For BMRB entry 18012: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 6 (Q): HA 4.299 4.299 4.413 -0.114 RESID 6 (Q): CA 55.174 55.174 56.103 -0.929 RESID 6 (Q): CB 29.776 29.776 29.538 0.238 RESID 7 (E): N 124.232 124.232 124.396 -0.164 RESID 7 (E): HA 4.497 4.497 4.789 -0.292 RESID 7 (E): C 174.079 174.079 174.720 -0.641 RESID 7 (E): CA 53.950 53.950 52.889 1.061 RESID 7 (E): CB 29.912 29.912 31.511 -1.599 RESID 7 (E): H 8.346 8.346 8.740 -0.394 RESID 8 (P): HA 4.360 4.360 4.521 -0.161 RESID 8 (P): CA 62.398 62.398 62.456 -0.058 RESID 8 (P): CB 31.400 31.400 32.558 -1.158 RESID 9 (K): N 122.291 122.291 121.107 1.184 RESID 9 (K): HA 4.886 4.886 4.666 0.220 RESID 9 (K): C 174.180 174.180 175.543 -1.363 RESID 9 (K): CA 53.070 53.070 52.598 0.472 RESID 9 (K): CB 32.224 32.224 32.466 -0.242 RESID 9 (K): H 9.360 9.360 8.314 1.046 RESID 10 (P): HA 3.910 3.910 4.631 -0.721 RESID 10 (P): CA 64.534 64.534 63.425 1.109 RESID 10 (P): CB 31.263 31.263 32.050 -0.787 RESID 11 (G): N 112.911 112.911 114.402 -1.491 RESID 11 (G): C 172.156 172.156 174.767 -2.611 RESID 11 (G): CA 44.963 44.963 45.478 -0.515 RESID 11 (G): H 9.370 9.370 9.160 0.210 RESID 12 (D): N 120.534 120.534 121.717 -1.183 RESID 12 (D): HA 4.870 4.870 5.029 -0.159 RESID 12 (D): C 175.879 175.879 175.061 0.818 RESID 12 (D): CA 55.120 55.120 54.662 0.458 RESID 12 (D): CB 42.845 42.845 43.412 -0.567 RESID 12 (D): H 8.280 8.280 8.114 0.166 RESID 13 (L): N 119.585 119.585 115.833 3.752 RESID 13 (L): HA 4.968 4.968 5.527 -0.559 RESID 13 (L): C 176.156 176.156 175.780 0.376 RESID 13 (L): CA 53.900 53.900 53.423 0.477 RESID 13 (L): CB 41.246 41.246 44.631 -3.385 RESID 13 (L): H 9.084 9.084 8.341 0.743 RESID 14 (I): N 121.397 121.397 119.589 1.808 RESID 14 (I): HA 4.610 4.610 4.914 -0.304 RESID 14 (I): C 172.370 172.370 175.055 -2.685 RESID 14 (I): CA 57.992 57.992 60.288 -2.296 RESID 14 (I): CB 39.097 39.097 40.724 -1.627 RESID 14 (I): H 9.220 9.220 9.340 -0.120 RESID 15 (E): N 129.258 129.258 127.777 1.481 RESID 15 (E): HA 3.246 3.246 4.541 -1.295 RESID 15 (E): C 173.896 173.896 175.346 -1.450 RESID 15 (E): CA 54.323 54.323 55.719 -1.396 RESID 15 (E): CB 31.698 31.698 31.103 0.595 RESID 15 (E): H 8.630 8.630 9.189 -0.559 RESID 16 (I): N 125.034 125.034 126.275 -1.241 RESID 16 (I): HA 4.120 4.120 4.646 -0.526 RESID 16 (I): C 175.452 175.452 174.952 0.500 RESID 16 (I): CA 60.500 60.500 58.170 2.330 RESID 16 (I): CB 40.200 40.200 38.696 1.504 RESID 16 (I): H 8.568 8.568 9.161 -0.593 RESID 17 (F): N 126.755 126.755 129.748 -2.993 RESID 17 (F): HA 4.510 4.510 4.703 -0.193 RESID 17 (F): C 175.487 175.487 174.981 0.506 RESID 17 (F): CA 58.939 58.939 56.520 2.420 RESID 17 (F): CB 37.610 37.610 38.648 -1.038 RESID 17 (F): H 8.505 8.505 9.115 -0.610 RESID 18 (R): N 124.386 124.386 123.763 0.623 RESID 18 (R): HA 4.630 4.630 4.046 0.584 RESID 18 (R): C 175.244 175.244 175.714 -0.470 RESID 18 (R): CA 54.482 54.482 56.611 -2.129 RESID 18 (R): CB 30.206 30.206 30.397 -0.191 RESID 18 (R): H 7.699 7.699 8.043 -0.344 RESID 19 (L): N 121.271 121.271 115.375 5.896 RESID 19 (L): HA 4.440 4.440 4.380 0.060 RESID 19 (L): C 176.337 176.337 176.941 -0.604 RESID 19 (L): CA 56.400 56.400 53.735 2.665 RESID 19 (L): CB 40.296 40.296 44.632 -4.336 RESID 19 (L): H 8.158 8.158 6.972 1.186 RESID 20 (G): N 115.594 115.594 108.800 6.794 RESID 20 (G): C 173.438 173.438 173.358 