.344 0.108 -0.169 2.084 -0.447 0.151 RESID 39 (K): 1.405 -0.206 0.601 0.657 -0.066 -0.984 RESID 40 (Y): -4.227 -0.248 0.668 1.471 -1.756 -0.671 RESID 41 (G): 2.412 ----- -1.800 -0.317 ----- 0.102 RESID 42 (K): -3.451 -0.395 0.244 2.571 0.305 -0.203 RESID 43 (I): -0.087 -0.373 0.976 -0.539 0.245 0.179 RESID 44 (V): 0.956 -0.125 2.240 1.073 -0.409 -0.169 RESID 45 (G): 2.632 ----- -0.723 -0.529 ----- 0.057 RESID 46 (C): 6.788 -0.272 -0.253 1.144 -3.038 -0.053 RESID 47 (S): 6.907 0.065 -0.466 -0.582 0.176 -0.310 RESID 48 (V): -1.650 -0.014 -0.175 1.224 -1.002 0.332 RESID 49 (H): 7.144 -0.272 0.457 0.809 -1.207 -0.243 RESID 50 (K): 1.185 0.442 -2.046 -0.404 -1.564 -0.485 RESID 51 (G): 1.979 ----- 1.262 -1.057 ----- 0.635 RESID 52 (F): -2.886 -0.289 -1.262 0.938 -0.597 -0.179 RESID 53 (A): -0.089 0.016 -1.392 -0.800 2.300 0.051 RESID 54 (F): -3.984 0.177 1.710 -0.490 -0.263 -0.142 RESID 55 (V): -2.208 -0.228 -0.904 0.655 -0.988 -0.494 RESID 56 (Q): 3.561 -0.221 -0.359 0.274 0.895 0.300 RESID 57 (Y): 2.444 -0.021 -1.724 1.570 -0.174 -0.034 RESID 58 (V): -2.138 0.205 0.664 -0.280 0.854 0.672 RESID 59 (N): 0.264 0.313 -0.783 0.483 1.973 -0.339 RESID 60 (E): 3.563 0.050 0.218 -0.661 0.420 -0.157 RESID 61 (R): -1.701 -0.049 0.705 0.883 0.006 0.846 RESID 62 (N): 0.001 0.002 -1.964 0.193 0.696 -1.228 RESID 63 (A): -3.810 -0.731 -0.764 -0.213 -0.273 -0.670 RESID 64 (R): -3.888 -0.248 1.179 1.740 -0.337 0.466 RESID 65 (A): 2.022 0.063 1.125 0.177 -0.294 0.333 RESID 66 (A): 4.753 -1.613 -0.054 0.186 0.050 0.059 RESID 67 (V): -1.682 -0.473 1.073 0.420 0.245 -0.827 RESID 68 (A): -1.541 -0.303 2.839 1.546 -1.178 -0.033 RESID 69 (G): -2.649 ----- 0.198 0.661 ----- 0.813 RESID 70 (E): -2.993 0.180 1.215 -0.619 -0.338 -0.187 RESID 71 (D): -2.246 -0.056 0.925 1.415 0.381 0.463 RESID 72 (G): -0.218 ----- 0.156 0.528 ----- -0.129 RESID 73 (R): 3.497 -0.348 0.129 1.719 -0.581 0.253 RESID 74 (M): 3.084 -0.307 0.622 -0.194 -1.643 0.274 RESID 75 (I): 2.161 -0.111 -0.151 -0.951 -0.901 -0.406 RESID 76 (A): 1.923 0.039 -0.310 -1.101 -0.166 0.687 RESID 77 (G): -0.464 ----- -0.286 0.997 ----- 0.202 RESID 78 (Q): 0.132 -0.010 -0.356 0.115 -0.755 -0.363 RESID 79 (V): 1.691 -1.030 0.708 1.544 -0.782 0.157 RESID 80 (L): 6.011 -0.658 1.180 4.107 -0.230 0.878 RESID 81 (D): 2.221 0.177 -0.541 0.004 0.810 -0.451 RESID 82 (I): -3.553 0.386 -0.335 -0.902 0.462 0.389 RESID 83 (N): -3.941 -0.115 1.219 1.358 2.278 0.143 RESID 84 (L): 3.169 0.193 2.270 0.114 -1.841 0.496 RESID 85 (A): -0.491 -0.302 1.126 1.896 -1.114 0.995 RESID 86 (A): -1.894 -0.006 -0.469 -0.186 -0.266 0.536 RESID 87 (E): -0.667 0.100 -2.190 -0.118 -0.210 -0.035 RESID 88 (P): ----- -0.150 0.817 -0.055 -0.487 ----- RESID 89 (K): 0.643 -0.200 1.960 0.202 0.321 -0.721 RESID 90 (V): -0.240 -0.432 0.365 2.119 -1.437 0.519 RESID 91 (N): -0.666 -0.016 -0.340 -0.236 -0.308 -0.073 RESID 92 (R): 3.166 0.137 0.757 -0.194 2.063 -0.307 RESID 93 (G): 4.666 ----- -0.134 0.517 ----- -0.009 RESID 94 (K): 1.997 0.450 0.713 -2.421 1.784 0.184 RESID 95 (A): 3.560 -0.257 0.663 0.774 -1.424 0.297 RESID 96 (G): 0.806 ----- -0.486 -0.813 ----- 0.087 RESID 97 (V): 0.449 0.201 -0.268 -1.887 1.007 -0.176 RESID 98 (K): 6.030 -0.103 0.239 0.822 -0.162 0.722 RESID 99 (R): 3.973 0.051 -0.277 -0.072 0.073 -0.181 RESID 100 (S): 2.022 0.059 -1.660 -0.052 0.232 -0.247 RESID 101 (A): -1.767 0.117 0.598 -0.693 0.486 -0.326 RESID 102 (A): 2.365 -0.230 0.411 0.388 -0.938 0.725 RESID 103 (E): 1.497 -0.316 0.363 0.945 -0.064 0.432 RESID 104 (M): 1.475 0.264 0.366 -0.824 0.549 0.223 RESID 105 (Y): 5.061 -0.029 -0.685 0.416 -0.268 0.584 DATA CS_STAT_INFO N RMS: 3.054 ppm Count: 100 Average Difference: -0.832 +/- 2.953 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 112 Average Difference: 0.069 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 1.329 ppm Count: 103 Average Difference: -0.295 +/- 1.302 ppm DATA CS_STAT_INFO CA RMS: 1.366 ppm Count: 103 Average Difference: -0.471 +/- 1.288 ppm DATA CS_STAT_INFO CB RMS: 1.086 ppm Count: 94 Average Difference: 0.292 +/- 1.052 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 100 Average Difference: -0.083 +/- 0.485 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.564 4.564 4.636 -0.072 RESID 3 (S): C 173.407 173.407 174.787 -1.380 RESID 3 (S): CA 58.309 58.309 56.347 1.962 RESID 3 (S): CB 63.980 63.980 63.887 0.093 RESID 4 (N): N 120.204 120.204 118.754 1.450 RESID 4 (N): HA 5.217 5.217 5.159 0.058 RESID 4 (N): C 176.242 176.242 174.162 2.080 RESID 4 (N): CA 53.035 53.035 52.058 0.977 RESID 4 (N): CB 38.715 38.715 38.369 0.346 RESID 4 (N): H 8.783 8.783 8.566 0.217 RESID 5 (V): N 122.598 122.598 119.444 3.154 RESID 5 (V): HA 3.770 3.770 4.275 -0.505 RESID 5 (V): C 177.222 177.222 174.695 2.527 RESID 5 (V): CA 65.806 65.806 61.099 4.707 RESID 5 (V): CB 30.855 30.855 35.302 -4.447 RESID 5 (V): H 8.326 8.326 7.404 0.922 RESID 6 (T): N 118.450 118.450 118.075 0.375 RESID 6 (T): HA 4.682 4.682 4.524 0.158 RESID 6 (T): C 174.349 174.349 173.590 0.759 RESID 6 (T): CA 60.542 60.542 62.708 -2.166 RESID 6 (T): CB 69.771 69.771 69.682 0.089 RESID 6 (T): H 9.391 9.391 8.246 1.145 RESID 7 (N): N 120.847 120.847 118.706 2.141 RESID 7 (N): HA 4.555 4.555 4.442 0.113 RESID 7 (N): C 176.863 176.863 175.590 1.273 RESID 7 (N): CA 51.909 51.909 52.101 -0.192 RESID 7 (N): CB 38.059 38.059 36.981 1.078 RESID 7 (N): H 7.970 7.970 8.122 -0.152 RESID 8 (K): N 121.736 121.736 121.266 0.470 RESID 8 (K): HA 4.254 4.254 4.274 -0.020 RESID 8 (K): C 180.141 180.141 176.948 3.193 RESID 8 (K): CA 58.221 58.221 56.440 1.781 RESID 8 (K): CB 32.290 32.290 32.995 -0.704 RESID 8 (K): H 8.577 8.577 7.899 0.678 RESID 9 (T): N 110.800 110.800 109.427 1.373 RESID 9 (T): HA 4.467 4.467 4.452 0.015 RESID 9 (T): C 174.484 174.484 173.388 1.096 RESID 9 (T): CA 61.242 61.242 61.427 -0.185 RESID 9 (T): CB 69.009 69.009 69.582 -0.572 RESID 9 (T): H 8.695 8.695 8.339 0.356 RESID 10 (D): N 120.937 120.937 124.109 -3.172 RESID 10 (D): HA 4.823 4.823 4.888 -0.065 RESID 10 (D): C 173.945 173.945 176.174 -2.229 RESID 10 (D): CA 52.486 52.486 53.932 -1.446 RESID 10 (D): CB 39.550 39.550 41.633 -2.083 RESID 10 (D): H 7.908 7.908 7.860 0.048 RESID 11 (P): HA 4.150 4.150 4.361 -0.211 RESID 11 (P): C 178.420 178.420 176.151 2.269 RESID 11 (P): CA 66.213 66.213 65.069 1.144 RESID 11 (P): CB 32.155 32.155 31.930 0.224 RESID 12 (R): N 116.349 116.349 112.611 3.738 RESID 12 (R): HA 4.095 4.095 4.706 -0.611 RESID 12 (R): C 180.445 180.445 176.030 4.415 RESID 12 (R): CA 59.571 59.571 55.914 3.657 RESID 12 (R): CB 29.235 29.235 29.136 0.099 RESID 12 (R): H 7.944 7.944 7.911 0.033 RESID 13 (S): N 119.401 119.401 115.584 3.817 RESID 13 (S): HA 4.053 4.053 4.638 -0.585 RESID 13 (S): C 175.325 175.325 175.402 -0.077 RESID 13 (S): CA 61.500 61.500 59.768 1.732 RESID 13 (S): CB 61.798 61.798 63.899 -2.101 RESID 13 (S): H 8.152 8.152 7.612 0.540 RESID 14 (M): N 120.254 120.254 117.478 2.776 RESID 14 (M): HA 4.090 4.090 4.298 -0.208 RESID 14 (M): C 178.575 178.575 176.051 2.524 RESID 14 (M): CA 58.317 58.317 56.934 1.383 RESID 14 (M): CB 31.466 31.466 32.452 -0.986 RESID 14 (M): H 8.241 8.241 7.852 0.389 RESID 15 (N): N 115.299 115.299 110.727 4.572 RESID 15 (N): HA 4.626 4.626 4.822 -0.196 RESID 15 (N): C 172.554 172.554 175.944 -3.390 RESID 15 (N): CA 54.060 54.060 53.196 0.864 RESID 15 (N): CB 38.796 38.796 39.130 -0.334 RESID 15 (N): H 7.962 7.962 8.298 -0.336 RESID 16 (S): N 106.079 106.079 113.328 -7.249 RESID 16 (S): HA 4.500 4.500 4.723 -0.223 RESID 16 (S): C 172.120 172.120 173.771 -1.651 RESID 16 (S): CA 56.814 56.814 58.221 -1.407 RESID 16 (S): CB 63.439 63.439 63.782 -0.343 RESID 16 (S): H 7.249 7.249 7.771 -0.522 RESID 17 (R): N 123.335 123.335 121.280 2.055 RESID 17 (R): HA 5.585 5.585 5.176 0.409 RESID 17 (R): C 174.490 174.490 174.493 -0.003 RESID 17 (R): CA 54.364 54.364 54.997 -0.633 RESID 17 (R): CB 32.858 32.858 34.312 -1.454 RESID 17 (R): H 7.400 7.400 7.634 -0.234 RESID 18 (V): N 122.241 122.241 121.752 0.489 RESID 18 (V): HA 4.717 4.717 4.667 0.050 RESID 18 (V): C 174.862 174.862 174.482 0.380 RESID 18 (V): CA 60.723 60.723 61.549 -0.826 RESID 18 (V): CB 34.281 34.281 33.879 0.402 RESID 18 (V): H 9.264 9.264 8.919 0.345 RESID 19 (F): N 125.933 125.933 128.641 -2.708 RESID 19 (F): HA 4.466 4.466 4.316 0.150 RESID 19 (F): C 171.966 171.966 173.435 -1.469 RESID 19 (F): CA 57.123 57.123 54.983 2.140 RESID 19 (F): CB 40.945 40.945 42.148 -1.203 RESID 19 (F): H 9.162 9.162 9.272 -0.110 RESID 20 (I): N 126.425 126.425 126.518 -0.093 RESID 20 (I): HA 3.869 3.869 4.253 -0.384 RESID 20 (I): C 173.048 173.048 173.875 -0.827 RESID 20 (I): CA 59.330 59.330 59.989 -0.659 RESID 20 (I): CB 39.035 39.035 39.855 -0.820 RESID 20 (I): H 7.723 7.723 7.789 -0.066 RESID 21 (G): N 113.255 113.255 111.772 1.483 RESID 21 (G): C 173.768 173.768 173.971 -0.203 RESID 21 (G): CA 43.930 43.930 42.739 1.192 RESID 21 (G): H 8.498 8.498 8.443 0.055 RESID 22 (N): N 116.172 116.172 115.931 0.241 RESID 22 (N): HA 4.429 4.429 4.260 0.169 RESID 22 (N): C 174.204 174.204 174.742 -0.538 RESID 22 (N): CA 53.518 53.518 54.499 -0.981 RESID 22 (N): CB 38.775 38.775 38.425 0.350 RESID 22 (N): H 7.227 7.227 8.455 -1.228 RESID 23 (L): N 119.429 119.429 119.348 0.081 RESID 23 (L): HA 3.943 3.943 4.223 -0.280 RESID 23 (L): C 176.550 176.550 175.313 1.237 RESID 23 (L): CA 52.577 52.577 54.884 -2.307 RESID 23 (L): CB 44.368 44.368 42.932 1.435 RESID 23 (L): H 7.110 7.110 7.279 -0.169 RESID 24 (N): N 122.292 122.292 120.819 1.473 RESID 24 (N): HA 5.072 5.072 4.688 0.384 RESID 24 (N): C 175.830 175.830 175.181 0.649 RESID 24 (N): CA 51.501 51.501 53.791 -2.290 RESID 24 (N): CB 35.591 35.591 39.299 -3.708 RESID 24 (N): H 8.975 8.975 8.892 0.083 RESID 25 (T): N 118.371 118.371 115.152 3.219 RESID 25 (T): HA 4.411 4.411 4.509 -0.098 RESID 25 (T): C 175.285 175.285 175.251 0.034 RESID 25 (T): CA 63.453 63.453 60.795 2.658 RESID 25 (T): CB 67.150 67.150 69.380 -2.230 RESID 25 (T): H 8.466 8.466 8.336 0.130 RESID 26 (L): N 121.017 121.017 120.485 0.532 RESID 26 (L): HA 4.207 4.207 4.464 -0.257 RESID 26 (L): C 178.243 178.243 177.308 0.935 RESID 26 (L): CA 56.739 56.739 56.193 0.546 RESID 26 (L): CB 41.132 41.132 42.517 -1.385 RESID 26 (L): H 7.583 7.583 7.771 -0.188 RESID 27 (V): N 115.968 115.968 114.713 1.255 RESID 27 (V): HA 4.025 4.025 4.309 -0.284 RESID 27 (V): C 175.199 175.199 175.220 -0.021 RESID 27 (V): CA 63.209 63.209 62.429 0.780 RESID 27 (V): CB 35.182 35.182 33.699 1.483 RESID 27 (V): H 6.846 6.846 7.644 -0.798 RESID 28 (V): N 121.753 121.753 121.180 0.573 RESID 28 (V): HA 3.867 3.867 3.921 -0.054 RESID 28 (V): C 174.351 174.351 174.402 -0.051 RESID 28 (V): CA 63.180 63.180 62.426 0.754 RESID 28 (V): CB 32.045 32.045 32.985 -0.940 RESID 28 (V): H 8.389 8.389 7.476 0.913 RESID 29 (K): N 124.108 124.108 121.324 2.784 RESID 29 (K): HA 4.628 4.628 4.532 0.096 RESID 29 (K): C 177.958 177.958 176.667 1.291 RESID 29 (K): CA 53.660 53.660 53.684 -0.024 RESID 29 (K): CB 34.456 34.456 34.598 -0.142 RESID 29 (K): H 8.929 8.929 8.007 0.922 RESID 30 (K): N 123.352 123.352 121.935 1.417 RESID 30 (K): HA 3.663 3.663 3.934 -0.271 RESID 30 (K): C 177.638 177.638 178.370 -0.732 RESID 30 (K): CA 61.400 61.400 58.774 2.626 RESID 30 (K): CB 32.656 32.656 31.659 0.997 RESID 30 (K): H 8.994 8.994 8.721 0.273 RESID 31 (S): N 111.491 111.491 112.831 -1.340 RESID 31 (S): HA 4.175 4.175 4.393 -0.218 RESID 31 (S): C 177.616 177.616 174.939 2.677 RESID 31 (S): CA 61.402 61.402 59.766 1.636 RESID 31 (S): CB 61.541 61.541 63.033 -1.492 RESID 31 (S): H 8.686 8.686 8.297 0.389 RESID 32 (D): N 122.114 122.114 122.478 -0.364 RESID 32 (D): HA 4.524 4.524 4.719 -0.195 RESID 32 (D): C 178.193 178.193 178.377 -0.184 RESID 32 (D): CA 57.195 57.195 56.642 0.553 RESID 32 (D): CB 41.813 41.813 41.344 0.469 RESID 32 (D): H 7.147 7.147 7.881 -0.734 RESID 33 (V): N 120.064 120.064 120.308 -0.244 RESID 33 (V): HA 3.468 3.468 3.853 -0.385 RESID 33 (V): C 178.623 178.623 176.923 1.700 RESID 33 (V): CA 67.337 67.337 66.405 0.932 RESID 33 (V): CB 31.296 31.296 31.823 -0.527 RESID 33 (V): H 7.939 7.939 7.767 0.172 RESID 34 (E): N 118.713 118.713 116.220 2.493 RESID 34 (E): HA 3.759 3.759 4.162 -0.403 RESID 34 (E): C 178.700 178.700 176.241 2.459 RESID 34 (E): CA 60.503 60.503 57.553 2.950 RESID 34 (E): CB 29.330 29.330 29.219 0.111 RESID 34 (E): H 8.641 8.641 7.780 0.861 RESID 35 (A): N 121.519 121.519 120.284 1.235 RESID 35 (A): HA 4.150 4.150 4.537 -0.387 RESID 35 (A): C 180.482 180.482 178.228 2.254 RESID 35 (A): CA 55.542 55.542 52.844 2.698 RESID 35 (A): CB 18.057 18.057 20.168 -2.111 RESID 35 (A): H 7.818 7.818 7.697 0.121 RESID 36 (I): N 117.410 117.410 117.978 -0.568 RESID 36 (I): HA 3.668 3.668 4.143 -0.475 RESID 36 (I): C 178.664 178.664 176.401 2.263 RESID 36 (I): CA 64.790 64.790 62.914 1.876 RESID 36 (I): CB 39.785 39.785 39.423 0.362 RESID 36 (I): H 7.778 7.778 7.629 0.149 RESID 37 (F): N 113.502 113.502 117.027 -3.525 RESID 37 (F): HA 4.363 4.363 4.852 -0.489 RESID 37 (F): C 179.622 179.622 177.249 2.373 RESID 37 (F): CA 62.703 62.703 58.548 4.155 RESID 37 (F): CB 37.184 37.184 40.532 -3.348 RESID 37 (F): H 8.587 8.587 7.806 0.781 RESID 38 (S): N 122.010 122.010 115.499 6.511 RESID 38 (S): HA 4.819 4.819 4.715 0.104 RESID 38 (S): C 175.438 175.438 175.473 -0.035 RESID 38 (S): CA 61.462 61.462 59.629 1.833 RESID 38 (S): CB 62.737 62.737 62.829 -0.092 RESID 38 (S): H 8.827 8.827 8.669 0.158 RESID 39 (K): N 119.345 119.345 117.632 1.713 RESID 39 (K): HA 3.967 3.967 4.183 -0.216 RESID 39 (K): C 177.063 177.063 176.471 0.592 RESID 39 (K): CA 58.259 58.259 57.608 0.651 RESID 39 (K): CB 31.562 31.562 31.902 -0.340 RESID 39 (K): H 7.057 7.057 8.080 -1.023 RESID 40 (Y): N 114.420 114.420 119.166 -4.746 RESID 40 (Y): HA 4.281 4.281 4.584 -0.303 RESID 40 (Y): C 174.841 174.841 174.390 0.451 RESID 40 (Y): CA 58.856 58.856 57.399 1.457 RESID 40 (Y): CB 38.361 38.361 40.275 -1.914 RESID 40 (Y): H 6.956 6.956 7.635 -0.679 RESID 41 (G): N 106.506 106.506 105.292 1.214 RESID 41 (G): C 170.572 170.572 172.150 -1.578 RESID 41 (G): CA 44.571 44.571 45.339 -0.768 RESID 41 (G): H 7.430 7.430 7.424 0.006 RESID 42 (K): N 117.771 117.771 121.272 -3.501 RESID 42 (K): HA 4.201 4.201 4.571 -0.370 RESID 42 (K): C 176.535 176.535 176.324 0.211 RESID 42 (K): CA 57.132 57.132 54.640 2.492 RESID 42 (K): CB 32.956 32.956 32.570 0.386 RESID 42 (K): H 8.037 8.037 8.311 -0.274 RESID 43 (I): N 127.134 127.134 127.277 -0.143 RESID 43 (I): HA 4.026 4.026 4.329 -0.303 RESID 43 (I): C 176.992 176.992 176.046 0.946 RESID 43 (I): CA 61.396 61.396 62.022 -0.626 RESID 43 (I): CB 38.867 38.867 38.496 0.371 RESID 43 (I): H 8.720 8.720 8.501 0.219 RESID 44 (V): N 121.988 121.988 120.039 1.949 RESID 44 (V): HA 4.368 4.368 4.565 -0.197 RESID 44 (V): C 176.854 176.854 175.363 1.491 RESID 44 (V): CA 61.885 61.885 60.769 1.116 RESID 44 (V): CB 32.472 32.472 33.077 -0.605 RESID 44 (V): H 8.707 8.707 8.815 -0.108 RESID 45 (G): N 109.497 109.497 108.232 1.265 RESID 45 (G): C 171.265 171.265 171.832 -0.567 RESID 45 (G): CA 45.017 45.017 45.619 -0.602 RESID 45 (G): H 7.541 7.541 7.633 -0.092 RESID 46 (C): N 124.565 124.565 122.253 2.312 RESID 46 (C): HA 5.011 5.011 5.554 -0.543 RESID 46 (C): C 172.072 172.072 172.567 -0.495 RESID 46 (C): CA 57.984 57.984 57.162 0.822 RESID 46 (C): CB 28.329 28.329 31.315 -2.986 RESID 46 (C): H 8.983 8.983 8.796 0.187 RESID 47 (S): N 122.911 122.911 118.971 3.940 RESID 47 (S): HA 4.906 4.906 4.844 0.062 RESID 47 (S): C 171.848 171.848 171.973 -0.125 RESID 47 (S): CA 56.487 56.487 57.801 -1.314 RESID 47 (S): CB 65.679 65.679 66.354 -0.675 RESID 47 (S): H 8.568 8.568 9.204 -0.636 RESID 48 (V): N 121.488 121.488 120.547 0.941 RESID 48 (V): HA 4.142 4.142 4.319 -0.177 RESID 48 (V): C 173.990 173.990 173.862 0.128 RESID 48 (V): CA 62.247 62.247 60.977 1.270 RESID 48 (V): CB 33.867 33.867 34.685 -0.818 RESID 48 (V): H 8.588 8.588 8.215 0.373 RESID 49 (H): N 130.227 130.227 124.963 5.264 RESID 49 (H): HA 4.409 4.409 4.686 -0.277 RESID 49 (H): C 173.949 173.949 173.963 -0.014 RESID 49 (H): CA 54.666 54.666 54.250 0.416 RESID 49 (H): CB 31.118 31.118 32.052 -0.934 RESID 49 (H): H 8.380 8.380 8.817 -0.437 RESID 50 (K): N 121.171 121.171 120.066 1.105 RESID 50 (K): HA 4.434 4.434 3.963 0.471 RESID 50 (K): C 175.527 175.527 177.510 -1.983 RESID 50 (K): CA 55.918 55.918 56.254 -0.336 RESID 50 (K): CB 30.421 30.421 31.829 -1.408 RESID 50 (K): H 7.717 7.717 8.141 -0.424 RESID 51 (G): N 113.993 113.993 111.838 2.155 RESID 51 (G): C 174.252 174.252 172.856 1.396 RESID 51 (G): CA 45.407 45.407 46.431 -1.024 RESID 51 (G): H 9.404 9.404 8.732 0.672 RESID 52 (F): N 112.326 112.326 114.200 -1.874 RESID 52 (F): HA 5.292 5.292 5.564 -0.272 RESID 52 (F): C 171.605 171.605 173.067 -1.462 RESID 52 (F): CA 55.254 55.254 54.327 0.927 RESID 52 (F): CB 41.041 41.041 41.468 -0.427 RESID 52 (F): H 7.006 7.006 7.017 -0.011 RESID 53 (A): N 119.722 119.722 119.155 0.567 RESID 53 (A): HA 4.808 4.808 4.879 -0.071 RESID 53 (A): C 173.029 173.029 174.536 -1.507 RESID 53 (A): CA 50.296 50.296 51.142 -0.845 RESID 53 (A): CB 24.799 24.799 22.592 2.207 RESID 53 (A): H 8.677 8.677 8.688 -0.011 RESID 54 (F): N 112.104 112.104 117.570 -5.466 RESID 54 (F): HA 5.580 5.580 5.526 0.054 RESID 54 (F): C 175.794 175.794 174.143 1.651 RESID 54 (F): CA 56.714 56.714 56.914 -0.200 RESID 54 (F): CB 44.286 44.286 44.421 -0.135 RESID 54 (F): H 8.797 8.797 8.552 0.245 RESID 55 (V): N 118.542 118.542 122.034 -3.492 RESID 55 (V): HA 4.213 4.213 4.429 -0.216 RESID 55 (V): C 172.806 172.806 173.610 -0.804 RESID 55 (V): CA 61.928 61.928 60.984 0.944 RESID 55 (V): CB 34.920 34.920 35.256 -0.336 RESID 55 (V): H 8.295 8.295 8.687 -0.392 RESID 56 (Q): N 128.473 128.473 127.084 1.389 RESID 56 (Q): HA 4.570 4.570 4.709 -0.139 RESID 56 (Q): C 173.893 173.893 174.328 -0.435 RESID 56 (Q): CA 54.264 54.264 53.936 0.328 RESID 56 (Q): CB 32.070 32.070 30.193 1.877 RESID 56 (Q): H 9.263 9.263 8.870 0.393 RESID 57 (Y): N 127.679 127.679 125.593 2.086 RESID 57 (Y): HA 5.287 5.287 5.166 0.121 RESID 57 (Y): C 175.609 175.609 176.832 -1.223 RESID 57 (Y): CA 58.668 58.668 57.589 1.079 RESID 57 (Y): CB 40.034 40.034 40.110 -0.076 RESID 57 (Y): H 8.928 8.928 8.768 0.160 RESID 58 (V): N 116.710 116.710 117.683 -0.973 RESID 58 (V): HA 4.115 4.115 3.891 0.224 RESID 58 (V): C 175.859 175.859 174.757 1.102 RESID 58 (V): CA 64.058 64.058 64.504 -0.446 RESID 58 (V): CB 33.013 33.013 32.194 0.819 RESID 58 (V): H 9.479 9.479 8.711 0.768 RESID 59 (N): N 112.455 112.455 112.945 -0.490 RESID 59 (N): HA 5.159 5.159 4.798 0.361 RESID 59 (N): C 174.482 174.482 175.269 -0.787 RESID 59 (N): CA 51.942 51.942 52.016 -0.074 RESID 59 (N): CB 42.192 42.192 40.166 2.026 RESID 59 (N): H 7.218 7.218 7.511 -0.293 RESID 60 (E): N 124.337 124.337 121.448 2.889 RESID 60 (E): HA 4.319 4.319 4.220 0.099 RESID 60 (E): C 178.201 178.201 178.166 0.035 RESID 60 (E): CA 58.740 58.740 59.768 -1.028 RESID 60 (E): CB 30.357 30.357 29.966 0.391 RESID 60 (E): H 8.808 8.808 8.989 -0.181 RESID 61 (R): N 118.265 118.265 119.616 -1.351 RESID 61 (R): HA 3.997 3.997 4.022 -0.025 RESID 61 (R): C 179.340 179.340 178.631 0.709 RESID 61 (R): CA 59.479 59.479 58.644 0.835 RESID 61 (R): CB 29.354 29.354 29.308 0.046 RESID 61 (R): H 8.630 8.630 7.977 0.653 RESID 62 (N): N 118.081 118.081 117.840 0.241 RESID 62 (N): HA 4.280 4.280 4.275 0.005 RESID 62 (N): C 174.851 174.851 176.757 -1.906 RESID 62 (N): CA 56.452 56.452 56.244 0.208 RESID 62 (N): CB 39.018 39.018 38.352 0.666 RESID 62 (N): H 7.785 7.785 8.938 -1.153 RESID 63 (A): N 119.543 119.543 123.218 -3.675 RESID 63 (A): HA 3.756 3.756 4.425 -0.669 RESID 63 (A): C 178.861 178.861 179.524 -0.663 RESID 63 (A): CA 54.961 54.961 55.119 -0.158 RESID 63 (A): CB 18.540 18.540 18.751 -0.211 RESID 63 (A): H 6.779 6.779 7.413 -0.634 RESID 64 (R): N 114.965 114.965 117.372 -2.407 RESID 64 (R): HA 3.842 3.842 4.063 -0.221 RESID 64 (R): C 179.775 179.775 178.510 1.265 RESID 64 (R): CA 60.190 60.190 57.532 2.658 RESID 64 (R): CB 29.313 29.313 29.458 -0.145 RESID 64 (R): H 8.755 8.755 8.452 0.303 RESID 65 (A): N 123.704 123.704 121.725 1.979 RESID 65 (A): HA 4.130 4.130 4.045 0.085 RESID 65 (A): C 179.560 179.560 178.406 1.154 RESID 65 (A): CA 54.979 54.979 54.779 0.200 RESID 65 (A): CB 17.892 17.892 18.175 -0.284 RESID 65 (A): H 7.823 7.823 7.520 0.303 RESID 66 (A): N 123.797 123.797 118.952 4.845 RESID 66 (A): HA 2.076 2.076 3.677 -1.601 RESID 66 (A): C 179.259 179.259 179.338 -0.079 RESID 66 (A): CA 54.288 54.288 54.100 0.188 RESID 66 (A): CB 19.275 19.275 19.268 0.007 RESID 66 (A): H 7.545 7.545 7.470 0.075 RESID 67 (V): N 116.549 116.549 117.967 -1.418 RESID 67 (V): HA 3.354 3.354 3.819 -0.465 RESID 67 (V): C 177.744 177.744 176.512 1.232 RESID 67 (V): CA 66.533 66.533 66.017 0.516 RESID 67 (V): CB 31.969 31.969 31.696 0.273 RESID 67 (V): H 7.619 7.619 8.467 -0.848 RESID 68 (A): N 118.193 118.193 119.721 -1.528 RESID 68 (A): HA 4.127 4.127 4.418 -0.291 RESID 68 (A): C 180.748 180.748 177.880 2.868 RESID 68 (A): CA 54.361 54.361 52.828 1.533 RESID 68 (A): CB 18.128 18.128 19.301 -1.173 RESID 68 (A): H 7.550 7.550 7.508 0.042 RESID 69 (G): N 103.773 103.773 106.190 -2.417 RESID 69 (G): C 175.626 175.626 175.367 0.259 RESID 69 (G): CA 46.126 46.126 45.391 0.735 RESID 69 (G): H 8.140 8.140 7.450 0.690 RESID 70 (E): N 114.547 114.547 118.250 -3.703 RESID 70 (E): HA 4.636 4.636 4.456 0.180 RESID 70 (E): C 176.391 176.391 175.138 1.253 RESID 70 (E): CA 55.159 55.159 55.687 -0.528 RESID 70 (E): CB 31.265 31.265 31.404 -0.139 RESID 70 (E): H 7.654 7.654 7.948 -0.294 RESID 71 (D): N 118.202 118.202 120.461 -2.259 RESID 71 (D): HA 4.287 4.287 4.316 -0.029 RESID 71 (D): C 178.698 178.698 177.775 0.923 RESID 71 (D): CA 57.531 57.531 56.130 1.401 RESID 71 (D): CB 41.371 41.371 40.959 0.412 RESID 71 (D): H 8.020 8.020 7.538 0.482 RESID 72 (G): N 114.301 114.301 114.631 -0.330 RESID 72 (G): C 173.791 173.791 173.631 0.160 RESID 72 (G): CA 45.759 45.759 45.185 0.574 RESID 72 (G): H 8.305 8.305 8.456 -0.151 RESID 73 (R): N 121.994 121.994 118.397 3.597 RESID 73 (R): HA 4.195 4.195 4.547 -0.352 RESID 73 (R): C 175.187 175.187 174.872 0.315 RESID 73 (R): CA 56.502 56.502 54.748 1.754 RESID 73 (R): CB 31.252 31.252 31.855 -0.603 RESID 73 (R): H 7.980 7.980 7.762 0.218 RESID 74 (M): N 125.081 125.081 121.840 3.241 RESID 74 (M): HA 4.823 4.823 5.059 -0.236 RESID 74 (M): C 175.726 175.726 175.106 0.620 RESID 74 (M): CA 55.029 55.029 55.198 -0.169 RESID 74 (M): CB 33.092 33.092 34.496 -1.404 RESID 74 (M): H 8.712 8.712 8.408 0.304 RESID 75 (I): N 127.490 127.490 125.778 1.712 RESID 75 (I): HA 4.382 4.382 4.485 -0.103 RESID 75 (I): C 175.276 175.276 175.531 -0.255 RESID 75 (I): CA 59.804 59.804 60.859 -1.055 RESID 75 (I): CB 40.396 40.396 41.185 -0.790 RESID 75 (I): H 8.589 8.589 8.903 -0.314 RESID 76 (A): N 132.147 132.147 127.354 4.793 RESID 76 (A): HA 4.038 4.038 4.039 -0.001 RESID 76 (A): C 177.205 177.205 177.652 -0.447 RESID 76 (A): CA 52.934 52.934 54.275 -1.341 RESID 76 (A): CB 17.148 17.148 17.154 -0.006 RESID 76 (A): H 9.547 9.547 8.952 0.595 RESID 77 (G): N 101.695 101.695 102.155 -0.460 RESID 77 (G): C 174.205 174.205 174.033 0.172 RESID 77 (G): CA 45.763 45.763 44.971 0.792 RESID 77 (G): H 8.445 8.445 8.275 0.170 RESID 78 (Q): N 119.020 119.020 117.150 1.870 RESID 78 (Q): HA 4.729 4.729 4.699 0.030 RESID 78 (Q): C 174.046 174.046 173.662 0.384 RESID 78 (Q): CA 54.195 54.195 53.323 0.872 RESID 78 (Q): CB 31.889 31.889 31.354 0.535 RESID 78 (Q): H 7.720 7.720 7.941 -0.221 RESID 79 (V): N 123.374 123.374 121.081 2.293 RESID 79 (V): HA 4.012 4.012 5.027 -1.015 RESID 79 (V): C 176.347 176.347 176.020 0.327 RESID 79 (V): CA 62.655 62.655 61.151 1.504 RESID 79 (V): CB 32.084 32.084 33.179 -1.095 RESID 79 (V): H 8.532 8.532 8.450 0.082 RESID 80 (L): N 128.569 128.569 121.565 7.004 RESID 80 (L): HA 4.287 4.287 4.934 -0.647 RESID 80 (L): C 176.521 176.521 175.214 1.307 RESID 80 (L): CA 56.063 56.063 52.222 3.841 RESID 80 (L): CB 42.821 42.821 43.366 -0.545 RESID 80 (L): H 9.014 9.014 8.210 0.804 RESID 81 (D): N 124.359 124.359 122.568 1.791 RESID 81 (D): HA 5.225 5.225 5.165 0.060 RESID 81 (D): C 174.659 174.659 175.394 -0.735 RESID 81 (D): CA 52.955 52.955 52.888 0.067 RESID 81 (D): CB 42.672 42.672 41.708 0.964 RESID 81 (D): H 7.850 7.850 8.584 -0.734 RESID 82 (I): N 123.155 123.155 126.747 -3.592 RESID 82 (I): HA 5.402 5.402 4.885 0.517 RESID 82 (I): C 174.520 174.520 175.222 -0.702 RESID 82 (I): CA 59.232 59.232 60.143 -0.911 RESID 82 (I): CB 40.963 40.963 39.873 1.090 RESID 82 (I): H 9.086 9.086 8.616 0.470 RESID 83 (N): N 116.417 116.417 122.522 -6.105 RESID 83 (N): HA 4.847 4.847 4.999 -0.152 RESID 83 (N): C 174.565 174.565 173.736 0.829 