0.080 RESID 20 (G): CA 45.870 45.870 46.247 -0.377 RESID 20 (G): H 8.679 8.679 8.833 -0.154 RESID 21 (Y): N 115.815 115.815 118.987 -3.172 RESID 21 (Y): HA 4.760 4.760 4.625 0.135 RESID 21 (Y): C 171.973 171.973 173.259 -1.286 RESID 21 (Y): CA 56.800 56.800 57.102 -0.302 RESID 21 (Y): CB 38.520 38.520 41.073 -2.553 RESID 21 (Y): H 7.430 7.430 7.650 -0.220 RESID 22 (E): N 116.614 116.614 122.457 -5.843 RESID 22 (E): HA 5.170 5.170 4.827 0.343 RESID 22 (E): C 175.269 175.269 175.177 0.092 RESID 22 (E): CA 56.190 56.190 55.218 0.972 RESID 22 (E): CB 32.082 32.082 30.207 1.875 RESID 22 (E): H 8.240 8.240 7.561 0.679 RESID 23 (H): N 122.075 122.075 121.966 0.109 RESID 23 (H): HA 5.580 5.580 4.814 0.766 RESID 23 (H): C 172.584 172.584 174.645 -2.061 RESID 23 (H): CA 54.300 54.300 54.226 0.074 RESID 23 (H): CB 34.388 34.388 33.752 0.636 RESID 23 (H): H 8.945 8.945 8.960 -0.015 RESID 24 (W): N 124.449 124.449 118.413 6.036 RESID 24 (W): HA 5.690 5.690 5.589 0.101 RESID 24 (W): C 174.597 174.597 175.247 -0.650 RESID 24 (W): CA 55.705 55.705 56.170 -0.465 RESID 24 (W): CB 33.377 33.377 33.612 -0.235 RESID 24 (W): H 6.819 6.819 8.875 -2.056 RESID 25 (A): N 121.132 121.132 121.803 -0.671 RESID 25 (A): HA 4.876 4.876 5.816 -0.940 RESID 25 (A): C 173.041 173.041 174.973 -1.932 RESID 25 (A): CA 50.281 50.281 50.696 -0.415 RESID 25 (A): CB 22.953 22.953 23.499 -0.546 RESID 25 (A): H 9.340 9.340 9.579 -0.239 RESID 26 (L): N 122.445 122.445 121.837 0.608 RESID 26 (L): HA 5.260 5.260 5.213 0.047 RESID 26 (L): C 175.848 175.848 175.160 0.688 RESID 26 (L): CA 53.365 53.365 53.147 0.218 RESID 26 (L): CB 45.343 45.343 45.610 -0.267 RESID 26 (L): H 8.850 8.850 9.085 -0.235 RESID 27 (Y): N 127.978 127.978 129.376 -1.398 RESID 27 (Y): HA 4.770 4.770 4.860 -0.090 RESID 27 (Y): C 175.848 175.848 175.938 -0.090 RESID 27 (Y): CA 59.641 59.641 57.402 2.239 RESID 27 (Y): CB 38.670 38.670 37.285 1.385 RESID 27 (Y): H 9.747 9.747 8.665 1.082 RESID 28 (I): N 119.679 119.679 122.628 -2.949 RESID 28 (I): HA 4.557 4.557 4.152 0.405 RESID 28 (I): C 174.750 174.750 175.302 -0.552 RESID 28 (I): CA 60.519 60.519 61.823 -1.304 RESID 28 (I): CB 38.900 38.900 38.367 0.533 RESID 28 (I): H 8.207 8.207 7.745 0.462 RESID 29 (G): CA 44.000 44.000 44.347 -0.347 RESID 29 (G): H 6.600 6.600 7.239 -0.639 RESID 30 (D): HA 4.433 4.433 4.253 0.180 RESID 30 (D): C 124.898 124.898 177.048 -52.150 RESID 30 (D): CA 55.640 55.640 56.166 -0.526 RESID 30 (D): CB 40.253 40.253 39.555 0.698 RESID 31 (G): N 124.953 124.953 110.384 14.569 RESID 31 (G): C 174.597 174.597 173.150 1.447 RESID 31 (G): CA 45.538 45.538 44.966 0.572 RESID 31 (G): H 8.123 8.123 8.270 -0.147 RESID 32 (Y): N 120.143 120.143 120.351 -0.208 RESID 32 (Y): HA 4.930 4.930 5.284 -0.354 RESID 32 (Y): C 174.689 174.689 174.621 0.068 RESID 32 (Y): CA 58.737 58.737 57.462 1.274 RESID 32 (Y): CB 42.026 42.026 41.782 0.244 RESID 32 (Y): H 7.840 7.840 7.559 0.281 RESID 33 (V): N 110.190 110.190 116.473 -6.283 RESID 33 (V): HA 5.460 5.460 5.360 0.100 RESID 33 (V): C 174.689 174.689 174.377 0.312 RESID 33 (V): CA 57.301 57.301 59.597 -2.296 RESID 33 (V): CB 35.157 35.157 35.976 -0.819 RESID 33 (V): H 9.250 9.250 9.433 -0.183 RESID 34 (I): N 119.366 119.366 123.254 -3.888 RESID 34 (I): HA 5.576 5.576 5.284 0.292 RESID 34 (I): C 174.666 174.666 175.542 -0.876 RESID 34 (I): CA 60.173 60.173 59.201 0.972 RESID 34 (I): CB 41.065 41.065 38.483 2.582 RESID 34 (I): H 9.086 9.086 8.975 0.111 RESID 35 (H): N 123.066 123.066 122.982 0.084 RESID 35 (H): HA 5.150 5.150 5.641 -0.491 RESID 35 (H): C 170.661 170.661 172.815 -2.154 RESID 35 (H): CA 54.110 54.110 54.201 -0.091 RESID 35 (H): CB 34.940 34.940 33.470 1.470 RESID 35 (H): H 9.120 9.120 9.404 -0.284 RESID 36 (L): N 123.412 123.412 122.153 1.259 RESID 36 (L): HA 4.130 4.130 4.525 -0.395 RESID 36 (L): C 172.919 172.919 174.568 -1.649 RESID 36 (L): CA 53.844 53.844 53.106 0.738 RESID 36 (L): CB 41.876 41.876 45.095 -3.219 RESID 36 (L): H 8.970 8.970 7.977 0.993 RESID 37 (A): N 129.220 129.220 129.751 -0.531 RESID 37 (A): HA 4.380 4.380 5.073 -0.693 RESID 37 (A): C 174.536 174.536 174.506 0.030 RESID 37 (A): CA 49.536 49.536 48.524 1.012 RESID 37 (A): CB 19.500 19.500 18.524 0.976 RESID 37 (A): H 8.106 8.106 8.984 -0.878 RESID 39 (P): HA 4.390 4.390 4.445 -0.055 RESID 39 (P): CA 63.000 63.000 63.707 -0.707 RESID 39 (P): CB 32.000 32.000 31.822 0.178 RESID 41 (E): HA 4.270 4.270 4.368 -0.098 RESID 41 (E): CA 56.245 56.245 55.656 0.589 RESID 41 (E): CB 30.514 30.514 30.499 0.015 RESID 42 (Y): HA 4.799 4.799 4.439 0.360 RESID 43 (P): HA 4.420 4.420 4.115 0.305 RESID 43 (P): CA 63.480 63.480 62.920 0.560 RESID 43 (P): CB 31.800 31.800 31.959 -0.159 RESID 44 (G): N 109.025 109.025 110.260 -1.235 RESID 44 (G): C 173.926 173.926 174.042 -0.116 RESID 44 (G): CA 45.069 45.069 44.305 0.764 RESID 44 (G): H 8.020 8.020 7.819 0.201 RESID 45 (A): N 123.500 123.500 122.444 1.056 RESID 45 (A): HA 4.327 4.327 4.090 0.237 RESID 45 (A): C 173.962 173.962 178.844 -4.882 RESID 45 (A): CA 52.800 52.800 53.075 -0.275 RESID 45 (A): CB 19.470 19.470 19.070 0.400 RESID 45 (A): H 8.100 8.100 7.825 0.275 RESID 46 (G): N 108.126 108.126 104.744 3.382 RESID 46 (G): C 174.292 174.292 174.946 -0.654 RESID 46 (G): CA 45.293 45.293 45.197 0.096 RESID 46 (G): H 8.420 8.420 8.109 0.311 RESID 47 (S): C 178.417 178.417 175.951 2.466 RESID 47 (S): CA 59.694 59.694 57.041 2.653 RESID 47 (S): CB 75.808 75.808 64.593 11.216 RESID 48 (S): N 117.944 117.944 121.150 -3.206 RESID 48 (S): HA 4.267 4.267 4.322 -0.055 RESID 48 (S): C 178.417 178.417 175.204 3.213 RESID 48 (S): CA 53.259 53.259 60.739 -7.480 RESID 48 (S): CB 68.612 68.612 63.036 5.576 RESID 48 (S): H 8.074 8.074 8.962 -0.888 RESID 49 (S): HA 4.456 4.456 4.621 -0.165 RESID 49 (S): C 174.628 174.628 173.966 0.662 RESID 49 (S): CA 58.530 58.530 58.145 0.385 RESID 49 (S): CB 63.582 63.582 63.915 -0.333 RESID 50 (V): N 120.507 120.507 118.757 1.750 RESID 50 (V): HA 4.059 4.059 4.260 -0.201 RESID 50 (V): C 175.818 175.818 173.712 2.106 RESID 50 (V): CA 62.700 62.700 62.797 -0.097 RESID 50 (V): CB 32.416 32.416 33.872 -1.456 RESID 50 (V): H 7.924 7.924 7.626 0.298 RESID 51 (F): HA 4.630 4.630 4.775 -0.145 RESID 51 (F): CA 57.939 57.939 60.171 -2.232 RESID 51 (F): CB 39.470 39.470 40.933 -1.463 RESID 52 (S): N 116.798 116.798 114.852 1.946 RESID 52 (S): HA 4.436 4.436 4.420 0.016 RESID 52 (S): C 174.445 174.445 174.457 -0.012 RESID 52 (S): CA 58.311 58.311 59.662 -1.351 RESID 52 (S): CB 63.889 63.889 63.300 0.589 RESID 52 (S): H 8.029 8.029 8.267 -0.238 RESID 53 (V): N 120.917 120.917 120.922 -0.005 RESID 53 (V): HA 4.093 4.093 3.966 0.127 RESID 53 (V): C 176.184 176.184 175.792 0.392 RESID 53 (V): CA 62.725 62.725 63.077 -0.352 RESID 