RESID 83 (N): CA 53.048 53.048 52.149 0.899 RESID 83 (N): CB 43.110 43.110 42.389 0.721 RESID 83 (N): H 8.495 8.495 8.655 -0.160 RESID 84 (L): N 123.786 123.786 121.322 2.464 RESID 84 (L): HA 4.722 4.722 4.610 0.112 RESID 84 (L): C 180.968 180.968 178.503 2.465 RESID 84 (L): CA 56.300 56.300 56.604 -0.304 RESID 84 (L): CB 41.316 41.316 43.424 -2.108 RESID 84 (L): H 9.427 9.427 8.803 0.624 RESID 85 (A): N 127.571 127.571 124.999 2.572 RESID 85 (A): HA 4.048 4.048 4.411 -0.363 RESID 85 (A): C 177.931 177.931 176.630 1.301 RESID 85 (A): CA 56.296 56.296 54.137 2.159 RESID 85 (A): CB 17.953 17.953 18.950 -0.997 RESID 85 (A): H 9.295 9.295 8.349 0.946 RESID 86 (A): N 115.985 115.985 117.894 -1.909 RESID 86 (A): HA 4.411 4.411 4.400 0.011 RESID 86 (A): C 176.152 176.152 176.577 -0.425 RESID 86 (A): CA 51.772 51.772 52.037 -0.265 RESID 86 (A): CB 19.325 19.325 18.956 0.369 RESID 86 (A): H 8.657 8.657 8.193 0.464 RESID 87 (E): N 118.975 118.975 119.580 -0.605 RESID 87 (E): HA 4.735 4.735 4.630 0.105 RESID 87 (E): C 171.676 171.676 174.010 -2.334 RESID 87 (E): CA 53.148 53.148 53.331 -0.183 RESID 87 (E): CB 29.916 29.916 30.102 -0.186 RESID 87 (E): H 7.913 7.913 7.865 0.048 RESID 88 (P): HA 4.347 4.347 4.510 -0.163 RESID 88 (P): C 177.303 177.303 176.808 0.495 RESID 88 (P): CA 62.878 62.878 63.331 -0.453 RESID 88 (P): CB 31.902 31.902 32.439 -0.537 RESID 89 (K): N 121.335 121.335 120.683 0.652 RESID 89 (K): HA 4.240 4.240 4.560 -0.320 RESID 89 (K): C 177.689 177.689 175.981 1.708 RESID 89 (K): CA 56.751 56.751 56.209 0.542 RESID 89 (K): CB 33.436 33.436 33.395 0.041 RESID 89 (K): H 8.020 8.020 8.511 -0.491 RESID 90 (V): N 120.786 120.786 120.621 0.165 RESID 90 (V): HA 3.922 3.922 4.263 -0.341 RESID 90 (V): C 176.169 176.169 175.778 0.391 RESID 90 (V): CA 63.298 63.298 61.234 2.064 RESID 90 (V): CB 32.267 32.267 33.563 -1.296 RESID 90 (V): H 8.232 8.232 7.675 0.557 RESID 91 (N): N 119.214 119.214 120.376 -1.162 RESID 91 (N): HA 4.659 4.659 4.665 -0.006 RESID 91 (N): C 175.172 175.172 175.390 -0.218 RESID 91 (N): CA 53.028 53.028 53.380 -0.352 RESID 91 (N): CB 38.169 38.169 38.583 -0.414 RESID 91 (N): H 8.453 8.453 8.632 -0.179 RESID 92 (R): N 120.709 120.709 115.724 4.985 RESID 92 (R): HA 4.254 4.254 4.112 0.142 RESID 92 (R): C 176.991 176.991 176.271 0.720 RESID 92 (R): CA 56.500 56.500 56.541 -0.041 RESID 92 (R): CB 30.607 30.607 28.151 2.456 RESID 92 (R): H 7.925 7.925 8.219 -0.294 RESID 93 (G): N 110.299 110.299 106.924 3.375 RESID 93 (G): C 174.245 174.245 174.695 -0.450 RESID 93 (G): CA 45.416 45.416 44.877 0.539 RESID 93 (G): H 8.593 8.593 8.274 0.319 RESID 94 (K): N 120.781 120.781 115.611 5.170 RESID 94 (K): HA 4.294 4.294 4.007 0.287 RESID 94 (K): C 176.524 176.524 175.422 1.102 RESID 94 (K): CA 56.107 56.107 58.022 -1.915 RESID 94 (K): CB 33.140 33.140 31.877 1.263 RESID 94 (K): H 8.126 8.126 8.231 -0.105 RESID 95 (A): N 125.012 125.012 116.925 8.087 RESID 95 (A): HA 4.299 4.299 4.832 -0.533 RESID 95 (A): C 178.324 178.324 177.775 0.549 RESID 95 (A): CA 52.801 52.801 51.944 0.857 RESID 95 (A): CB 19.178 19.178 20.104 -0.926 RESID 95 (A): H 8.435 8.435 7.598 0.837 RESID 96 (G): N 108.312 108.312 107.645 0.667 RESID 96 (G): C 174.095 174.095 175.153 -1.058 RESID 96 (G): CA 45.282 45.282 46.304 -1.022 RESID 96 (G): H 8.414 8.414 8.250 0.164 RESID 97 (V): N 119.818 119.818 117.926 1.892 RESID 97 (V): HA 4.072 4.072 4.063 0.009 RESID 97 (V): C 176.155 176.155 175.701 0.454 RESID 97 (V): CA 62.344 62.344 62.677 -0.333 RESID 97 (V): CB 32.757 32.757 32.511 0.246 RESID 97 (V): H 7.919 7.919 7.898 0.021 RESID 98 (K): N 125.912 125.912 120.697 5.215 RESID 98 (K): HA 4.333 4.333 4.286 0.047 RESID 98 (K): C 176.426 176.426 176.149 0.277 RESID 98 (K): CA 56.169 56.169 56.070 0.099 RESID 98 (K): CB 33.048 33.048 32.851 0.197 RESID 98 (K): H 8.466 8.466 8.122 0.344 RESID 99 (R): N 123.544 123.544 120.452 3.092 RESID 99 (R): HA 4.369 4.369 4.359 0.010 RESID 99 (R): C 176.230 176.230 176.615 -0.385 RESID 99 (R): CA 55.994 55.994 55.827 0.167 RESID 99 (R): CB 31.164 31.164 30.643 0.521 RESID 99 (R): H 8.468 8.468 8.528 -0.060 RESID 100 (S): N 117.781 117.781 115.728 2.053 RESID 100 (S): HA 4.452 4.452 4.387 0.065 RESID 100 (S): C 174.555 174.555 176.253 -1.698 RESID 100 (S): CA 58.036 58.036 57.671 0.365 RESID 100 (S): CB 64.139 64.139 63.880 0.259 RESID 100 (S): H 8.507 8.507 8.617 -0.110 RESID 101 (A): N 126.090 126.090 127.871 -1.781 RESID 101 (A): HA 4.270 4.270 4.143 0.127 RESID 101 (A): C 178.046 178.046 177.420 0.626 RESID 101 (A): CA 53.270 53.270 54.021 -0.751 RESID 101 (A): CB 19.032 19.032 18.510 0.522 RESID 101 (A): H 8.529 8.529 8.860 -0.331 RESID 102 (A): N 121.750 121.750 119.392 2.358 RESID 102 (A): HA 4.227 4.227 4.441 -0.214 RESID 102 (A): C 178.253 178.253 177.789 0.464 RESID 102 (A): CA 52.995 52.995 52.697 0.298 RESID 102 (A): CB 19.078 19.078 20.073 -0.995 RESID 102 (A): H 8.219 8.219 7.567 0.652 RESID 103 (E): N 118.819 118.819 117.151 1.668 RESID 103 (E): HA 4.202 4.202 4.518 -0.316 RESID 103 (E): C 176.515 176.515 177.062 -0.547 RESID 103 (E): CA 56.669 56.669 55.834 0.835 RESID 103 (E): CB 30.162 30.162 30.376 -0.214 RESID 103 (E): H 8.100 8.100 8.034 0.066 RESID 104 (M): N 120.178 120.178 117.422 2.756 RESID 104 (M): HA 4.332 4.332 4.002 0.330 RESID 104 (M): C 175.861 175.861 176.590 -0.729 RESID 104 (M): CA 55.869 55.869 57.845 -1.976 RESID 104 (M): CB 32.993 32.993 32.711 0.283 RESID 104 (M): H 8.086 8.086 7.728 0.358 RESID 105 (Y): N 120.369 120.369 115.391 4.978 RESID 105 (Y): HA 4.652 4.652 4.575 0.077 RESID 105 (Y): C 175.318 175.318 176.437 -1.119 RESID 105 (Y): CA 57.585 57.585 57.678 -0.093 RESID 105 (Y): CB 38.891 38.891 38.660 0.231 RESID 105 (Y): H 8.137 8.137 7.596 0.541 N HA C CA CB H RESID 4 (N): 1.450 0.058 2.080 0.977 0.346 0.217 RESID 5 (V): 3.154 -0.505 2.527 4.707 -4.447 0.922 RESID 6 (T): 0.375 0.158 0.759 -2.166 0.089 1.145 RESID 7 (N): 2.141 0.113 1.273 -0.192 1.078 -0.152 RESID 8 (K): 0.470 -0.020 3.193 1.781 -0.704 0.678 RESID 9 (T): 1.373 0.015 1.096 -0.185 -0.572 0.356 RESID 10 (D): -3.172 -0.065 -2.229 -1.446 -2.083 0.048 RESID 11 (P): ----- -0.211 2.269 1.144 0.224 ----- RESID 12 (R): 3.738 -0.611 4.415 3.657 0.099 0.033 RESID 13 (S): 3.817 -0.585 -0.077 1.732 -2.101 0.540 RESID 14 (M): 2.776 -0.208 2.524 1.383 -0.986 0.389 RESID 15 (N): 4.572 -0.196 -3.390 0.864 -0.334 -0.336 RESID 16 (S): -7.249 -0.223 -1.651 -1.407 -0.343 -0.522 RESID 17 (R): 2.055 0.409 -0.003 -0.633 -1.454 -0.234 RESID 18 (V): 0.489 0.050 0.380 -0.826 0.402 0.345 RESID 19 (F): -2.708 0.150 -1.469 2.140 -1.203 -0.110 RESID 20 (I): -0.093 -0.384 -0.827 -0.659 -0.820 -0.066 RESID 21 (G): 1.483 ----- -0.203 1.192 ----- 0.055 RESID 22 (N): 0.241 0.169 -0.538 -0.981 0.350 -1.228 RESID 23 (L): 0.081 -0.280 1.237 -2.307 1.435 -0.169 RESID 24 (N): 1.473 0.384 0.649 -2.290 -3.708 0.083 RESID 25 (T): 3.219 -0.098 0.034 2.658 -2.230 0.130 RESID 26 (L): 0.532 -0.257 0.935 0.546 -1.385 -0.188 RESID 27 (V): 1.255 -0.284 -0.021 0.780 1.483 -0.798 RESID 28 (V): 0.573 -0.054 -0.051 0.754 -0.940 0.913 RESID 29 (K): 2.784 0.096 1.291 -0.024 -0.142 0.922 RESID 30 (K): 1.417 -0.271 -0.732 2.626 0.997 0.273 RESID 31 (S): -1.340 -0.218 2.677 1.636 -1.492 0.389 RESID 32 (D): -0.364 -0.195 -0.184 0.553 0.469 -0.734 RESID 33 (V): -0.244 -0.385 1.700 0.932 -0.527 0.172 RESID 34 (E): 2.493 -0.403 2.459 2.950 0.111 0.861 RESID 35 (A): 1.235 -0.387 2.254 2.698 -2.111 0.121 RESID 36 (I): -0.568 -0.475 2.263 1.876 0.362 0.149 RESID 37 (F): -3.525 -0.489 2.373 4.155 -3.348 0.781 RESID 38 (S): 6.511 0.104 -0.035 1.833 -0.092 0.158 RESID 39 (K): 1.713 -0.216 0.592 0.651 -0.340 -1.023 RESID 40 (Y): -4.746 -0.303 0.451 1.457 -1.914 -0.679 RESID 41 (G): 1.214 ----- -1.578 -0.768 ----- 0.006 RESID 42 (K): -3.501 -0.370 0.211 2.492 0.386 -0.274 RESID 43 (I): -0.143 -0.303 0.946 -0.626 0.371 0.219 RESID 44 (V): 1.949 -0.197 1.491 1.116 -0.605 -0.108 RESID 45 (G): 1.265 ----- -0.567 -0.602 ----- -0.092 RESID 46 (C): 2.312 -0.543 -0.495 0.822 -2.986 0.187 RESID 47 (S): 3.940 0.062 -0.125 -1.314 -0.675 -0.636 RESID 48 (V): 0.941 -0.177 0.128 1.270 -0.818 0.373 RESID 49 (H): 5.264 -0.277 -0.014 0.416 -0.934 -0.437 RESID 50 (K): 1.105 0.471 -1.983 -0.336 -1.408 -0.424 RESID 51 (G): 2.155 ----- 1.396 -1.024 ----- 0.672 RESID 52 (F): -1.874 -0.272 -1.462 0.927 -0.427 -0.011 RESID 53 (A): 0.567 -0.071 -1.507 -0.845 2.207 -0.011 RESID 54 (F): -5.466 0.054 1.651 -0.200 -0.135 0.245 RESID 55 (V): -3.492 -0.216 -0.804 0.944 -0.336 -0.392 RESID 56 (Q): 1.389 -0.139 -0.435 0.328 1.877 0.393 RESID 57 (Y): 2.086 0.121 -1.223 1.079 -0.076 0.160 RESID 58 (V): -0.973 0.224 1.102 -0.446 0.819 0.768 RESID 59 (N): -0.490 0.361 -0.787 -0.074 2.026 -0.293 RESID 60 (E): 2.889 0.099 0.035 -1.028 0.391 -0.181 RESID 61 (R): -1.351 -0.025 0.709 0.835 0.046 0.653 RESID 62 (N): 0.241 0.005 -1.906 0.208 0.666 -1.153 RESID 63 (A): -3.675 -0.669 -0.663 -0.158 -0.211 -0.634 RESID 64 (R): -2.407 -0.221 1.265 2.658 -0.145 0.303 RESID 65 (A): 1.979 0.085 1.154 0.200 -0.284 0.303 RESID 66 (A): 4.845 -1.601 -0.079 0.188 0.007 0.075 RESID 67 (V): -1.418 -0.465 1.232 0.516 0.273 -0.848 RESID 68 (A): -1.528 -0.291 2.868 1.533 -1.173 0.042 RESID 69 (G): -2.417 ----- 0.259 0.735 ----- 0.690 RESID 70 (E): -3.703 0.180 1.253 -0.528 -0.139 -0.294 RESID 71 (D): -2.259 -0.029 0.923 1.401 0.412 0.482 RESID 72 (G): -0.330 ----- 0.160 0.574 ----- -0.151 RESID 73 (R): 3.597 -0.352 0.315 1.754 -0.603 0.218 RESID 74 (M): 3.241 -0.236 0.620 -0.169 -1.404 0.304 RESID 75 (I): 1.712 -0.103 -0.255 -1.055 -0.790 -0.314 RESID 76 (A): 4.793 -0.001 -0.447 -1.341 -0.006 0.595 RESID 77 (G): -0.460 ----- 0.172 0.792 ----- 0.170 RESID 78 (Q): 1.870 0.030 0.384 0.872 0.535 -0.221 RESID 79 (V): 2.293 -1.015 0.327 1.504 -1.095 0.082 RESID 80 (L): 7.004 -0.647 1.307 3.841 -0.545 0.804 RESID 81 (D): 1.791 0.060 -0.735 0.067 0.964 -0.734 RESID 82 (I): -3.592 0.517 -0.702 -0.911 1.090 0.470 RESID 83 (N): -6.105 -0.152 0.829 0.899 0.721 -0.160 RESID 84 (L): 2.464 0.112 2.465 -0.304 -2.108 0.624 RESID 85 (A): 2.572 -0.363 1.301 2.159 -0.997 0.946 RESID 86 (A): -1.909 0.011 -0.425 -0.265 0.369 0.464 RESID 87 (E): -0.605 0.105 -2.334 -0.183 -0.186 0.048 RESID 88 (P): ----- -0.163 0.495 -0.453 -0.537 ----- RESID 89 (K): 0.652 -0.320 1.708 0.542 0.041 -0.491 RESID 90 (V): 0.165 -0.341 0.391 2.064 -1.296 0.557 RESID 91 (N): -1.162 -0.006 -0.218 -0.352 -0.414 -0.179 RESID 92 (R): 4.985 0.142 0.720 -0.041 2.456 -0.294 RESID 93 (G): 3.375 ----- -0.450 0.539 ----- 0.319 RESID 94 (K): 5.170 0.287 1.102 -1.915 1.263 -0.105 RESID 95 (A): 8.087 -0.533 0.549 0.857 -0.926 0.837 RESID 96 (G): 0.667 ----- -1.058 -1.022 ----- 0.164 RESID 97 (V): 1.892 0.009 0.454 -0.333 0.246 0.021 RESID 98 (K): 5.215 0.047 0.277 0.099 0.197 0.344 RESID 99 (R): 3.092 0.010 -0.385 0.167 0.521 -0.060 RESID 100 (S): 2.053 0.065 -1.698 0.365 0.259 -0.110 RESID 101 (A): -1.781 0.127 0.626 -0.751 0.522 -0.331 RESID 102 (A): 2.358 -0.214 0.464 0.298 -0.995 0.652 RESID 103 (E): 1.668 -0.316 -0.547 0.835 -0.214 0.066 RESID 104 (M): 2.756 0.330 -0.729 -1.976 0.283 0.358 RESID 105 (Y): 4.978 0.077 -1.119 -0.093 0.231 0.541 DATA CS_STAT_INFO N RMS: 2.963 ppm Count: 100 Average Difference: -0.894 +/- 2.839 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 112 Average Difference: 0.081 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.362 ppm Count: 103 Average Difference: -0.322 +/- 1.330 ppm DATA CS_STAT_INFO CA RMS: 1.462 ppm Count: 103 Average Difference: -0.498 +/- 1.381 ppm DATA CS_STAT_INFO CB RMS: 1.222 ppm Count: 94 Average Difference: 0.309 +/- 1.189 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 100 Average Difference: -0.087 +/- 0.487 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.564 4.564 4.425 0.139 RESID 3 (S): C 173.407 173.407 175.018 -1.611 RESID 3 (S): CA 58.309 58.309 58.417 -0.108 RESID 3 (S): CB 63.980 63.980 63.310 0.670 RESID 4 (N): N 120.204 120.204 116.622 3.582 RESID 4 (N): HA 5.217 5.217 4.596 0.621 RESID 4 (N): C 176.242 176.242 173.327 2.915 RESID 4 (N): CA 53.035 53.035 54.519 -1.484 RESID 4 (N): CB 38.715 38.715 37.294 1.421 RESID 4 (N): H 8.783 8.783 8.590 0.193 RESID 5 (V): N 122.598 122.598 116.591 6.007 RESID 5 (V): HA 3.770 3.770 4.347 -0.577 RESID 5 (V): C 177.222 177.222 174.472 2.750 RESID 5 (V): CA 65.806 65.806 60.588 5.218 RESID 5 (V): CB 30.855 30.855 34.625 -3.770 RESID 5 (V): H 8.326 8.326 7.510 0.816 RESID 6 (T): N 118.450 118.450 115.563 2.887 RESID 6 (T): HA 4.682 4.682 4.584 0.098 RESID 6 (T): C 174.349 174.349 173.253 1.096 RESID 6 (T): CA 60.542 60.542 61.727 -1.185 RESID 6 (T): CB 69.771 69.771 69.687 0.084 RESID 6 (T): H 9.391 9.391 8.448 0.943 RESID 7 (N): N 120.847 120.847 119.204 1.643 RESID 7 (N): HA 4.555 4.555 4.500 0.055 RESID 7 (N): C 176.863 176.863 175.732 1.131 RESID 7 (N): CA 51.909 51.909 52.768 -0.859 RESID 7 (N): CB 38.059 38.059 37.916 0.143 RESID 7 (N): H 7.970 7.970 8.093 -0.123 RESID 8 (K): N 121.736 121.736 119.909 1.827 RESID 8 (K): HA 4.254 4.254 4.366 -0.112 RESID 8 (K): C 180.141 180.141 176.325 3.816 RESID 8 (K): CA 58.221 58.221 56.039 2.182 RESID 8 (K): CB 32.290 32.290 33.156 -0.866 RESID 8 (K): H 8.577 8.577 8.010 0.567 RESID 9 (T): N 110.800 110.800 110.811 -0.011 RESID 9 (T): HA 4.467 4.467 4.437 0.030 RESID 9 (T): C 174.484 174.484 173.753 0.731 RESID 9 (T): CA 61.242 61.242 60.897 0.345 RESID 9 (T): CB 69.009 69.009 69.362 -0.353 RESID 9 (T): H 8.695 8.695 8.312 0.383 RESID 10 (D): N 120.937 120.937 124.905 -3.968 RESID 10 (D): HA 4.823 4.823 4.869 -0.046 RESID 10 (D): C 173.945 173.945 176.188 -2.243 RESID 10 (D): CA 52.486 52.486 53.480 -0.994 RESID 10 (D): CB 39.550 39.550 41.804 -2.254 RESID 10 (D): H 7.908 7.908 7.681 0.228 RESID 11 (P): HA 4.150 4.150 4.401 -0.251 RESID 11 (P): C 178.420 178.420 176.381 2.039 RESID 11 (P): CA 66.213 66.213 64.739 1.474 RESID 11 (P): CB 32.155 32.155 31.967 0.188 RESID 12 (R): N 116.349 116.349 113.960 2.389 RESID 12 (R): HA 4.095 4.095 4.847 -0.752 RESID 12 (R): C 180.445 180.445 176.134 4.311 RESID 12 (R): CA 59.571 59.571 56.139 3.432 RESID 12 (R): CB 29.235 29.235 29.912 -0.677 RESID 12 (R): H 7.944 7.944 8.067 -0.123 RESID 13 (S): N 119.401 119.401 114.220 5.181 RESID 13 (S): HA 4.053 4.053 4.625 -0.572 RESID 13 (S): C 175.325 175.325 175.898 -0.573 RESID 13 (S): CA 61.500 61.500 59.570 1.930 RESID 13 (S): CB 61.798 61.798 64.339 -2.541 RESID 13 (S): H 8.152 8.152 7.652 0.499 RESID 14 (M): N 120.254 120.254 119.688 0.566 RESID 14 (M): HA 4.090 4.090 4.250 -0.160 RESID 14 (M): C 178.575 178.575 176.071 2.504 RESID 14 (M): CA 58.317 58.317 58.361 -0.044 RESID 14 (M): CB 31.466 31.466 32.972 -1.506 RESID 14 (M): H 8.241 8.241 7.870 0.371 RESID 15 (N): N 115.299 115.299 110.112 5.187 RESID 15 (N): HA 4.626 4.626 4.779 -0.153 RESID 15 (N): C 172.554 172.554 175.638 -3.084 RESID 15 (N): CA 54.060 54.060 53.132 0.928 RESID 15 (N): CB 38.796 38.796 38.554 0.242 RESID 15 (N): H 7.962 7.962 8.343 -0.381 RESID 16 (S): N 106.079 106.079 115.069 -8.990 RESID 16 (S): HA 4.500 4.500 4.715 -0.215 RESID 16 (S): C 172.120 172.120 173.758 -1.638 RESID 16 (S): CA 56.814 56.814 57.636 -0.822 RESID 16 (S): CB 63.439 63.439 63.834 -0.395 RESID 16 (S): H 7.249 7.249 7.416 -0.167 RESID 17 (R): N 123.335 123.335 121.162 2.173 RESID 17 (R): HA 5.585 5.585 5.200 0.385 RESID 17 (R): C 174.490 174.490 174.645 -0.155 RESID 17 (R): CA 54.364 54.364 54.741 -0.377 RESID 17 (R): CB 32.858 32.858 33.678 -0.820 RESID 17 (R): H 7.400 7.400 7.407 -0.007 RESID 18 (V): N 122.241 122.241 123.405 -1.164 RESID 18 (V): HA 4.717 4.717 4.651 0.066 RESID 18 (V): C 174.862 174.862 174.322 0.540 RESID 18 (V): CA 60.723 60.723 61.336 -0.613 RESID 18 (V): CB 34.281 34.281 34.175 0.106 RESID 18 (V): H 9.264 9.264 8.971 0.293 RESID 19 (F): N 125.933 125.933 128.948 -3.015 RESID 19 (F): HA 4.466 4.466 4.397 0.069 RESID 19 (F): C 171.966 171.966 173.320 -1.354 RESID 19 (F): CA 57.123 57.123 55.016 2.107 RESID 19 (F): CB 40.945 40.945 41.923 -0.978 RESID 19 (F): H 9.162 9.162 9.235 -0.073 RESID 20 (I): N 126.425 126.425 127.464 -1.039 RESID 20 (I): HA 3.869 3.869 4.156 -0.287 RESID 20 (I): C 173.048 173.048 174.211 -1.163 RESID 20 (I): CA 59.330 59.330 60.030 -0.700 RESID 20 (I): CB 39.035 39.035 38.654 0.381 RESID 20 (I): H 7.723 7.723 8.086 -0.363 RESID 21 (G): N 113.255 113.255 111.368 1.887 RESID 21 (G): C 173.768 173.768 174.323 -0.555 RESID 21 (G): CA 43.930 43.930 42.856 1.073 RESID 21 (G): H 8.498 8.498 8.405 0.093 RESID 22 (N): N 116.172 116.172 115.408 0.764 RESID 22 (N): HA 4.429 4.429 4.273 0.156 RESID 22 (N): C 174.204 174.204 174.702 -0.498 RESID 22 (N): CA 53.518 53.518 54.254 -0.736 RESID 22 (N): CB 38.775 38.775 38.447 0.328 RESID 22 (N): H 7.227 7.227 8.492 -1.265 RESID 23 (L): N 119.429 119.429 119.122 0.307 RESID 23 (L): HA 3.943 3.943 4.280 -0.337 RESID 23 (L): C 176.550 176.550 177.281 -0.731 RESID 23 (L): CA 52.577 52.577 54.643 -2.066 RESID 23 (L): CB 44.368 44.368 43.269 1.099 RESID 23 (L): H 7.110 7.110 7.262 -0.152 RESID 24 (N): N 122.292 122.292 121.989 0.303 RESID 24 (N): HA 5.072 5.072 4.533 0.539 RESID 24 (N): C 175.830 175.830 176.125 -0.295 RESID 24 (N): CA 51.501 51.501 55.546 -4.045 RESID 24 (N): CB 35.591 35.591 37.983 -2.392 RESID 24 (N): H 8.975 8.975 8.898 0.077 RESID 25 (T): N 118.371 118.371 109.132 9.239 RESID 25 (T): HA 4.411 4.411 3.992 0.419 RESID 25 (T): C 175.285 175.285 174.279 1.006 RESID 25 (T): CA 63.453 63.453 63.806 -0.353 RESID 25 (T): CB 67.150 67.150 67.429 -0.279 RESID 25 (T): H 8.466 8.466 8.224 0.242 RESID 26 (L): N 121.017 121.017 118.251 2.766 RESID 26 (L): HA 4.207 4.207 4.418 -0.211 RESID 26 (L): C 178.243 178.243 176.983 1.260 RESID 26 (L): CA 56.739 56.739 55.824 0.915 RESID 26 (L): CB 41.132 41.132 42.184 -1.052 RESID 26 (L): H 7.583 7.583 7.302 0.281 RESID 27 (V): N 115.968 115.968 116.175 -0.207 RESID 27 (V): HA 4.025 4.025 4.244 -0.219 RESID 27 (V): C 175.199 175.199 175.623 -0.424 RESID 27 (V): CA 63.209 63.209 62.855 0.354 RESID 27 (V): CB 35.182 35.182 33.943 1.239 RESID 27 (V): H 6.846 6.846 7.828 -0.982 RESID 28 (V): N 121.753 121.753 120.721 1.032 RESID 28 (V): HA 3.867 3.867 4.052 -0.185 RESID 28 (V): C 174.351 174.351 174.777 -0.426 RESID 28 (V): CA 63.180 63.180 61.850 1.329 RESID 28 (V): CB 32.045 32.045 33.329 -1.284 RESID 28 (V): H 8.389 8.389 7.567 0.822 RESID 29 (K): N 124.108 124.108 121.016 3.092 RESID 29 (K): HA 4.628 4.628 4.636 -0.008 RESID 29 (K): C 177.958 177.958 176.800 1.158 RESID 29 (K): CA 53.660 53.660 53.973 -0.313 RESID 29 (K): CB 34.456 34.456 34.285 0.171 RESID 29 (K): H 8.929 8.929 7.893 1.036 RESID 30 (K): N 123.352 123.352 122.150 1.202 RESID 30 (K): HA 3.663 3.663 3.880 -0.217 RESID 30 (K): C 177.638 177.638 178.013 -0.375 RESID 30 (K): CA 61.400 61.400 60.163 1.236 RESID 30 (K): CB 32.656 32.656 32.059 0.597 RESID 30 (K): H 8.994 8.994 8.819 0.175 RESID 31 (S): N 111.491 111.491 110.308 1.183 RESID 31 (S): HA 4.175 4.175 4.422 -0.247 RESID 31 (S): C 177.616 177.616 175.055 2.561 RESID 31 (S): CA 61.402 61.402 59.677 1.725 RESID 31 (S): CB 61.541 61.541 62.764 -1.223 RESID 31 (S): H 8.686 8.686 8.360 0.326 RESID 32 (D): N 122.114 122.114 122.321 -0.207 RESID 32 (D): HA 4.524 4.524 4.749 -0.225 RESID 32 (D): C 178.193 178.193 178.247 -0.054 RESID 32 (D): CA 57.195 57.195 56.549 0.646 RESID 32 (D): CB 41.813 41.813 41.636 0.177 RESID 32 (D): H 7.147 7.147 7.837 -0.690 RESID 33 (V): N 120.064 120.064 120.827 -0.763 RESID 33 (V): HA 3.468 3.468 3.888 -0.420 RESID 33 (V): C 178.623 178.623 176.964 1.659 RESID 33 (V): CA 67.337 67.337 66.177 1.160 RESID 33 (V): CB 31.296 31.296 31.951 -0.655 RESID 33 (V): H 7.939 7.939 8.024 -0.085 RESID 34 (E): N 118.713 118.713 116.854 1.859 RESID 34 (E): HA 3.759 3.759 4.173 -0.414 RESID 34 (E): C 178.700 178.700 176.685 2.015 RESID 34 (E): CA 60.503 60.503 57.811 2.692 RESID 34 (E): CB 29.330 29.330 29.329 0.001 RESID 34 (E): H 8.641 8.641 8.104 0.537 RESID 35 (A): N 121.519 121.519 120.736 0.783 RESID 35 (A): HA 4.150 4.150 4.618 -0.468 RESID 35 (A): C 180.482 180.482 177.935 2.547 RESID 35 (A): CA 55.542 55.542 52.721 2.821 RESID 35 (A): CB 18.057 18.057 20.486 -2.429 RESID 35 (A): H 7.818 7.818 7.688 0.130 RESID 36 (I): N 117.410 117.410 117.401 0.009 RESID 36 (I): HA 3.668 3.668 4.142 -0.474 RESID 36 (I): C 178.664 178.664 176.843 1.821 RESID 36 (I): CA 64.790 64.790 63.440 1.350 RESID 36 (I): CB 39.785 39.785 39.588 0.197 RESID 36 (I): H 7.778 7.778 7.684 0.094 RESID 37 (F): N 113.502 113.502 118.357 -4.855 RESID 37 (F): HA 4.363 4.363 4.871 -0.508 RESID 37 (F): C 179.622 179.622 177.533 2.089 RESID 37 (F): CA 62.703 62.703 59.455 3.248 RESID 37 (F): CB 37.184 37.184 40.117 -2.933 RESID 37 (F): H 8.587 8.587 8.035 0.552 RESID 38 (S): N 122.010 122.010 115.590 6.420 RESID 38 (S): HA 4.819 4.819 4.729 0.090 RESID 38 (S): C 175.438 175.438 175.567 -0.129 RESID 38 (S): CA 61.462 61.462 59.384 2.078 RESID 38 (S): CB 62.737 62.737 62.827 -0.090 RESID 38 (S): H 8.827 8.827 8.732 0.095 RESID 39 (K): N 119.345 119.345 117.207 2.138 RESID 39 (K): HA 3.967 3.967 4.294 -0.327 RESID 39 (K): C 177.063 177.063 176.616 0.447 RESID 39 (K): CA 58.259 58.259 57.329 0.930 RESID 39 (K): CB 31.562 31.562 31.685 -0.123 RESID 39 (K): H 7.057 7.057 8.068 -1.011 RESID 40 (Y): N 114.420 114.420 119.307 -4.887 RESID 40 (Y): HA 4.281 4.281 4.574 -0.293 RESID 40 (Y): C 174.841 174.841 174.429 0.412 RESID 40 (Y): CA 58.856 58.856 57.891 0.965 RESID 40 (Y): CB 38.361 38.361 40.422 -2.062 RESID 40 (Y): H 6.956 6.956 7.591 -0.635 RESID 41 (G): N 106.506 106.506 105.182 1.324 RESID 41 (G): C 170.572 170.572 172.058 -1.486 RESID 41 (G): CA 44.571 44.571 45.337 -0.766 RESID 41 (G): H 7.430 7.430 7.409 0.021 RESID 42 (K): N 117.771 117.771 121.159 -3.388 RESID 42 (K): HA 4.201 4.201 4.632 -0.431 RESID 42 (K): C 176.535 176.535 176.281 0.254 RESID 42 (K): CA 57.132 57.132 54.472 2.660 RESID 42 (K): CB 32.956 32.956 32.797 0.159 RESID 42 (K): H 8.037 8.037 8.336 -0.299 RESID 43 (I): N 127.134 127.134 127.332 -0.198 RESID 43 (I): HA 4.026 4.026 4.394 -0.368 RESID 43 (I): C 176.992 176.992 176.129 0.863 RESID 43 (I): CA 61.396 61.396 61.868 -0.472 RESID 43 (I): CB 38.867 38.867 38.571 0.296 RESID 43 (I): H 8.720 8.720 8.623 0.097 RESID 44 (V): N 121.988 121.988 121.177 0.811 RESID 44 (V): HA 4.368 4.368 4.533 -0.165 RESID 44 (V): C 176.854 176.854 174.991 1.863 RESID 44 (V): CA 61.885 61.885 61.054 0.831 RESID 44 (V): CB 32.472 32.472 32.536 -0.064 RESID 44 (V): H 8.707 8.707 8.738 -0.031 RESID 45 (G): N 109.497 109.497 108.109 1.388 RESID 45 (G): C 171.265 171.265 171.956 -0.691 RESID 45 (G): CA 45.017 45.017 45.846 -0.829 RESID 45 (G): H 7.541 7.541 7.555 -0.014 RESID 46 (C): N 124.565 124.565 117.177 7.388 RESID 46 (C): HA 5.011 5.011 5.288 -0.277 RESID 46 (C): C 172.072 172.072 172.466 -0.394 RESID 46 (C): CA 57.984 57.984 56.773 1.211 RESID 46 (C): CB 28.329 28.329 31.525 -3.196 RESID 46 (C): H 8.983 8.983 8.498 0.485 RESID 47 (S): N 122.911 122.911 115.683 7.228 RESID 47 (S): HA 4.906 4.906 4.826 0.080 RESID 47 (S): C 171.848 171.848 172.236 -0.388 RESID 47 (S): CA 56.487 56.487 57.183 -0.696 RESID 47 (S): CB 65.679 65.679 65.359 0.320 RESID 47 (S): H 8.568 8.568 8.857 -0.289 RESID 48 (V): N 121.488 121.488 123.330 -1.842 RESID 48 (V): HA 4.142 4.142 4.177 -0.035 RESID 48 (V): C 173.990 173.990 174.273 -0.283 RESID 48 (V): CA 62.247 62.247 60.855 1.392 RESID 48 (V): CB 33.867 33.867 34.789 -0.922 RESID 48 (V): H 8.588 8.588 8.212 0.376 RESID 49 (H): N 130.227 130.227 122.825 7.402 RESID 49 (H): HA 4.409 4.409 4.747 -0.338 RESID 49 (H): C 173.949 173.949 173.481 0.468 RESID 49 (H): CA 54.666 54.666 54.122 0.544 RESID 49 (H): CB 31.118 31.118 31.986 -0.868 RESID 49 (H): H 8.380 8.380 8.707 -0.327 RESID 50 (K): N 121.171 121.171 119.514 1.657 RESID 50 (K): HA 4.434 4.434 3.897 0.537 RESID 50 (K): C 175.527 175.527 177.244 -1.717 RESID 50 (K): CA 55.918 55.918 56.961 -1.043 RESID 50 (K): CB 30.421 30.421 32.478 -2.057 RESID 50 (K): H 7.717 7.717 8.229 -0.512 RESID 51 (G): N 113.993 113.993 111.388 2.605 RESID 51 (G): C 174.252 174.252 173.059 1.193 RESID 51 (G): CA 45.407 45.407 46.265 -0.858 RESID 51 (G): H 9.404 9.404 8.868 0.536 RESID 52 (F): N 112.326 112.326 114.683 -2.357 RESID 52 (F): HA 5.292 5.292 5.578 -0.286 RESID 52 (F): C 171.605 171.605 172.985 -1.380 RESID 52 (F): CA 55.254 55.254 54.425 0.829 RESID 52 (F): CB 41.041 41.041 41.361 -0.320 RESID 52 (F): H 7.006 7.006 7.054 -0.048 RESID 53 (A): N 119.722 119.722 119.180 0.542 RESID 53 (A): HA 4.808 4.808 4.853 -0.045 RESID 53 (A): C 173.029 173.029 174.550 -1.521 RESID 53 (A): CA 50.296 50.296 51.043 -0.747 RESID 53 (A): CB 24.799 24.799 22.514 2.285 RESID 53 (A): H 8.677 8.677 8.548 0.129 RESID 54 (F): N 112.104 