53 (V): CB 32.416 32.416 32.254 0.162 RESID 53 (V): H 8.013 8.013 7.715 0.298 RESID 54 (L): N 123.756 123.756 122.192 1.564 RESID 54 (L): HA 4.380 4.380 4.808 -0.428 RESID 54 (L): C 177.313 177.313 176.002 1.311 RESID 54 (L): CA 55.287 55.287 54.482 0.805 RESID 54 (L): CB 42.172 42.172 41.814 0.358 RESID 54 (L): H 8.118 8.118 8.136 -0.018 RESID 55 (S): N 115.595 115.595 118.357 -2.762 RESID 55 (S): HA 4.467 4.467 4.331 0.136 RESID 55 (S): CA 58.365 58.365 59.671 -1.306 RESID 55 (S): CB 63.793 63.793 63.388 0.405 RESID 55 (S): H 8.113 8.113 8.114 -0.001 RESID 56 (N): HA 4.900 4.900 4.947 -0.047 RESID 56 (N): C 174.781 174.781 172.877 1.904 RESID 56 (N): CA 52.900 52.900 52.123 0.777 RESID 56 (N): CB 39.200 39.200 41.772 -2.572 RESID 57 (S): N 115.099 115.099 114.856 0.243 RESID 57 (S): HA 4.710 4.710 4.630 0.080 RESID 57 (S): C 172.919 172.919 173.191 -0.272 RESID 57 (S): CA 58.311 58.311 57.241 1.070 RESID 57 (S): CB 64.754 64.754 65.879 -1.125 RESID 57 (S): H 8.090 8.090 8.280 -0.190 RESID 58 (A): N 125.210 125.210 125.292 -0.082 RESID 58 (A): HA 4.513 4.513 4.743 -0.230 RESID 58 (A): C 174.658 174.658 176.058 -1.400 RESID 58 (A): CA 51.079 51.079 50.781 0.298 RESID 58 (A): CB 22.377 22.377 20.916 1.461 RESID 58 (A): H 8.550 8.550 8.671 -0.121 RESID 59 (E): N 120.283 120.283 121.782 -1.499 RESID 59 (E): HA 5.033 5.033 5.137 -0.104 RESID 59 (E): C 176.123 176.123 174.965 1.158 RESID 59 (E): CA 53.884 53.884 54.877 -0.993 RESID 59 (E): CB 34.292 34.292 34.395 -0.103 RESID 59 (E): H 8.145 8.145 8.757 -0.612 RESID 60 (V): N 125.217 125.217 125.782 -0.565 RESID 60 (V): HA 4.330 4.330 4.298 0.032 RESID 60 (V): C 176.733 176.733 175.408 1.325 RESID 60 (V): CA 62.678 62.678 61.918 0.760 RESID 60 (V): CB 30.670 30.670 31.647 -0.977 RESID 60 (V): H 8.509 8.509 8.945 -0.436 RESID 61 (K): N 129.209 129.209 127.770 1.439 RESID 61 (K): HA 4.900 4.900 4.729 0.171 RESID 61 (K): C 174.109 174.109 174.136 -0.027 RESID 61 (K): CA 55.392 55.392 54.273 1.119 RESID 61 (K): CB 37.944 37.944 36.287 1.657 RESID 61 (K): H 9.070 9.070 8.871 0.199 RESID 62 (R): N 123.674 123.674 123.560 0.114 RESID 62 (R): HA 5.690 5.690 5.218 0.472 RESID 62 (R): C 175.757 175.757 175.727 0.030 RESID 62 (R): CA 54.323 54.323 55.493 -1.171 RESID 62 (R): CB 32.082 32.082 32.224 -0.142 RESID 62 (R): H 8.811 8.811 8.594 0.217 RESID 63 (E): N 124.876 124.876 125.895 -1.019 RESID 63 (E): HA 4.990 4.990 4.680 0.310 RESID 63 (E): C 174.536 174.536 174.206 0.330 RESID 63 (E): CA 54.754 54.754 55.105 -0.351 RESID 63 (E): CB 36.983 36.983 33.361 3.622 RESID 63 (E): H 8.985 8.985 9.225 -0.240 RESID 64 (R): N 121.803 121.803 121.479 0.324 RESID 64 (R): HA 3.937 3.937 4.452 -0.515 RESID 64 (R): C 177.801 177.801 177.421 0.380 RESID 64 (R): CA 56.822 56.822 56.249 0.573 RESID 64 (R): CB 29.488 29.488 30.494 -1.006 RESID 64 (R): H 9.280 9.280 8.739 0.541 RESID 65 (L): N 124.627 124.627 126.131 -1.504 RESID 65 (L): HA 3.560 3.560 3.825 -0.265 RESID 65 (L): C 177.649 177.649 177.448 0.201 RESID 65 (L): CA 58.950 58.950 58.722 0.228 RESID 65 (L): CB 41.595 41.595 42.189 -0.594 RESID 65 (L): H 8.840 8.840 8.622 0.218 RESID 66 (E): N 115.380 115.380 116.037 -0.657 RESID 66 (E): HA 3.840 3.840 3.790 0.050 RESID 66 (E): C 178.534 178.534 178.497 0.037 RESID 66 (E): CA 59.481 59.481 59.003 0.478 RESID 66 (E): CB 29.103 29.103 28.655 0.448 RESID 66 (E): H 9.411 9.411 8.528 0.883 RESID 67 (D): N 118.581 118.581 121.031 -2.450 RESID 67 (D): HA 4.460 4.460 4.437 0.023 RESID 67 (D): CA 56.503 56.503 56.574 -0.071 RESID 67 (D): CB 40.592 40.592 41.427 -0.835 RESID 67 (D): H 6.829 6.829 7.484 -0.655 RESID 68 (V): N 119.976 119.976 120.326 -0.350 RESID 68 (V): HA 3.640 3.640 3.470 0.170 RESID 68 (V): C 177.618 177.618 177.920 -0.302 RESID 68 (V): CA 65.070 65.070 65.713 -0.644 RESID 68 (V): CB 32.082 32.082 31.725 0.357 RESID 68 (V): H 7.410 7.410 8.141 -0.731 RESID 69 (V): N 116.944 116.944 116.434 0.510 RESID 69 (V): HA 3.520 3.520 3.936 -0.416 RESID 69 (V): C 178.412 178.412 175.949 2.463 RESID 69 (V): CA 65.337 65.337 62.751 2.586 RESID 69 (V): CB 32.036 32.036 31.397 0.639 RESID 69 (V): H 8.270 8.270 8.269 0.001 RESID 70 (G): N 107.728 107.728 107.886 -0.158 RESID 70 (G): C 175.604 175.604 175.290 0.314 RESID 70 (G): CA 47.409 47.409 46.249 1.160 RESID 70 (G): H 7.410 7.410 7.421 -0.011 RESID 71 (G): N 110.879 110.879 112.729 -1.850 RESID 71 (G): C 174.597 174.597 174.277 0.320 RESID 71 (G): CA 45.176 45.176 45.767 -0.591 RESID 71 (G): H 8.850 8.850 8.766 0.084 RESID 72 (C): N 118.581 118.581 117.844 0.737 RESID 72 (C): HA 4.510 4.510 4.975 -0.465 RESID 72 (C): C 174.262 174.262 174.107 0.155 RESID 72 (C): CA 60.013 60.013 58.477 1.536 RESID 72 (C): CB 29.295 29.295 31.648 -2.353 RESID 72 (C): H 7.643 7.643 7.638 0.005 RESID 73 (C): N 120.200 120.200 120.986 -0.786 RESID 73 (C): HA 4.534 4.534 4.906 -0.372 RESID 73 (C): C 173.377 173.377 173.186 0.191 RESID 73 (C): CA 59.588 59.588 58.348 1.240 RESID 73 (C): CB 28.046 28.046 30.071 -2.025 RESID 73 (C): H 9.000 9.000 8.797 0.203 RESID 74 (Y): N 119.073 119.073 117.560 1.513 RESID 74 (Y): HA 5.590 5.590 5.696 -0.106 RESID 74 (Y): C 173.177 173.177 173.884 -0.707 RESID 74 (Y): CA 55.286 55.286 56.312 -1.026 RESID 74 (Y): CB 41.876 41.876 41.068 0.808 RESID 74 (Y): H 8.145 8.145 8.263 -0.118 RESID 75 (R): N 115.555 115.555 119.806 -4.251 RESID 75 (R): HA 4.630 4.630 4.806 -0.176 RESID 75 (R): C 174.323 174.323 174.389 -0.066 RESID 75 (R): CA 53.850 53.850 54.663 -0.813 RESID 75 (R): CB 33.100 33.100 34.045 -0.945 RESID 75 (R): H 9.010 9.010 8.782 0.228 RESID 76 (V): N 123.081 123.081 126.979 -3.898 RESID 76 (V): HA 4.559 4.559 4.290 0.269 RESID 76 (V): C 176.794 176.794 175.829 0.965 RESID 76 (V): CA 62.885 62.885 63.804 -0.920 RESID 76 (V): CB 32.178 32.178 32.222 -0.044 RESID 76 (V): H 8.516 8.516 8.835 -0.319 RESID 77 (N): N 125.850 125.850 127.744 -1.894 RESID 77 (N): HA 4.870 4.870 5.183 -0.313 RESID 77 (N): C 173.420 173.420 174.124 -0.704 RESID 77 (N): CA 52.036 52.036 52.854 -0.818 RESID 77 (N): CB 38.520 38.520 39.447 -0.927 RESID 77 (N): H 8.830 8.830 8.807 0.023 RESID 78 (N): N 124.122 124.122 121.971 2.151 RESID 78 (N): HA 5.340 5.340 4.620 0.720 RESID 78 (N): C 178.320 178.320 175.618 2.702 RESID 78 (N): CA 51.974 51.974 50.564 1.410 RESID 78 (N): CB 37.070 37.070 37.078 -0.008 RESID 78 (N): H 8.674 8.674 7.975 0.699 RESID 79 (S): N 117.790 117.790 118.679 -0.889 RESID 79 (S): HA 4.130 4.130 4.000 0.130 RESID 79 (S): CA 62.100 62.100 61.565 0.535 RESID 79 (S): CB 63.000 63.000 62.868 0.132 RESID 79 (S): H 8.120 8.120 8.238 -0.118 RESID 80 (L): N 121.409 121.409 121.354 0.055 RESID 80 (L): HA 4.470 4.470 3.827 0.643 RESID 80 (L): C 177.679 177.679 178.254 -0.575 RESID 80 (L): CA 55.759 