112.104 116.472 -4.368 RESID 54 (F): HA 5.580 5.580 5.567 0.013 RESID 54 (F): C 175.794 175.794 174.226 1.568 RESID 54 (F): CA 56.714 56.714 56.965 -0.251 RESID 54 (F): CB 44.286 44.286 44.565 -0.279 RESID 54 (F): H 8.797 8.797 9.003 -0.206 RESID 55 (V): N 118.542 118.542 121.835 -3.293 RESID 55 (V): HA 4.213 4.213 4.275 -0.062 RESID 55 (V): C 172.806 172.806 173.668 -0.862 RESID 55 (V): CA 61.928 61.928 61.487 0.441 RESID 55 (V): CB 34.920 34.920 35.378 -0.458 RESID 55 (V): H 8.295 8.295 8.669 -0.374 RESID 56 (Q): N 128.473 128.473 126.553 1.920 RESID 56 (Q): HA 4.570 4.570 4.697 -0.127 RESID 56 (Q): C 173.893 173.893 174.416 -0.523 RESID 56 (Q): CA 54.264 54.264 53.943 0.321 RESID 56 (Q): CB 32.070 32.070 30.657 1.413 RESID 56 (Q): H 9.263 9.263 8.921 0.342 RESID 57 (Y): N 127.679 127.679 125.580 2.099 RESID 57 (Y): HA 5.287 5.287 5.218 0.069 RESID 57 (Y): C 175.609 175.609 176.652 -1.043 RESID 57 (Y): CA 58.668 58.668 57.575 1.093 RESID 57 (Y): CB 40.034 40.034 40.120 -0.085 RESID 57 (Y): H 8.928 8.928 8.810 0.118 RESID 58 (V): N 116.710 116.710 118.391 -1.681 RESID 58 (V): HA 4.115 4.115 3.985 0.130 RESID 58 (V): C 175.859 175.859 175.020 0.839 RESID 58 (V): CA 64.058 64.058 64.208 -0.150 RESID 58 (V): CB 33.013 33.013 32.453 0.561 RESID 58 (V): H 9.479 9.479 8.637 0.842 RESID 59 (N): N 112.455 112.455 113.997 -1.542 RESID 59 (N): HA 5.159 5.159 4.867 0.292 RESID 59 (N): C 174.482 174.482 175.867 -1.385 RESID 59 (N): CA 51.942 51.942 51.644 0.298 RESID 59 (N): CB 42.192 42.192 39.693 2.499 RESID 59 (N): H 7.218 7.218 7.445 -0.227 RESID 60 (E): N 124.337 124.337 121.959 2.378 RESID 60 (E): HA 4.319 4.319 4.231 0.088 RESID 60 (E): C 178.201 178.201 177.947 0.254 RESID 60 (E): CA 58.740 58.740 59.822 -1.082 RESID 60 (E): CB 30.357 30.357 29.902 0.455 RESID 60 (E): H 8.808 8.808 8.966 -0.158 RESID 61 (R): N 118.265 118.265 119.615 -1.350 RESID 61 (R): HA 3.997 3.997 4.032 -0.035 RESID 61 (R): C 179.340 179.340 178.630 0.710 RESID 61 (R): CA 59.479 59.479 58.638 0.841 RESID 61 (R): CB 29.354 29.354 29.309 0.045 RESID 61 (R): H 8.630 8.630 7.980 0.650 RESID 62 (N): N 118.081 118.081 117.828 0.253 RESID 62 (N): HA 4.280 4.280 4.272 0.008 RESID 62 (N): C 174.851 174.851 176.626 -1.775 RESID 62 (N): CA 56.452 56.452 56.215 0.237 RESID 62 (N): CB 39.018 39.018 38.303 0.715 RESID 62 (N): H 7.785 7.785 9.031 -1.246 RESID 63 (A): N 119.543 119.543 123.085 -3.542 RESID 63 (A): HA 3.756 3.756 4.481 -0.725 RESID 63 (A): C 178.861 178.861 179.553 -0.692 RESID 63 (A): CA 54.961 54.961 55.033 -0.073 RESID 63 (A): CB 18.540 18.540 18.791 -0.251 RESID 63 (A): H 6.779 6.779 7.308 -0.529 RESID 64 (R): N 114.965 114.965 117.374 -2.409 RESID 64 (R): HA 3.842 3.842 4.076 -0.234 RESID 64 (R): C 179.775 179.775 178.530 1.245 RESID 64 (R): CA 60.190 60.190 57.510 2.680 RESID 64 (R): CB 29.313 29.313 29.433 -0.121 RESID 64 (R): H 8.755 8.755 8.328 0.427 RESID 65 (A): N 123.704 123.704 121.827 1.877 RESID 65 (A): HA 4.130 4.130 4.163 -0.033 RESID 65 (A): C 179.560 179.560 178.509 1.051 RESID 65 (A): CA 54.979 54.979 54.858 0.120 RESID 65 (A): CB 17.892 17.892 18.288 -0.396 RESID 65 (A): H 7.823 7.823 7.550 0.273 RESID 66 (A): N 123.797 123.797 118.921 4.876 RESID 66 (A): HA 2.076 2.076 3.488 -1.412 RESID 66 (A): C 179.259 179.259 179.319 -0.060 RESID 66 (A): CA 54.288 54.288 53.986 0.302 RESID 66 (A): CB 19.275 19.275 19.174 0.101 RESID 66 (A): H 7.545 7.545 7.475 0.070 RESID 67 (V): N 116.549 116.549 118.062 -1.513 RESID 67 (V): HA 3.354 3.354 3.807 -0.453 RESID 67 (V): C 177.744 177.744 176.490 1.254 RESID 67 (V): CA 66.533 66.533 66.029 0.504 RESID 67 (V): CB 31.969 31.969 31.677 0.292 RESID 67 (V): H 7.619 7.619 8.482 -0.863 RESID 68 (A): N 118.193 118.193 119.313 -1.120 RESID 68 (A): HA 4.127 4.127 4.463 -0.336 RESID 68 (A): C 180.748 180.748 177.949 2.799 RESID 68 (A): CA 54.361 54.361 52.773 1.588 RESID 68 (A): CB 18.128 18.128 19.354 -1.226 RESID 68 (A): H 7.550 7.550 7.459 0.091 RESID 69 (G): N 103.773 103.773 107.371 -3.598 RESID 69 (G): C 175.626 175.626 175.161 0.465 RESID 69 (G): CA 46.126 46.126 45.563 0.563 RESID 69 (G): H 8.140 8.140 7.476 0.664 RESID 70 (E): N 114.547 114.547 118.458 -3.911 RESID 70 (E): HA 4.636 4.636 4.397 0.239 RESID 70 (E): C 176.391 176.391 175.240 1.151 RESID 70 (E): CA 55.159 55.159 55.494 -0.335 RESID 70 (E): CB 31.265 31.265 31.007 0.258 RESID 70 (E): H 7.654 7.654 7.820 -0.166 RESID 71 (D): N 118.202 118.202 120.299 -2.097 RESID 71 (D): HA 4.287 4.287 4.312 -0.025 RESID 71 (D): C 178.698 178.698 177.759 0.939 RESID 71 (D): CA 57.531 57.531 56.032 1.499 RESID 71 (D): CB 41.371 41.371 40.955 0.416 RESID 71 (D): H 8.020 8.020 7.520 0.500 RESID 72 (G): N 114.301 114.301 114.658 -0.357 RESID 72 (G): C 173.791 173.791 173.635 0.156 RESID 72 (G): CA 45.759 45.759 45.186 0.573 RESID 72 (G): H 8.305 8.305 8.448 -0.143 RESID 73 (R): N 121.994 121.994 118.450 3.544 RESID 73 (R): HA 4.195 4.195 4.541 -0.346 RESID 73 (R): C 175.187 175.187 174.886 0.301 RESID 73 (R): CA 56.502 56.502 54.787 1.715 RESID 73 (R): CB 31.252 31.252 31.823 -0.571 RESID 73 (R): H 7.980 7.980 7.757 0.223 RESID 74 (M): N 125.081 125.081 121.912 3.169 RESID 74 (M): HA 4.823 4.823 5.141 -0.318 RESID 74 (M): C 175.726 175.726 175.118 0.608 RESID 74 (M): CA 55.029 55.029 55.153 -0.124 RESID 74 (M): CB 33.092 33.092 34.622 -1.530 RESID 74 (M): H 8.712 8.712 8.408 0.304 RESID 75 (I): N 127.490 127.490 125.408 2.082 RESID 75 (I): HA 4.382 4.382 4.487 -0.105 RESID 75 (I): C 175.276 175.276 175.498 -0.222 RESID 75 (I): CA 59.804 59.804 60.854 -1.050 RESID 75 (I): CB 40.396 40.396 41.216 -0.820 RESID 75 (I): H 8.589 8.589 8.953 -0.364 RESID 76 (A): N 132.147 132.147 127.483 4.664 RESID 76 (A): HA 4.038 4.038 4.038 0.000 RESID 76 (A): C 177.205 177.205 177.771 -0.566 RESID 76 (A): CA 52.934 52.934 54.095 -1.161 RESID 76 (A): CB 17.148 17.148 17.012 0.136 RESID 76 (A): H 9.547 9.547 8.969 0.578 RESID 77 (G): N 101.695 101.695 101.890 -0.195 RESID 77 (G): C 174.205 174.205 174.160 0.045 RESID 77 (G): CA 45.763 45.763 44.959 0.804 RESID 77 (G): H 8.445 8.445 8.334 0.111 RESID 78 (Q): N 119.020 119.020 118.723 0.297 RESID 78 (Q): HA 4.729 4.729 4.722 0.007 RESID 78 (Q): C 174.046 174.046 174.263 -0.217 RESID 78 (Q): CA 54.195 54.195 54.177 0.018 RESID 78 (Q): CB 31.889 31.889 32.766 -0.876 RESID 78 (Q): H 7.720 7.720 7.855 -0.135 RESID 79 (V): N 123.374 123.374 121.690 1.684 RESID 79 (V): HA 4.012 4.012 4.964 -0.952 RESID 79 (V): C 176.347 176.347 175.642 0.705 RESID 79 (V): CA 62.655 62.655 61.266 1.389 RESID 79 (V): CB 32.084 32.084 33.074 -0.990 RESID 79 (V): H 8.532 8.532 8.400 0.132 RESID 80 (L): N 128.569 128.569 122.640 5.929 RESID 80 (L): HA 4.287 4.287 4.923 -0.636 RESID 80 (L): C 176.521 176.521 175.255 1.266 RESID 80 (L): CA 56.063 56.063 52.185 3.878 RESID 80 (L): CB 42.821 42.821 43.063 -0.242 RESID 80 (L): H 9.014 9.014 8.211 0.803 RESID 81 (D): N 124.359 124.359 122.725 1.634 RESID 81 (D): HA 5.225 5.225 5.151 0.074 RESID 81 (D): C 174.659 174.659 175.395 -0.736 RESID 81 (D): CA 52.955 52.955 53.103 -0.148 RESID 81 (D): CB 42.672 42.672 41.742 0.930 RESID 81 (D): H 7.850 7.850 8.353 -0.503 RESID 82 (I): N 123.155 123.155 126.579 -3.424 RESID 82 (I): HA 5.402 5.402 4.980 0.422 RESID 82 (I): C 174.520 174.520 175.275 -0.755 RESID 82 (I): CA 59.232 59.232 60.124 -0.892 RESID 82 (I): CB 40.963 40.963 39.729 1.234 RESID 82 (I): H 9.086 9.086 8.657 0.429 RESID 83 (N): N 116.417 116.417 122.660 -6.243 RESID 83 (N): HA 4.847 4.847 4.998 -0.151 RESID 83 (N): C 174.565 174.565 173.726 0.839 RESID 83 (N): CA 53.048 53.048 52.090 0.958 RESID 83 (N): CB 43.110 43.110 42.406 0.704 RESID 83 (N): H 8.495 8.495 8.580 -0.085 RESID 84 (L): N 123.786 123.786 121.690 2.096 RESID 84 (L): HA 4.722 4.722 4.578 0.144 RESID 84 (L): C 180.968 180.968 178.445 2.523 RESID 84 (L): CA 56.300 56.300 56.670 -0.370 RESID 84 (L): CB 41.316 41.316 43.421 -2.105 RESID 84 (L): H 9.427 9.427 8.801 0.626 RESID 85 (A): N 127.571 127.571 126.116 1.455 RESID 85 (A): HA 4.048 4.048 4.387 -0.339 RESID 85 (A): C 177.931 177.931 176.705 1.226 RESID 85 (A): CA 56.296 56.296 54.074 2.222 RESID 85 (A): CB 17.953 17.953 19.017 -1.064 RESID 85 (A): H 9.295 9.295 8.361 0.934 RESID 86 (A): N 115.985 115.985 117.601 -1.616 RESID 86 (A): HA 4.411 4.411 4.424 -0.013 RESID 86 (A): C 176.152 176.152 176.610 -0.458 RESID 86 (A): CA 51.772 51.772 52.027 -0.255 RESID 86 (A): CB 19.325 19.325 19.338 -0.013 RESID 86 (A): H 8.657 8.657 8.220 0.437 RESID 87 (E): N 118.975 118.975 119.658 -0.683 RESID 87 (E): HA 4.735 4.735 4.582 0.153 RESID 87 (E): C 171.676 171.676 173.858 -2.182 RESID 87 (E): CA 53.148 53.148 53.671 -0.523 RESID 87 (E): CB 29.916 29.916 30.101 -0.185 RESID 87 (E): H 7.913 7.913 7.832 0.081 RESID 88 (P): HA 4.347 4.347 4.463 -0.116 RESID 88 (P): C 177.303 177.303 176.529 0.774 RESID 88 (P): CA 62.878 62.878 63.371 -0.493 RESID 88 (P): CB 31.902 31.902 32.619 -0.717 RESID 89 (K): N 121.335 121.335 121.282 0.053 RESID 89 (K): HA 4.240 4.240 4.391 -0.151 RESID 89 (K): C 177.689 177.689 175.848 1.841 RESID 89 (K): CA 56.751 56.751 56.710 0.041 RESID 89 (K): CB 33.436 33.436 33.616 -0.180 RESID 89 (K): H 8.020 8.020 8.411 -0.391 RESID 90 (V): N 120.786 120.786 119.239 1.547 RESID 90 (V): HA 3.922 3.922 4.152 -0.230 RESID 90 (V): C 176.169 176.169 175.746 0.423 RESID 90 (V): CA 63.298 63.298 61.085 2.213 RESID 90 (V): CB 32.267 32.267 33.223 -0.956 RESID 90 (V): H 8.232 8.232 7.626 0.606 RESID 91 (N): N 119.214 119.214 122.812 -3.598 RESID 91 (N): HA 4.659 4.659 4.615 0.044 RESID 91 (N): C 175.172 175.172 175.190 -0.018 RESID 91 (N): CA 53.028 53.028 53.574 -0.546 RESID 91 (N): CB 38.169 38.169 38.480 -0.311 RESID 91 (N): H 8.453 8.453 8.750 -0.297 RESID 92 (R): N 120.709 120.709 116.426 4.283 RESID 92 (R): HA 4.254 4.254 4.069 0.185 RESID 92 (R): C 176.991 176.991 176.473 0.518 RESID 92 (R): CA 56.500 56.500 57.049 -0.549 RESID 92 (R): CB 30.607 30.607 27.958 2.649 RESID 92 (R): H 7.925 7.925 8.358 -0.433 RESID 93 (G): N 110.299 110.299 106.430 3.869 RESID 93 (G): C 174.245 174.245 174.677 -0.432 RESID 93 (G): CA 45.416 45.416 44.820 0.596 RESID 93 (G): H 8.593 8.593 8.762 -0.169 RESID 94 (K): N 120.781 120.781 115.692 5.089 RESID 94 (K): HA 4.294 4.294 3.946 0.348 RESID 94 (K): C 176.524 176.524 174.714 1.810 RESID 94 (K): CA 56.107 56.107 57.649 -1.542 RESID 94 (K): CB 33.140 33.140 31.718 1.422 RESID 94 (K): H 8.126 8.126 8.250 -0.124 RESID 95 (A): N 125.012 125.012 118.124 6.888 RESID 95 (A): HA 4.299 4.299 4.808 -0.509 RESID 95 (A): C 178.324 178.324 177.911 0.413 RESID 95 (A): CA 52.801 52.801 51.313 1.488 RESID 95 (A): CB 19.178 19.178 20.667 -1.489 RESID 95 (A): H 8.435 8.435 7.313 1.122 RESID 96 (G): N 108.312 108.312 107.900 0.412 RESID 96 (G): C 174.095 174.095 175.084 -0.989 RESID 96 (G): CA 45.282 45.282 46.013 -0.731 RESID 96 (G): H 8.414 8.414 8.952 -0.538 RESID 97 (V): N 119.818 119.818 119.165 0.653 RESID 97 (V): HA 4.072 4.072 4.069 0.003 RESID 97 (V): C 176.155 176.155 175.930 0.225 RESID 97 (V): CA 62.344 62.344 63.044 -0.700 RESID 97 (V): CB 32.757 32.757 31.722 1.035 RESID 97 (V): H 7.919 7.919 7.605 0.314 RESID 98 (K): N 125.912 125.912 120.796 5.116 RESID 98 (K): HA 4.333 4.333 4.298 0.035 RESID 98 (K): C 176.426 176.426 176.181 0.245 RESID 98 (K): CA 56.169 56.169 55.987 0.181 RESID 98 (K): CB 33.048 33.048 32.751 0.297 RESID 98 (K): H 8.466 8.466 7.361 1.105 RESID 99 (R): N 123.544 123.544 121.295 2.249 RESID 99 (R): HA 4.369 4.369 4.442 -0.073 RESID 99 (R): C 176.230 176.230 176.171 0.059 RESID 99 (R): CA 55.994 55.994 55.513 0.481 RESID 99 (R): CB 31.164 31.164 30.957 0.206 RESID 99 (R): H 8.468 8.468 8.468 -0.000 RESID 100 (S): N 117.781 117.781 115.459 2.322 RESID 100 (S): HA 4.452 4.452 4.538 -0.086 RESID 100 (S): C 174.555 174.555 176.099 -1.544 RESID 100 (S): CA 58.036 58.036 57.804 0.232 RESID 100 (S): CB 64.139 64.139 64.098 0.041 RESID 100 (S): H 8.507 8.507 8.446 0.061 RESID 101 (A): N 126.090 126.090 128.428 -2.338 RESID 101 (A): HA 4.270 4.270 4.254 0.016 RESID 101 (A): C 178.046 178.046 177.322 0.724 RESID 101 (A): CA 53.270 53.270 53.733 -0.462 RESID 101 (A): CB 19.032 19.032 18.369 0.663 RESID 101 (A): H 8.529 8.529 8.632 -0.103 RESID 102 (A): N 121.750 121.750 119.240 2.510 RESID 102 (A): HA 4.227 4.227 4.352 -0.125 RESID 102 (A): C 178.253 178.253 177.648 0.605 RESID 102 (A): CA 52.995 52.995 52.511 0.484 RESID 102 (A): CB 19.078 19.078 20.006 -0.928 RESID 102 (A): H 8.219 8.219 7.456 0.763 RESID 103 (E): N 118.819 118.819 117.104 1.715 RESID 103 (E): HA 4.202 4.202 4.430 -0.228 RESID 103 (E): C 176.515 176.515 175.917 0.598 RESID 103 (E): CA 56.669 56.669 55.448 1.221 RESID 103 (E): CB 30.162 30.162 30.963 -0.801 RESID 103 (E): H 8.100 8.100 8.022 0.078 RESID 104 (M): N 120.178 120.178 120.004 0.174 RESID 104 (M): HA 4.332 4.332 4.104 0.228 RESID 104 (M): C 175.861 175.861 176.364 -0.503 RESID 104 (M): CA 55.869 55.869 54.559 1.310 RESID 104 (M): CB 32.993 32.993 33.737 -0.744 RESID 104 (M): H 8.086 8.086 7.679 0.407 RESID 105 (Y): N 120.369 120.369 121.231 -0.862 RESID 105 (Y): HA 4.652 4.652 4.401 0.251 RESID 105 (Y): C 175.318 175.318 177.341 -2.023 RESID 105 (Y): CA 57.585 57.585 58.138 -0.553 RESID 105 (Y): CB 38.891 38.891 37.981 0.910 RESID 105 (Y): H 8.137 8.137 8.237 -0.100 N HA C CA CB H RESID 4 (N): 3.582 0.621 2.915 -1.484 1.421 0.193 RESID 5 (V): 6.007 -0.577 2.750 5.218 -3.770 0.816 RESID 6 (T): 2.887 0.098 1.096 -1.185 0.084 0.943 RESID 7 (N): 1.643 0.055 1.131 -0.859 0.143 -0.123 RESID 8 (K): 1.827 -0.112 3.816 2.182 -0.866 0.567 RESID 9 (T): -0.011 0.030 0.731 0.345 -0.353 0.383 RESID 10 (D): -3.968 -0.046 -2.243 -0.994 -2.254 0.228 RESID 11 (P): ----- -0.251 2.039 1.474 0.188 ----- RESID 12 (R): 2.389 -0.752 4.311 3.432 -0.677 -0.123 RESID 13 (S): 5.181 -0.572 -0.573 1.930 -2.541 0.499 RESID 14 (M): 0.566 -0.160 2.504 -0.044 -1.506 0.371 RESID 15 (N): 5.187 -0.153 -3.084 0.928 0.242 -0.381 RESID 16 (S): -8.990 -0.215 -1.638 -0.822 -0.395 -0.167 RESID 17 (R): 2.173 0.385 -0.155 -0.377 -0.820 -0.007 RESID 18 (V): -1.164 0.066 0.540 -0.613 0.106 0.293 RESID 19 (F): -3.015 0.069 -1.354 2.107 -0.978 -0.073 RESID 20 (I): -1.039 -0.287 -1.163 -0.700 0.381 -0.363 RESID 21 (G): 1.887 ----- -0.555 1.073 ----- 0.093 RESID 22 (N): 0.764 0.156 -0.498 -0.736 0.328 -1.265 RESID 23 (L): 0.307 -0.337 -0.731 -2.066 1.099 -0.152 RESID 24 (N): 0.303 0.539 -0.295 -4.045 -2.392 0.077 RESID 25 (T): 9.239 0.419 1.006 -0.353 -0.279 0.242 RESID 26 (L): 2.766 -0.211 1.260 0.915 -1.052 0.281 RESID 27 (V): -0.207 -0.219 -0.424 0.354 1.239 -0.982 RESID 28 (V): 1.032 -0.185 -0.426 1.329 -1.284 0.822 RESID 29 (K): 3.092 -0.008 1.158 -0.313 0.171 1.036 RESID 30 (K): 1.202 -0.217 -0.375 1.236 0.597 0.175 RESID 31 (S): 1.183 -0.247 2.561 1.725 -1.223 0.326 RESID 32 (D): -0.207 -0.225 -0.054 0.646 0.177 -0.690 RESID 33 (V): -0.763 -0.420 1.659 1.160 -0.655 -0.085 RESID 34 (E): 1.859 -0.414 2.015 2.692 0.001 0.537 RESID 35 (A): 0.783 -0.468 2.547 2.821 -2.429 0.130 RESID 36 (I): 0.009 -0.474 1.821 1.350 0.197 0.094 RESID 37 (F): -4.855 -0.508 2.089 3.248 -2.933 0.552 RESID 38 (S): 6.420 0.090 -0.129 2.078 -0.090 0.095 RESID 39 (K): 2.138 -0.327 0.447 0.930 -0.123 -1.011 RESID 40 (Y): -4.887 -0.293 0.412 0.965 -2.062 -0.635 RESID 41 (G): 1.324 ----- -1.486 -0.766 ----- 0.021 RESID 42 (K): -3.388 -0.431 0.254 2.660 0.159 -0.299 RESID 43 (I): -0.198 -0.368 0.863 -0.472 0.296 0.097 RESID 44 (V): 0.811 -0.165 1.863 0.831 -0.064 -0.031 RESID 45 (G): 1.388 ----- -0.691 -0.829 ----- -0.014 RESID 46 (C): 7.388 -0.277 -0.394 1.211 -3.196 0.485 RESID 47 (S): 7.228 0.080 -0.388 -0.696 0.320 -0.289 RESID 48 (V): -1.842 -0.035 -0.283 1.392 -0.922 0.376 RESID 49 (H): 7.402 -0.338 0.468 0.544 -0.868 -0.327 RESID 50 (K): 1.657 0.537 -1.717 -1.043 -2.057 -0.512 RESID 51 (G): 2.605 ----- 1.193 -0.858 ----- 0.536 RESID 52 (F): -2.357 -0.286 -1.380 0.829 -0.320 -0.048 RESID 53 (A): 0.542 -0.045 -1.521 -0.747 2.285 0.129 RESID 54 (F): -4.368 0.013 1.568 -0.251 -0.279 -0.206 RESID 55 (V): -3.293 -0.062 -0.862 0.441 -0.458 -0.374 RESID 56 (Q): 1.920 -0.127 -0.523 0.321 1.413 0.342 RESID 57 (Y): 2.099 0.069 -1.043 1.093 -0.085 0.118 RESID 58 (V): -1.681 0.130 0.839 -0.150 0.561 0.842 RESID 59 (N): -1.542 0.292 -1.385 0.298 2.499 -0.227 RESID 60 (E): 2.378 0.088 0.254 -1.082 0.455 -0.158 RESID 61 (R): -1.350 -0.035 0.710 0.841 0.045 0.650 RESID 62 (N): 0.253 0.008 -1.775 0.237 0.715 -1.246 RESID 63 (A): -3.542 -0.725 -0.692 -0.073 -0.251 -0.529 RESID 64 (R): -2.409 -0.234 1.245 2.680 -0.121 0.427 RESID 65 (A): 1.877 -0.033 1.051 0.120 -0.396 0.273 RESID 66 (A): 4.876 -1.412 -0.060 0.302 0.101 0.070 RESID 67 (V): -1.513 -0.453 1.254 0.504 0.292 -0.863 RESID 68 (A): -1.120 -0.336 2.799 1.588 -1.226 0.091 RESID 69 (G): -3.598 ----- 0.465 0.563 ----- 0.664 RESID 70 (E): -3.911 0.239 1.151 -0.335 0.258 -0.166 RESID 71 (D): -2.097 -0.025 0.939 1.499 0.416 0.500 RESID 72 (G): -0.357 ----- 0.156 0.573 ----- -0.143 RESID 73 (R): 3.544 -0.346 0.301 1.715 -0.571 0.223 RESID 74 (M): 3.169 -0.318 0.608 -0.124 -1.530 0.304 RESID 75 (I): 2.082 -0.105 -0.222 -1.050 -0.820 -0.364 RESID 76 (A): 4.664 0.000 -0.566 -1.161 0.136 0.578 RESID 77 (G): -0.195 ----- 0.045 0.804 ----- 0.111 RESID 78 (Q): 0.297 0.007 -0.217 0.018 -0.876 -0.135 RESID 79 (V): 1.684 -0.952 0.705 1.389 -0.990 0.132 RESID 80 (L): 5.929 -0.636 1.266 3.878 -0.242 0.803 RESID 81 (D): 1.634 0.074 -0.736 -0.148 0.930 -0.503 RESID 82 (I): -3.424 0.422 -0.755 -0.892 1.234 0.429 RESID 83 (N): -6.243 -0.151 0.839 0.958 0.704 -0.085 RESID 84 (L): 2.096 0.144 2.523 -0.370 -2.105 0.626 RESID 85 (A): 1.455 -0.339 1.226 2.222 -1.064 0.934 RESID 86 (A): -1.616 -0.013 -0.458 -0.255 -0.013 0.437 RESID 87 (E): -0.683 0.153 -2.182 -0.523 -0.185 0.081 RESID 88 (P): ----- -0.116 0.774 -0.493 -0.717 ----- RESID 89 (K): 0.053 -0.151 1.841 0.041 -0.180 -0.391 RESID 90 (V): 1.547 -0.230 0.423 2.213 -0.956 0.606 RESID 91 (N): -3.598 0.044 -0.018 -0.546 -0.311 -0.297 RESID 92 (R): 4.283 0.185 0.518 -0.549 2.649 -0.433 RESID 93 (G): 3.869 ----- -0.432 0.596 ----- -0.169 RESID 94 (K): 5.089 0.348 1.810 -1.542 1.422 -0.124 RESID 95 (A): 6.888 -0.509 0.413 1.488 -1.489 1.122 RESID 96 (G): 0.412 ----- -0.989 -0.731 ----- -0.538 RESID 97 (V): 0.653 0.003 0.225 -0.700 1.035 0.314 RESID 98 (K): 5.116 0.035 0.245 0.181 0.297 1.105 RESID 99 (R): 2.249 -0.073 0.059 0.481 0.206 -0.000 RESID 100 (S): 2.322 -0.086 -1.544 0.232 0.041 0.061 RESID 101 (A): -2.338 0.016 0.724 -0.462 0.663 -0.103 RESID 102 (A): 2.510 -0.125 0.605 0.484 -0.928 0.763 RESID 103 (E): 1.715 -0.228 0.598 1.221 -0.801 0.078 RESID 104 (M): 0.174 0.228 -0.503 1.310 -0.744 0.407 RESID 105 (Y): -0.862 0.251 -2.023 -0.553 0.910 -0.100 DATA CS_STAT_INFO N RMS: 3.314 ppm Count: 100 Average Difference: -0.850 +/- 3.219 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 112 Average Difference: 0.067 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.382 ppm Count: 103 Average Difference: -0.306 +/- 1.354 ppm DATA CS_STAT_INFO CA RMS: 1.417 ppm Count: 103 Average Difference: -0.445 +/- 1.352 ppm DATA CS_STAT_INFO CB RMS: 1.179 ppm Count: 94 Average Difference: 0.280 +/- 1.151 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 100 Average Difference: -0.088 +/- 0.486 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.564 4.564 4.428 0.136 RESID 3 (S): C 173.407 173.407 174.306 -0.899 RESID 3 (S): CA 58.309 58.309 58.084 0.225 RESID 3 (S): CB 63.980 63.980 63.541 0.439 RESID 4 (N): N 120.204 120.204 117.827 2.377 RESID 4 (N): HA 5.217 5.217 5.090 0.127 RESID 4 (N): C 176.242 176.242 174.395 1.847 RESID 4 (N): CA 53.035 53.035 52.390 0.645 RESID 4 (N): CB 38.715 38.715 38.816 -0.101 RESID 4 (N): H 8.783 8.783 8.660 0.123 RESID 5 (V): N 122.598 122.598 119.426 3.172 RESID 5 (V): HA 3.770 3.770 4.330 -0.560 RESID 5 (V): C 177.222 177.222 174.616 2.606 RESID 5 (V): CA 65.806 65.806 60.798 5.008 RESID 5 (V): CB 30.855 30.855 34.694 -3.839 RESID 5 (V): H 8.326 8.326 7.380 0.946 RESID 6 (T): N 118.450 118.450 118.878 -0.428 RESID 6 (T): HA 4.682 4.682 4.467 0.215 RESID 6 (T): C 174.349 174.349 173.745 0.604 RESID 6 (T): CA 60.542 60.542 61.777 -1.235 RESID 6 (T): CB 69.771 69.771 69.614 0.158 RESID 6 (T): H 9.391 9.391 8.247 1.144 RESID 7 (N): N 120.847 120.847 119.726 1.121 RESID 7 (N): HA 4.555 4.555 4.503 0.052 RESID 7 (N): C 176.863 176.863 175.051 1.812 RESID 7 (N): CA 51.909 51.909 53.218 -1.309 RESID 7 (N): CB 38.059 38.059 37.840 0.219 RESID 7 (N): H 7.970 7.970 8.004 -0.034 RESID 8 (K): N 121.736 121.736 118.980 2.756 RESID 8 (K): HA 4.254 4.254 4.328 -0.074 RESID 8 (K): C 180.141 180.141 176.594 3.547 RESID 8 (K): CA 58.221 58.221 55.597 2.623 RESID 8 (K): CB 32.290 32.290 33.120 -0.830 RESID 8 (K): H 8.577 8.577 8.000 0.577 RESID 9 (T): N 110.800 110.800 111.794 -0.994 RESID 9 (T): HA 4.467 4.467 4.367 0.100 RESID 9 (T): C 174.484 174.484 173.507 0.977 RESID 9 (T): CA 61.242 61.242 60.916 0.326 RESID 9 (T): CB 69.009 69.009 69.753 -0.744 RESID 9 (T): H 8.695 8.695 8.360 0.335 RESID 10 (D): N 120.937 120.937 124.232 -3.295 RESID 10 (D): HA 4.823 4.823 4.797 0.026 RESID 10 (D): C 173.945 173.945 175.530 -1.585 RESID 10 (D): CA 52.486 52.486 54.217 -1.731 RESID 10 (D): CB 39.550 39.550 41.674 -2.124 RESID 10 (D): H 7.908 7.908 7.876 0.032 RESID 11 (P): HA 4.150 4.150 4.376 -0.226 RESID 11 (P): C 178.420 178.420 176.485 1.935 RESID 11 (P): CA 66.213 66.213 64.716 1.497 RESID 11 (P): CB 32.155 32.155 31.899 0.256 RESID 12 (R): N 116.349 116.349 112.286 4.063 RESID 12 (R): HA 4.095 4.095 4.779 -0.684 RESID 12 (R): C 180.445 180.445 176.321 4.124 RESID 12 (R): CA 59.571 59.571 56.280 3.291 RESID 12 (R): CB 29.235 29.235 29.952 -0.717 RESID 12 (R): H 7.944 7.944 8.054 -0.110 RESID 13 (S): N 119.401 119.401 115.098 4.303 RESID 13 (S): HA 4.053 4.053 4.733 -0.680 RESID 13 (S): C 175.325 175.325 175.439 -0.114 RESID 13 (S): CA 61.500 61.500 59.222 2.277 RESID 13 (S): CB 61.798 61.798 64.076 -2.278 RESID 13 (S): H 8.152 8.152 7.779 0.373 RESID 14 (M): N 120.254 120.254 117.412 2.842 RESID 14 (M): HA 4.090 4.090 4.273 -0.183 RESID 14 (M): C 178.575 178.575 175.520 3.055 RESID 14 (M): CA 58.317 58.317 57.593 0.724 RESID 14 (M): CB 31.466 31.466 33.005 -1.539 RESID 14 (M): H 8.241 8.241 8.005 0.236 RESID 15 (N): N 115.299 115.299 110.560 4.739 RESID 15 (N): HA 4.626 4.626 4.780 -0.154 RESID 15 (N): C 172.554 172.554 175.613 -3.059 RESID 15 (N): CA 54.060 54.060 53.038 1.022 RESID 15 (N): CB 38.796 38.796 38.961 -0.165 RESID 15 (N): H 7.962 7.962 8.268 -0.306 RESID 16 (S): N 106.079 106.079 113.332 -7.253 RESID 16 (S): HA 4.500 4.500 4.707 -0.207 RESID 16 (S): C 172.120 172.120 174.227 -2.107 RESID 16 (S): CA 56.814 56.814 58.014 -1.200 RESID 16 (S): CB 63.439 63.439 63.482 -0.043 RESID 16 (S): H 7.249 7.249 8.106 -0.857 RESID 17 (R): N 123.335 123.335 120.704 2.631 RESID 17 (R): HA 5.585 5.585 5.250 0.335 RESID 17 (R): C 174.490 174.490 174.980 -0.490 RESID 17 (R): CA 54.364 54.364 55.351 -0.987 RESID 17 (R): CB 32.858 32.858 33.910 -1.052 RESID 17 (R): H 7.400 7.400 7.488 -0.088 RESID 18 (V): N 122.241 122.241 118.219 4.022 RESID 18 (V): HA 4.717 4.717 4.649 0.068 RESID 18 (V): C 174.862 174.862 174.555 0.307 RESID 18 (V): CA 60.723 60.723 61.589 -0.866 RESID 18 (V): CB 34.281 34.281 34.539 -0.258 RESID 18 (V): H 9.264 9.264 8.498 0.766 RESID 19 (F): N 125.933 125.933 128.931 -2.998 RESID 19 (F): HA 4.466 4.466 4.514 -0.048 RESID 19 (F): C 171.966 171.966 173.584 -1.618 RESID 19 (F): CA 57.123 57.123 55.153 1.970 RESID 19 (F): CB 40.945 40.945 41.818 -0.873 RESID 19 (F): H 9.162 9.162 9.298 -0.136 RESID 20 (I): N 126.425 126.425 127.445 -1.020 RESID 20 (I): HA 3.869 3.869 4.126 -0.257 RESID 20 (I): C 173.048 173.048 174.276 -1.228 RESID 20 (I): CA 59.330 59.330 60.029 -0.699 RESID 20 (I): CB 39.035 39.035 38.575 0.460 RESID 20 (I): H 7.723 7.723 8.044 -0.321 RESID 21 (G): N 113.255 113.255 111.088 2.167 RESID 21 (G): C 173.768 173.768 174.345 -0.577 RESID 21 (G): CA 43.930 43.930 43.084 0.846 RESID 21 (G): H 8.498 8.498 8.310 0.188 RESID 22 (N): N 116.172 116.172 115.446 0.726 RESID 22 (N): HA 4.429 4.429 4.284 0.145 RESID 22 (N): C 174.204 174.204 174.635 -0.431 RESID 22 (N): CA 53.518 53.518 54.195 -0.677 RESID 22 (N): CB 38.775 38.775 38.417 0.358 RESID 22 (N): H 7.227 7.227 8.439 -1.212 RESID 23 (L): N 119.429 119.429 119.145 0.284 RESID 23 (L): HA 3.943 3.943 4.301 -0.358 RESID 23 (L): C 176.550 176.550 177.332 -0.782 RESID 23 (L): CA 52.577 52.577 54.547 -1.970 RESID 23 (L): CB 44.368 44.368 43.370 0.998 RESID 23 (L): H 7.110 7.110 7.474 -0.364 RESID 24 (N): N 122.292 122.292 122.104 0.188 RESID 24 (N): HA 5.072 5.072 4.549 0.523 RESID 24 (N): C 175.830 175.830 175.772 0.058 RESID 24 (N): CA 51.501 51.501 