55.759 56.931 -1.172 RESID 80 (L): CB 41.500 41.500 41.014 0.486 RESID 80 (L): H 7.995 7.995 8.081 -0.086 RESID 81 (D): N 121.703 121.703 119.499 2.204 RESID 81 (D): HA 5.126 5.126 4.316 0.810 RESID 81 (D): C 176.794 176.794 177.412 -0.618 RESID 81 (D): CA 56.400 56.400 56.568 -0.168 RESID 81 (D): CB 40.250 40.250 40.953 -0.703 RESID 81 (D): H 8.343 8.343 7.630 0.713 RESID 82 (H): HA 4.460 4.460 4.435 0.025 RESID 82 (H): C 175.269 175.269 177.164 -1.895 RESID 82 (H): CA 57.900 57.900 57.463 0.437 RESID 82 (H): CB 29.766 29.766 29.783 -0.017 RESID 83 (E): N 118.678 118.678 117.616 1.062 RESID 83 (E): HA 4.160 4.160 4.267 -0.107 RESID 83 (E): C 174.903 174.903 177.169 -2.266 RESID 83 (E): CA 56.800 56.800 58.371 -1.571 RESID 83 (E): CB 32.563 32.563 30.589 1.974 RESID 83 (E): H 7.480 7.480 8.254 -0.774 RESID 84 (Y): N 119.069 119.069 112.508 6.561 RESID 84 (Y): HA 4.730 4.730 4.741 -0.011 RESID 84 (Y): C 173.346 173.346 174.869 -1.523 RESID 84 (Y): CA 55.095 55.095 58.222 -3.127 RESID 84 (Y): CB 41.449 41.449 39.272 2.177 RESID 84 (Y): H 8.207 8.207 7.681 0.526 RESID 85 (Q): N 119.850 119.850 122.860 -3.010 RESID 85 (Q): HA 4.792 4.792 4.676 0.116 RESID 85 (Q): C 175.238 175.238 175.366 -0.128 RESID 85 (Q): CA 53.100 53.100 54.151 -1.051 RESID 85 (Q): CB 29.488 29.488 28.765 0.724 RESID 85 (Q): H 8.388 8.388 7.054 1.334 RESID 86 (P): HA 4.440 4.440 4.311 0.129 RESID 86 (P): C 176.916 176.916 176.827 0.089 RESID 86 (P): CA 62.600 62.600 63.429 -0.830 RESID 86 (P): CB 31.648 31.648 32.181 -0.533 RESID 87 (R): N 120.985 120.985 118.623 2.362 RESID 87 (R): HA 4.410 4.410 4.126 0.284 RESID 87 (R): CA 55.600 55.600 55.866 -0.266 RESID 87 (R): CB 30.670 30.670 30.199 0.471 RESID 87 (R): H 8.271 8.271 8.052 0.219 RESID 88 (P): HA 4.470 4.470 4.630 -0.160 RESID 88 (P): CA 63.200 63.200 62.372 0.828 RESID 88 (P): CB 32.270 32.270 31.581 0.689 RESID 89 (V): N 125.533 125.533 125.447 0.086 RESID 89 (V): HA 3.490 3.490 3.586 -0.096 RESID 89 (V): C 176.733 176.733 177.590 -0.857 RESID 89 (V): CA 67.473 67.473 66.245 1.228 RESID 89 (V): CB 31.700 31.700 31.510 0.190 RESID 89 (V): H 8.708 8.708 7.803 0.905 RESID 90 (E): N 117.208 117.208 118.408 -1.200 RESID 90 (E): HA 4.010 4.010 4.086 -0.076 RESID 90 (E): C 179.510 179.510 179.041 0.469 RESID 90 (E): CA 59.800 59.800 59.626 0.174 RESID 90 (E): CB 28.719 28.719 29.173 -0.454 RESID 90 (E): H 9.360 9.360 8.522 0.838 RESID 91 (V): N 119.850 119.850 120.368 -0.518 RESID 91 (V): HA 3.840 3.840 3.824 0.016 RESID 91 (V): C 178.381 178.381 178.018 0.363 RESID 91 (V): CA 64.906 64.906 65.744 -0.838 RESID 91 (V): CB 31.890 31.890 30.957 0.933 RESID 91 (V): H 7.137 7.137 7.757 -0.620 RESID 92 (I): N 122.443 122.443 122.315 0.128 RESID 92 (I): HA 3.300 3.300 3.911 -0.611 RESID 92 (I): C 177.766 177.766 178.916 -1.150 RESID 92 (I): CA 66.448 66.448 62.682 3.766 RESID 92 (I): CB 38.663 38.663 36.548 2.115 RESID 92 (I): H 8.010 8.010 7.814 0.196 RESID 93 (I): N 115.255 115.255 120.594 -5.339 RESID 93 (I): HA 3.514 3.514 3.548 -0.034 RESID 93 (I): C 177.984 177.984 178.208 -0.224 RESID 93 (I): CA 64.959 64.959 66.011 -1.052 RESID 93 (I): CB 36.933 36.933 37.379 -0.446 RESID 93 (I): H 8.310 8.310 8.170 0.140 RESID 94 (S): N 115.268 115.268 116.126 -0.858 RESID 94 (S): HA 4.120 4.120 4.165 -0.045 RESID 94 (S): C 176.886 176.886 176.616 0.270 RESID 94 (S): CA 62.300 62.300 62.329 -0.029 RESID 94 (S): H 7.929 7.929 8.373 -0.444 RESID 95 (S): N 117.795 117.795 119.115 -1.320 RESID 95 (S): HA 4.218 4.218 4.163 0.055 RESID 95 (S): C 176.886 176.886 176.195 0.691 RESID 95 (S): CA 62.100 62.100 62.203 -0.103 RESID 95 (S): CB 63.000 63.000 63.014 -0.014 RESID 95 (S): H 8.160 8.160 7.958 0.202 RESID 96 (A): HA 3.900 3.900 4.053 -0.153 RESID 96 (A): C 179.510 179.510 179.296 0.214 RESID 96 (A): CA 55.120 55.120 55.252 -0.132 RESID 96 (A): CB 19.686 19.686 18.372 1.314 RESID 96 (A): H 8.106 8.106 8.434 -0.328 RESID 97 (K): N 115.846 115.846 117.649 -1.803 RESID 97 (K): HA 3.800 3.800 4.071 -0.271 RESID 97 (K): C 179.711 179.711 178.493 1.218 RESID 97 (K): CA 60.226 60.226 58.712 1.514 RESID 97 (K): CB 32.563 32.563 32.303 0.260 RESID 97 (K): H 8.240 8.240 7.940 0.300 RESID 98 (E): N 117.018 117.018 118.384 -1.366 RESID 98 (E): HA 4.140 4.140 4.193 -0.053 RESID 98 (E): C 177.313 177.313 177.911 -0.598 RESID 98 (E): CA 58.099 58.099 58.102 -0.003 RESID 98 (E): CB 29.918 29.918 30.087 -0.169 RESID 98 (E): H 7.500 7.500 7.751 -0.251 RESID 99 (M): N 114.669 114.669 117.922 -3.253 RESID 99 (M): HA 4.520 4.520 4.376 0.144 RESID 99 (M): C 175.909 175.909 176.435 -0.526 RESID 99 (M): CA 55.049 55.049 55.590 -0.541 RESID 99 (M): CB 33.716 33.716 32.758 0.958 RESID 99 (M): H 7.380 7.380 8.291 -0.911 RESID 100 (V): N 119.167 119.167 119.406 -0.239 RESID 100 (V): HA 3.250 3.250 3.590 -0.340 RESID 100 (V): C 177.038 177.038 176.279 0.759 RESID 100 (V): CA 65.916 65.916 64.881 1.035 RESID 100 (V): CB 31.410 31.410 31.902 -0.492 RESID 100 (V): H 7.060 7.060 7.955 -0.895 RESID 101 (G): N 116.705 116.705 115.843 0.862 RESID 101 (G): C 174.750 174.750 174.335 0.415 RESID 101 (G): CA 44.431 44.431 45.036 -0.605 RESID 101 (G): H 8.971 8.971 8.542 0.429 RESID 102 (Q): N 120.004 120.004 120.612 -0.608 RESID 102 (Q): HA 4.208 4.208 4.348 -0.140 RESID 102 (Q): C 174.994 174.994 175.142 -0.148 RESID 102 (Q): CA 56.663 56.663 56.483 0.180 RESID 102 (Q): CB 29.000 29.000 29.912 -0.912 RESID 102 (Q): H 8.120 8.120 7.940 0.180 RESID 103 (K): N 120.534 120.534 122.924 -2.390 RESID 103 (K): HA 5.220 5.220 5.083 0.137 RESID 103 (K): C 176.733 176.733 175.882 0.851 RESID 103 (K): CA 54.642 54.642 54.875 -0.233 RESID 103 (K): CB 34.196 34.196 35.548 -1.352 RESID 103 (K): H 8.343 8.343 8.505 -0.162 RESID 104 (M): N 119.872 119.872 120.512 -0.640 RESID 104 (M): HA 4.710 4.710 4.832 -0.122 RESID 104 (M): C 174.231 174.231 174.567 -0.336 RESID 104 (M): CA 54.276 54.276 54.687 -0.411 RESID 104 (M): CB 36.695 36.695 36.666 0.029 RESID 104 (M): H 8.544 8.544 8.281 0.263 RESID 105 (K): N 121.148 121.148 120.470 0.678 RESID 105 (K): HA 4.370 4.370 4.363 0.007 RESID 105 (K): C 175.517 175.517 176.759 -1.242 RESID 105 (K): CA 57.000 57.000 57.172 -0.172 RESID 105 (K): CB 32.851 32.851 32.807 0.044 RESID 105 (K): H 8.330 8.330 8.596 -0.266 RESID 106 (Y): CA 59.647 59.647 58.557 1.090 RESID 106 (Y): CB 38.086 38.086 38.522 -0.436 RESID 107 (S): N 114.669 114.669 114.521 0.148 RESID 107 (S): HA 4.507 4.507 4.506 0.001 RESID 107 (S): C 178.002 178.002 174.324 3.678 RESID 107 (S): CA 55.552 55.552 57.233 -1.681 RESID 107 (S): CB 74.790 74.790 64.864 9.926 RESID 107 (S): H 8.290 8.290 7.771 0.518 RESID 108 (I): HA 4.221 4.221 4.340 -0.119 RESID 108 (I): CA 60.800 60.800 60.094 0.706 RESID 108 (I): CB 38.400 38.400 38.229 0.171 