55.459 -3.958 RESID 24 (N): CB 35.591 35.591 38.226 -2.635 RESID 24 (N): H 8.975 8.975 8.943 0.032 RESID 25 (T): N 118.371 118.371 108.854 9.517 RESID 25 (T): HA 4.411 4.411 3.980 0.431 RESID 25 (T): C 175.285 175.285 174.660 0.625 RESID 25 (T): CA 63.453 63.453 63.540 -0.087 RESID 25 (T): CB 67.150 67.150 67.735 -0.585 RESID 25 (T): H 8.466 8.466 8.024 0.442 RESID 26 (L): N 121.017 121.017 119.241 1.776 RESID 26 (L): HA 4.207 4.207 4.389 -0.182 RESID 26 (L): C 178.243 178.243 177.320 0.923 RESID 26 (L): CA 56.739 56.739 55.981 0.758 RESID 26 (L): CB 41.132 41.132 42.107 -0.975 RESID 26 (L): H 7.583 7.583 7.984 -0.401 RESID 27 (V): N 115.968 115.968 114.877 1.091 RESID 27 (V): HA 4.025 4.025 4.273 -0.248 RESID 27 (V): C 175.199 175.199 175.600 -0.401 RESID 27 (V): CA 63.209 63.209 62.540 0.669 RESID 27 (V): CB 35.182 35.182 33.865 1.317 RESID 27 (V): H 6.846 6.846 7.633 -0.787 RESID 28 (V): N 121.753 121.753 120.823 0.930 RESID 28 (V): HA 3.867 3.867 4.006 -0.139 RESID 28 (V): C 174.351 174.351 174.865 -0.514 RESID 28 (V): CA 63.180 63.180 62.242 0.938 RESID 28 (V): CB 32.045 32.045 33.004 -0.959 RESID 28 (V): H 8.389 8.389 7.668 0.721 RESID 29 (K): N 124.108 124.108 121.953 2.155 RESID 29 (K): HA 4.628 4.628 4.541 0.087 RESID 29 (K): C 177.958 177.958 176.649 1.309 RESID 29 (K): CA 53.660 53.660 53.852 -0.192 RESID 29 (K): CB 34.456 34.456 34.303 0.153 RESID 29 (K): H 8.929 8.929 8.079 0.850 RESID 30 (K): N 123.352 123.352 122.329 1.023 RESID 30 (K): HA 3.663 3.663 3.928 -0.265 RESID 30 (K): C 177.638 177.638 178.070 -0.432 RESID 30 (K): CA 61.400 61.400 59.779 1.621 RESID 30 (K): CB 32.656 32.656 32.167 0.489 RESID 30 (K): H 8.994 8.994 8.727 0.267 RESID 31 (S): N 111.491 111.491 112.401 -0.910 RESID 31 (S): HA 4.175 4.175 4.354 -0.179 RESID 31 (S): C 177.616 177.616 174.851 2.765 RESID 31 (S): CA 61.402 61.402 59.691 1.711 RESID 31 (S): CB 61.541 61.541 62.937 -1.396 RESID 31 (S): H 8.686 8.686 8.403 0.283 RESID 32 (D): N 122.114 122.114 121.989 0.125 RESID 32 (D): HA 4.524 4.524 4.683 -0.159 RESID 32 (D): C 178.193 178.193 178.536 -0.343 RESID 32 (D): CA 57.195 57.195 56.568 0.627 RESID 32 (D): CB 41.813 41.813 41.359 0.454 RESID 32 (D): H 7.147 7.147 7.859 -0.712 RESID 33 (V): N 120.064 120.064 120.835 -0.771 RESID 33 (V): HA 3.468 3.468 3.873 -0.405 RESID 33 (V): C 178.623 178.623 177.298 1.325 RESID 33 (V): CA 67.337 67.337 66.150 1.187 RESID 33 (V): CB 31.296 31.296 31.515 -0.219 RESID 33 (V): H 7.939 7.939 7.882 0.057 RESID 34 (E): N 118.713 118.713 115.834 2.879 RESID 34 (E): HA 3.759 3.759 4.169 -0.410 RESID 34 (E): C 178.700 178.700 176.119 2.581 RESID 34 (E): CA 60.503 60.503 57.399 3.104 RESID 34 (E): CB 29.330 29.330 28.905 0.424 RESID 34 (E): H 8.641 8.641 7.986 0.655 RESID 35 (A): N 121.519 121.519 120.041 1.478 RESID 35 (A): HA 4.150 4.150 4.599 -0.449 RESID 35 (A): C 180.482 180.482 177.935 2.547 RESID 35 (A): CA 55.542 55.542 52.833 2.709 RESID 35 (A): CB 18.057 18.057 20.374 -2.317 RESID 35 (A): H 7.818 7.818 7.628 0.190 RESID 36 (I): N 117.410 117.410 117.654 -0.244 RESID 36 (I): HA 3.668 3.668 4.177 -0.509 RESID 36 (I): C 178.664 178.664 176.432 2.232 RESID 36 (I): CA 64.790 64.790 62.936 1.854 RESID 36 (I): CB 39.785 39.785 39.282 0.503 RESID 36 (I): H 7.778 7.778 7.659 0.119 RESID 37 (F): N 113.502 113.502 116.909 -3.407 RESID 37 (F): HA 4.363 4.363 4.852 -0.489 RESID 37 (F): C 179.622 179.622 177.596 2.026 RESID 37 (F): CA 62.703 62.703 58.706 3.997 RESID 37 (F): CB 37.184 37.184 40.394 -3.209 RESID 37 (F): H 8.587 8.587 7.840 0.747 RESID 38 (S): N 122.010 122.010 115.275 6.735 RESID 38 (S): HA 4.819 4.819 4.715 0.104 RESID 38 (S): C 175.438 175.438 175.402 0.036 RESID 38 (S): CA 61.462 61.462 59.764 1.698 RESID 38 (S): CB 62.737 62.737 62.899 -0.162 RESID 38 (S): H 8.827 8.827 8.676 0.151 RESID 39 (K): N 119.345 119.345 117.503 1.842 RESID 39 (K): HA 3.967 3.967 4.230 -0.263 RESID 39 (K): C 177.063 177.063 176.279 0.784 RESID 39 (K): CA 58.259 58.259 57.353 0.906 RESID 39 (K): CB 31.562 31.562 31.764 -0.202 RESID 39 (K): H 7.057 7.057 8.147 -1.090 RESID 40 (Y): N 114.420 114.420 119.069 -4.649 RESID 40 (Y): HA 4.281 4.281 4.575 -0.294 RESID 40 (Y): C 174.841 174.841 174.478 0.363 RESID 40 (Y): CA 58.856 58.856 58.045 0.811 RESID 40 (Y): CB 38.361 38.361 40.534 -2.173 RESID 40 (Y): H 6.956 6.956 7.700 -0.744 RESID 41 (G): N 106.506 106.506 105.267 1.239 RESID 41 (G): C 170.572 170.572 172.107 -1.535 RESID 41 (G): CA 44.571 44.571 45.347 -0.776 RESID 41 (G): H 7.430 7.430 7.432 -0.002 RESID 42 (K): N 117.771 117.771 121.242 -3.471 RESID 42 (K): HA 4.201 4.201 4.583 -0.382 RESID 42 (K): C 176.535 176.535 176.268 0.267 RESID 42 (K): CA 57.132 57.132 54.660 2.472 RESID 42 (K): CB 32.956 32.956 32.655 0.301 RESID 42 (K): H 8.037 8.037 8.349 -0.312 RESID 43 (I): N 127.134 127.134 126.866 0.268 RESID 43 (I): HA 4.026 4.026 4.359 -0.333 RESID 43 (I): C 176.992 176.992 176.012 0.980 RESID 43 (I): CA 61.396 61.396 61.861 -0.465 RESID 43 (I): CB 38.867 38.867 38.797 0.070 RESID 43 (I): H 8.720 8.720 8.503 0.217 RESID 44 (V): N 121.988 121.988 119.877 2.111 RESID 44 (V): HA 4.368 4.368 4.541 -0.173 RESID 44 (V): C 176.854 176.854 175.039 1.815 RESID 44 (V): CA 61.885 61.885 60.749 1.135 RESID 44 (V): CB 32.472 32.472 32.944 -0.472 RESID 44 (V): H 8.707 8.707 8.961 -0.254 RESID 45 (G): N 109.497 109.497 108.241 1.256 RESID 45 (G): C 171.265 171.265 171.729 -0.464 RESID 45 (G): CA 45.017 45.017 45.726 -0.709 RESID 45 (G): H 7.541 7.541 7.561 -0.020 RESID 46 (C): N 124.565 124.565 121.030 3.535 RESID 46 (C): HA 5.011 5.011 5.334 -0.323 RESID 46 (C): C 172.072 172.072 172.428 -0.356 RESID 46 (C): CA 57.984 57.984 57.408 0.576 RESID 46 (C): CB 28.329 28.329 30.951 -2.622 RESID 46 (C): H 8.983 8.983 8.701 0.282 RESID 47 (S): N 122.911 122.911 118.843 4.068 RESID 47 (S): HA 4.906 4.906 4.763 0.143 RESID 47 (S): C 171.848 171.848 171.600 0.248 RESID 47 (S): CA 56.487 56.487 57.257 -0.770 RESID 47 (S): CB 65.679 65.679 65.657 0.022 RESID 47 (S): H 8.568 8.568 9.144 -0.576 RESID 48 (V): N 121.488 121.488 120.130 1.358 RESID 48 (V): HA 4.142 4.142 4.133 0.009 RESID 48 (V): C 173.990 173.990 173.754 0.236 RESID 48 (V): CA 62.247 62.247 60.941 1.306 RESID 48 (V): CB 33.867 33.867 35.100 -1.233 RESID 48 (V): H 8.588 8.588 8.102 0.486 RESID 49 (H): N 130.227 130.227 125.116 5.111 RESID 49 (H): HA 4.409 4.409 4.735 -0.326 RESID 49 (H): C 173.949 173.949 173.630 0.319 RESID 49 (H): CA 54.666 54.666 54.136 0.530 RESID 49 (H): CB 31.118 31.118 32.011 -0.893 RESID 49 (H): H 8.380 8.380 8.554 -0.174 RESID 50 (K): N 121.171 121.171 119.494 1.677 RESID 50 (K): HA 4.434 4.434 3.962 0.472 RESID 50 (K): C 175.527 175.527 177.172 -1.645 RESID 50 (K): CA 55.918 55.918 56.614 -0.696 RESID 50 (K): CB 30.421 30.421 32.649 -2.228 RESID 50 (K): H 7.717 7.717 8.205 -0.488 RESID 51 (G): N 113.993 113.993 111.001 2.992 RESID 51 (G): C 174.252 174.252 173.103 1.149 RESID 51 (G): CA 45.407 45.407 46.441 -1.034 RESID 51 (G): H 9.404 9.404 8.933 0.471 RESID 52 (F): N 112.326 112.326 114.770 -2.444 RESID 52 (F): HA 5.292 5.292 5.637 -0.345 RESID 52 (F): C 171.605 171.605 172.977 -1.372 RESID 52 (F): CA 55.254 55.254 54.267 0.988 RESID 52 (F): CB 41.041 41.041 41.376 -0.335 RESID 52 (F): H 7.006 7.006 7.098 -0.092 RESID 53 (A): N 119.722 119.722 119.130 0.592 RESID 53 (A): HA 4.808 4.808 4.782 0.026 RESID 53 (A): C 173.029 173.029 174.517 -1.488 RESID 53 (A): CA 50.296 50.296 50.924 -0.628 RESID 53 (A): CB 24.799 24.799 22.506 2.293 RESID 53 (A): H 8.677 8.677 8.418 0.259 RESID 54 (F): N 112.104 112.104 116.349 -4.245 RESID 54 (F): HA 5.580 5.580 5.725 -0.145 RESID 54 (F): C 175.794 175.794 174.294 1.500 RESID 54 (F): CA 56.714 56.714 56.809 -0.095 RESID 54 (F): CB 44.286 44.286 44.403 -0.117 RESID 54 (F): H 8.797 8.797 8.880 -0.083 RESID 55 (V): N 118.542 118.542 120.552 -2.010 RESID 55 (V): HA 4.213 4.213 4.449 -0.236 RESID 55 (V): C 172.806 172.806 173.840 -1.034 RESID 55 (V): CA 61.928 61.928 60.986 0.942 RESID 55 (V): CB 34.920 34.920 35.900 -0.980 RESID 55 (V): H 8.295 8.295 8.613 -0.318 RESID 56 (Q): N 128.473 128.473 123.548 4.925 RESID 56 (Q): HA 4.570 4.570 4.757 -0.187 RESID 56 (Q): C 173.893 173.893 174.304 -0.411 RESID 56 (Q): CA 54.264 54.264 53.974 0.290 RESID 56 (Q): CB 32.070 32.070 30.656 1.414 RESID 56 (Q): H 9.263 9.263 8.863 0.400 RESID 57 (Y): N 127.679 127.679 125.484 2.195 RESID 57 (Y): HA 5.287 5.287 5.198 0.089 RESID 57 (Y): C 175.609 175.609 176.851 -1.242 RESID 57 (Y): CA 58.668 58.668 57.643 1.025 RESID 57 (Y): CB 40.034 40.034 40.015 0.019 RESID 57 (Y): H 8.928 8.928 8.816 0.112 RESID 58 (V): N 116.710 116.710 117.711 -1.001 RESID 58 (V): HA 4.115 4.115 3.896 0.219 RESID 58 (V): C 175.859 175.859 174.838 1.021 RESID 58 (V): CA 64.058 64.058 64.359 -0.301 RESID 58 (V): CB 33.013 33.013 32.175 0.838 RESID 58 (V): H 9.479 9.479 8.677 0.802 RESID 59 (N): N 112.455 112.455 112.752 -0.297 RESID 59 (N): HA 5.159 5.159 4.789 0.370 RESID 59 (N): C 174.482 174.482 175.253 -0.771 RESID 59 (N): CA 51.942 51.942 51.907 0.035 RESID 59 (N): CB 42.192 42.192 40.115 2.077 RESID 59 (N): H 7.218 7.218 7.486 -0.268 RESID 60 (E): N 124.337 124.337 121.089 3.248 RESID 60 (E): HA 4.319 4.319 4.281 0.038 RESID 60 (E): C 178.201 178.201 178.367 -0.166 RESID 60 (E): CA 58.740 58.740 59.356 -0.616 RESID 60 (E): CB 30.357 30.357 30.070 0.287 RESID 60 (E): H 8.808 8.808 9.004 -0.196 RESID 61 (R): N 118.265 118.265 119.816 -1.551 RESID 61 (R): HA 3.997 3.997 4.063 -0.066 RESID 61 (R): C 179.340 179.340 178.581 0.759 RESID 61 (R): CA 59.479 59.479 58.715 0.764 RESID 61 (R): CB 29.354 29.354 29.257 0.097 RESID 61 (R): H 8.630 8.630 8.505 0.125 RESID 62 (N): N 118.081 118.081 117.769 0.312 RESID 62 (N): HA 4.280 4.280 4.277 0.003 RESID 62 (N): C 174.851 174.851 176.722 -1.871 RESID 62 (N): CA 56.452 56.452 56.259 0.193 RESID 62 (N): CB 39.018 39.018 38.317 0.701 RESID 62 (N): H 7.785 7.785 8.970 -1.185 RESID 63 (A): N 119.543 119.543 123.253 -3.710 RESID 63 (A): HA 3.756 3.756 4.441 -0.685 RESID 63 (A): C 178.861 178.861 179.548 -0.687 RESID 63 (A): CA 54.961 54.961 55.129 -0.168 RESID 63 (A): CB 18.540 18.540 18.768 -0.228 RESID 63 (A): H 6.779 6.779 7.394 -0.615 RESID 64 (R): N 114.965 114.965 117.399 -2.434 RESID 64 (R): HA 3.842 3.842 4.089 -0.247 RESID 64 (R): C 179.775 179.775 178.603 1.172 RESID 64 (R): CA 60.190 60.190 57.628 2.562 RESID 64 (R): CB 29.313 29.313 29.477 -0.164 RESID 64 (R): H 8.755 8.755 8.436 0.319 RESID 65 (A): N 123.704 123.704 121.813 1.891 RESID 65 (A): HA 4.130 4.130 4.233 -0.103 RESID 65 (A): C 179.560 179.560 178.727 0.833 RESID 65 (A): CA 54.979 54.979 54.947 0.032 RESID 65 (A): CB 17.892 17.892 18.311 -0.419 RESID 65 (A): H 7.823 7.823 7.567 0.256 RESID 66 (A): N 123.797 123.797 119.016 4.781 RESID 66 (A): HA 2.076 2.076 3.520 -1.444 RESID 66 (A): C 179.259 179.259 179.387 -0.128 RESID 66 (A): CA 54.288 54.288 54.042 0.246 RESID 66 (A): CB 19.275 19.275 19.115 0.160 RESID 66 (A): H 7.545 7.545 7.536 0.009 RESID 67 (V): N 116.549 116.549 118.160 -1.611 RESID 67 (V): HA 3.354 3.354 3.817 -0.463 RESID 67 (V): C 177.744 177.744 176.500 1.244 RESID 67 (V): CA 66.533 66.533 65.993 0.540 RESID 67 (V): CB 31.969 31.969 31.723 0.246 RESID 67 (V): H 7.619 7.619 8.498 -0.879 RESID 68 (A): N 118.193 118.193 119.356 -1.163 RESID 68 (A): HA 4.127 4.127 4.487 -0.360 RESID 68 (A): C 180.748 180.748 177.974 2.774 RESID 68 (A): CA 54.361 54.361 52.860 1.501 RESID 68 (A): CB 18.128 18.128 19.347 -1.219 RESID 68 (A): H 7.550 7.550 7.544 0.006 RESID 69 (G): N 103.773 103.773 106.963 -3.190 RESID 69 (G): C 175.626 175.626 175.396 0.230 RESID 69 (G): CA 46.126 46.126 45.561 0.565 RESID 69 (G): H 8.140 8.140 7.509 0.631 RESID 70 (E): N 114.547 114.547 118.211 -3.664 RESID 70 (E): HA 4.636 4.636 4.232 0.404 RESID 70 (E): C 176.391 176.391 175.539 0.852 RESID 70 (E): CA 55.159 55.159 55.634 -0.475 RESID 70 (E): CB 31.265 31.265 30.396 0.869 RESID 70 (E): H 7.654 7.654 7.687 -0.033 RESID 71 (D): N 118.202 118.202 120.027 -1.825 RESID 71 (D): HA 4.287 4.287 4.292 -0.005 RESID 71 (D): C 178.698 178.698 177.719 0.979 RESID 71 (D): CA 57.531 57.531 55.993 1.538 RESID 71 (D): CB 41.371 41.371 40.938 0.433 RESID 71 (D): H 8.020 8.020 7.497 0.523 RESID 72 (G): N 114.301 114.301 114.652 -0.351 RESID 72 (G): C 173.791 173.791 173.621 0.170 RESID 72 (G): CA 45.759 45.759 45.167 0.592 RESID 72 (G): H 8.305 8.305 8.434 -0.129 RESID 73 (R): N 121.994 121.994 118.460 3.534 RESID 73 (R): HA 4.195 4.195 4.535 -0.340 RESID 73 (R): C 175.187 175.187 174.888 0.299 RESID 73 (R): CA 56.502 56.502 54.775 1.728 RESID 73 (R): CB 31.252 31.252 31.801 -0.549 RESID 73 (R): H 7.980 7.980 7.740 0.240 RESID 74 (M): N 125.081 125.081 122.009 3.072 RESID 74 (M): HA 4.823 4.823 5.123 -0.300 RESID 74 (M): C 175.726 175.726 175.127 0.599 RESID 74 (M): CA 55.029 55.029 55.187 -0.158 RESID 74 (M): CB 33.092 33.092 34.587 -1.495 RESID 74 (M): H 8.712 8.712 8.411 0.301 RESID 75 (I): N 127.490 127.490 125.507 1.983 RESID 75 (I): HA 4.382 4.382 4.484 -0.102 RESID 75 (I): C 175.276 175.276 175.492 -0.216 RESID 75 (I): CA 59.804 59.804 60.848 -1.044 RESID 75 (I): CB 40.396 40.396 41.168 -0.772 RESID 75 (I): H 8.589 8.589 8.959 -0.370 RESID 76 (A): N 132.147 132.147 127.592 4.555 RESID 76 (A): HA 4.038 4.038 4.036 0.002 RESID 76 (A): C 177.205 177.205 177.761 -0.556 RESID 76 (A): CA 52.934 52.934 54.066 -1.132 RESID 76 (A): CB 17.148 17.148 16.994 0.154 RESID 76 (A): H 9.547 9.547 8.966 0.581 RESID 77 (G): N 101.695 101.695 101.887 -0.192 RESID 77 (G): C 174.205 174.205 174.159 0.046 RESID 77 (G): CA 45.763 45.763 44.955 0.808 RESID 77 (G): H 8.445 8.445 8.330 0.115 RESID 78 (Q): N 119.020 119.020 118.712 0.308 RESID 78 (Q): HA 4.729 4.729 4.717 0.012 RESID 78 (Q): C 174.046 174.046 174.250 -0.204 RESID 78 (Q): CA 54.195 54.195 54.178 0.017 RESID 78 (Q): CB 31.889 31.889 32.804 -0.916 RESID 78 (Q): H 7.720 7.720 7.853 -0.133 RESID 79 (V): N 123.374 123.374 121.656 1.718 RESID 79 (V): HA 4.012 4.012 4.948 -0.936 RESID 79 (V): C 176.347 176.347 175.630 0.717 RESID 79 (V): CA 62.655 62.655 61.278 1.377 RESID 79 (V): CB 32.084 32.084 33.052 -0.968 RESID 79 (V): H 8.532 8.532 8.395 0.137 RESID 80 (L): N 128.569 128.569 122.565 6.004 RESID 80 (L): HA 4.287 4.287 4.915 -0.628 RESID 80 (L): C 176.521 176.521 175.245 1.276 RESID 80 (L): CA 56.063 56.063 52.161 3.902 RESID 80 (L): CB 42.821 42.821 43.119 -0.298 RESID 80 (L): H 9.014 9.014 8.199 0.815 RESID 81 (D): N 124.359 124.359 122.662 1.697 RESID 81 (D): HA 5.225 5.225 5.132 0.093 RESID 81 (D): C 174.659 174.659 175.345 -0.686 RESID 81 (D): CA 52.955 52.955 52.930 0.025 RESID 81 (D): CB 42.672 42.672 41.615 1.057 RESID 81 (D): H 7.850 7.850 8.357 -0.507 RESID 82 (I): N 123.155 123.155 126.497 -3.342 RESID 82 (I): HA 5.402 5.402 4.932 0.470 RESID 82 (I): C 174.520 174.520 175.287 -0.767 RESID 82 (I): CA 59.232 59.232 60.179 -0.947 RESID 82 (I): CB 40.963 40.963 39.644 1.319 RESID 82 (I): H 9.086 9.086 8.530 0.556 RESID 83 (N): N 116.417 116.417 122.646 -6.229 RESID 83 (N): HA 4.847 4.847 5.002 -0.155 RESID 83 (N): C 174.565 174.565 173.750 0.815 RESID 83 (N): CA 53.048 53.048 52.117 0.931 RESID 83 (N): CB 43.110 43.110 42.335 0.775 RESID 83 (N): H 8.495 8.495 8.599 -0.104 RESID 84 (L): N 123.786 123.786 121.233 2.553 RESID 84 (L): HA 4.722 4.722 4.431 0.291 RESID 84 (L): C 180.968 180.968 178.547 2.421 RESID 84 (L): CA 56.300 56.300 56.555 -0.255 RESID 84 (L): CB 41.316 41.316 43.528 -2.212 RESID 84 (L): H 9.427 9.427 8.799 0.628 RESID 85 (A): N 127.571 127.571 125.002 2.569 RESID 85 (A): HA 4.048 4.048 4.401 -0.353 RESID 85 (A): C 177.931 177.931 176.498 1.433 RESID 85 (A): CA 56.296 56.296 54.065 2.231 RESID 85 (A): CB 17.953 17.953 19.031 -1.078 RESID 85 (A): H 9.295 9.295 8.836 0.459 RESID 86 (A): N 115.985 115.985 118.091 -2.106 RESID 86 (A): HA 4.411 4.411 4.388 0.023 RESID 86 (A): C 176.152 176.152 176.702 -0.550 RESID 86 (A): CA 51.772 51.772 51.980 -0.208 RESID 86 (A): CB 19.325 19.325 19.000 0.325 RESID 86 (A): H 8.657 8.657 8.030 0.627 RESID 87 (E): N 118.975 118.975 119.500 -0.525 RESID 87 (E): HA 4.735 4.735 4.622 0.113 RESID 87 (E): C 171.676 171.676 174.034 -2.358 RESID 87 (E): CA 53.148 53.148 53.189 -0.041 RESID 87 (E): CB 29.916 29.916 29.763 0.153 RESID 87 (E): H 7.913 7.913 7.895 0.018 RESID 88 (P): HA 4.347 4.347 4.511 -0.164 RESID 88 (P): C 177.303 177.303 176.417 0.886 RESID 88 (P): CA 62.878 62.878 63.025 -0.147 RESID 88 (P): CB 31.902 31.902 30.500 1.402 RESID 89 (K): N 121.335 121.335 120.843 0.492 RESID 89 (K): HA 4.240 4.240 4.232 0.008 RESID 89 (K): C 177.689 177.689 176.479 1.210 RESID 89 (K): CA 56.751 56.751 57.367 -0.616 RESID 89 (K): CB 33.436 33.436 32.463 0.973 RESID 89 (K): H 8.020 8.020 8.400 -0.380 RESID 90 (V): N 120.786 120.786 118.189 2.597 RESID 90 (V): HA 3.922 3.922 4.057 -0.135 RESID 90 (V): C 176.169 176.169 175.748 0.421 RESID 90 (V): CA 63.298 63.298 60.936 2.362 RESID 90 (V): CB 32.267 32.267 33.482 -1.215 RESID 90 (V): H 8.232 8.232 7.653 0.579 RESID 91 (N): N 119.214 119.214 122.569 -3.355 RESID 91 (N): HA 4.659 4.659 4.643 0.016 RESID 91 (N): C 175.172 175.172 176.200 -1.028 RESID 91 (N): CA 53.028 53.028 53.990 -0.963 RESID 91 (N): CB 38.169 38.169 38.713 -0.544 RESID 91 (N): H 8.453 8.453 8.799 -0.346 RESID 92 (R): N 120.709 120.709 117.587 3.122 RESID 92 (R): HA 4.254 4.254 3.857 0.397 RESID 92 (R): C 176.991 176.991 177.202 -0.211 RESID 92 (R): CA 56.500 56.500 58.504 -2.003 RESID 92 (R): CB 30.607 30.607 28.927 1.680 RESID 92 (R): H 7.925 7.925 8.343 -0.418 RESID 93 (G): N 110.299 110.299 106.650 3.649 RESID 93 (G): C 174.245 174.245 174.041 0.204 RESID 93 (G): CA 45.416 45.416 45.714 -0.298 RESID 93 (G): H 8.593 8.593 8.289 0.304 RESID 94 (K): N 120.781 120.781 115.634 5.147 RESID 94 (K): HA 4.294 4.294 4.027 0.267 RESID 94 (K): C 176.524 176.524 175.289 1.235 RESID 94 (K): CA 56.107 56.107 57.753 -1.646 RESID 94 (K): CB 33.140 33.140 31.267 1.873 RESID 94 (K): H 8.126 8.126 8.557 -0.431 RESID 95 (A): N 125.012 125.012 117.873 7.139 RESID 95 (A): HA 4.299 4.299 4.590 -0.291 RESID 95 (A): C 178.324 178.324 177.590 0.734 RESID 95 (A): CA 52.801 52.801 52.078 0.723 RESID 95 (A): CB 19.178 19.178 20.943 -1.765 RESID 95 (A): H 8.435 8.435 7.403 1.032 RESID 96 (G): N 108.312 108.312 107.626 0.686 RESID 96 (G): C 174.095 174.095 174.899 -0.804 RESID 96 (G): CA 45.282 45.282 46.070 -0.788 RESID 96 (G): H 8.414 8.414 8.107 0.307 RESID 97 (V): N 119.818 119.818 118.304 1.514 RESID 97 (V): HA 4.072 4.072 3.952 0.120 RESID 97 (V): C 176.155 176.155 176.153 0.002 RESID 97 (V): CA 62.344 62.344 63.617 -1.274 RESID 97 (V): CB 32.757 32.757 31.921 0.836 RESID 97 (V): H 7.919 7.919 8.059 -0.140 RESID 98 (K): N 125.912 125.912 120.617 5.295 RESID 98 (K): HA 4.333 4.333 4.199 0.134 RESID 98 (K): C 176.426 176.426 176.180 0.246 RESID 98 (K): CA 56.169 56.169 56.349 -0.180 RESID 98 (K): CB 33.048 33.048 32.600 0.448 RESID 98 (K): H 8.466 8.466 8.031 0.435 RESID 99 (R): N 123.544 123.544 121.430 2.114 RESID 99 (R): HA 4.369 4.369 4.423 -0.054 RESID 99 (R): C 176.230 176.230 176.009 0.221 RESID 99 (R): CA 55.994 55.994 55.579 0.415 RESID 99 (R): CB 31.164 31.164 31.066 0.098 RESID 99 (R): H 8.468 8.468 8.359 0.109 RESID 100 (S): N 117.781 117.781 115.520 2.261 RESID 100 (S): HA 4.452 4.452 4.494 -0.042 RESID 100 (S): C 174.555 174.555 176.410 -1.855 RESID 100 (S): CA 58.036 58.036 57.101 0.935 RESID 100 (S): CB 64.139 64.139 64.575 -0.436 RESID 100 (S): H 8.507 8.507 8.405 0.102 RESID 101 (A): N 126.090 126.090 130.332 -4.242 RESID 101 (A): HA 4.270 4.270 4.203 0.067 RESID 101 (A): C 178.046 178.046 177.449 0.597 RESID 101 (A): CA 53.270 53.270 54.155 -0.885 RESID 101 (A): CB 19.032 19.032 18.297 0.735 RESID 101 (A): H 8.529 8.529 8.846 -0.317 RESID 102 (A): N 121.750 121.750 119.063 2.687 RESID 102 (A): HA 4.227 4.227 4.531 -0.304 RESID 102 (A): C 178.253 178.253 177.868 0.385 RESID 102 (A): CA 52.995 52.995 52.661 0.334 RESID 102 (A): CB 19.078 19.078 20.068 -0.990 RESID 102 (A): H 8.219 8.219 7.557 0.662 RESID 103 (E): N 118.819 118.819 117.903 0.916 RESID 103 (E): HA 4.202 4.202 4.549 -0.347 RESID 103 (E): C 176.515 176.515 177.392 -0.877 RESID 103 (E): CA 56.669 56.669 55.881 0.788 RESID 103 (E): CB 30.162 30.162 29.600 0.562 RESID 103 (E): H 8.100 8.100 8.075 0.025 RESID 104 (M): N 120.178 120.178 117.965 2.213 RESID 104 (M): HA 4.332 4.332 4.114 0.218 RESID 104 (M): C 175.861 175.861 176.967 -1.106 RESID 104 (M): CA 55.869 55.869 58.568 -2.699 RESID 104 (M): CB 32.993 32.993 33.055 -0.062 RESID 104 (M): H 8.086 8.086 7.753 0.333 RESID 105 (Y): N 120.369 120.369 115.576 4.793 RESID 105 (Y): HA 4.652 4.652 4.617 0.035 RESID 105 (Y): C 175.318 175.318 176.924 -1.606 RESID 105 (Y): CA 57.585 57.585 57.482 0.103 RESID 105 (Y): CB 38.891 38.891 38.406 0.485 RESID 105 (Y): H 8.137 8.137 7.848 0.289 N HA C CA CB H RESID 4 (N): 2.377 0.127 1.847 0.645 -0.101 0.123 RESID 5 (V): 3.172 -0.560 2.606 5.008 -3.839 0.946 RESID 6 (T): -0.428 0.215 0.604 -1.235 0.158 1.144 RESID 7 (N): 1.121 0.052 1.812 -1.309 0.219 -0.034 RESID 8 (K): 2.756 -0.074 3.547 2.623 -0.830 0.577 RESID 9 (T): -0.994 0.100 0.977 0.326 -0.744 0.335 RESID 10 (D): -3.295 0.026 -1.585 -1.731 -2.124 0.032 RESID 11 (P): ----- -0.226 1.935 1.497 0.256 ----- RESID 12 (R): 4.063 -0.684 4.124 3.291 -0.717 -0.110 RESID 13 (S): 4.303 -0.680 -0.114 2.277 -2.278 0.373 RESID 14 (M): 2.842 -0.183 3.055 0.724 -1.539 0.236 RESID 15 (N): 4.739 -0.154 -3.059 1.022 -0.165 -0.306 RESID 16 (S): -7.253 -0.207 -2.107 -1.200 -0.043 -0.857 RESID 17 (R): 2.631 0.335 -0.490 -0.987 -1.052 -0.088 RESID 18 (V): 4.022 0.068 0.307 -0.866 -0.258 0.766 RESID 19 (F): -2.998 -0.048 -1.618 1.970 -0.873 -0.136 RESID 20 (I): -1.020 -0.257 -1.228 -0.699 0.460 -0.321 RESID 21 (G): 2.167 ----- -0.577 0.846 ----- 0.188 RESID 22 (N): 0.726 0.145 -0.431 -0.677 0.358 -1.212 RESID 23 (L): 0.284 -0.358 -0.782 -1.970 0.998 -0.364 RESID 24 (N): 0.188 0.523 0.058 -3.958 -2.635 0.032 RESID 25 (T): 9.517 0.431 0.625 -0.087 -0.585 0.442 RESID 26 (L): 1.776 -0.182 0.923 0.758 -0.975 -0.401 RESID 27 (V): 1.091 -0.248 -0.401 0.669 1.317 -0.787 RESID 28 (V): 0.930 -0.139 -0.514 0.938 -0.959 0.721 RESID 29 (K): 2.155 0.087 1.309 -0.192 0.153 0.850 RESID 30 (K): 1.023 -0.265 -0.432 1.621 0.489 0.267 RESID 31 (S): -0.910 -0.179 2.765 1.711 -1.396 0.283 RESID 32 (D): 0.125 -0.159 -0.343 0.627 0.454 -0.712 RESID 33 (V): -0.771 -0.405 1.325 1.187 -0.219 0.057 RESID 34 (E): 2.879 -0.410 2.581 3.104 0.424 0.655 RESID 35 (A): 1.478 -0.449 2.547 2.709 -2.317 0.190 RESID 36 (I): -0.244 -0.509 2.232 1.854 0.503 0.119 RESID 37 (F): -3.407 -0.489 2.026 3.997 -3.209 0.747 RESID 38 (S): 6.735 0.104 0.036 1.698 -0.162 0.151 RESID 39 (K): 1.842 -0.263 0.784 0.906 -0.202 -1.090 RESID 40 (Y): -4.649 -0.294 0.363 0.811 -2.173 -0.744 RESID 41 (G): 1.239 ----- -1.535 -0.776 ----- -0.002 RESID 42 (K): -3.471 -0.382 0.267 2.472 0.301 -0.312 RESID 43 (I): 0.268 -0.333 0.980 -0.465 0.070 0.217 RESID 44 (V): 2.111 -0.173 1.815 1.135 -0.472 -0.254 RESID 45 (G): 1.256 ----- -0.464 -0.709 ----- -0.020 RESID 46 (C): 3.535 -0.323 -0.356 0.576 -2.622 0.282 RESID 47 (S): 4.068 0.143 0.248 -0.770 0.022 -0.576 RESID 48 (V): 1.358 0.009 0.236 1.306 -1.233 0.486 RESID 49 (H): 5.111 -0.326 0.319 0.530 -0.893 -0.174 RESID 50 (K): 1.677 0.472 -1.645 -0.696 -2.228 -0.488 RESID 51 (G): 2.992 ----- 1.149 -1.034 ----- 0.471 RESID 52 (F): -2.444 -0.345 -1.372 0.988 -0.335 -0.092 RESID 53 (A): 0.592 0.026 -1.488 -0.628 2.293 0.259 RESID 54 (F): -4.245 -0.145 1.500 -0.095 -0.117 -0.083 RESID 55 (V): -2.010 -0.236 -1.034 0.942 -0.980 -0.318 RESID 56 (Q): 4.925 -0.187 -0.411 0.290 1.414 0.400 RESID 57 (Y): 2.195 0.089 -1.242 1.025 0.019 0.112 RESID 58 (V): -1.001 0.219 1.021 -0.301 0.838 0.802 RESID 59 (N): -0.297 0.370 -0.771 0.035 2.077 -0.268 RESID 60 (E): 3.248 0.038 -0.166 -0.616 0.287 -0.196 RESID 61 (R): -1.551 -0.066 0.759 0.764 0.097 0.125 RESID 62 (N): 0.312 0.003 -1.871 0.193 0.701 -1.185 RESID 63 (A): -3.710 -0.685 -0.687 -0.168 -0.228 -0.615 RESID 64 (R): -2.434 -0.247 1.172 2.562 -0.164 0.319 RESID 65 (A): 1.891 -0.103 0.833 0.032 -0.419 0.256 RESID 66 (A): 4.781 -1.444 -0.128 0.246 0.160 0.009 RESID 67 (V): -1.611 -0.463 1.244 0.540 0.246 -0.879 RESID 68 (A): -1.163 -0.360 2.774 1.501 -1.219 0.006 RESID 69 (G): -3.190 ----- 0.230 0.565 ----- 0.631 RESID 70 (E): -3.664 0.404 0.852 -0.475 0.869 -0.033 RESID 71 (D): -1.825 -0.005 0.979 1.538 0.433 0.523 RESID 72 (G): -0.351 ----- 0.170 0.592 ----- -0.129 RESID 73 (R): 3.534 -0.340 0.299 1.728 -0.549 0.240 RESID 74 (M): 3.072 -0.300 0.599 -0.158 -1.495 0.301 RESID 75 (I): 1.983 -0.102 -0.216 -1.044 -0.772 -0.370 RESID 76 (A): 4.555 0.002 -0.556 -1.132 0.154 0.581 RESID 77 (G): -0.192 ----- 0.046 0.808 ----- 0.115 RESID 78 (Q): 0.308 0.012 -0.204 0.017 -0.916 -0.133 RESID 79 (V): 1.718 -0.936 0.717 1.377 -0.968 0.137 RESID 80 (L): 6.004 -0.628 1.276 3.902 -0.298 0.815 RESID 81 (D): 1.697 0.093 -0.686 0.025 1.057 -0.507 RESID 82 (I): -3.342 0.470 -0.767 -0.947 1.319 0.556 RESID 83 (N): -6.229 -0.155 0.815 0.931 0.775 -0.104 RESID 84 (L): 2.553 0.291 2.421 -0.255 -2.212 0.628 RESID 85 (A): 2.569 -0.353 1.433 2.231 -1.078 0.459 RESID 86 (A): -2.106 0.023 -0.550 -0.208 0.325 0.627 RESID 87 (E): -0.525 0.113 -2.358 -0.041 0.153 0.018 RESID 88 (P): ----- -0.164 0.886 -0.147 1.402 ----- RESID 89 (K): 0.492 0.008 1.210 -0.616 0.973 -0.380 RESID 90 (V): 2.597 -0.135 0.421 2.362 -1.215 0.579 RESID 91 (N): -3.355 0.016 -1.028 -0.963 -0.544 -0.346 RESID 92 (R): 3.122 0.397 -0.211 -2.003 1.680 -0.418 RESID 93 (G): 3.649 ----- 0.204 -0.298 ----- 0.304 RESID 94 (K): 5.147 0.267 1.235 -1.646 1.873 -0.431 RESID 95 (A): 7.139 -0.291 0.734 0.723 -1.765 1.032 RESID 96 (G): 0.686 ----- -0.804 -0.788 ----- 0.307 RESID 97 (V): 1.514 0.120 0.002 -1.274 0.836 -0.140 RESID 98 (K): 5.295 0.134 0.246 -0.180 0.448 0.435 RESID 99 (R): 2.114 -0.054 0.221 0.415 0.098 0.109 RESID 100 (S): 2.261 -0.042 -1.855 0.935 -0.436 0.102 RESID 101 (A): -4.242 0.067 0.597 -0.885 0.735 -0.317 RESID 102 (A): 2.687 -0.304 0.385 0.334 -0.990 0.662 RESID 103 (E): 0.916 -0.347 -0.877 0.788 0.562 0.025 RESID 104 (M): 2.213 0.218 -1.106 -2.699 -0.062 0.333 RESID 105 (Y): 4.793 0.035 -1.606 0.103 0.485 0.289 DATA CS_STAT_INFO N RMS: 3.155 ppm Count: 100 Average Difference: -1.002 +/- 3.007 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 112 Average Difference: 0.057 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.356 ppm Count: 103 Average Difference: -0.273 +/- 1.335 ppm DATA CS_STAT_INFO CA RMS: 1.473 ppm Count: 103 Average Difference: -0.394 +/- 1.426 ppm DATA CS_STAT_INFO CB RMS: 1.174 ppm Count: 94 Average Difference: 0.262 +/- 1.151 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 100 Average Difference: -0.068 +/- 0.485 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.564 4.564 4.571 -0.007 RESID 3 (S): C 173.407 173.407 174.319 -0.912 RESID 3 (S): CA 58.309 58.309 56.323 1.986 RESID 3 (S): CB 63.980 63.980 63.700 0.280 RESID 4 (N): N 120.204 120.204 119.024 1.180 RESID 4 (N): HA 5.217 5.217 5.149 0.068 RESID 4 (N): C 176.242 176.242 174.003 2.239 RESID 4 (N): CA 53.035 53.035 52.109 0.926 RESID 4 (N): CB 38.715 38.715 38.261 0.454 RESID 4 (N): H 8.783 8.783 8.532 0.251 RESID 5 (V): N 122.598 122.598 119.291 3.307 RESID 5 (V): HA 3.770 3.770 4.344 -0.574 RESID 5 (V): C 177.222 177.222 174.395 2.827 RESID 5 (V): CA 65.806 65.806 61.171 4.635 RESID 5 (V): CB 30.855 30.855 33.876 -3.021 RESID 5 (V): H 8.326 8.326 7.350 0.976 RESID 6 (T): N 118.450 118.450 118.199 0.251 RESID 6 (T): HA 4.682 4.682 4.804 -0.122 RESID 6 (T): C 174.349 174.349 172.963 1.386 RESID 6 (T): CA 60.542 60.542 61.822 -1.280 RESID 6 (T): CB 69.771 69.771 69.276 0.495 RESID 6 (T): H 9.391 9.391 8.385 1.006 RESID 7 (N): N 120.847 120.847 117.104 3.743 RESID 7 (N): HA 4.555 4.555 4.553 0.002 RESID 7 (N): C 176.863 176.863 175.858 1.005 RESID 7 (N): CA 51.909 51.909 52.487 -0.578 RESID 7 (N): CB 38.059 38.059 37.807 0.252 RESID 7 (N): H 7.970 7.970 7.948 0.022 RESID 8 (K): N 121.736 121.736 121.471 0.265 RESID 8 (K): HA 4.254 4.254 4.313 -0.059 RESID 8 (K): C 180.141 180.141 176.645 3.496 RESID 8 (K): CA 58.221 58.221 56.650 1.571 RESID 8 (K): CB 32.290 32.290 33.008 -0.718 RESID 8 (K): H 8.577 8.577 7.993 0.584 RESID 9 (T): N 110.800 110.800 109.672 1.128 RESID 9 (T): HA 4.467 4.467 4.421 0.046 RESID 9 (T): C 174.484 174.484 173.454 1.030 RESID 9 (T): CA 61.242 61.242 60.860 0.382 RESID 9 (T): CB 69.009 69.009 69.220 -0.211 RESID 9 (T): H 8.695 8.695 8.243 0.452 RESID 10 (D): N 120.937 120.937 123.417 -2.480 RESID 10 (D): HA 4.823 4.823 4.785 0.038 RESID 10 (D): C 173.945 173.945 176.843 -2.898 RESID 10 (D): CA 52.486 52.486 53.130 -0.644 RESID 10 (D): CB 39.550 39.550 41.543 -1.993 RESID 10 (D): H 7.908 7.908 7.985 -0.077 RESID 11 (P): HA 4.150 4.150 4.361 -0.211 RESID 11 (P): C 178.420 178.420 176.245 2.175 RESID 11 (P): CA 66.213 66.213 65.135 1.078 RESID 11 (P): CB 32.155 32.155 31.991 0.164 RESID 12 (R): N 116.349 116.349 113.023 3.326 RESID 12 (R): HA 4.095 4.095 4.684 -0.589 RESID 12 (R): C 180.445 180.445 176.015 4.430 RESID 12 (R): CA 59.571 59.571 55.821 3.750 RESID 12 (R): CB 29.235 29.235 29.145 0.090 RESID 12 (R): H 7.944 7.944 7.928 0.016 RESID 13 (S): N 119.401 119.401 115.041 4.360 RESID 13 (S): HA 4.053 4.053 4.636 -0.583 RESID 13 (S): C 175.325 175.325 175.363 -0.038 RESID 13 (S): CA 61.500 61.500 59.679 1.821 RESID 13 (S): CB 61.798 61.798 63.916 -2.119 RESID 13 (S): H 8.152 8.152 7.440 0.712 RESID 14 (M): N 120.254 120.254 117.104 3.150 RESID 14 (M): HA 4.090 4.090 4.262 -0.172 RESID 14 (M): C 178.575 178.575 175.773 2.802 RESID 14 (M): CA 58.317 58.317 57.898 0.419 RESID 14 (M): CB 31.466 31.466 32.908 -1.442 RESID 14 (M): H 8.241 8.241 7.832 0.409 RESID 15 (N): N 115.299 115.299 109.584 5.715 RESID 15 (N): HA 4.626 4.626 4.857 -0.231 RESID 15 (N): C 172.554 172.554 175.182 -2.628 RESID 15 (N): CA 54.060 54.060 52.770 1.290 RESID 15 (N): CB 38.796 38.796 39.074 -0.278 RESID 15 (N): H 7.962 7.962 8.142 -0.180 RESID 16 (S): N 106.079 106.079 112.714 -6.635 RESID 16 (S): HA 4.500 4.500 4.811 -0.311 RESID 16 (S): C 172.120 172.120 174.053 -1.933 RESID 16 (S): CA 56.814 56.814 58.146 -1.332 RESID 16 (S): CB 63.439 63.439 64.121 -0.682 RESID 16 (S): H 7.249 7.249 7.521 -0.272 RESID 17 (R): N 123.335 123.335 120.512 2.823 RESID 17 (R): HA 5.585 5.585 5.213 0.372 RESID 17 (R): C 174.490 174.490 174.230 0.260 RESID 17 (R): CA 54.364 54.364 54.458 -0.094 RESID 17 (R): CB 32.858 32.858 33.986 -1.128 RESID 17 (R): H 7.400 7.400 7.360 0.040 RESID 18 (V): N 122.241 122.241 118.426 3.815 RESID 18 (V): HA 4.717 4.717 4.596 0.121 RESID 18 (V): C 174.862 174.862 174.222 0.640 RESID 18 (V): CA 60.723 60.723 61.002 -0.279 RESID 18 (V): CB 34.281 34.281 35.409 -1.128 RESID 18 (V): H 9.264 9.264 8.800 0.464 RESID 19 (F): N 125.933 125.933 128.400 -2.467 RESID 19 (F): HA 4.466 4.466 4.338 0.128 RESID 19 (F): C 171.966 171.966 173.421 -1.455 RESID 19 (F): CA 57.123 57.123 55.256 1.867 RESID 19 (F): CB 40.945 40.945 42.002 -1.057 RESID 19 (F): H 9.162 9.162 9.137 0.025 RESID 20 (I): N 126.425 126.425 126.345 0.080 RESID 20 (I): HA 3.869 3.869 4.181 -0.312 RESID 20 (I): C 173.048 173.048 173.976 -0.928 RESID 20 (I): CA 59.330 59.330 60.062 -0.732 RESID 20 (I): CB 39.035 39.035 39.259 -0.224 RESID 20 (I): H 7.723 7.723 7.788 -0.065 RESID 21 (G): N 113.255 113.255 111.268 1.987 RESID 21 (G): C 173.768 173.768 174.228 -0.460 RESID 21 (G): CA 43.930 43.930 42.903 1.028 RESID 21 (G): H 8.498 8.498 8.304 0.194 RESID 22 (N): N 116.172 116.172 115.622 0.550 RESID 22 (N): HA 4.429 4.429 4.294 0.135 RESID 22 (N): C 174.204 174.204 174.568 -0.364 RESID 22 (N): CA 53.518 53.518 54.182 -0.664 RESID 22 (N): CB 38.775 38.775 38.374 0.401 RESID 22 (N): H 7.227 7.227 8.472 -1.245 RESID 23 (L): N 119.429 119.429 118.792 0.637 RESID 23 (L): HA 3.943 3.943 4.280 -0.337 RESID 23 (L): C 176.550 176.550 175.611 0.939 RESID 23 (L): CA 52.577 52.577 54.812 -2.235 RESID 23 (L): CB 44.368 44.368 43.304 1.063 RESID 23 (L): H 7.110 7.110 7.474 -0.364 RESID 24 (N): N 122.292 122.292 120.914 1.378 RESID 24 (N): HA 5.072 5.072 4.638 0.434 RESID 24 (N): C 175.830 175.830 175.575 0.255 RESID 24 (N): CA 51.501 51.501 53.270 -1.769 RESID 24 (N): CB 35.591 35.591 38.595 -3.004 RESID 24 (N): H 8.975 8.975 8.924 0.051 RESID 25 (T): N 118.371 118.371 118.172 0.199 RESID 25 (T): HA 4.411 4.411 4.316 0.095 RESID 25 (T): C 175.285 175.285 175.023 0.262 RESID 25 (T): CA 63.453 63.453 62.284 1.169 RESID 25 (T): CB 67.150 67.150 68.785 -1.635 RESID 25 (T): H 8.466 8.466 8.247 0.219 RESID 26 (L): N 121.017 121.017 120.431 0.586 RESID 26 (L): HA 4.207 4.207 4.412 -0.205 RESID 26 (L): C 178.243 178.243 177.102 1.141 RESID 26 (L): CA 56.739 56.739 56.551 0.188 RESID 26 (L): CB 41.132 41.132 42.064 -0.932 RESID 26 (L): H 7.583 7.583 7.894 -0.311 RESID 27 (V): N 115.968 115.968 114.957 1.011 RESID 27 (V): HA 4.025 4.025 4.225 -0.200 RESID 27 (V): C 175.199 175.199 176.505 -1.306 RESID 27 (V): CA 63.209 63.209 62.159 1.050 RESID 27 (V): CB 35.182 35.182 33.810 1.372 RESID 27 (V): H 6.846 6.846 7.505 -0.659 RESID 28 (V): N 121.753 121.753 120.197 1.556 RESID 28 (V): HA 3.867 3.867 3.974 -0.107 RESID 28 (V): C 174.351 174.351 174.951 -0.600 RESID 28 (V): CA 63.180 63.180 62.478 0.702 RESID 28 (V): CB 32.045 32.045 33.173 -1.128 RESID 28 (V): H 8.389 8.389 7.400 0.989 RESID 29 (K): N 124.108 124.108 123.534 0.574 RESID 29 (K): HA 4.628 4.628 4.508 0.120 RESID 29 (K): C 177.958 177.958 176.513 1.445 RESID 29 (K): CA 53.660 53.660 54.073 -0.413 RESID 29 (K): CB 34.456 34.456 34.311 0.145 RESID 29 (K): H 8.929 8.929 8.039 0.890 RESID 30 (K): N 123.352 123.352 122.144 1.208 RESID 30 (K): HA 3.663 3.663 3.893 -0.230 RESID 30 (K): C 177.638 177.638 178.003 -0.365 RESID 30 (K): CA 61.400 61.400 60.150 1.250 RESID 30 (K): CB 32.656 32.656 32.042 0.614 RESID 30 (K): H 8.994 8.994 8.781 0.213 RESID 31 (S): N 111.491 111.491 112.184 -0.693 RESID 31 (S): HA 4.175 4.175 4.367 -0.192 RESID 31 (S): C 177.616 177.616 174.798 2.818 RESID 31 (S): CA 61.402 61.402 59.779 1.623 RESID 31 (S): CB 61.541 61.541 62.931 -1.390 RESID 31 (S): H 8.686 8.686 8.427 0.259 RESID 32 (D): N 122.114 122.114 121.948 0.166 RESID 32 (D): HA 4.524 4.524 4.724 -0.200 RESID 32 (D): C 178.193 178.193 177.604 0.589 RESID 32 (D): CA 57.195 57.195 56.979 0.216 RESID 32 (D): CB 41.813 41.813 41.358 0.456 RESID 32 (D): H 7.147 7.147 7.787 -0.640 RESID 33 (V): N 120.064 120.064 119.673 0.391 RESID 33 (V): HA 3.468 3.468 3.826 -0.358 RESID 33 (V): C 178.623 178.623 177.297 1.326 RESID 33 (V): CA 67.337 67.337 66.511 0.826 RESID 33 (V): CB 31.296 31.296 31.924 -0.628 RESID 33 (V): H 7.939 7.939 7.788 0.151 RESID 34 (E): N 118.713 118.713 116.190 2.523 RESID 34 (E): HA 3.759 3.759 4.138 -0.379 RESID 34 (E): C 178.700 178.700 176.188 2.512 RESID 34 (E): CA 60.503 60.503 57.624 2.879 RESID 34 (E): CB 29.330 29.330 29.178 0.152 RESID 34 (E): H 8.641 8.641 7.943 0.698 RESID 35 (A): N 121.519 121.519 119.945 1.574 RESID 35 (A): HA 4.150 4.150 4.587 -0.437 RESID 35 (A): C 180.482 180.482 178.014 2.468 RESID 35 (A): CA 55.542 55.542 52.849 2.692 RESID 35 (A): CB 18.057 18.057 20.378 -2.321 RESID 35 (A): H 7.818 7.818 7.634 0.184 RESID 36 (I): N 117.410 117.410 117.686 -0.276 RESID 36 (I): HA 3.668 3.668 4.149 -0.481 RESID 36 (I): C 178.664 178.664 176.435 2.229 RESID 36 (I): CA 64.790 64.790 63.002 1.788 RESID 36 (I): CB 39.785 39.785 39.190 0.595 RESID 36 (I): H 7.778 7.778 7.699 0.079 RESID 37 (F): N 113.502 113.502 116.922 -3.420 RESID 37 (F): HA 4.363 4.363 4.892 -0.529 RESID 37 (F): C 179.622 179.622 177.322 2.300 RESID 37 (F): CA 62.703 62.703 58.507 4.196 RESID 37 (F): CB 37.184 37.184 40.526 -3.342 RESID 37 (F): H 8.587 8.587 7.825 0.762 RESID 38 (S): N 122.010 122.010 115.487 6.523 RESID 38 (S): HA 4.819 4.819 4.732 0.087 RESID 38 (S): C 175.438 175.438 175.376 0.062 RESID 38 (S): CA 61.462 61.462 59.727 1.735 RESID 38 (S): CB 62.737 62.737 62.869 -0.132 RESID 38 (S): H 8.827 8.827 8.708 0.119 RESID 39 (K): N 119.345 119.345 117.547 1.798 RESID 39 (K): HA 3.967 3.967 4.231 -0.264 RESID 39 (K): C 177.063 177.063 176.224 0.839 RESID 39 (K): CA 58.259 58.259 57.314 0.945 RESID 39 (K): CB 31.562 31.562 31.757 -0.195 RESID 39 (K): H 7.057 7.057 8.189 -1.132 RESID 40 (Y): N 114.420 114.420 118.981 -4.561 RESID 40 (Y): HA 4.281 4.281 4.551 -0.270 RESID 40 (Y): C 174.841 174.841 174.360 0.481 RESID 40 (Y): CA 58.856 58.856 57.869 0.987 RESID 40 (Y): CB 38.361 38.361 40.511 -2.150 RESID 40 (Y): H 6.956 6.956 7.588 -0.632 RESID 41 (G): N 106.506 106.506 105.406 1.100 RESID 41 (G): C 170.572 170.572 172.170 -1.598 RESID 41 (G): CA 44.571 44.571 45.305 -0.734 RESID 41 (G): H 7.430 7.430 7.427 0.003 RESID 42 (K): N 117.771 117.771 121.257 -3.486 RESID 42 (K): HA 4.201 4.201 4.595 -0.394 RESID 42 (K): C 176.535 176.535 176.314 0.221 RESID 42 (K): CA 57.132 57.132 54.584 2.547 RESID 42 (K): CB 32.956 32.956 32.611 0.345 RESID 42 (K): H 8.037 8.037 8.337 -0.300 RESID 43 (I): N 127.134 127.134 127.239 -0.105 RESID 43 (I): HA 4.026 4.026 4.387 -0.361 RESID 43 (I): C 176.992 176.992 176.130 0.862 RESID 43 (I): CA 61.396 61.396 61.994 -0.598 RESID 43 (I): CB 38.867 38.867 38.641 0.226 RESID 43 (I): H 8.720 8.720 8.500 0.220 RESID 44 (V): N 121.988 121.988 119.974 2.014 RESID 44 (V): HA 4.368 4.368 4.573 -0.205 RESID 44 (V): C 176.854 176.854 175.289 1.565 RESID 44 (V): CA 61.885 61.885 60.738 1.147 RESID 44 (V): CB 32.472 32.472 33.176 -0.704 RESID 44 (V): H 8.707 8.707 8.963 -0.256 RESID 45 (G): N 109.497 109.497 108.516 0.981 RESID 45 (G): C 171.265 171.265 172.391 -1.126 RESID 45 (G): CA 45.017 45.017 45.726 -0.709 RESID 45 (G): H 7.541 7.541 7.764 -0.223 RESID 46 (C): N 124.565 124.565 118.851 5.714 RESID 46 (C): HA 5.011 5.011 5.513 -0.502 RESID 46 (C): C 172.072 172.072 172.537 -0.465 RESID 46 (C): CA 57.984 57.984 56.813 1.171 RESID 46 (C): CB 28.329 28.329 31.911 -3.582 RESID 46 (C): H 8.983 8.983 8.744 0.239 RESID 47 (S): N 122.911 122.911 114.869 8.042 RESID 47 (S): HA 4.906 4.906 4.727 0.179 RESID 47 (S): C 171.848 171.848 171.797 0.051 RESID 47 (S): CA 56.487 56.487 57.692 -1.205 RESID 47 (S): CB 65.679 65.679 66.024 -0.345 RESID 47 (S): H 8.568 8.568 9.204 -0.636 RESID 48 (V): N 121.488 121.488 120.199 1.289 RESID 48 (V): HA 4.142 4.142 4.321 -0.179 RESID 48 (V): C 173.990 173.990 173.852 0.138 RESID 48 (V): CA 62.247 62.247 61.000 1.247 RESID 48 (V): CB 33.867 33.867 34.706 -0.839 RESID 48 (V): H 8.588 8.588 8.214 0.374 RESID 49 (H): N 130.227 130.227 124.779 5.448 RESID 49 (H): HA 4.409 4.409 4.713 -0.304 RESID 49 (H): C 173.949 173.949 173.820 0.129 RESID 49 (H): CA 54.666 54.666 54.198 0.468 RESID 49 (H): CB 31.118 31.118 32.312 -1.194 RESID 49 (H): H 8.380 8.380 8.755 -0.375 RESID 50 (K): N 121.171 121.171 120.076 1.095 RESID 50 (K): HA 4.434 4.434 4.035 0.399 RESID 50 (K): C 175.527 175.527 177.466 -1.939 RESID 50 (K): CA 55.918 55.918 56.378 -0.460 RESID 50 (K): CB 30.421 30.421 32.530 -2.109 RESID 50 (K): H 7.717 7.717 8.022 -0.305 RESID 51 (G): N 113.993 113.993 112.374 1.619 RESID 51 (G): C 174.252 174.252 172.929 1.323 RESID 51 (G): CA 45.407 45.407 46.370 -0.962 RESID 51 (G): H 9.404 9.404 8.727 0.677 RESID 52 (F): N 112.326 112.326 114.755 -2.429 RESID 52 (F): HA 5.292 5.292 5.634 -0.342 RESID 52 (F): C 171.605 171.605 172.977 -1.372 RESID 52 (F): CA 55.254 55.254 54.288 0.966 RESID 52 (F): CB 41.041 41.041 41.577 -0.536 RESID 52 (F): H 7.006 7.006 7.055 -0.049 RESID 53 (A): N 119.722 119.722 119.133 0.589 RESID 53 (A): HA 4.808 4.808 4.876 -0.068 RESID 53 (A): C 173.029 173.029 174.538 -1.509 RESID 53 (A): CA 50.296 50.296 51.063 -0.767 RESID 53 (A): CB 24.799 24.799 22.555 2.244 RESID 53 (A): H 8.677 8.677 8.604 0.073 RESID 54 (F): N 112.104 112.104 116.586 -4.482 RESID 54 (F): HA 5.580 5.580 5.574 0.005 RESID 54 (F): C 175.794 175.794 174.025 1.769 RESID 54 (F): CA 56.714 56.714 57.093 -0.379 RESID 54 (F): CB 44.286 44.286 44.391 -0.105 RESID 54 (F): H 8.797 8.797 8.436 0.361 RESID 55 (V): N 118.542 118.542 121.037 -2.495 RESID 55 (V): HA 4.213 4.213 4.316 -0.103 RESID 55 (V): C 172.806 172.806 173.722 -0.916 RESID 55 (V): CA 61.928 61.928 61.105 0.823 RESID 55 (V): CB 34.920 34.920 35.768 -0.848 RESID 55 (V): H 8.295 8.295 8.676 -0.381 RESID 56 (Q): N 128.473 128.473 125.002 3.471 RESID 56 (Q): HA 4.570 4.570 4.738 -0.168 RESID 56 (Q): C 173.893 173.893 174.336 -0.443 RESID 56 (Q): CA 54.264 54.264 53.868 0.396 RESID 56 (Q): CB 32.070 32.070 30.749 1.321 RESID 56 (Q): H 9.263 9.263 8.929 0.334 RESID 57 (Y): N 127.679 127.679 125.496 2.183 RESID 57 (Y): HA 5.287 5.287 5.276 0.011 RESID 57 (Y): C 175.609 175.609 176.418 -0.809 RESID 57 (Y): CA 58.668 58.668 57.011 1.657 RESID 57 (Y): CB 40.034 40.034 40.434 -0.400 RESID 57 (Y): H 8.928 8.928 8.793 0.135 RESID 58 (V): N 116.710 116.710 117.973 -1.263 RESID 58 (V): HA 4.115 4.115 3.921 0.194 RESID 58 (V): C 175.859 175.859 175.222 0.637 RESID 58 (V): CA 64.058 64.058 64.208 -0.150 RESID 58 (V): CB 33.013 33.013 31.972 1.041 RESID 58 (V): H 9.479 9.479 8.694 0.785 RESID 59 (N): N 112.455 112.455 113.533 -1.078 RESID 59 (N): HA 5.159 5.159 4.838 0.321 RESID 59 (N): C 174.482 174.482 175.174 -0.692 RESID 59 (N): CA 51.942 51.942 52.122 -0.180 RESID 59 (N): CB 42.192 42.192 40.107 2.085 RESID 59 (N): H 7.218 7.218 7.525 -0.307 RESID 60 (E): N 124.337 124.337 121.058 3.279 RESID 60 (E): HA 4.319 4.319 4.271 0.048 RESID 60 (E): C 178.201 178.201 178.391 -0.190 RESID 60 (E): CA 58.740 58.740 59.332 -0.592 RESID 60 (E): CB 30.357 30.357 30.084 0.273 RESID 60 (E): H 8.808 8.808 8.959 -0.151 RESID 61 (R): N 118.265 118.265 119.854 -1.589 RESID 61 (R): HA 3.997 3.997 4.056 -0.059 RESID 61 (R): C 179.340 179.340 178.576 0.764 RESID 61 (R): CA 59.479 59.479 58.726 0.753 RESID 61 (R): CB 29.354 29.354 29.245 0.109 RESID 61 (R): H 8.630 8.630 8.491 0.139 RESID 62 (N): N 118.081 118.081 117.925 0.156 RESID 62 (N): HA 4.280 4.280 4.253 0.027 RESID 62 (N): C 174.851 174.851 176.674 -1.823 RESID 62 (N): CA 56.452 56.452 56.271 0.181 RESID 62 (N): CB 39.018 39.018 38.252 0.766 RESID 62 (N): H 7.785 7.785 9.064 -1.279 RESID 63 (A): N 119.543 119.543 122.934 -3.391 RESID 63 (A): HA 3.756 3.756 4.454 -0.698 RESID 63 (A): C 178.861 178.861 179.559 -0.698 RESID 63 (A): CA 54.961 54.961 55.007 -0.046 RESID 63 (A): CB 18.540 18.540 18.735 -0.195 RESID 63 (A): H 6.779 6.779 7.308 -0.529 RESID 64 (R): N 114.965 114.965 117.361 -2.396 RESID 64 (R): HA 3.842 3.842 4.091 -0.249 RESID 64 (R): C 179.775 179.775 178.566 1.209 RESID 64 (R): CA 60.190 60.190 57.399 2.791 RESID 64 (R): CB 29.313 29.313 29.384 -0.072 RESID 64 (R): H 8.755 8.755 8.320 0.435 RESID 65 (A): N 123.704 123.704 121.843 1.861 RESID 65 (A): HA 4.130 4.130 4.220 -0.090 RESID 65 (A): C 179.560 179.560 178.682 0.878 RESID 65 (A): CA 54.979 54.979 54.931 0.048 RESID 65 (A): CB 17.892 17.892 18.313 -0.421 RESID 65 (A): H 7.823 7.823 7.550 0.273 RESID 66 (A): N 123.797 123.797 119.115 4.682 RESID 66 (A): HA 2.076 2.076 3.518 -1.442 RESID 66 (A): C 179.259 179.259 179.364 -0.105 RESID 66 (A): CA 54.288 54.288 54.069 0.219 RESID 66 (A): CB 19.275 19.275 19.159 0.116 RESID 66 (A): H 7.545 7.545 7.524 0.021 RESID 67 (V): N 116.549 116.549 118.065 -1.516 RESID 67 (V): HA 3.354 3.354 3.807 -0.453 RESID 67 (V): C 177.744 177.744 176.505 1.239 RESID 67 (V): CA 66.533 66.533 66.068 0.465 RESID 67 (V): CB 31.969 31.969 31.703 0.266 RESID 67 (V): H 7.619 7.619 8.521 -0.902 RESID 68 (A): N 118.193 118.193 119.322 -1.129 RESID 68 (A): HA 4.127 4.127 4.468 -0.341 RESID 68 (A): C 180.748 180.748 177.958 2.790 RESID 68 (A): CA 54.361 54.361 52.805 1.556 RESID 68 (A): CB 18.128 18.128 19.354 -1.226 RESID 68 (A): H 7.550 7.550 7.482 0.068 RESID 69 (G): N 103.773 103.773 107.720 -3.947 RESID 69 (G): C 175.626 175.626 175.216 0.410 RESID 69 (G): CA 46.126 46.126 45.689 0.437 RESID 69 (G): H 8.140 8.140 7.531 0.609 RESID 70 (E): N 114.547 114.547 118.752 -4.205 RESID 70 (E): HA 4.636 4.636 4.305 0.331 RESID 70 (E): C 176.391 176.391 175.350 1.041 RESID 70 (E): CA 55.159 55.159 55.538 -0.379 RESID 70 (E): CB 31.265 31.265 30.610 0.655 RESID 70 (E): H 7.654 7.654 7.733 -0.079 RESID 71 (D): N 118.202 118.202 120.025 -1.823 RESID 71 (D): HA 4.287 4.287 4.292 -0.005 RESID 71 (D): C 178.698 178.698 177.712 0.986 RESID 71 (D): CA 57.531 57.531 56.025 1.506 RESID 71 (D): CB 41.371 41.371 40.933 0.438 RESID 71 (D): H 8.020 8.020 7.472 0.548 RESID 72 (G): N 114.301 114.301 114.607 -0.306 RESID 72 (G): C 173.791 173.791 173.617 0.174 RESID 72 (G): CA 45.759 45.759 45.181 0.578 RESID 72 (G): H 8.305 8.305 8.417 -0.112 RESID 73 (R): N 121.994 121.994 118.426 3.568 RESID 73 (R): HA 4.195 4.195 4.539 -0.344 RESID 73 (R): C 175.187 175.187 174.881 0.306 RESID 73 (R): CA 56.502 56.502 54.756 1.746 RESID 73 (R): CB 31.252 31.252 31.823 -0.571 RESID 73 (R): H 7.980 7.980 7.729 0.251 RESID 74 (M): N 125.081 125.081 121.977 3.104 RESID 74 (M): HA 4.823 4.823 5.107 -0.284 RESID 74 (M): C 175.726 175.726 175.122 0.604 RESID 74 (M): CA 55.029 55.029 55.175 -0.146 RESID 74 (M): CB 33.092 33.092 34.586 -1.494 RESID 74 (M): H 8.712 8.712 8.410 0.302 RESID 75 (I): N 127.490 127.490 125.559 1.931 RESID 75 (I): HA 4.382 4.382 4.481 -0.099 RESID 75 (I): C 175.276 175.276 175.544 -0.268 RESID 75 (I): CA 59.804 59.804 60.846 -1.042 RESID 75 (I): CB 40.396 40.396 41.093 -0.697 RESID 75 (I): H 8.589 8.589 8.943 -0.354 RESID 76 (A): N 132.147 132.147 127.677 4.470 RESID 76 (A): HA 4.038 4.038 4.039 -0.001 RESID 76 (A): C 177.205 177.205 177.717 -0.512 RESID 76 (A): CA 52.934 52.934 54.086 -1.152 RESID 76 (A): CB 17.148 17.148 17.026 0.122 RESID 76 (A): H 9.547 9.547 8.965 0.582 RESID 77 (G): N 101.695 101.695 101.803 -0.108 RESID 77 (G): C 174.205 174.205 174.129 0.076 RESID 77 (G): CA 45.763 45.763 44.930 0.833 RESID 77 (G): H 8.445 8.445 8.330 0.115 RESID 78 (Q): N 119.020 119.020 118.677 0.343 RESID 78 (Q): HA 4.729 4.729 4.713 0.016 RESID 78 (Q): C 174.046 174.046 174.228 -0.182 RESID 78 (Q): CA 54.195 54.195 54.164 0.030 RESID 78 (Q): CB 31.889 31.889 32.952 -1.063 RESID 78 (Q): H 7.720 7.720 7.875 -0.155 RESID 79 (V): N 123.374 123.374 121.536 1.838 RESID 79 (V): HA 4.012 4.012 4.955 -0.943 RESID 79 (V): C 176.347 176.347 175.659 0.688 RESID 79 (V): CA 62.655 62.655 61.263 1.392 RESID 79 (V): CB 32.084 32.084 33.015 -0.931 RESID 79 (V): H 8.532 8.532 8.399 0.133 RESID 80 (L): N 128.569 128.569 122.465 6.104 RESID 80 (L): HA 4.287 4.287 4.918 -0.631 RESID 80 (L): C 176.521 176.521 175.288 1.233 RESID 80 (L): CA 56.063 56.063 52.122 3.941 RESID 80 (L): CB 42.821 42.821 43.167 -0.346 RESID 80 (L): H 9.014 9.014 8.200 0.814 RESID 81 (D): N 124.359 124.359 122.492 1.867 RESID 81 (D): HA 5.225 5.225 5.129 0.096 RESID 81 (D): C 174.659 174.659 175.337 -0.678 RESID 81 (D): CA 52.955 52.955 52.804 0.151 RESID 81 (D): CB 42.672 42.672 41.568 1.104 RESID 81 (D): H 7.850 7.850 8.393 -0.543 RESID 82 (I): N 123.155 123.155 126.598 -3.443 RESID 82 (I): HA 5.402 5.402 4.877 0.525 RESID 82 (I): C 174.520 174.520 175.228 -0.708 RESID 82 (I): CA 59.232 59.232 60.162 -0.930 RESID 82 (I): CB 40.963 40.963 39.677 1.286 RESID 82 (I): H 9.086 9.086 8.517 0.569 RESID 83 (N): N 116.417 116.417 122.366 -5.949 RESID 83 (N): HA 4.847 4.847 4.948 -0.101 RESID 83 (N): C 174.565 174.565 173.666 0.899 RESID 83 (N): CA 53.048 53.048 52.109 0.939 RESID 83 (N): CB 43.110 43.110 42.275 0.835 RESID 83 (N): H 8.495 8.495 8.455 0.040 RESID 84 (L): N 123.786 123.786 122.683 1.103 RESID 84 (L): HA 4.722 4.722 4.381 0.341 RESID 84 (L): C 180.968 180.968 178.429 2.539 RESID 84 (L): CA 56.300 56.300 56.046 0.254 RESID 84 (L): CB 41.316 41.316 42.600 -1.284 RESID 84 (L): H 9.427 9.427 8.863 0.564 RESID 85 (A): N 127.571 127.571 127.623 -0.052 RESID 85 (A): HA 4.048 4.048 4.367 -0.319 RESID 85 (A): C 177.931 177.931 176.622 1.309 RESID 85 (A): CA 56.296 56.296 54.082 2.214 RESID 85 (A): CB 17.953 17.953 19.078 -1.125 RESID 85 (A): H 9.295 9.295 8.478 0.817 RESID 86 (A): N 115.985 115.985 118.397 -2.412 RESID 86 (A): HA 4.411 4.411 4.420 -0.009 RESID 86 (A): C 176.152 176.152 176.693 -0.541 RESID 86 (A): CA 51.772 51.772 51.991 -0.219 RESID 86 (A): CB 19.325 19.325 19.289 0.036 RESID 86 (A): H 8.657 8.657 8.122 0.535 RESID 87 (E): N 118.975 118.975 119.691 -0.716 RESID 87 (E): HA 4.735 4.735 4.589 0.146 RESID 87 (E): C 171.676 171.676 173.882 -2.206 RESID 87 (E): CA 53.148 53.148 53.667 -0.519 RESID 87 (E): CB 29.916 29.916 30.093 -0.177 RESID 87 (E): H 7.913 7.913 7.722 0.191 RESID 88 (P): HA 4.347 4.347 4.491 -0.144 RESID 88 (P): C 177.303 177.303 176.505 0.798 RESID 88 (P): CA 62.878 62.878 63.229 -0.351 RESID 88 (P): CB 31.902 31.902 32.780 -0.878 RESID 89 (K): N 121.335 121.335 121.269 0.066 RESID 89 (K): HA 4.240 4.240 4.578 -0.338 RESID 89 (K): C 177.689 177.689 176.209 1.480 RESID 89 (K): CA 56.751 56.751 56.211 0.540 RESID 89 (K): CB 33.436 33.436 33.170 0.266 RESID 89 (K): H 8.020 8.020 8.719 -0.699 RESID 90 (V): N 120.786 120.786 119.529 1.257 RESID 90 (V): HA 3.922 3.922 4.257 -0.335 RESID 90 (V): C 176.169 176.169 175.087 1.082 RESID 90 (V): CA 63.298 63.298 60.384 2.914 RESID 90 (V): CB 32.267 32.267 34.546 -2.279 RESID 90 (V): H 8.232 8.232 7.471 0.761 RESID 91 (N): N 119.214 119.214 121.792 -2.578 RESID 91 (N): HA 4.659 4.659 4.687 -0.028 RESID 91 (N): C 175.172 175.172 176.611 -1.439 RESID 91 (N): CA 53.028 53.028 54.348 -1.320 RESID 91 (N): CB 38.169 38.169 38.601 -0.432 RESID 91 (N): H 8.453 8.453 8.889 -0.436 RESID 92 (R): N 120.709 120.709 115.962 4.747 RESID 92 (R): HA 4.254 4.254 3.916 0.338 RESID 92 (R): C 176.991 176.991 176.609 0.382 RESID 92 (R): CA 56.500 56.500 58.317 -1.817 RESID 92 (R): CB 30.607 30.607 28.894 1.713 RESID 92 (R): H 7.925 7.925 8.445 -0.520 RESID 93 (G): N 110.299 110.299 106.550 3.749 RESID 93 (G): C 174.245 174.245 174.627 -0.382 RESID 93 (G): CA 45.416 45.416 45.874 -0.458 RESID 93 (G): H 8.593 8.593 8.401 0.192 RESID 94 (K): N 120.781 120.781 115.876 4.905 RESID 94 (K): HA 4.294 4.294 3.980 0.314 RESID 94 (K): C 176.524 176.524 175.194 1.330 RESID 94 (K): CA 56.107 56.107 58.227 -2.120 RESID 94 (K): CB 33.140 33.140 31.483 1.657 RESID 94 (K): H 8.126 8.126 8.630 -0.504 RESID 95 (A): N 125.012 125.012 117.693 7.319 RESID 95 (A): HA 4.299 4.299 4.727 -0.428 RESID 95 (A): C 178.324 178.324 177.440 0.884 RESID 95 (A): CA 52.801 52.801 52.118 0.683 RESID 95 (A): CB 19.178 19.178 20.629 -1.451 RESID 95 (A): H 8.435 8.435 7.442 0.993 RESID 96 (G): N 108.312 108.312 106.550 1.762 RESID 96 (G): C 174.095 174.095 174.642 -0.547 RESID 96 (G): CA 45.282 45.282 46.385 -1.103 RESID 96 (G): H 8.414 8.414 8.603 -0.189 RESID 97 (V): N 119.818 119.818 117.820 1.998 RESID 97 (V): HA 4.072 4.072 4.138 -0.066 RESID 97 (V): C 176.155 176.155 176.067 0.088 RESID 97 (V): CA 62.344 62.344 62.721 -0.376 RESID 97 (V): CB 32.757 32.757 32.528 0.229 RESID 97 (V): H 7.919 7.919 7.931 -0.012 RESID 98 (K): N 125.912 125.912 121.884 4.028 RESID 98 (K): HA 4.333 4.333 4.316 0.017 RESID 98 (K): C 176.426 176.426 176.676 -0.250 RESID 98 (K): CA 56.169 56.169 56.252 -0.083 RESID 98 (K): CB 33.048 33.048 32.873 0.175 RESID 98 (K): H 8.466 8.466 8.130 0.336 RESID 99 (R): N 123.544 123.544 121.476 2.068 RESID 99 (R): HA 4.369 4.369 4.385 -0.016 RESID 99 (R): C 176.230 176.230 176.848 -0.618 RESID 99 (R): CA 55.994 55.994 55.855 0.140 RESID 99 (R): CB 31.164 31.164 30.712 0.452 RESID 99 (R): H 8.468 8.468 8.479 -0.011 RESID 100 (S): N 117.781 117.781 117.554 0.227 RESID 100 (S): HA 4.452 4.452 4.652 -0.200 RESID 100 (S): C 174.555 174.555 175.846 -1.291 RESID 100 (S): CA 58.036 58.036 57.614 0.422 RESID 100 (S): CB 64.139 64.139 64.479 -0.340 RESID 100 (S): H 8.507 8.507 8.602 -0.095 RESID 101 (A): N 126.090 126.090 127.201 -1.111 RESID 101 (A): HA 4.270 4.270 4.340 -0.070 RESID 101 (A): C 178.046 178.046 178.011 0.035 RESID 101 (A): CA 53.270 53.270 54.262 -0.992 RESID 101 (A): CB 19.032 19.032 18.398 0.635 RESID 101 (A): H 8.529 8.529 8.844 -0.315 RESID 102 (A): N 121.750 121.750 118.532 3.218 RESID 102 (A): HA 4.227 4.227 4.350 -0.123 RESID 102 (A): C 178.253 178.253 177.410 0.843 RESID 102 (A): CA 52.995 52.995 53.229 -0.234 RESID 102 (A): CB 19.078 19.078 19.596 -0.518 RESID 102 (A): H 8.219 8.219 7.969 0.250 RESID 103 (E): N 118.819 118.819 116.455 2.364 RESID 103 (E): HA 4.202 4.202 4.487 -0.285 RESID 103 (E): C 176.515 176.515 176.791 -0.276 RESID 103 (E): CA 56.669 56.669 56.165 0.504 RESID 103 (E): CB 30.162 30.162 30.678 -0.516 RESID 103 (E): H 8.100 8.100 8.094 0.006 RESID 104 (M): N 120.178 120.178 118.379 1.799 RESID 104 (M): HA 4.332 4.332 4.259 0.073 RESID 104 (M): C 175.861 175.861 176.012 -0.151 RESID 104 (M): CA 55.869 55.869 57.723 -1.854 RESID 104 (M): CB 32.993 32.993 33.502 -0.509 RESID 104 (M): H 8.086 8.086 7.897 0.189 RESID 105 (Y): N 120.369 120.369 116.387 3.982 RESID 105 (Y): HA 4.652 4.652 4.571 0.081 RESID 105 (Y): C 175.318 175.318 176.344 -1.026 RESID 105 (Y): CA 57.585 57.585 57.502 0.083 RESID 105 (Y): CB 38.891 38.891 39.070 -0.179 RESID 105 (Y): H 8.137 8.137 7.829 0.308 N HA C CA CB H RESID 4 (N): 1.180 0.068 2.239 0.926 0.454 0.251 RESID 5 (V): 3.307 -0.574 2.827 4.635 -3.021 0.976 RESID 6 (T): 0.251 -0.122 1.386 -1.280 0.495 1.006 RESID 7 (N): 3.743 0.002 1.005 -0.578 0.252 0.022 RESID 8 (K): 0.265 -0.059 3.496 1.571 -0.718 0.584 RESID 9 (T): 1.128 0.046 1.030 0.382 -0.211 0.452 RESID 10 (D): -2.480 0.038 -2.898 -0.644 -1.993 -0.077 RESID 11 (P): ----- -0.211 2.175 1.078 0.164 ----- RESID 12 (R): 3.326 -0.589 4.430 3.750 0.090 0.016 RESID 13 (S): 4.360 -0.583 -0.038 1.821 -2.119 0.712 RESID 14 (M): 3.150 -0.172 2.802 0.419 -1.442 0.409 RESID 15 (N): 5.715 -0.231 -2.628 1.290 -0.278 -0.180 RESID 16 (S): -6.635 -0.311 -1.933 -1.332 -0.682 -0.272 RESID 17 (R): 2.823 0.372 0.260 -0.094 -1.128 0.040 RESID 18 (V): 3.815 0.121 0.640 -0.279 -1.128 0.464 RESID 19 (F): -2.467 0.128 -1.455 1.867 -1.057 0.025 RESID 20 (I): 0.080 -0.312 -0.928 -0.732 -0.224 -0.065 RESID 21 (G): 1.987 ----- -0.460 1.028 ----- 0.194 RESID 22 (N): 0.550 0.135 -0.364 -0.664 0.401 -1.245 RESID 23 (L): 0.637 -0.337 0.939 -2.235 1.063 -0.364 RESID 24 (N): 1.378 0.434 0.255 -1.769 -3.004 0.051 RESID 25 (T): 0.199 0.095 0.262 1.169 -1.635 0.219 RESID 26 (L): 0.586 -0.205 1.141 0.188 -0.932 -0.311 RESID 27 (V): 1.011 -0.200 -1.306 1.050 1.372 -0.659 RESID 28 (V): 1.556 -0.107 -0.600 0.702 -1.128 0.989 RESID 29 (K): 0.574 0.120 1.445 -0.413 0.145 0.890 RESID 30 (K): 1.208 -0.230 -0.365 1.250 0.614 0.213 RESID 31 (S): -0.693 -0.192 2.818 1.623 -1.390 0.259 RESID 32 (D): 0.166 -0.200 0.589 0.216 0.456 -0.640 RESID 33 (V): 0.391 -0.358 1.326 0.826 -0.628 0.151 RESID 34 (E): 2.523 -0.379 2.512 2.879 0.152 0.698 RESID 35 (A): 1.574 -0.437 2.468 2.692 -2.321 0.184 RESID 36 (I): -0.276 -0.481 2.229 1.788 0.595 0.079 RESID 37 (F): -3.420 -0.529 2.300 4.196 -3.342 0.762 RESID 38 (S): 6.523 0.087 0.062 1.735 -0.132 0.119 RESID 39 (K): 1.798 -0.264 0.839 0.945 -0.195 -1.132 RESID 40 (Y): -4.561 -0.270 0.481 0.987 -2.150 -0.632 RESID 41 (G): 1.100 ----- -1.598 -0.734 ----- 0.003 RESID 42 (K): -3.486 -0.394 0.221 2.547 0.345 -0.300 RESID 43 (I): -0.105 -0.361 0.862 -0.598 0.226 0.220 RESID 44 (V): 2.014 -0.205 1.565 1.147 -0.704 -0.256 RESID 45 (G): 0.981 ----- -1.126 -0.709 ----- -0.223 RESID 46 (C): 5.714 -0.502 -0.465 1.171 -3.582 0.239 RESID 47 (S): 8.042 0.179 0.051 -1.205 -0.345 -0.636 RESID 48 (V): 1.289 -0.179 0.138 1.247 -0.839 0.374 RESID 49 (H): 5.448 -0.304 0.129 0.468 -1.194 -0.375 RESID 50 (K): 1.095 0.399 -1.939 -0.460 -2.109 -0.305 RESID 51 (G): 1.619 ----- 1.323 -0.962 ----- 0.677 RESID 52 (F): -2.429 -0.342 -1.372 0.966 -0.536 -0.049 RESID 53 (A): 0.589 -0.068 -1.509 -0.767 2.244 0.073 RESID 54 (F): -4.482 0.005 1.769 -0.379 -0.105 0.361 RESID 55 (V): -2.495 -0.103 -0.916 0.823 -0.848 -0.381 RESID 56 (Q): 3.471 -0.168 -0.443 0.396 1.321 0.334 RESID 57 (Y): 2.183 0.011 -0.809 1.657 -0.400 0.135 RESID 58 (V): -1.263 0.194 0.637 -0.150 1.041 0.785 RESID 59 (N): -1.078 0.321 -0.692 -0.180 2.085 -0.307 RESID 60 (E): 3.279 0.048 -0.190 -0.592 0.273 -0.151 RESID 61 (R): -1.589 -0.059 0.764 0.753 0.109 0.139 RESID 62 (N): 0.156 0.027 -1.823 0.181 0.766 -1.279 RESID 63 (A): -3.391 -0.698 -0.698 -0.046 -0.195 -0.529 RESID 64 (R): -2.396 -0.249 1.209 2.791 -0.072 0.435 RESID 65 (A): 1.861 -0.090 0.878 0.048 -0.421 0.273 RESID 66 (A): 4.682 -1.442 -0.105 0.219 0.116 0.021 RESID 67 (V): -1.516 -0.453 1.239 0.465 0.266 -0.902 RESID 68 (A): -1.129 -0.341 2.790 1.556 -1.226 0.068 RESID 69 (G): -3.947 ----- 0.410 0.437 ----- 0.609 RESID 70 (E): -4.205 0.331 1.041 -0.379 0.655 -0.079 RESID 71 (D): -1.823 -0.005 0.986 1.506 0.438 0.548 RESID 72 (G): -0.306 ----- 0.174 0.578 ----- -0.112 RESID 73 (R): 3.568 -0.344 0.306 1.746 -0.571 0.251 RESID 74 (M): 3.104 -0.284 0.604 -0.146 -1.494 0.302 RESID 75 (I): 1.931 -0.099 -0.268 -1.042 -0.697 -0.354 RESID 76 (A): 4.470 -0.001 -0.512 -1.152 0.122 0.582 RESID 77 (G): -0.108 ----- 0.076 0.833 ----- 0.115 RESID 78 (Q): 0.343 0.016 -0.182 0.030 -1.063 -0.155 RESID 79 (V): 1.838 -0.943 0.688 1.392 -0.931 0.133 RESID 80 (L): 6.104 -0.631 1.233 3.941 -0.346 0.814 RESID 81 (D): 1.867 0.096 -0.678 0.151 1.104 -0.543 RESID 82 (I): -3.443 0.525 -0.708 -0.930 1.286 0.569 RESID 83 (N): -5.949 -0.101 0.899 0.939 0.835 0.040 RESID 84 (L): 1.103 0.341 2.539 0.254 -1.284 0.564 RESID 85 (A): -0.052 -0.319 1.309 2.214 -1.125 0.817 RESID 86 (A): -2.412 -0.009 -0.541 -0.219 0.036 0.535 RESID 87 (E): -0.716 0.146 -2.206 -0.519 -0.177 0.191 RESID 88 (P): ----- -0.144 0.798 -0.351 -0.878 ----- RESID 89 (K): 0.066 -0.338 1.480 0.540 0.266 -0.699 RESID 90 (V): 1.257 -0.335 1.082 2.914 -2.279 0.761 RESID 91 (N): -2.578 -0.028 -1.439 -1.320 -0.432 -0.436 RESID 92 (R): 4.747 0.338 0.382 -1.817 1.713 -0.520 RESID 93 (G): 3.749 ----- -0.382 -0.458 ----- 0.192 RESID 94 (K): 4.905 0.314 1.330 -2.120 1.657 -0.504 RESID 95 (A): 7.319 -0.428 0.884 0.683 -1.451 0.993 RESID 96 (G): 1.762 ----- -0.547 -1.103 ----- -0.189 RESID 97 (V): 1.998 -0.066 0.088 -0.376 0.229 -0.012 RESID 98 (K): 4.028 0.017 -0.250 -0.083 0.175 0.336 RESID 99 (R): 2.068 -0.016 -0.618 0.140 0.452 -0.011 RESID 100 (S): 0.227 -0.200 -1.291 0.422 -0.340 -0.095 RESID 101 (A): -1.111 -0.070 0.035 -0.992 0.635 -0.315 RESID 102 (A): 3.218 -0.123 0.843 -0.234 -0.518 0.250 RESID 103 (E): 2.364 -0.285 -0.276 0.504 -0.516 0.006 RESID 104 (M): 1.799 0.073 -0.151 -1.854 -0.509 0.189 RESID 105 (Y): 3.982 0.081 -1.026 0.083 -0.179 0.308 DATA CS_STAT_INFO N RMS: 3.016 ppm Count: 100 Average Difference: -0.946 +/- 2.879 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 112 Average Difference: 0.079 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 1.384 ppm Count: 103 Average Difference: -0.331 +/- 1.351 ppm DATA CS_STAT_INFO CA RMS: 1.418 ppm Count: 103 Average Difference: -0.455 +/- 1.350 ppm DATA CS_STAT_INFO CB RMS: 1.179 ppm Count: 94 Average Difference: 0.354 +/- 1.131 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 100 Average Difference: -0.077 +/- 0.485 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.564 4.564 4.566 -0.002 RESID 3 (S): C 173.407 173.407 175.070 -1.663 RESID 3 (S): CA 58.309 58.309 56.893 1.416 RESID 3 (S): CB 63.980 63.980 63.902 0.078 RESID 4 (N): N 120.204 120.204 119.069 1.135 RESID 4 (N): HA 5.217 5.217 5.098 0.119 RESID 4 (N): C 176.242 176.242 173.872 2.370 RESID 4 (N): CA 53.035 53.035 52.186 0.849 RESID 4 (N): CB 38.715 38.715 38.883 -0.168 RESID 4 (N): H 8.783 8.783 8.619 0.164 RESID 5 (V): N 122.598 122.598 119.291 3.307 RESID 5 (V): HA 3.770 3.770 4.365 -0.595 RESID 5 (V): C 177.222 177.222 175.130 2.092 RESID 5 (V): CA 65.806 65.806 61.553 4.253 RESID 5 (V): CB 30.855 30.855 33.650 -2.795 RESID 5 (V): H 8.326 8.326 7.507 0.819 RESID 6 (T): N 118.450 118.450 114.734 3.716 RESID 6 (T): HA 4.682 4.682 4.568 0.114 RESID 6 (T): C 174.349 174.349 173.321 1.028 RESID 6 (T): CA 60.542 60.542 61.713 -1.171 RESID 6 (T): CB 69.771 69.771 69.535 0.236 RESID 6 (T): H 9.391 9.391 8.507 0.884 RESID 7 (N): N 120.847 120.847 116.944 3.903 RESID 7 (N): HA 4.555 4.555 4.519 0.036 RESID 7 (N): C 176.863 176.863 175.791 1.072 RESID 7 (N): CA 51.909 51.909 52.575 -0.666 RESID 7 (N): CB 38.059 38.059 37.796 0.263 RESID 7 (N): H 7.970 7.970 7.907 0.063 RESID 8 (K): N 121.736 121.736 121.400 0.336 RESID 8 (K): HA 4.254 4.254 4.316 -0.062 RESID 8 (K): C 180.141 180.141 176.614 3.527 RESID 8 (K): CA 58.221 58.221 56.427 1.794 RESID 8 (K): CB 32.290 32.290 33.074 -0.784 RESID 8 (K): H 8.577 8.577 8.070 0.507 RESID 9 (T): N 110.800 110.800 110.048 0.752 RESID 9 (T): HA 4.467 4.467 4.452 0.015 RESID 9 (T): C 174.484 174.484 173.570 0.914 RESID 9 (T): CA 61.242 61.242 60.740 0.502 RESID 9 (T): CB 69.009 69.009 69.495 -0.486 RESID 9 (T): H 8.695 8.695 8.152 0.543 RESID 10 (D): N 120.937 120.937 123.495 -2.558 RESID 10 (D): HA 4.823 4.823 4.754 0.069 RESID 10 (D): C 173.945 173.945 176.796 -2.851 RESID 10 (D): CA 52.486 52.486 53.339 -0.853 RESID 10 (D): CB 39.550 39.550 41.450 -1.900 RESID 10 (D): H 7.908 7.908 7.972 -0.064 RESID 11 (P): HA 4.150 4.150 4.395 -0.245 RESID 11 (P): C 178.420 178.420 176.442 1.978 RESID 11 (P): CA 66.213 66.213 64.721 1.492 RESID 11 (P): CB 32.155 32.155 32.012 0.143 RESID 12 (R): N 116.349 116.349 113.709 2.640 RESID 12 (R): HA 4.095 4.095 4.786 -0.691 RESID 12 (R): C 180.445 180.445 176.545 3.900 RESID 12 (R): CA 59.571 59.571 56.505 3.066 RESID 12 (R): CB 29.235 29.235 30.110 -0.875 RESID 12 (R): H 7.944 7.944 8.111 -0.167 RESID 13 (S): N 119.401 119.401 115.948 3.453 RESID 13 (S): HA 4.053 4.053 4.657 -0.604 RESID 13 (S): C 175.325 175.325 175.414 -0.089 RESID 13 (S): CA 61.500 61.500 59.875 1.625 RESID 13 (S): CB 61.798 61.798 63.886 -2.088 RESID 13 (S): H 8.152 8.152 7.501 0.651 RESID 14 (M): N 120.254 120.254 116.717 3.537 RESID 14 (M): HA 4.090 4.090 4.356 -0.266 RESID 14 (M): C 178.575 178.575 175.438 3.137 RESID 14 (M): CA 58.317 58.317 56.829 1.488 RESID 14 (M): CB 31.466 31.466 33.235 -1.769 RESID 14 (M): H 8.241 8.241 7.862 0.379 RESID 15 (N): N 115.299 115.299 110.302 4.997 RESID 15 (N): HA 4.626 4.626 4.852 -0.226 RESID 15 (N): C 172.554 172.554 176.136 -3.582 RESID 15 (N): CA 54.060 54.060 52.980 1.080 RESID 15 (N): CB 38.796 38.796 39.876 -1.080 RESID 15 (N): H 7.962 7.962 7.549 0.413 RESID 16 (S): N 106.079 106.079 113.662 -7.583 RESID 16 (S): HA 4.500 4.500 4.741 -0.241 RESID 16 (S): C 172.120 172.120 173.799 -1.679 RESID 16 (S): CA 56.814 56.814 58.258 -1.444 RESID 16 (S): CB 63.439 63.439 63.840 -0.401 RESID 16 (S): H 7.249 7.249 7.820 -0.571 RESID 17 (R): N 123.335 123.335 121.663 1.672 RESID 17 (R): HA 5.585 5.585 5.200 0.385 RESID 17 (R): C 174.490 174.490 174.828 -0.338 RESID 17 (R): CA 54.364 54.364 54.955 -0.591 RESID 17 (R): CB 32.858 32.858 33.994 -1.136 RESID 17 (R): H 7.400 7.400 7.644 -0.244 RESID 18 (V): N 122.241 122.241 121.865 0.376 RESID 18 (V): HA 4.717 4.717 4.673 0.044 RESID 18 (V): C 174.862 174.862 174.267 0.595 RESID 18 (V): CA 60.723 60.723 60.868 -0.145 RESID 18 (V): CB 34.281 34.281 33.659 0.622 RESID 18 (V): H 9.264 9.264 8.983 0.281 RESID 19 (F): N 125.933 125.933 129.236 -3.303 RESID 19 (F): HA 4.466 4.466 4.241 0.225 RESID 19 (F): C 171.966 171.966 173.355 -1.389 RESID 19 (F): CA 57.123 57.123 55.302 1.821 RESID 19 (F): CB 40.945 40.945 41.756 -0.811 RESID 19 (F): H 9.162 9.162 9.210 -0.048 RESID 20 (I): N 126.425 126.425 126.720 -0.295 RESID 20 (I): HA 3.869 3.869 4.089 -0.220 RESID 20 (I): C 173.048 173.048 174.124 -1.076 RESID 20 (I): CA 59.330 59.330 60.005 -0.674 RESID 20 (I): CB 39.035 39.035 39.100 -0.065 RESID 20 (I): H 7.723 7.723 7.880 -0.157 RESID 21 (G): N 113.255 113.255 111.415 1.840 RESID 21 (G): C 173.768 173.768 174.269 -0.501 RESID 21 (G): CA 43.930 43.930 42.897 1.033 RESID 21 (G): H 8.498 8.498 8.302 0.196 RESID 22 (N): N 116.172 116.172 116.078 0.094 RESID 22 (N): HA 4.429 4.429 4.317 0.112 RESID 22 (N): C 174.204 174.204 174.969 -0.765 RESID 22 (N): CA 53.518 53.518 54.099 -0.581 RESID 22 (N): CB 38.775 38.775 38.265 0.510 RESID 22 (N): H 7.227 7.227 8.544 -1.317 RESID 23 (L): N 119.429 119.429 119.407 0.022 RESID 23 (L): HA 3.943 3.943 4.341 -0.398 RESID 23 (L): C 176.550 176.550 177.186 -0.636 RESID 23 (L): CA 52.577 52.577 55.127 -2.550 RESID 23 (L): CB 44.368 44.368 43.250 1.118 RESID 23 (L): H 7.110 7.110 7.237 -0.127 RESID 24 (N): N 122.292 122.292 121.617 0.675 RESID 24 (N): HA 5.072 5.072 4.648 0.424 RESID 24 (N): C 175.830 175.830 175.536 0.294 RESID 24 (N): CA 51.501 51.501 53.333 -1.832 RESID 24 (N): CB 35.591 35.591 36.925 -1.334 RESID 24 (N): H 8.975 8.975 8.868 0.107 RESID 25 (T): N 118.371 118.371 113.307 5.064 RESID 25 (T): HA 4.411 4.411 4.033 0.378 RESID 25 (T): C 175.285 175.285 175.379 -0.094 RESID 25 (T): CA 63.453 63.453 64.493 -1.040 RESID 25 (T): CB 67.150 67.150 68.467 -1.317 RESID 25 (T): H 8.466 8.466 8.194 0.272 RESID 26 (L): N 121.017 121.017 119.547 1.470 RESID 26 (L): HA 4.207 4.207 4.285 -0.078 RESID 26 (L): C 178.243 178.243 177.000 1.243 RESID 26 (L): CA 56.739 56.739 55.918 0.821 RESID 26 (L): CB 41.132 41.132 41.464 -0.332 RESID 26 (L): H 7.583 7.583 7.771 -0.188 RESID 27 (V): N 115.968 115.968 115.069 0.899 RESID 27 (V): HA 4.025 4.025 4.301 -0.276 RESID 27 (V): C 175.199 175.199 175.433 -0.234 RESID 27 (V): CA 63.209 63.209 62.601 0.608 RESID 27 (V): CB 35.182 35.182 34.387 0.795 RESID 27 (V): H 6.846 6.846 8.164 -1.318 RESID 28 (V): N 121.753 121.753 121.485 0.268 RESID 28 (V): HA 3.867 3.867 3.931 -0.064 RESID 28 (V): C 174.351 174.351 174.399 -0.048 RESID 28 (V): CA 63.180 63.180 62.677 0.503 RESID 28 (V): CB 32.045 32.045 33.079 -1.034 RESID 28 (V): H 8.389 8.389 7.490 0.899 RESID 29 (K): N 124.108 124.108 120.655 3.453 RESID 29 (K): HA 4.628 4.628 4.521 0.107 RESID 29 (K): C 177.958 177.958 176.467 1.491 RESID 29 (K): CA 53.660 53.660 53.787 -0.127 RESID 29 (K): CB 34.456 34.456 33.653 0.803 RESID 29 (K): H 8.929 8.929 7.689 1.240 RESID 30 (K): N 123.352 123.352 121.711 1.641 RESID 30 (K): HA 3.663 3.663 4.025 -0.362 RESID 30 (K): C 177.638 177.638 177.906 -0.268 RESID 30 (K): CA 61.400 61.400 58.670 2.730 RESID 30 (K): CB 32.656 32.656 31.655 1.001 RESID 30 (K): H 8.994 8.994 8.810 0.184 RESID 31 (S): N 111.491 111.491 112.972 -1.481 RESID 31 (S): HA 4.175 4.175 4.406 -0.231 RESID 31 (S): C 177.616 177.616 174.898 2.718 RESID 31 (S): CA 61.402 61.402 59.675 1.728 RESID 31 (S): CB 61.541 61.541 63.070 -1.529 RESID 31 (S): H 8.686 8.686 8.263 0.423 RESID 32 (D): N 122.114 122.114 122.655 -0.541 RESID 32 (D): HA 4.524 4.524 4.714 -0.190 RESID 32 (D): C 178.193 178.193 178.374 -0.181 RESID 32 (D): CA 57.195 57.195 56.559 0.636 RESID 32 (D): CB 41.813 41.813 41.426 0.387 RESID 32 (D): H 7.147 7.147 7.913 -0.766 RESID 33 (V): N 120.064 120.064 120.454 -0.390 RESID 33 (V): HA 3.468 3.468 3.830 -0.362 RESID 33 (V): C 178.623 178.623 176.893 1.730 RESID 33 (V): CA 67.337 67.337 66.350 0.987 RESID 33 (V): CB 31.296 31.296 31.886 -0.590 RESID 33 (V): H 7.939 7.939 7.569 0.370 RESID 34 (E): N 118.713 118.713 116.274 2.439 RESID 34 (E): HA 3.759 3.759 4.225 -0.466 RESID 34 (E): C 178.700 178.700 176.712 1.988 RESID 34 (E): CA 60.503 60.503 57.415 3.088 RESID 34 (E): CB 29.330 29.330 29.190 0.140 RESID 34 (E): H 8.641 8.641 7.857 0.784 RESID 35 (A): N 121.519 121.519 120.916 0.603 RESID 35 (A): HA 4.150 4.150 4.611 -0.461 RESID 35 (A): C 180.482 180.482 177.898 2.584 RESID 35 (A): CA 55.542 55.542 52.746 2.796 RESID 35 (A): CB 18.057 18.057 20.550 -2.493 RESID 35 (A): H 7.818 7.818 7.752 0.066 RESID 36 (I): N 117.410 117.410 117.700 -0.290 RESID 36 (I): HA 3.668 3.668 4.030 -0.362 RESID 36 (I): C 178.664 178.664 176.412 2.252 RESID 36 (I): CA 64.790 64.790 63.228 1.562 RESID 36 (I): CB 39.785 39.785 39.663 0.122 RESID 36 (I): H 7.778 7.778 7.717 0.061 RESID 37 (F): N 113.502 113.502 118.658 -5.156 RESID 37 (F): HA 4.363 4.363 4.884 -0.521 RESID 37 (F): C 179.622 179.622 177.299 2.323 RESID 37 (F): CA 62.703 62.703 59.358 3.345 RESID 37 (F): CB 37.184 37.184 40.047 -2.863 RESID 37 (F): H 8.587 8.587 8.036 0.551 RESID 38 (S): N 122.010 122.010 115.570 6.440 RESID 38 (S): HA 4.819 4.819 4.726 0.093 RESID 38 (S): C 175.438 175.438 175.553 -0.115 RESID 38 (S): CA 61.462 61.462 59.393 2.069 RESID 38 (S): CB 62.737 62.737 62.780 -0.043 RESID 38 (S): H 8.827 8.827 8.752 0.075 RESID 39 (K): N 119.345 119.345 117.092 2.253 RESID 39 (K): HA 3.967 3.967 4.317 -0.350 RESID 39 (K): C 177.063 177.063 176.563 0.500 RESID 39 (K): CA 58.259 58.259 57.211 1.048 RESID 39 (K): CB 31.562 31.562 31.739 -0.177 RESID 39 (K): H 7.057 7.057 8.101 -1.044 RESID 40 (Y): N 114.420 114.420 119.363 -4.943 RESID 40 (Y): HA 4.281 4.281 4.565 -0.284 RESID 40 (Y): C 174.841 174.841 174.427 0.414 RESID 40 (Y): CA 58.856 58.856 57.831 1.025 RESID 40 (Y): CB 38.361 38.361 40.398 -2.037 RESID 40 (Y): H 6.956 6.956 7.673 -0.717 RESID 41 (G): N 106.506 106.506 105.352 1.154 RESID 41 (G): C 170.572 170.572 172.161 -1.589 RESID 41 (G): CA 44.571 44.571 45.317 -0.746 RESID 41 (G): H 7.430 7.430 7.447 -0.017 RESID 42 (K): N 117.771 117.771 121.245 -3.474 RESID 42 (K): HA 4.201 4.201 4.619 -0.418 RESID 42 (K): C 176.535 176.535 176.315 0.220 RESID 42 (K): CA 57.132 57.132 54.512 2.620 RESID 42 (K): CB 32.956 32.956 32.526 0.430 RESID 42 (K): H 8.037 8.037 8.428 -0.391 RESID 43 (I): N 127.134 127.134 127.191 -0.057 RESID 43 (I): HA 4.026 4.026 4.330 -0.304 RESID 43 (I): C 176.992 176.992 176.071 0.921 RESID 43 (I): CA 61.396 61.396 62.023 -0.627 RESID 43 (I): CB 38.867 38.867 38.549 0.318 RESID 43 (I): H 8.720 8.720 8.528 0.192 RESID 44 (V): N 121.988 121.988 119.930 2.058 RESID 44 (V): HA 4.368 4.368 4.565 -0.197 RESID 44 (V): C 176.854 176.854 175.334 1.520 RESID 44 (V): CA 61.885 61.885 60.674 1.211 RESID 44 (V): CB 32.472 32.472 33.134 -0.662 RESID 44 (V): H 8.707 8.707 8.969 -0.262 RESID 45 (G): N 109.497 109.497 108.402 1.095 RESID 45 (G): C 171.265 171.265 171.754 -0.489 RESID 45 (G): CA 45.017 45.017 45.663 -0.646 RESID 45 (G): H 7.541 7.541 7.634 -0.093 RESID 46 (C): N 124.565 124.565 121.553 3.012 RESID 46 (C): HA 5.011 5.011 5.455 -0.444 RESID 46 (C): C 172.072 172.072 172.574 -0.502 RESID 46 (C): CA 57.984 57.984 57.366 0.618 RESID 46 (C): CB 28.329 28.329 30.892 -2.563 RESID 46 (C): H 8.983 8.983 8.453 0.530 RESID 47 (S): N 122.911 122.911 119.127 3.784 RESID 47 (S): HA 4.906 4.906 4.917 -0.011 RESID 47 (S): C 171.848 171.848 172.280 -0.432 RESID 47 (S): CA 56.487 56.487 57.478 -0.991 RESID 47 (S): CB 65.679 65.679 65.698 -0.019 RESID 47 (S): H 8.568 8.568 9.170 -0.602 RESID 48 (V): N 121.488 121.488 119.947 1.541 RESID 48 (V): HA 4.142 4.142 4.170 -0.028 RESID 48 (V): C 173.990 173.990 174.535 -0.545 RESID 48 (V): CA 62.247 62.247 61.008 1.239 RESID 48 (V): CB 33.867 33.867 35.132 -1.265 RESID 48 (V): H 8.588 8.588 8.338 0.250 RESID 49 (H): N 130.227 130.227 123.534 6.693 RESID 49 (H): HA 4.409 4.409 4.588 -0.179 RESID 49 (H): C 173.949 173.949 174.031 -0.082 RESID 49 (H): CA 54.666 54.666 54.150 0.516 RESID 49 (H): CB 31.118 31.118 32.445 -1.327 RESID 49 (H): H 8.380 8.380 8.798 -0.418 RESID 50 (K): N 121.171 121.171 121.630 -0.459 RESID 50 (K): HA 4.434 4.434 4.017 0.417 RESID 50 (K): C 175.527 175.527 176.790 -1.263 RESID 50 (K): CA 55.918 55.918 56.754 -0.836 RESID 50 (K): CB 30.421 30.421 30.808 -0.387 RESID 50 (K): H 7.717 7.717 8.540 -0.823 RESID 51 (G): N 113.993 113.993 111.083 2.910 RESID 51 (G): C 174.252 174.252 172.932 1.320 RESID 51 (G): CA 45.407 45.407 45.170 0.237 RESID 51 (G): H 9.404 9.404 8.425 0.979 RESID 52 (F): N 112.326 112.326 115.920 -3.594 RESID 52 (F): HA 5.292 5.292 5.550 -0.258 RESID 52 (F): C 171.605 171.605 172.768 -1.163 RESID 52 (F): CA 55.254 55.254 55.142 0.112 RESID 52 (F): CB 41.041 41.041 40.952 0.089 RESID 52 (F): H 7.006 7.006 7.010 -0.004 RESID 53 (A): N 119.722 119.722 118.975 0.747 RESID 53 (A): HA 4.808 4.808 4.792 0.016 RESID 53 (A): C 173.029 173.029 174.515 -1.486 RESID 53 (A): CA 50.296 50.296 50.949 -0.653 RESID 53 (A): CB 24.799 24.799 22.496 2.303 RESID 53 (A): H 8.677 8.677 8.490 0.187 RESID 54 (F): N 112.104 112.104 116.756 -4.652 RESID 54 (F): HA 5.580 5.580 5.611 -0.031 RESID 54 (F): C 175.794 175.794 174.318 1.476 RESID 54 (F): CA 56.714 56.714 56.837 -0.123 RESID 54 (F): CB 44.286 44.286 44.435 -0.149 RESID 54 (F): H 8.797 8.797 8.988 -0.191 RESID 55 (V): N 118.542 118.542 121.260 -2.718 RESID 55 (V): HA 4.213 4.213 4.461 -0.248 RESID 55 (V): C 172.806 172.806 173.781 -0.975 RESID 55 (V): CA 61.928 61.928 61.153 0.775 RESID 55 (V): CB 34.920 34.920 35.631 -0.711 RESID 55 (V): H 8.295 8.295 8.713 -0.418 RESID 56 (Q): N 128.473 128.473 125.528 2.945 RESID 56 (Q): HA 4.570 4.570 4.779 -0.209 RESID 56 (Q): C 173.893 173.893 174.371 -0.478 RESID 56 (Q): CA 54.264 54.264 53.841 0.423 RESID 56 (Q): CB 32.070 32.070 30.555 1.515 RESID 56 (Q): H 9.263 9.263 8.947 0.316 RESID 57 (Y): N 127.679 127.679 125.597 2.082 RESID 57 (Y): HA 5.287 5.287 5.251 0.036 RESID 57 (Y): C 175.609 175.609 176.611 -1.002 RESID 57 (Y): CA 58.668 58.668 57.218 1.450 RESID 57 (Y): CB 40.034 40.034 40.234 -0.200 RESID 57 (Y): H 8.928 8.928 8.801 0.127 RESID 58 (V): N 116.710 116.710 118.129 -1.419 RESID 58 (V): HA 4.115 4.115 3.961 0.154 RESID 58 (V): C 175.859 175.859 175.685 0.174 RESID 58 (V): CA 64.058 64.058 63.803 0.255 RESID 58 (V): CB 33.013 33.013 31.865 1.148 RESID 58 (V): H 9.479 9.479 8.681 0.798 RESID 59 (N): N 112.455 112.455 114.129 -1.674 RESID 59 (N): HA 5.159 5.159 4.818 0.341 RESID 59 (N): C 174.482 174.482 175.046 -0.564 RESID 59 (N): CA 51.942 51.942 51.874 0.068 RESID 59 (N): CB 42.192 42.192 39.838 2.354 RESID 59 (N): H 7.218 7.218 7.555 -0.337 RESID 60 (E): N 124.337 124.337 121.414 2.923 RESID 60 (E): HA 4.319 4.319 4.240 0.079 RESID 60 (E): C 178.201 178.201 178.173 0.028 RESID 60 (E): CA 58.740 58.740 59.708 -0.967 RESID 60 (E): CB 30.357 30.357 29.968 0.389 RESID 60 (E): H 8.808 8.808 8.994 -0.186 RESID 61 (R): N 118.265 118.265 119.759 -1.494 RESID 61 (R): HA 3.997 3.997 4.025 -0.028 RESID 61 (R): C 179.340 179.340 178.658 0.682 RESID 61 (R): CA 59.479 59.479 58.673 0.806 RESID 61 (R): CB 29.354 29.354 29.301 0.053 RESID 61 (R): H 8.630 8.630 7.937 0.693 RESID 62 (N): N 118.081 118.081 117.794 0.287 RESID 62 (N): HA 4.280 4.280 4.278 0.002 RESID 62 (N): C 174.851 174.851 176.755 -1.904 RESID 62 (N): CA 56.452 56.452 56.230 0.222 RESID 62 (N): CB 39.018 39.018 38.324 0.694 RESID 62 (N): H 7.785 7.785 8.925 -1.140 RESID 63 (A): N 119.543 119.543 123.296 -3.753 RESID 63 (A): HA 3.756 3.756 4.429 -0.673 RESID 63 (A): C 178.861 178.861 179.511 -0.650 RESID 63 (A): CA 54.961 54.961 55.122 -0.161 RESID 63 (A): CB 18.540 18.540 18.770 -0.230 RESID 63 (A): H 6.779 6.779 7.400 -0.621 RESID 64 (R): N 114.965 114.965 117.383 -2.418 RESID 64 (R): HA 3.842 3.842 4.068 -0.226 RESID 64 (R): C 179.775 179.775 178.581 1.194 RESID 64 (R): CA 60.190 60.190 57.664 2.526 RESID 64 (R): CB 29.313 29.313 29.465 -0.152 RESID 64 (R): H 8.755 8.755 8.537 0.218 RESID 65 (A): N 123.704 123.704 121.697 2.007 RESID 65 (A): HA 4.130 4.130 4.175 -0.045 RESID 65 (A): C 179.560 179.560 178.482 1.078 RESID 65 (A): CA 54.979 54.979 54.837 0.142 RESID 65 (A): CB 17.892 17.892 18.288 -0.396 RESID 65 (A): H 7.823 7.823 7.552 0.271 RESID 66 (A): N 123.797 123.797 119.046 4.751 RESID 66 (A): HA 2.076 2.076 3.470 -1.394 RESID 66 (A): C 179.259 179.259 179.334 -0.075 RESID 66 (A): CA 54.288 54.288 54.050 0.238 RESID 66 (A): CB 19.275 19.275 19.173 0.102 RESID 66 (A): H 7.545 7.545 7.487 0.058 RESID 67 (V): N 116.549 116.549 118.023 -1.474 RESID 67 (V): HA 3.354 3.354 3.809 -0.455 RESID 67 (V): C 177.744 177.744 176.535 1.209 RESID 67 (V): CA 66.533 66.533 66.048 0.485 RESID 67 (V): CB 31.969 31.969 31.725 0.244 RESID 67 (V): H 7.619 7.619 8.479 -0.860 RESID 68 (A): N 118.193 118.193 119.382 -1.189 RESID 68 (A): HA 4.127 4.127 4.460 -0.333 RESID 68 (A): C 180.748 180.748 177.961 2.787 RESID 68 (A): CA 54.361 54.361 52.839 1.522 RESID 68 (A): CB 18.128 18.128 19.345 -1.217 RESID 68 (A): H 7.550 7.550 7.483 0.067 RESID 69 (G): N 103.773 103.773 106.880 -3.107 RESID 69 (G): C 175.626 175.626 175.413 0.213 RESID 69 (G): CA 46.126 46.126 45.561 0.565 RESID 69 (G): H 8.140 8.140 7.328 0.812 RESID 70 (E): N 114.547 114.547 117.520 -2.973 RESID 70 (E): HA 4.636 4.636 4.398 0.238 RESID 70 (E): C 176.391 176.391 175.275 1.116 RESID 70 (E): CA 55.159 55.159 55.789 -0.630 RESID 70 (E): CB 31.265 31.265 31.276 -0.011 RESID 70 (E): H 7.654 7.654 7.662 -0.008 RESID 71 (D): N 118.202 118.202 120.206 -2.004 RESID 71 (D): HA 4.287 4.287 4.311 -0.024 RESID 71 (D): C 178.698 178.698 177.745 0.953 RESID 71 (D): CA 57.531 57.531 56.081 1.450 RESID 71 (D): CB 41.371 41.371 40.963 0.408 RESID 71 (D): H 8.020 8.020 7.522 0.498 RESID 72 (G): N 114.301 114.301 114.424 -0.123 RESID 72 (G): C 173.791 173.791 173.588 0.203 RESID 72 (G): CA 45.759 45.759 45.237 0.522 RESID 72 (G): H 8.305 8.305 8.426 -0.121 RESID 73 (R): N 121.994 121.994 118.457 3.537 RESID 73 (R): HA 4.195 4.195 4.547 -0.352 RESID 73 (R): C 175.187 175.187 175.067 0.120 RESID 73 (R): CA 56.502 56.502 54.712 1.790 RESID 73 (R): CB 31.252 31.252 31.876 -0.624 RESID 73 (R): H 7.980 7.980 7.722 0.258 RESID 74 (M): N 125.081 125.081 122.119 2.962 RESID 74 (M): HA 4.823 4.823 5.091 -0.268 RESID 74 (M): C 175.726 175.726 175.142 0.584 RESID 74 (M): CA 55.029 55.029 55.369 -0.340 RESID 74 (M): CB 33.092 33.092 34.611 -1.519 RESID 74 (M): H 8.712 8.712 8.446 0.266 RESID 75 (I): N 127.490 127.490 125.459 2.031 RESID 75 (I): HA 4.382 4.382 4.480 -0.098 RESID 75 (I): C 175.276 175.276 175.411 -0.135 RESID 75 (I): CA 59.804 59.804 60.785 -0.980 RESID 75 (I): CB 40.396 40.396 41.224 -0.827 RESID 75 (I): H 8.589 8.589 8.984 -0.395 RESID 76 (A): N 132.147 132.147 129.767 2.380 RESID 76 (A): HA 4.038 4.038 4.060 -0.022 RESID 76 (A): C 177.205 177.205 177.265 -0.060 RESID 76 (A): CA 52.934 52.934 53.903 -0.969 RESID 76 (A): CB 17.148 17.148 17.441 -0.293 RESID 76 (A): H 9.547 9.547 8.691 0.856 RESID 77 (G): N 101.695 101.695 102.842 -1.147 RESID 77 (G): C 174.205 174.205 174.519 -0.314 RESID 77 (G): CA 45.763 45.763 44.958 0.805 RESID 77 (G): H 8.445 8.445 8.329 0.116 RESID 78 (Q): N 119.020 119.020 118.886 0.134 RESID 78 (Q): HA 4.729 4.729 4.778 -0.049 RESID 78 (Q): C 174.046 174.046 174.251 -0.205 RESID 78 (Q): CA 54.195 54.195 54.035 0.160 RESID 78 (Q): CB 31.889 31.889 32.292 -0.403 RESID 78 (Q): H 7.720 7.720 7.855 -0.135 RESID 79 (V): N 123.374 123.374 121.066 2.308 RESID 79 (V): HA 4.012 4.012 4.985 -0.973 RESID 79 (V): C 176.347 176.347 175.615 0.732 RESID 79 (V): CA 62.655 62.655 60.978 1.677 RESID 79 (V): CB 32.084 32.084 33.394 -1.310 RESID 79 (V): H 8.532 8.532 8.362 0.170 RESID 80 (L): N 128.569 128.569 122.364 6.205 RESID 80 (L): HA 4.287 4.287 4.900 -0.613 RESID 80 (L): C 176.521 176.521 175.287 1.234 RESID 80 (L): CA 56.063 56.063 52.154 3.909 RESID 80 (L): CB 42.821 42.821 43.235 -0.414 RESID 80 (L): H 9.014 9.014 8.148 0.866 RESID 81 (D): N 124.359 124.359 122.349 2.010 RESID 81 (D): HA 5.225 5.225 4.989 0.236 RESID 81 (D): C 174.659 174.659 175.357 -0.698 RESID 81 (D): CA 52.955 52.955 52.780 0.175 RESID 81 (D): CB 42.672 42.672 41.385 1.287 RESID 81 (D): H 7.850 7.850 8.415 -0.565 RESID 82 (I): N 123.155 123.155 126.424 -3.269 RESID 82 (I): HA 5.402 5.402 4.883 0.519 RESID 82 (I): C 174.520 174.520 175.285 -0.765 RESID 82 (I): CA 59.232 59.232 60.252 -1.020 RESID 82 (I): CB 40.963 40.963 39.546 1.417 RESID 82 (I): H 9.086 9.086 8.345 0.741 RESID 83 (N): N 116.417 116.417 122.788 -6.371 RESID 83 (N): HA 4.847 4.847 4.986 -0.139 RESID 83 (N): C 174.565 174.565 173.731 0.834 RESID 83 (N): CA 53.048 53.048 52.132 0.916 RESID 83 (N): CB 43.110 43.110 42.354 0.756 RESID 83 (N): H 8.495 8.495 8.524 -0.029 RESID 84 (L): N 123.786 123.786 121.529 2.257 RESID 84 (L): HA 4.722 4.722 4.603 0.119 RESID 84 (L): C 180.968 180.968 178.527 2.441 RESID 84 (L): CA 56.300 56.300 56.536 -0.236 RESID 84 (L): CB 41.316 41.316 43.538 -2.221 RESID 84 (L): H 9.427 9.427 8.780 0.647 RESID 85 (A): N 127.571 127.571 126.124 1.447 RESID 85 (A): HA 4.048 4.048 4.408 -0.360 RESID 85 (A): C 177.931 177.931 176.734 1.197 RESID 85 (A): CA 56.296 56.296 54.081 2.215 RESID 85 (A): CB 17.953 17.953 19.056 -1.103 RESID 85 (A): H 9.295 9.295 8.462 0.833 RESID 86 (A): N 115.985 115.985 118.431 -2.446 RESID 86 (A): HA 4.411 4.411 4.426 -0.015 RESID 86 (A): C 176.152 176.152 176.720 -0.568 RESID 86 (A): CA 51.772 51.772 51.992 -0.220 RESID 86 (A): CB 19.325 19.325 19.247 0.078 RESID 86 (A): H 8.657 8.657 8.136 0.521 RESID 87 (E): N 118.975 118.975 119.664 -0.689 RESID 87 (E): HA 4.735 4.735 4.631 0.104 RESID 87 (E): C 171.676 171.676 174.030 -2.354 RESID 87 (E): CA 53.148 53.148 53.358 -0.209 RESID 87 (E): CB 29.916 29.916 30.056 -0.140 RESID 87 (E): H 7.913 7.913 7.817 0.096 RESID 88 (P): HA 4.347 4.347 4.484 -0.137 RESID 88 (P): C 177.303 177.303 176.754 0.549 RESID 88 (P): CA 62.878 62.878 63.322 -0.444 RESID 88 (P): CB 31.902 31.902 32.342 -0.440 RESID 89 (K): N 121.335 121.335 119.933 1.402 RESID 89 (K): HA 4.240 4.240 4.573 -0.333 RESID 89 (K): C 177.689 177.689 175.806 1.883 RESID 89 (K): CA 56.751 56.751 56.382 0.369 RESID 89 (K): CB 33.436 33.436 33.469 -0.033 RESID 89 (K): H 8.020 8.020 8.474 -0.454 RESID 90 (V): N 120.786 120.786 119.790 0.996 RESID 90 (V): HA 3.922 3.922 4.208 -0.286 RESID 90 (V): C 176.169 176.169 175.633 0.536 RESID 90 (V): CA 63.298 63.298 60.549 2.749 RESID 90 (V): CB 32.267 32.267 33.855 -1.588 RESID 90 (V): H 8.232 8.232 7.560 0.672 RESID 91 (N): N 119.214 119.214 121.772 -2.558 RESID 91 (N): HA 4.659 4.659 4.722 -0.063 RESID 91 (N): C 175.172 175.172 175.142 0.030 RESID 91 (N): CA 53.028 53.028 53.514 -0.486 RESID 91 (N): CB 38.169 38.169 38.559 -0.390 RESID 91 (N): H 8.453 8.453 8.804 -0.351 RESID 92 (R): N 120.709 120.709 117.332 3.377 RESID 92 (R): HA 4.254 4.254 4.006 0.247 RESID 92 (R): C 176.991 176.991 176.450 0.541 RESID 92 (R): CA 56.500 56.500 56.563 -0.063 RESID 92 (R): CB 30.607 30.607 28.762 1.845 RESID 92 (R): H 7.925 7.925 8.340 -0.415 RESID 93 (G): N 110.299 110.299 105.409 4.890 RESID 93 (G): C 174.245 174.245 174.421 -0.176 RESID 93 (G): CA 45.416 45.416 44.847 0.569 RESID 93 (G): H 8.593 8.593 8.598 -0.005 RESID 94 (K): N 120.781 120.781 116.010 4.771 RESID 94 (K): HA 4.294 4.294 3.992 0.302 RESID 94 (K): C 176.524 176.524 175.259 1.265 RESID 94 (K): CA 56.107 56.107 57.613 -1.506 RESID 94 (K): CB 33.140 33.140 31.719 1.421 RESID 94 (K): H 8.126 8.126 8.199 -0.073 RESID 95 (A): N 125.012 125.012 118.046 6.966 RESID 95 (A): HA 4.299 4.299 4.531 -0.232 RESID 95 (A): C 178.324 178.324 177.594 0.730 RESID 95 (A): CA 52.801 52.801 52.152 0.649 RESID 95 (A): CB 19.178 19.178 20.568 -1.390 RESID 95 (A): H 8.435 8.435 7.624 0.811 RESID 96 (G): N 108.312 108.312 107.372 0.940 RESID 96 (G): C 174.095 174.095 174.824 -0.729 RESID 96 (G): CA 45.282 45.282 46.162 -0.880 RESID 96 (G): H 8.414 8.414 8.207 0.207 RESID 97 (V): N 119.818 119.818 118.857 0.961 RESID 97 (V): HA 4.072 4.072 4.033 0.039 RESID 97 (V): C 176.155 176.155 176.354 -0.199 RESID 97 (V): CA 62.344 62.344 63.729 -1.385 RESID 97 (V): CB 32.757 32.757 31.867 0.889 RESID 97 (V): H 7.919 7.919 8.019 -0.100 RESID 98 (K): N 125.912 125.912 120.252 5.660 RESID 98 (K): HA 4.333 4.333 4.245 0.088 RESID 98 (K): C 176.426 176.426 176.928 -0.502 RESID 98 (K): CA 56.169 56.169 56.134 0.035 RESID 98 (K): CB 33.048 33.048 32.467 0.582 RESID 98 (K): H 8.466 8.466 7.771 0.695 RESID 99 (R): N 123.544 123.544 122.073 1.471 RESID 99 (R): HA 4.369 4.369 4.510 -0.141 RESID 99 (R): C 176.230 176.230 175.762 0.468 RESID 99 (R): CA 55.994 55.994 55.190 0.805 RESID 99 (R): CB 31.164 31.164 31.766 -0.602 RESID 99 (R): H 8.468 8.468 8.482 -0.014 RESID 100 (S): N 117.781 117.781 116.260 1.521 RESID 100 (S): HA 4.452 4.452 4.722 -0.270 RESID 100 (S): C 174.555 174.555 175.707 -1.152 RESID 100 (S): CA 58.036 58.036 57.348 0.688 RESID 100 (S): CB 64.139 64.139 64.244 -0.105 RESID 100 (S): H 8.507 8.507 8.266 0.241 RESID 101 (A): N 126.090 126.090 125.587 0.503 RESID 101 (A): HA 4.270 4.270 4.121 0.149 RESID 101 (A): C 178.046 178.046 177.273 0.773 RESID 101 (A): CA 53.270 53.270 54.577 -1.307 RESID 101 (A): CB 19.032 19.032 18.413 0.619 RESID 101 (A): H 8.529 8.529 9.134 -0.605 RESID 102 (A): N 121.750 121.750 118.117 3.633 RESID 102 (A): HA 4.227 4.227 4.496 -0.269 RESID 102 (A): C 178.253 178.253 177.948 0.305 RESID 102 (A): CA 52.995 52.995 52.243 0.752 RESID 102 (A): CB 19.078 19.078 19.586 -0.508 RESID 102 (A): H 8.219 8.219 7.934 0.285 RESID 103 (E): N 118.819 118.819 117.692 1.127 RESID 103 (E): HA 4.202 4.202 4.549 -0.347 RESID 103 (E): C 176.515 176.515 176.985 -0.470 RESID 103 (E): CA 56.669 56.669 55.611 1.058 RESID 103 (E): CB 30.162 30.162 30.079 0.083 RESID 103 (E): H 8.100 8.100 8.056 0.044 RESID 104 (M): N 120.178 120.178 117.873 2.305 RESID 104 (M): HA 4.332 4.332 4.072 0.260 RESID 104 (M): C 175.861 175.861 176.688 -0.827 RESID 104 (M): CA 55.869 55.869 57.429 -1.560 RESID 104 (M): CB 32.993 32.993 32.208 0.785 RESID 104 (M): H 8.086 8.086 7.807 0.279 RESID 105 (Y): N 120.369 120.369 116.410 3.959 RESID 105 (Y): HA 4.652 4.652 4.643 0.009 RESID 105 (Y): C 175.318 175.318 176.749 -1.431 RESID 105 (Y): CA 57.585 57.585 57.641 -0.056 RESID 105 (Y): CB 38.891 38.891 38.888 0.003 RESID 105 (Y): H 8.137 8.137 7.626 0.511 N HA C CA CB H RESID 4 (N): 1.135 0.119 2.370 0.849 -0.168 0.164 RESID 5 (V): 3.307 -0.595 2.092 4.253 -2.795 0.819 RESID 6 (T): 3.716 0.114 1.028 -1.171 0.236 0.884 RESID 7 (N): 3.903 0.036 1.072 -0.666 0.263 0.063 RESID 8 (K): 0.336 -0.062 3.527 1.794 -0.784 0.507 RESID 9 (T): 0.752 0.015 0.914 0.502 -0.486 0.543 RESID 10 (D): -2.558 0.069 -2.851 -0.853 -1.900 -0.064 RESID 11 (P): ----- -0.245 1.978 1.492 0.143 ----- RESID 12 (R): 2.640 -0.691 3.900 3.066 -0.875 -0.167 RESID 13 (S): 3.453 -0.604 -0.089 1.625 -2.088 0.651 RESID 14 (M): 3.537 -0.266 3.137 1.488 -1.769 0.379 RESID 15 (N): 4.997 -0.226 -3.582 1.080 -1.080 0.413 RESID 16 (S): -7.583 -0.241 -1.679 -1.444 -0.401 -0.571 RESID 17 (R): 1.672 0.385 -0.338 -0.591 -1.136 -0.244 RESID 18 (V): 0.376 0.044 0.595 -0.145 0.622 0.281 RESID 19 (F): -3.303 0.225 -1.389 1.821 -0.811 -0.048 RESID 20 (I): -0.295 -0.220 -1.076 -0.674 -0.065 -0.157 RESID 21 (G): 1.840 ----- -0.501 1.033 ----- 0.196 RESID 22 (N): 0.094 0.112 -0.765 -0.581 0.510 -1.317 RESID 23 (L): 0.022 -0.398 -0.636 -2.550 1.118 -0.127 RESID 24 (N): 0.675 0.424 0.294 -1.832 -1.334 0.107 RESID 25 (T): 5.064 0.378 -0.094 -1.040 -1.317 0.272 RESID 26 (L): 1.470 -0.078 1.243 0.821 -0.332 -0.188 RESID 27 (V): 0.899 -0.276 -0.234 0.608 0.795 -1.318 RESID 28 (V): 0.268 -0.064 -0.048 0.503 -1.034 0.899 RESID 29 (K): 3.453 0.107 1.491 -0.127 0.803 1.240 RESID 30 (K): 1.641 -0.362 -0.268 2.730 1.001 0.184 RESID 31 (S): -1.481 -0.231 2.718 1.728 -1.529 0.423 RESID 32 (D): -0.541 -0.190 -0.181 0.636 0.387 -0.766 RESID 33 (V): -0.390 -0.362 1.730 0.987 -0.590 0.370 RESID 34 (E): 2.439 -0.466 1.988 3.088 0.140 0.784 RESID 35 (A): 0.603 -0.461 2.584 2.796 -2.493 0.066 RESID 36 (I): -0.290 -0.362 2.252 1.562 0.122 0.061 RESID 37 (F): -5.156 -0.521 2.323 3.345 -2.863 0.551 RESID 38 (S): 6.440 0.093 -0.115 2.069 -0.043 0.075 RESID 39 (K): 2.253 -0.350 0.500 1.048 -0.177 -1.044 RESID 40 (Y): -4.943 -0.284 0.414 1.025 -2.037 -0.717 RESID 41 (G): 1.154 ----- -1.589 -0.746 ----- -0.017 RESID 42 (K): -3.474 -0.418 0.220 2.620 0.430 -0.391 RESID 43 (I): -0.057 -0.304 0.921 -0.627 0.318 0.192 RESID 44 (V): 2.058 -0.197 1.520 1.211 -0.662 -0.262 RESID 45 (G): 1.095 ----- -0.489 -0.646 ----- -0.093 RESID 46 (C): 3.012 -0.444 -0.502 0.618 -2.563 0.530 RESID 47 (S): 3.784 -0.011 -0.432 -0.991 -0.019 -0.602 RESID 48 (V): 1.541 -0.028 -0.545 1.239 -1.265 0.250 RESID 49 (H): 6.693 -0.179 -0.082 0.516 -1.327 -0.418 RESID 50 (K): -0.459 0.417 -1.263 -0.836 -0.387 -0.823 RESID 51 (G): 2.910 ----- 1.320 0.237 ----- 0.979 RESID 52 (F): -3.594 -0.258 -1.163 0.112 0.089 -0.004 RESID 53 (A): 0.747 0.016 -1.486 -0.653 2.303 0.187 RESID 54 (F): -4.652 -0.031 1.476 -0.123 -0.149 -0.191 RESID 55 (V): -2.718 -0.248 -0.975 0.775 -0.711 -0.418 RESID 56 (Q): 2.945 -0.209 -0.478 0.423 1.515 0.316 RESID 57 (Y): 2.082 0.036 -1.002 1.450 -0.200 0.127 RESID 58 (V): -1.419 0.154 0.174 0.255 1.148 0.798 RESID 59 (N): -1.674 0.341 -0.564 0.068 2.354 -0.337 RESID 60 (E): 2.923 0.079 0.028 -0.967 0.389 -0.186 RESID 61 (R): -1.494 -0.028 0.682 0.806 0.053 0.693 RESID 62 (N): 0.287 0.002 -1.904 0.222 0.694 -1.140 RESID 63 (A): -3.753 -0.673 -0.650 -0.161 -0.230 -0.621 RESID 64 (R): -2.418 -0.226 1.194 2.526 -0.152 0.218 RESID 65 (A): 2.007 -0.045 1.078 0.142 -0.396 0.271 RESID 66 (A): 4.751 -1.394 -0.075 0.238 0.102 0.058 RESID 67 (V): -1.474 -0.455 1.209 0.485 0.244 -0.860 RESID 68 (A): -1.189 -0.333 2.787 1.522 -1.217 0.067 RESID 69 (G): -3.107 ----- 0.213 0.565 ----- 0.812 RESID 70 (E): -2.973 0.238 1.116 -0.630 -0.011 -0.008 RESID 71 (D): -2.004 -0.024 0.953 1.450 0.408 0.498 RESID 72 (G): -0.123 ----- 0.203 0.522 ----- -0.121 RESID 73 (R): 3.537 -0.352 0.120 1.790 -0.624 0.258 RESID 74 (M): 2.962 -0.268 0.584 -0.340 -1.519 0.266 RESID 75 (I): 2.031 -0.098 -0.135 -0.980 -0.827 -0.395 RESID 76 (A): 2.380 -0.022 -0.060 -0.969 -0.293 0.856 RESID 77 (G): -1.147 ----- -0.314 0.805 ----- 0.116 RESID 78 (Q): 0.134 -0.049 -0.205 0.160 -0.403 -0.135 RESID 79 (V): 2.308 -0.973 0.732 1.677 -1.310 0.170 RESID 80 (L): 6.205 -0.613 1.234 3.909 -0.414 0.866 RESID 81 (D): 2.010 0.236 -0.698 0.175 1.287 -0.565 RESID 82 (I): -3.269 0.519 -0.765 -1.020 1.417 0.741 RESID 83 (N): -6.371 -0.139 0.834 0.916 0.756 -0.029 RESID 84 (L): 2.257 0.119 2.441 -0.236 -2.221 0.647 RESID 85 (A): 1.447 -0.360 1.197 2.215 -1.103 0.833 RESID 86 (A): -2.446 -0.015 -0.568 -0.220 0.078 0.521 RESID 87 (E): -0.689 0.104 -2.354 -0.209 -0.140 0.096 RESID 88 (P): ----- -0.137 0.549 -0.444 -0.440 ----- RESID 89 (K): 1.402 -0.333 1.883 0.369 -0.033 -0.454 RESID 90 (V): 0.996 -0.286 0.536 2.749 -1.588 0.672 RESID 91 (N): -2.558 -0.063 0.030 -0.486 -0.390 -0.351 RESID 92 (R): 3.377 0.247 0.541 -0.063 1.845 -0.415 RESID 93 (G): 4.890 ----- -0.176 0.569 ----- -0.005 RESID 94 (K): 4.771 0.302 1.265 -1.506 1.421 -0.073 RESID 95 (A): 6.966 -0.232 0.730 0.649 -1.390 0.811 RESID 96 (G): 0.940 ----- -0.729 -0.880 ----- 0.207 RESID 97 (V): 0.961 0.039 -0.199 -1.385 0.889 -0.100 RESID 98 (K): 5.660 0.088 -0.502 0.035 0.582 0.695 RESID 99 (R): 1.471 -0.141 0.468 0.805 -0.602 -0.014 RESID 100 (S): 1.521 -0.270 -1.152 0.688 -0.105 0.241 RESID 101 (A): 0.503 0.149 0.773 -1.307 0.619 -0.605 RESID 102 (A): 3.633 -0.269 0.305 0.752 -0.508 0.285 RESID 103 (E): 1.127 -0.347 -0.470 1.058 0.083 0.044 RESID 104 (M): 2.305 0.260 -0.827 -1.560 0.785 0.279 RESID 105 (Y): 3.959 0.009 -1.431 -0.056 0.003 0.511 DATA CS_STAT_INFO N RMS: 3.012 ppm Count: 100 Average Difference: -0.851 +/- 2.904 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 112 Average Difference: 0.080 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.354 ppm Count: 103 Average Difference: -0.274 +/- 1.333 ppm DATA CS_STAT_INFO CA RMS: 1.380 ppm Count: 103 Average Difference: -0.495 +/- 1.294 ppm DATA CS_STAT_INFO CB RMS: 1.090 ppm Count: 94 Average Difference: 0.269 +/- 1.062 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 100 Average Difference: -0.087 +/- 0.522 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.564 4.564 4.553 0.011 RESID 3 (S): C 173.407 173.407 174.988 -1.581 RESID 3 (S): CA 58.309 58.309 56.886 1.423 RESID 3 (S): CB 63.980 63.980 64.108 -0.128 RESID 4 (N): N 120.204 120.204 118.870 1.334 RESID 4 (N): HA 5.217 5.217 5.138 0.079 RESID 4 (N): C 176.242 176.242 173.851 2.391 RESID 4 (N): CA 53.035 53.035 52.542 0.493 RESID 4 (N): CB 38.715 38.715 39.099 -0.384 RESID 4 (N): H 8.783 8.783 8.574 0.209 RESID 5 (V): N 122.598 122.598 119.559 3.039 RESID 5 (V): HA 3.770 3.770 4.292 -0.522 RESID 5 (V): C 177.222 177.222 174.524 2.698 RESID 5 (V): CA 65.806 65.806 60.729 5.077 RESID 5 (V): CB 30.855 30.855 34.388 -3.533 RESID 5 (V): H 8.326 8.326 7.448 0.878 RESID 6 (T): N 118.450 118.450 118.488 -0.038 RESID 6 (T): HA 4.682 4.682 4.627 0.055 RESID 6 (T): C 174.349 174.349 173.026 1.323 RESID 6 (T): CA 60.542 60.542 61.416 -0.874 RESID 6 (T): CB 69.771 69.771 69.059 0.712 RESID 6 (T): H 9.391 9.391 8.302 1.089 RESID 7 (N): N 120.847 120.847 117.282 3.565 RESID 7 (N): HA 4.555 4.555 4.506 0.049 RESID 7 (N): C 176.863 176.863 175.853 1.010 RESID 7 (N): CA 51.909 51.909 52.612 -0.703 RESID 7 (N): CB 38.059 38.059 37.868 0.191 RESID 7 (N): H 7.970 7.970 7.897 0.073 RESID 8 (K): N 121.736 121.736 122.055 -0.319 RESID 8 (K): HA 4.254 4.254 4.239 0.015 RESID 8 (K): C 180.141 180.141 177.558 2.583 RESID 8 (K): CA 58.221 58.221 56.462 1.759 RESID 8 (K): CB 32.290 32.290 32.869 -0.579 RESID 8 (K): H 8.577 8.577 8.132 0.445 RESID 9 (T): N 110.800 110.800 110.494 0.306 RESID 9 (T): HA 4.467 4.467 4.440 0.027 RESID 9 (T): C 174.484 174.484 173.846 0.638 RESID 9 (T): CA 61.242 61.242 61.001 0.241 RESID 9 (T): CB 69.009 69.009 69.556 -0.547 RESID 9 (T): H 8.695 8.695 8.229 0.466 RESID 10 (D): N 120.937 120.937 124.085 -3.148 RESID 10 (D): HA 4.823 4.823 4.763 0.060 RESID 10 (D): C 173.945 173.945 176.712 -2.767 RESID 10 (D): CA 52.486 52.486 53.308 -0.822 RESID 10 (D): CB 39.550 39.550 41.564 -2.014 RESID 10 (D): H 7.908 7.908 7.988 -0.080 RESID 11 (P): HA 4.150 4.150 4.399 -0.249 RESID 11 (P): C 178.420 178.420 176.455 1.965 RESID 11 (P): CA 66.213 66.213 64.709 1.504 RESID 11 (P): CB 32.155 32.155 32.017 0.138 RESID 12 (R): N 116.349 116.349 113.560 2.789 RESID 12 (R): HA 4.095 4.095 4.823 -0.728 RESID 12 (R): C 180.445 180.445 176.231 4.214 RESID 12 (R): CA 59.571 59.571 56.366 3.205 RESID 12 (R): CB 29.235 29.235 30.083 -0.848 RESID 12 (R): H 7.944 7.944 8.049 -0.105 RESID 13 (S): N 119.401 119.401 115.275 4.126 RESID 13 (S): HA 4.053 4.053 4.786 -0.733 RESID 13 (S): C 175.325 175.325 175.390 -0.065 RESID 13 (S): CA 61.500 61.500 59.290 2.210 RESID 13 (S): CB 61.798 61.798 64.215 -2.417 RESID 13 (S): H 8.152 8.152 7.660 0.492 RESID 14 (M): N 120.254 120.254 117.590 2.664 RESID 14 (M): HA 4.090 4.090 4.342 -0.252 RESID 14 (M): C 178.575 178.575 175.271 3.304 RESID 14 (M): CA 58.317 58.317 57.331 0.986 RESID 14 (M): CB 31.466 31.466 33.263 -1.797 RESID 14 (M): H 8.241 8.241 7.908 0.333 RESID 15 (N): N 115.299 115.299 109.776 5.523 RESID 15 (N): HA 4.626 4.626 4.839 -0.213 RESID 15 (N): C 172.554 172.554 176.112 -3.558 RESID 15 (N): CA 54.060 54.060 53.035 1.026 RESID 15 (N): CB 38.796 38.796 39.237 -0.441 RESID 15 (N): H 7.962 7.962 8.115 -0.153 RESID 16 (S): N 106.079 106.079 113.673 -7.594 RESID 16 (S): HA 4.500 4.500 4.719 -0.219 RESID 16 (S): C 172.120 172.120 173.856 -1.736 RESID 16 (S): CA 56.814 56.814 58.288 -1.474 RESID 16 (S): CB 63.439 63.439 63.743 -0.304 RESID 16 (S): H 7.249 7.249 7.839 -0.590 RESID 17 (R): N 123.335 123.335 121.717 1.618 RESID 17 (R): HA 5.585 5.585 5.220 0.365 RESID 17 (R): C 174.490 174.490 174.862 -0.372 RESID 17 (R): CA 54.364 54.364 54.958 -0.594 RESID 17 (R): CB 32.858 32.858 33.916 -1.058 RESID 17 (R): H 7.400 7.400 7.654 -0.254 RESID 18 (V): N 122.241 122.241 122.332 -0.091 RESID 18 (V): HA 4.717 4.717 4.675 0.042 RESID 18 (V): C 174.862 174.862 174.313 0.549 RESID 18 (V): CA 60.723 60.723 60.904 -0.181 RESID 18 (V): CB 34.281 34.281 33.635 0.646 RESID 18 (V): H 9.264 9.264 8.957 0.307 RESID 19 (F): N 125.933 125.933 128.780 -2.847 RESID 19 (F): HA 4.466 4.466 4.393 0.073 RESID 19 (F): C 171.966 171.966 173.661 -1.695 RESID 19 (F): CA 57.123 57.123 55.759 1.364 RESID 19 (F): CB 40.945 40.945 42.087 -1.142 RESID 19 (F): H 9.162 9.162 9.248 -0.086 RESID 20 (I): N 126.425 126.425 125.789 0.636 RESID 20 (I): HA 3.869 3.869 4.074 -0.205 RESID 20 (I): C 173.048 173.048 174.366 -1.318 RESID 20 (I): CA 59.330 59.330 59.908 -0.578 RESID 20 (I): CB 39.035 39.035 38.256 0.779 RESID 20 (I): H 7.723 7.723 7.503 0.220 RESID 21 (G): N 113.255 113.255 110.888 2.367 RESID 21 (G): C 173.768 173.768 174.586 -0.818 RESID 21 (G): CA 43.930 43.930 43.493 0.437 RESID 21 (G): H 8.498 8.498 8.005 0.493 RESID 22 (N): N 116.172 116.172 115.484 0.688 RESID 22 (N): HA 4.429 4.429 4.390 0.039 RESID 22 (N): C 174.204 174.204 174.853 -0.649 RESID 22 (N): CA 53.518 53.518 54.006 -0.488 RESID 22 (N): CB 38.775 38.775 38.092 0.683 RESID 22 (N): H 7.227 7.227 8.536 -1.309 RESID 23 (L): N 119.429 119.429 119.898 -0.469 RESID 23 (L): HA 3.943 3.943 4.369 -0.426 RESID 23 (L): C 176.550 176.550 176.965 -0.415 RESID 23 (L): CA 52.577 52.577 54.951 -2.374 RESID 23 (L): CB 44.368 44.368 43.241 1.127 RESID 23 (L): H 7.110 7.110 7.873 -0.763 RESID 24 (N): N 122.292 122.292 120.959 1.333 RESID 24 (N): HA 5.072 5.072 4.772 0.300 RESID 24 (N): C 175.830 175.830 175.764 0.066 RESID 24 (N): CA 51.501 51.501 52.701 -1.200 RESID 24 (N): CB 35.591 35.591 36.894 -1.303 RESID 24 (N): H 8.975 8.975 8.804 0.171 RESID 25 (T): N 118.371 118.371 113.078 5.293 RESID 25 (T): HA 4.411 4.411 4.089 0.322 RESID 25 (T): C 175.285 175.285 175.568 -0.283 RESID 25 (T): CA 63.453 63.453 64.186 -0.733 RESID 25 (T): CB 67.150 67.150 68.323 -1.173 RESID 25 (T): H 8.466 8.466 8.069 0.397 RESID 26 (L): N 121.017 121.017 119.143 1.874 RESID 26 (L): HA 4.207 4.207 4.302 -0.095 RESID 26 (L): C 178.243 178.243 177.243 1.000 RESID 26 (L): CA 56.739 56.739 56.305 0.434 RESID 26 (L): CB 41.132 41.132 41.992 -0.860 RESID 26 (L): H 7.583 7.583 7.974 -0.391 RESID 27 (V): N 115.968 115.968 114.535 1.433 RESID 27 (V): HA 4.025 4.025 4.145 -0.120 RESID 27 (V): C 175.199 175.199 176.266 -1.067 RESID 27 (V): CA 63.209 63.209 62.634 0.575 RESID 27 (V): CB 35.182 35.182 34.381 0.801 RESID 27 (V): H 6.846 6.846 7.786 -0.940 RESID 28 (V): N 121.753 121.753 120.476 1.277 RESID 28 (V): HA 3.867 3.867 3.939 -0.072 RESID 28 (V): C 174.351 174.351 175.097 -0.746 RESID 28 (V): CA 63.180 63.180 62.753 0.427 RESID 28 (V): CB 32.045 32.045 33.062 -1.017 RESID 28 (V): H 8.389 8.389 7.656 0.733 RESID 29 (K): N 124.108 124.108 123.273 0.835 RESID 29 (K): HA 4.628 4.628 4.478 0.150 RESID 29 (K): C 177.958 177.958 176.519 1.439 RESID 29 (K): CA 53.660 53.660 54.067 -0.407 RESID 29 (K): CB 34.456 34.456 34.289 0.167 RESID 29 (K): H 8.929 8.929 7.988 0.941 RESID 30 (K): N 123.352 123.352 122.121 1.231 RESID 30 (K): HA 3.663 3.663 3.939 -0.276 RESID 30 (K): C 177.638 177.638 178.105 -0.467 RESID 30 (K): CA 61.400 61.400 59.583 1.817 RESID 30 (K): CB 32.656 32.656 32.176 0.480 RESID 30 (K): H 8.994 8.994 8.717 0.277 RESID 31 (S): N 111.491 111.491 113.162 -1.671 RESID 31 (S): HA 4.175 4.175 4.352 -0.177 RESID 31 (S): C 177.616 177.616 174.972 2.644 RESID 31 (S): CA 61.402 61.402 59.950 1.452 RESID 31 (S): CB 61.541 61.541 62.948 -1.407 RESID 31 (S): H 8.686 8.686 8.342 0.344 RESID 32 (D): N 122.114 122.114 122.163 -0.049 RESID 32 (D): HA 4.524 4.524 4.697 -0.173 RESID 32 (D): C 178.193 178.193 178.322 -0.129 RESID 32 (D): CA 57.195 57.195 56.775 0.420 RESID 32 (D): CB 41.813 41.813 41.342 0.471 RESID 32 (D): H 7.147 7.147 7.755 -0.608 RESID 33 (V): N 120.064 120.064 120.620 -0.556 RESID 33 (V): HA 3.468 3.468 3.827 -0.359 RESID 33 (V): C 178.623 178.623 176.981 1.642 RESID 33 (V): CA 67.337 67.337 66.344 0.993 RESID 33 (V): CB 31.296 31.296 31.873 -0.577 RESID 33 (V): H 7.939 7.939 7.690 0.249 RESID 34 (E): N 118.713 118.713 116.214 2.499 RESID 34 (E): HA 3.759 3.759 4.144 -0.385 RESID 34 (E): C 178.700 178.700 176.287 2.413 RESID 34 (E): CA 60.503 60.503 57.625 2.878 RESID 34 (E): CB 29.330 29.330 29.244 0.086 RESID 34 (E): H 8.641 8.641 7.795 0.846 RESID 35 (A): N 121.519 121.519 120.135 1.384 RESID 35 (A): HA 4.150 4.150 4.538 -0.388 RESID 35 (A): C 180.482 180.482 178.246 2.236 RESID 35 (A): CA 55.542 55.542 52.783 2.759 RESID 35 (A): CB 18.057 18.057 20.285 -2.228 RESID 35 (A): H 7.818 7.818 7.588 0.230 RESID 36 (I): N 117.410 117.410 117.916 -0.506 RESID 36 (I): HA 3.668 3.668 4.154 -0.486 RESID 36 (I): C 178.664 178.664 176.181 2.483 RESID 36 (I): CA 64.790 64.790 62.613 2.177 RESID 36 (I): CB 39.785 39.785 39.373 0.412 RESID 36 (I): H 7.778 7.778 7.588 0.190 RESID 37 (F): N 113.502 113.502 116.889 -3.387 RESID 37 (F): HA 4.363 4.363 4.848 -0.485 RESID 37 (F): C 179.622 179.622 177.388 2.234 RESID 37 (F): CA 62.703 62.703 58.468 4.235 RESID 37 (F): CB 37.184 37.184 40.675 -3.491 RESID 37 (F): H 8.587 8.587 7.783 0.804 RESID 38 (S): N 122.010 122.010 115.636 6.374 RESID 38 (S): HA 4.819 4.819 4.711 0.108 RESID 38 (S): C 175.438 175.438 175.504 -0.066 RESID 38 (S): CA 61.462 61.462 59.594 1.868 RESID 38 (S): CB 62.737 62.737 62.890 -0.153 RESID 38 (S): H 8.827 8.827 8.629 0.198 RESID 39 (K): N 119.345 119.345 117.697 1.648 RESID 39 (K): HA 3.967 3.967 4.131 -0.164 RESID 39 (K): C 177.063 177.063 176.377 0.686 RESID 39 (K): CA 58.259 58.259 57.717 0.542 RESID 39 (K): CB 31.562 31.562 31.835 -0.273 RESID 39 (K): H 7.057 7.057 8.099 -1.042 RESID 40 (Y): N 114.420 114.420 118.569 -4.149 RESID 40 (Y): HA 4.281 4.281 4.622 -0.341 RESID 40 (Y): C 174.841 174.841 174.256 0.585 RESID 40 (Y): CA 58.856 58.856 57.497 1.359 RESID 40 (Y): CB 38.361 38.361 40.746 -2.385 RESID 40 (Y): H 6.956 6.956 7.601 -0.645 RESID 41 (G): N 106.506 106.506 105.418 1.088 RESID 41 (G): C 170.572 170.572 172.036 -1.464 RESID 41 (G): CA 44.571 44.571 45.454 -0.883 RESID 41 (G): H 7.430 7.430 7.449 -0.019 RESID 42 (K): N 117.771 117.771 121.214 -3.443 RESID 42 (K): HA 4.201 4.201 4.594 -0.393 RESID 42 (K): C 176.535 176.535 176.262 0.273 RESID 42 (K): CA 57.132 57.132 54.577 2.555 RESID 42 (K): CB 32.956 32.956 32.675 0.281 RESID 42 (K): H 8.037 8.037 8.278 -0.241 RESID 43 (I): N 127.134 127.134 127.237 -0.103 RESID 43 (I): HA 4.026 4.026 4.360 -0.334 RESID 43 (I): C 176.992 176.992 176.069 0.923 RESID 43 (I): CA 61.396 61.396 61.971 -0.575 RESID 43 (I): CB 38.867 38.867 38.542 0.325 RESID 43 (I): H 8.720 8.720 8.553 0.167 RESID 44 (V): N 121.988 121.988 120.088 1.900 RESID 44 (V): HA 4.368 4.368 4.569 -0.201 RESID 44 (V): C 176.854 176.854 175.315 1.539 RESID 44 (V): CA 61.885 61.885 60.757 1.128 RESID 44 (V): CB 32.472 32.472 33.098 -0.626 RESID 44 (V): H 8.707 8.707 9.014 -0.307 RESID 45 (G): N 109.497 109.497 108.046 1.451 RESID 45 (G): C 171.265 171.265 171.718 -0.453 RESID 45 (G): CA 45.017 45.017 45.591 -0.574 RESID 45 (G): H 7.541 7.541 7.660 -0.119 RESID 46 (C): N 124.565 124.565 121.067 3.498 RESID 46 (C): HA 5.011 5.011 5.346 -0.335 RESID 46 (C): C 172.072 172.072 172.255 -0.183 RESID 46 (C): CA 57.984 57.984 57.670 0.314 RESID 46 (C): CB 28.329 28.329 31.475 -3.146 RESID 46 (C): H 8.983 8.983 8.719 0.264 RESID 47 (S): N 122.911 122.911 118.770 4.141 RESID 47 (S): HA 4.906 4.906 4.772 0.134 RESID 47 (S): C 171.848 171.848 172.139 -0.291 RESID 47 (S): CA 56.487 56.487 57.710 -1.223 RESID 47 (S): CB 65.679 65.679 65.659 0.020 RESID 47 (S): H 8.568 8.568 8.976 -0.408 RESID 48 (V): N 121.488 121.488 123.701 -2.213 RESID 48 (V): HA 4.142 4.142 4.193 -0.051 RESID 48 (V): C 173.990 173.990 173.447 0.543 RESID 48 (V): CA 62.247 62.247 60.487 1.760 RESID 48 (V): CB 33.867 33.867 35.365 -1.498 RESID 48 (V): H 8.588 8.588 8.157 0.431 RESID 49 (H): N 130.227 130.227 124.871 5.356 RESID 49 (H): HA 4.409 4.409 4.739 -0.330 RESID 49 (H): C 173.949 173.949 173.655 0.294 RESID 49 (H): CA 54.666 54.666 54.105 0.561 RESID 49 (H): CB 31.118 31.118 31.751 -0.633 RESID 49 (H): H 8.380 8.380 8.384 -0.004 RESID 50 (K): N 121.171 121.171 119.623 1.548 RESID 50 (K): HA 4.434 4.434 4.004 0.430 RESID 50 (K): C 175.527 175.527 178.034 -2.507 RESID 50 (K): CA 55.918 55.918 56.726 -0.808 RESID 50 (K): CB 30.421 30.421 32.843 -2.422 RESID 50 (K): H 7.717 7.717 8.258 -0.541 RESID 51 (G): N 113.993 113.993 113.140 0.853 RESID 51 (G): C 174.252 174.252 173.571 0.681 RESID 51 (G): CA 45.407 45.407 46.769 -1.362 RESID 51 (G): H 9.404 9.404 8.911 0.493 RESID 52 (F): N 112.326 112.326 116.890 -4.564 RESID 52 (F): HA 5.292 5.292 5.551 -0.259 RESID 52 (F): C 171.605 171.605 172.951 -1.346 RESID 52 (F): CA 55.254 55.254 54.489 0.765 RESID 52 (F): CB 41.041 41.041 41.750 -0.709 RESID 52 (F): H 7.006 7.006 7.375 -0.369 RESID 53 (A): N 119.722 119.722 119.880 -0.158 RESID 53 (A): HA 4.808 4.808 4.741 0.067 RESID 53 (A): C 173.029 173.029 174.514 -1.485 RESID 53 (A): CA 50.296 50.296 50.887 -0.591 RESID 53 (A): CB 24.799 24.799 22.392 2.407 RESID 53 (A): H 8.677 8.677 7.926 0.751 RESID 54 (F): N 112.104 112.104 116.334 -4.230 RESID 54 (F): HA 5.580 5.580 5.592 -0.012 RESID 54 (F): C 175.794 175.794 174.108 1.686 RESID 54 (F): CA 56.714 56.714 56.976 -0.262 RESID 54 (F): CB 44.286 44.286 44.506 -0.220 RESID 54 (F): H 8.797 8.797 8.955 -0.158 RESID 55 (V): N 118.542 118.542 121.064 -2.522 RESID 55 (V): HA 4.213 4.213 4.442 -0.229 RESID 55 (V): C 172.806 172.806 173.767 -0.961 RESID 55 (V): CA 61.928 61.928 61.124 0.804 RESID 55 (V): CB 34.920 34.920 35.751 -0.831 RESID 55 (V): H 8.295 8.295 8.717 -0.422 RESID 56 (Q): N 128.473 128.473 125.143 3.330 RESID 56 (Q): HA 4.570 4.570 4.774 -0.204 RESID 56 (Q): C 173.893 173.893 174.394 -0.501 RESID 56 (Q): CA 54.264 54.264 53.944 0.320 RESID 56 (Q): CB 32.070 32.070 30.670 1.400 RESID 56 (Q): H 9.263 9.263 8.913 0.350 RESID 57 (Y): N 127.679 127.679 125.420 2.259 RESID 57 (Y): HA 5.287 5.287 5.236 0.051 RESID 57 (Y): C 175.609 175.609 177.025 -1.416 RESID 57 (Y): CA 58.668 58.668 57.456 1.212 RESID 57 (Y): CB 40.034 40.034 39.992 0.042 RESID 57 (Y): H 8.928 8.928 8.838 0.090 RESID 58 (V): N 116.710 116.710 117.776 -1.066 RESID 58 (V): HA 4.115 4.115 3.884 0.231 RESID 58 (V): C 175.859 175.859 174.775 1.084 RESID 58 (V): CA 64.058 64.058 64.519 -0.461 RESID 58 (V): CB 33.013 33.013 32.175 0.838 RESID 58 (V): H 9.479 9.479 8.713 0.766 RESID 59 (N): N 112.455 112.455 112.907 -0.452 RESID 59 (N): HA 5.159 5.159 4.800 0.359 RESID 59 (N): C 174.482 174.482 175.260 -0.778 RESID 59 (N): CA 51.942 51.942 51.968 -0.026 RESID 59 (N): CB 42.192 42.192 40.170 2.022 RESID 59 (N): H 7.218 7.218 7.512 -0.294 RESID 60 (E): N 124.337 124.337 121.355 2.982 RESID 60 (E): HA 4.319 4.319 4.245 0.074 RESID 60 (E): C 178.201 178.201 178.157 0.044 RESID 60 (E): CA 58.740 58.740 59.674 -0.934 RESID 60 (E): CB 30.357 30.357 29.970 0.387 RESID 60 (E): H 8.808 8.808 8.994 -0.186 RESID 61 (R): N 118.265 118.265 119.734 -1.469 RESID 61 (R): HA 3.997 3.997 4.023 -0.026 RESID 61 (R): C 179.340 179.340 178.622 0.718 RESID 61 (R): CA 59.479 59.479 58.654 0.825 RESID 61 (R): CB 29.354 29.354 29.293 0.061 RESID 61 (R): H 8.630 8.630 7.920 0.710 RESID 62 (N): N 118.081 118.081 117.854 0.227 RESID 62 (N): HA 4.280 4.280 4.275 0.005 RESID 62 (N): C 174.851 174.851 176.786 -1.935 RESID 62 (N): CA 56.452 56.452 56.283 0.168 RESID 62 (N): CB 39.018 39.018 38.312 0.706 RESID 62 (N): H 7.785 7.785 8.955 -1.170 RESID 63 (A): N 119.543 119.543 123.220 -3.677 RESID 63 (A): HA 3.756 3.756 4.458 -0.702 RESID 63 (A): C 178.861 178.861 179.527 -0.666 RESID 63 (A): CA 54.961 54.961 55.129 -0.168 RESID 63 (A): CB 18.540 18.540 18.764 -0.224 RESID 63 (A): H 6.779 6.779 7.410 -0.631 RESID 64 (R): N 114.965 114.965 117.387 -2.422 RESID 64 (R): HA 3.842 3.842 4.065 -0.223 RESID 64 (R): C 179.775 179.775 178.540 1.235 RESID 64 (R): CA 60.190 60.190 57.638 2.552 RESID 64 (R): CB 29.313 29.313 29.490 -0.177 RESID 64 (R): H 8.755 8.755 8.438 0.317 RESID 65 (A): N 123.704 123.704 121.663 2.041 RESID 65 (A): HA 4.130 4.130 4.042 0.088 RESID 65 (A): C 179.560 179.560 178.384 1.176 RESID 65 (A): CA 54.979 54.979 54.746 0.233 RESID 65 (A): CB 17.892 17.892 18.185 -0.293 RESID 65 (A): H 7.823 7.823 7.517 0.306 RESID 66 (A): N 123.797 123.797 118.667 5.130 RESID 66 (A): HA 2.076 2.076 3.725 -1.649 RESID 66 (A): C 179.259 179.259 179.260 -0.001 RESID 66 (A): CA 54.288 54.288 54.163 0.125 RESID 66 (A): CB 19.275 19.275 19.306 -0.031 RESID 66 (A): H 7.545 7.545 7.444 0.101 RESID 67 (V): N 116.549 116.549 117.209 -0.660 RESID 67 (V): HA 3.354 3.354 3.878 -0.524 RESID 67 (V): C 177.744 177.744 176.656 1.088 RESID 67 (V): CA 66.533 66.533 65.650 0.883 RESID 67 (V): CB 31.969 31.969 31.268 0.701 RESID 67 (V): H 7.619 7.619 8.506 -0.887 RESID 68 (A): N 118.193 118.193 119.749 -1.556 RESID 68 (A): HA 4.127 4.127 4.444 -0.317 RESID 68 (A): C 180.748 180.748 178.008 2.740 RESID 68 (A): CA 54.361 54.361 52.737 1.624 RESID 68 (A): CB 18.128 18.128 19.362 -1.234 RESID 68 (A): H 7.550 7.550 7.489 0.061 RESID 69 (G): N 103.773 103.773 106.034 -2.261 RESID 69 (G): C 175.626 175.626 175.301 0.325 RESID 69 (G): CA 46.126 46.126 45.404 0.722 RESID 69 (G): H 8.140 8.140 7.489 0.651 RESID 70 (E): N 114.547 114.547 117.976 -3.429 RESID 70 (E): HA 4.636 4.636 4.480 0.156 RESID 70 (E): C 176.391 176.391 175.062 1.329 RESID 70 (E): CA 55.159 55.159 55.784 -0.625 RESID 70 (E): CB 31.265 31.265 31.652 -0.387 RESID 70 (E): H 7.654 7.654 7.963 -0.309 RESID 71 (D): N 118.202 118.202 120.597 -2.395 RESID 71 (D): HA 4.287 4.287 4.343 -0.056 RESID 71 (D): C 178.698 178.698 177.838 0.860 RESID 71 (D): CA 57.531 57.531 56.190 1.341 RESID 71 (D): CB 41.371 41.371 41.042 0.329 RESID 71 (D): H 8.020 8.020 7.572 0.448 RESID 72 (G): N 114.301 114.301 114.340 -0.039 RESID 72 (G): C 173.791 173.791 173.610 0.181 RESID 72 (G): CA 45.759 45.759 45.253 0.506 RESID 72 (G): H 8.305 8.305 8.451 -0.146 RESID 73 (R): N 121.994 121.994 118.415 3.579 RESID 73 (R): HA 4.195 4.195 4.561 -0.366 RESID 73 (R): C 175.187 175.187 175.031 0.156 RESID 73 (R): CA 56.502 56.502 54.721 1.781 RESID 73 (R): CB 31.252 31.252 31.900 -0.648 RESID 73 (R): H 7.980 7.980 7.703 0.277 RESID 74 (M): N 125.081 125.081 121.967 3.114 RESID 74 (M): HA 4.823 4.823 5.076 -0.253 RESID 74 (M): C 175.726 175.726 175.086 0.640 RESID 74 (M): CA 55.029 55.029 55.198 -0.169 RESID 74 (M): CB 33.092 33.092 34.761 -1.669 RESID 74 (M): H 8.712 8.712 8.450 0.262 RESID 75 (I): N 127.490 127.490 125.431 2.059 RESID 75 (I): HA 4.382 4.382 4.486 -0.104 RESID 75 (I): C 175.276 175.276 175.449 -0.173 RESID 75 (I): CA 59.804 59.804 60.803 -0.999 RESID 75 (I): CB 40.396 40.396 41.213 -0.817 RESID 75 (I): H 8.589 8.589 8.953 -0.364 RESID 76 (A): N 132.147 132.147 129.774 2.373 RESID 76 (A): HA 4.038 4.038 4.034 0.004 RESID 76 (A): C 177.205 177.205 177.355 -0.150 RESID 76 (A): CA 52.934 52.934 53.666 -0.732 RESID 76 (A): CB 17.148 17.148 17.456 -0.308 RESID 76 (A): H 9.547 9.547 8.961 0.586 RESID 77 (G): N 101.695 101.695 101.815 -0.120 RESID 77 (G): C 174.205 174.205 174.099 0.106 RESID 77 (G): CA 45.763 45.763 44.928 0.835 RESID 77 (G): H 8.445 8.445 8.281 0.164 RESID 78 (Q): N 119.020 119.020 118.898 0.122 RESID 78 (Q): HA 4.729 4.729 4.742 -0.013 RESID 78 (Q): C 174.046 174.046 174.316 -0.270 RESID 78 (Q): CA 54.195 54.195 54.170 0.025 RESID 78 (Q): CB 31.889 31.889 32.484 -0.595 RESID 78 (Q): H 7.720 7.720 7.964 -0.244 RESID 79 (V): N 123.374 123.374 122.063 1.311 RESID 79 (V): HA 4.012 4.012 4.939 -0.927 RESID 79 (V): C 176.347 176.347 175.667 0.680 RESID 79 (V): CA 62.655 62.655 61.448 1.207 RESID 79 (V): CB 32.084 32.084 32.980 -0.895 RESID 79 (V): H 8.532 8.532 8.414 0.118 RESID 80 (L): N 128.569 128.569 123.323 5.246 RESID 80 (L): HA 4.287 4.287 5.023 -0.736 RESID 80 (L): C 176.521 176.521 175.385 1.136 RESID 80 (L): CA 56.063 56.063 52.194 3.869 RESID 80 (L): CB 42.821 42.821 42.861 -0.040 RESID 80 (L): H 9.014 9.014 8.172 0.842 RESID 81 (D): N 124.359 124.359 122.618 1.741 RESID 81 (D): HA 5.225 5.225 4.984 0.241 RESID 81 (D): C 174.659 174.659 175.479 -0.820 RESID 81 (D): CA 52.955 52.955 53.737 -0.782 RESID 81 (D): CB 42.672 42.672 41.658 1.014 RESID 81 (D): H 7.850 7.850 8.476 -0.626 RESID 82 (I): N 123.155 123.155 126.179 -3.024 RESID 82 (I): HA 5.402 5.402 4.929 0.473 RESID 82 (I): C 174.520 174.520 175.328 -0.808 RESID 82 (I): CA 59.232 59.232 60.378 -1.146 RESID 82 (I): CB 40.963 40.963 39.341 1.622 RESID 82 (I): H 9.086 9.086 8.344 0.742 RESID 83 (N): N 116.417 116.417 123.018 -6.601 RESID 83 (N): HA 4.847 4.847 5.010 -0.163 RESID 83 (N): C 174.565 174.565 173.704 0.861 RESID 83 (N): CA 53.048 53.048 52.228 0.820 RESID 83 (N): CB 43.110 43.110 42.291 0.819 RESID 83 (N): H 8.495 8.495 8.522 -0.027 RESID 84 (L): N 123.786 123.786 121.723 2.063 RESID 84 (L): HA 4.722 4.722 4.459 0.263 RESID 84 (L): C 180.968 180.968 178.519 2.449 RESID 84 (L): CA 56.300 56.300 56.646 -0.346 RESID 84 (L): CB 41.316 41.316 43.603 -2.287 RESID 84 (L): H 9.427 9.427 8.802 0.625 RESID 85 (A): N 127.571 127.571 127.046 0.525 RESID 85 (A): HA 4.048 4.048 4.416 -0.368 RESID 85 (A): C 177.931 177.931 176.848 1.083 RESID 85 (A): CA 56.296 56.296 54.221 2.075 RESID 85 (A): CB 17.953 17.953 19.108 -1.155 RESID 85 (A): H 9.295 9.295 8.375 0.920 RESID 86 (A): N 115.985 115.985 118.385 -2.400 RESID 86 (A): HA 4.411 4.411 4.425 -0.014 RESID 86 (A): C 176.152 176.152 176.762 -0.610 RESID 86 (A): CA 51.772 51.772 51.995 -0.223 RESID 86 (A): CB 19.325 19.325 19.289 0.036 RESID 86 (A): H 8.657 8.657 8.169 0.488 RESID 87 (E): N 118.975 118.975 119.304 -0.329 RESID 87 (E): HA 4.735 4.735 4.602 0.133 RESID 87 (E): C 171.676 171.676 173.931 -2.255 RESID 87 (E): CA 53.148 53.148 53.183 -0.035 RESID 87 (E): CB 29.916 29.916 29.744 0.172 RESID 87 (E): H 7.913 7.913 7.815 0.098 RESID 88 (P): HA 4.347 4.347 4.457 -0.110 RESID 88 (P): C 177.303 177.303 176.492 0.811 RESID 88 (P): CA 62.878 62.878 63.072 -0.194 RESID 88 (P): CB 31.902 31.902 30.759 1.143 RESID 89 (K): N 121.335 121.335 122.244 -0.909 RESID 89 (K): HA 4.240 4.240 4.233 0.007 RESID 89 (K): C 177.689 177.689 176.628 1.061 RESID 89 (K): CA 56.751 56.751 57.009 -0.258 RESID 89 (K): CB 33.436 33.436 32.480 0.957 RESID 89 (K): H 8.020 8.020 8.254 -0.234 RESID 90 (V): N 120.786 120.786 120.837 -0.051 RESID 90 (V): HA 3.922 3.922 4.210 -0.288 RESID 90 (V): C 176.169 176.169 176.531 -0.362 RESID 90 (V): CA 63.298 63.298 61.146 2.152 RESID 90 (V): CB 32.267 32.267 33.524 -1.257 RESID 90 (V): H 8.232 8.232 7.473 0.759 RESID 91 (N): N 119.214 119.214 123.333 -4.119 RESID 91 (N): HA 4.659 4.659 4.617 0.042 RESID 91 (N): C 175.172 175.172 175.091 0.081 RESID 91 (N): CA 53.028 53.028 53.836 -0.808 RESID 91 (N): CB 38.169 38.169 38.528 -0.359 RESID 91 (N): H 8.453 8.453 8.687 -0.234 RESID 92 (R): N 120.709 120.709 118.510 2.199 RESID 92 (R): HA 4.254 4.254 4.054 0.200 RESID 92 (R): C 176.991 176.991 177.181 -0.190 RESID 92 (R): CA 56.500 56.500 56.515 -0.015 RESID 92 (R): CB 30.607 30.607 28.482 2.126 RESID 92 (R): H 7.925 7.925 8.137 -0.212 RESID 93 (G): N 110.299 110.299 107.502 2.797 RESID 93 (G): C 174.245 174.245 174.216 0.029 RESID 93 (G): CA 45.416 45.416 44.894 0.522 RESID 93 (G): H 8.593 8.593 8.637 -0.044 RESID 94 (K): N 120.781 120.781 117.058 3.723 RESID 94 (K): HA 4.294 4.294 4.094 0.200 RESID 94 (K): C 176.524 176.524 175.043 1.481 RESID 94 (K): CA 56.107 56.107 57.311 -1.204 RESID 94 (K): CB 33.140 33.140 31.491 1.649 RESID 94 (K): H 8.126 8.126 8.060 0.066 RESID 95 (A): N 125.012 125.012 119.762 5.250 RESID 95 (A): HA 4.299 4.299 4.645 -0.346 RESID 95 (A): C 178.324 178.324 176.213 2.111 RESID 95 (A): CA 52.801 52.801 51.828 0.973 RESID 95 (A): CB 19.178 19.178 20.176 -0.998 RESID 95 (A): H 8.435 8.435 7.467 0.968 RESID 96 (G): N 108.312 108.312 106.187 2.125 RESID 96 (G): C 174.095 174.095 175.087 -0.992 RESID 96 (G): CA 45.282 45.282 44.898 0.384 RESID 96 (G): H 8.414 8.414 8.487 -0.073 RESID 97 (V): N 119.818 119.818 119.007 0.811 RESID 97 (V): HA 4.072 4.072 4.190 -0.118 RESID 97 (V): C 176.155 176.155 176.019 0.136 RESID 97 (V): CA 62.344 62.344 62.627 -0.283 RESID 97 (V): CB 32.757 32.757 31.783 0.974 RESID 97 (V): H 7.919 7.919 8.017 -0.098 RESID 98 (K): N 125.912 125.912 120.730 5.182 RESID 98 (K): HA 4.333 4.333 4.522 -0.189 RESID 98 (K): C 176.426 176.426 176.654 -0.228 RESID 98 (K): CA 56.169 56.169 55.704 0.465 RESID 98 (K): CB 33.048 33.048 32.855 0.194 RESID 98 (K): H 8.466 8.466 7.858 0.608 RESID 99 (R): N 123.544 123.544 119.997 3.547 RESID 99 (R): HA 4.369 4.369 4.529 -0.160 RESID 99 (R): C 176.230 176.230 176.417 -0.187 RESID 99 (R): CA 55.994 55.994 55.550 0.444 RESID 99 (R): CB 31.164 31.164 31.139 0.025 RESID 99 (R): H 8.468 8.468 8.460 0.008 RESID 100 (S): N 117.781 117.781 116.867 0.914 RESID 100 (S): HA 4.452 4.452 4.451 0.001 RESID 100 (S): C 174.555 174.555 175.958 -1.403 RESID 100 (S): CA 58.036 58.036 57.381 0.655 RESID 100 (S): CB 64.139 64.139 64.001 0.138 RESID 100 (S): H 8.507 8.507 8.631 -0.124 RESID 101 (A): N 126.090 126.090 127.813 -1.723 RESID 101 (A): HA 4.270 4.270 4.223 0.047 RESID 101 (A): C 178.046 178.046 177.078 0.968 RESID 101 (A): CA 53.270 53.270 53.700 -0.430 RESID 101 (A): CB 19.032 19.032 18.553 0.479 RESID 101 (A): H 8.529 8.529 8.791 -0.262 RESID 102 (A): N 121.750 121.750 118.131 3.619 RESID 102 (A): HA 4.227 4.227 4.431 -0.204 RESID 102 (A): C 178.253 178.253 177.520 0.733 RESID 102 (A): CA 52.995 52.995 52.384 0.611 RESID 102 (A): CB 19.078 19.078 19.873 -0.795 RESID 102 (A): H 8.219 8.219 7.471 0.748 RESID 103 (E): N 118.819 118.819 117.998 0.821 RESID 103 (E): HA 4.202 4.202 4.539 -0.337 RESID 103 (E): C 176.515 176.515 176.233 0.282 RESID 103 (E): CA 56.669 56.669 55.701 0.968 RESID 103 (E): CB 30.162 30.162 30.985 -0.823 RESID 103 (E): H 8.100 8.100 7.981 0.119 RESID 104 (M): N 120.178 120.178 117.139 3.039 RESID 104 (M): HA 4.332 4.332 4.556 -0.224 RESID 104 (M): C 175.861 175.861 175.758 0.103 RESID 104 (M): CA 55.869 55.869 54.341 1.528 RESID 104 (M): CB 32.993 32.993 33.952 -0.959 RESID 104 (M): H 8.086 8.086 7.546 0.540 RESID 105 (Y): N 120.369 120.369 118.928 1.441 RESID 105 (Y): HA 4.652 4.652 4.356 0.296 RESID 105 (Y): C 175.318 175.318 177.450 -2.132 RESID 105 (Y): CA 57.585 57.585 58.025 -0.440 RESID 105 (Y): CB 38.891 38.891 37.770 1.121 RESID 105 (Y): H 8.137 8.137 8.138 -0.001 N HA C CA CB H RESID 4 (N): 1.334 0.079 2.391 0.493 -0.384 0.209 RESID 5 (V): 3.039 -0.522 2.698 5.077 -3.533 0.878 RESID 6 (T): -0.038 0.055 1.323 -0.874 0.712 1.089 RESID 7 (N): 3.565 0.049 1.010 -0.703 0.191 0.073 RESID 8 (K): -0.319 0.015 2.583 1.759 -0.579 0.445 RESID 9 (T): 0.306 0.027 0.638 0.241 -0.547 0.466 RESID 10 (D): -3.148 0.060 -2.767 -0.822 -2.014 -0.080 RESID 11 (P): ----- -0.249 1.965 1.504 0.138 ----- RESID 12 (R): 2.789 -0.728 4.214 3.205 -0.848 -0.105 RESID 13 (S): 4.126 -0.733 -0.065 2.210 -2.417 0.492 RESID 14 (M): 2.664 -0.252 3.304 0.986 -1.797 0.333 RESID 15 (N): 5.523 -0.213 -3.558 1.026 -0.441 -0.153 RESID 16 (S): -7.594 -0.219 -1.736 -1.474 -0.304 -0.590 RESID 17 (R): 1.618 0.365 -0.372 -0.594 -1.058 -0.254 RESID 18 (V): -0.091 0.042 0.549 -0.181 0.646 0.307 RESID 19 (F): -2.847 0.073 -1.695 1.364 -1.142 -0.086 RESID 20 (I): 0.636 -0.205 -1.318 -0.578 0.779 0.220 RESID 21 (G): 2.367 ----- -0.818 0.437 ----- 0.493 RESID 22 (N): 0.688 0.039 -0.649 -0.488 0.683 -1.309 RESID 23 (L): -0.469 -0.426 -0.415 -2.374 1.127 -0.763 RESID 24 (N): 1.333 0.300 0.066 -1.200 -1.303 0.171 RESID 25 (T): 5.293 0.322 -0.283 -0.733 -1.173 0.397 RESID 26 (L): 1.874 -0.095 1.000 0.434 -0.860 -0.391 RESID 27 (V): 1.433 -0.120 -1.067 0.575 0.801 -0.940 RESID 28 (V): 1.277 -0.072 -0.746 0.427 -1.017 0.733 RESID 29 (K): 0.835 0.150 1.439 -0.407 0.167 0.941 RESID 30 (K): 1.231 -0.276 -0.467 1.817 0.480 0.277 RESID 31 (S): -1.671 -0.177 2.644 1.452 -1.407 0.344 RESID 32 (D): -0.049 -0.173 -0.129 0.420 0.471 -0.608 RESID 33 (V): -0.556 -0.359 1.642 0.993 -0.577 0.249 RESID 34 (E): 2.499 -0.385 2.413 2.878 0.086 0.846 RESID 35 (A): 1.384 -0.388 2.236 2.759 -2.228 0.230 RESID 36 (I): -0.506 -0.486 2.483 2.177 0.412 0.190 RESID 37 (F): -3.387 -0.485 2.234 4.235 -3.491 0.804 RESID 38 (S): 6.374 0.108 -0.066 1.868 -0.153 0.198 RESID 39 (K): 1.648 -0.164 0.686 0.542 -0.273 -1.042 RESID 40 (Y): -4.149 -0.341 0.585 1.359 -2.385 -0.645 RESID 41 (G): 1.088 ----- -1.464 -0.883 ----- -0.019 RESID 42 (K): -3.443 -0.393 0.273 2.555 0.281 -0.241 RESID 43 (I): -0.103 -0.334 0.923 -0.575 0.325 0.167 RESID 44 (V): 1.900 -0.201 1.539 1.128 -0.626 -0.307 RESID 45 (G): 1.451 ----- -0.453 -0.574 ----- -0.119 RESID 46 (C): 3.498 -0.335 -0.183 0.314 -3.146 0.264 RESID 47 (S): 4.141 0.134 -0.291 -1.223 0.020 -0.408 RESID 48 (V): -2.213 -0.051 0.543 1.760 -1.498 0.431 RESID 49 (H): 5.356 -0.330 0.294 0.561 -0.633 -0.004 RESID 50 (K): 1.548 0.430 -2.507 -0.808 -2.422 -0.541 RESID 51 (G): 0.853 ----- 0.681 -1.362 ----- 0.493 RESID 52 (F): -4.564 -0.259 -1.346 0.765 -0.709 -0.369 RESID 53 (A): -0.158 0.067 -1.485 -0.591 2.407 0.751 RESID 54 (F): -4.230 -0.012 1.686 -0.262 -0.220 -0.158 RESID 55 (V): -2.522 -0.229 -0.961 0.804 -0.831 -0.422 RESID 56 (Q): 3.330 -0.204 -0.501 0.320 1.400 0.350 RESID 57 (Y): 2.259 0.051 -1.416 1.212 0.042 0.090 RESID 58 (V): -1.066 0.231 1.084 -0.461 0.838 0.766 RESID 59 (N): -0.452 0.359 -0.778 -0.026 2.022 -0.294 RESID 60 (E): 2.982 0.074 0.044 -0.934 0.387 -0.186 RESID 61 (R): -1.469 -0.026 0.718 0.825 0.061 0.710 RESID 62 (N): 0.227 0.005 -1.935 0.168 0.706 -1.170 RESID 63 (A): -3.677 -0.702 -0.666 -0.168 -0.224 -0.631 RESID 64 (R): -2.422 -0.223 1.235 2.552 -0.177 0.317 RESID 65 (A): 2.041 0.088 1.176 0.233 -0.293 0.306 RESID 66 (A): 5.130 -1.649 -0.001 0.125 -0.031 0.101 RESID 67 (V): -0.660 -0.524 1.088 0.883 0.701 -0.887 RESID 68 (A): -1.556 -0.317 2.740 1.624 -1.234 0.061 RESID 69 (G): -2.261 ----- 0.325 0.722 ----- 0.651 RESID 70 (E): -3.429 0.156 1.329 -0.625 -0.387 -0.309 RESID 71 (D): -2.395 -0.056 0.860 1.341 0.329 0.448 RESID 72 (G): -0.039 ----- 0.181 0.506 ----- -0.146 RESID 73 (R): 3.579 -0.366 0.156 1.781 -0.648 0.277 RESID 74 (M): 3.114 -0.253 0.640 -0.169 -1.669 0.262 RESID 75 (I): 2.059 -0.104 -0.173 -0.999 -0.817 -0.364 RESID 76 (A): 2.373 0.004 -0.150 -0.732 -0.308 0.586 RESID 77 (G): -0.120 ----- 0.106 0.835 ----- 0.164 RESID 78 (Q): 0.122 -0.013 -0.270 0.025 -0.595 -0.244 RESID 79 (V): 1.311 -0.927 0.680 1.207 -0.895 0.118 RESID 80 (L): 5.246 -0.736 1.136 3.869 -0.040 0.842 RESID 81 (D): 1.741 0.241 -0.820 -0.782 1.014 -0.626 RESID 82 (I): -3.024 0.473 -0.808 -1.146 1.622 0.742 RESID 83 (N): -6.601 -0.163 0.861 0.820 0.819 -0.027 RESID 84 (L): 2.063 0.263 2.449 -0.346 -2.287 0.625 RESID 85 (A): 0.525 -0.368 1.083 2.075 -1.155 0.920 RESID 86 (A): -2.400 -0.014 -0.610 -0.223 0.036 0.488 RESID 87 (E): -0.329 0.133 -2.255 -0.035 0.172 0.098 RESID 88 (P): ----- -0.110 0.811 -0.194 1.143 ----- RESID 89 (K): -0.909 0.007 1.061 -0.258 0.957 -0.234 RESID 90 (V): -0.051 -0.288 -0.362 2.152 -1.257 0.759 RESID 91 (N): -4.119 0.042 0.081 -0.808 -0.359 -0.234 RESID 92 (R): 2.199 0.200 -0.190 -0.015 2.126 -0.212 RESID 93 (G): 2.797 ----- 0.029 0.522 ----- -0.044 RESID 94 (K): 3.723 0.200 1.481 -1.204 1.649 0.066 RESID 95 (A): 5.250 -0.346 2.111 0.973 -0.998 0.968 RESID 96 (G): 2.125 ----- -0.992 0.384 ----- -0.073 RESID 97 (V): 0.811 -0.118 0.136 -0.283 0.974 -0.098 RESID 98 (K): 5.182 -0.189 -0.228 0.465 0.194 0.608 RESID 99 (R): 3.547 -0.160 -0.187 0.444 0.025 0.008 RESID 100 (S): 0.914 0.001 -1.403 0.655 0.138 -0.124 RESID 101 (A): -1.723 0.047 0.968 -0.430 0.479 -0.262 RESID 102 (A): 3.619 -0.204 0.733 0.611 -0.795 0.748 RESID 103 (E): 0.821 -0.337 0.282 0.968 -0.823 0.119 RESID 104 (M): 3.039 -0.224 0.103 1.528 -0.959 0.540 RESID 105 (Y): 1.441 0.296 -2.132 -0.440 1.121 -0.001 DATA CS_STAT_INFO N RMS: 2.831 ppm Count: 100 Average Difference: -0.665 +/- 2.765 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 112 Average Difference: 0.077 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.406 ppm Count: 103 Average Difference: -0.266 +/- 1.387 ppm DATA CS_STAT_INFO CA RMS: 1.372 ppm Count: 103 Average Difference: -0.509 +/- 1.280 ppm DATA CS_STAT_INFO CB RMS: 1.191 ppm Count: 94 Average Difference: 0.292 +/- 1.161 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 100 Average Difference: -0.095 +/- 0.503 ppm