RESID 109 (V): HA 4.130 4.130 3.655 0.475 RESID 109 (V): CA 62.670 62.670 66.379 -3.709 RESID 109 (V): CB 32.530 32.530 31.375 1.155 RESID 110 (S): HA 4.360 4.360 4.450 -0.090 RESID 110 (S): C 174.079 174.079 177.115 -3.036 RESID 110 (S): CA 58.670 58.670 61.412 -2.742 RESID 110 (S): CB 63.736 63.736 62.983 0.753 RESID 110 (S): H 8.130 8.130 8.424 -0.294 RESID 111 (R): N 121.671 121.671 121.904 -0.233 RESID 111 (R): HA 4.250 4.250 4.315 -0.065 RESID 111 (R): C 175.391 175.391 178.107 -2.716 RESID 111 (R): CA 56.237 56.237 57.894 -1.657 RESID 111 (R): CB 30.687 30.687 29.863 0.824 RESID 111 (R): H 8.239 8.239 7.806 0.433 RESID 112 (N): N 121.899 121.899 119.894 2.005 RESID 112 (N): HA 4.790 4.790 4.625 0.165 RESID 112 (N): C 175.526 175.526 177.785 -2.259 RESID 112 (N): CA 55.705 55.705 56.924 -1.219 RESID 112 (N): CB 38.328 38.328 38.511 -0.183 RESID 112 (N): H 8.110 8.110 8.665 -0.555 RESID 113 (C): HA 4.488 4.488 4.369 0.119 RESID 113 (C): C 176.337 176.337 176.856 -0.519 RESID 113 (C): CA 61.609 61.609 64.691 -3.082 RESID 113 (C): CB 27.200 27.200 27.845 -0.644 RESID 113 (C): H 7.120 7.120 8.470 -1.350 RESID 114 (E): N 124.923 124.923 119.786 5.137 RESID 114 (E): HA 3.448 3.448 4.053 -0.605 RESID 114 (E): C 177.862 177.862 178.881 -1.019 RESID 114 (E): CA 58.577 58.577 59.751 -1.174 RESID 114 (E): CB 30.110 30.110 29.516 0.594 RESID 114 (E): H 7.780 7.780 8.040 -0.260 RESID 115 (H): N 119.320 119.320 120.137 -0.817 RESID 115 (H): HA 4.370 4.370 4.390 -0.020 RESID 115 (H): C 177.161 177.161 177.162 -0.001 RESID 115 (H): CA 58.600 58.600 59.100 -0.500 RESID 115 (H): CB 30.400 30.400 29.882 0.518 RESID 115 (H): H 8.047 8.047 8.860 -0.813 RESID 116 (F): N 117.150 117.150 121.218 -4.068 RESID 116 (F): HA 4.350 4.350 4.044 0.306 RESID 116 (F): CA 61.077 61.077 61.067 0.010 RESID 116 (F): CB 39.700 39.700 38.985 0.715 RESID 116 (F): H 8.164 8.164 8.127 0.037 RESID 117 (V): N 108.248 108.248 114.740 -6.492 RESID 117 (V): HA 3.850 3.850 3.150 0.700 RESID 117 (V): C 177.984 177.984 177.730 0.254 RESID 117 (V): CA 64.427 64.427 65.491 -1.064 RESID 117 (V): CB 30.398 30.398 30.789 -0.391 RESID 117 (V): H 7.142 7.142 8.036 -0.894 RESID 118 (T): N 117.385 117.385 117.603 -0.218 RESID 118 (T): HA 4.030 4.030 4.046 -0.016 RESID 118 (T): C 178.253 178.253 176.379 1.874 RESID 118 (T): CA 66.714 66.714 66.574 0.140 RESID 118 (T): CB 68.271 68.271 68.595 -0.324 RESID 118 (T): H 8.435 8.435 8.271 0.164 RESID 119 (Q): N 121.710 121.710 120.323 1.387 RESID 119 (Q): HA 3.890 3.890 3.998 -0.108 RESID 119 (Q): CA 58.849 58.849 58.132 0.717 RESID 119 (Q): CB 27.730 27.730 28.375 -0.645 RESID 119 (Q): H 8.063 8.063 7.728 0.335 RESID 120 (L): N 117.995 117.995 118.043 -0.048 RESID 120 (L): HA 3.840 3.840 3.914 -0.074 RESID 120 (L): C 178.351 178.351 177.925 0.426 RESID 120 (L): CA 57.360 57.360 57.492 -0.132 RESID 120 (L): CB 42.076 42.076 41.840 0.236 RESID 120 (L): H 6.858 6.858 7.746 -0.888 RESID 121 (R): N 117.193 117.193 117.462 -0.269 RESID 121 (R): HA 3.920 3.920 3.991 -0.071 RESID 121 (R): C 175.330 175.330 177.424 -2.094 RESID 121 (R): CA 59.200 59.200 58.766 0.434 RESID 121 (R): CB 30.256 30.256 30.469 -0.213 RESID 121 (R): H 7.650 7.650 7.541 0.109 RESID 122 (Y): N 111.968 111.968 115.423 -3.455 RESID 122 (Y): HA 4.640 4.640 4.193 0.447 RESID 122 (Y): C 176.794 176.794 176.255 0.539 RESID 122 (Y): CA 58.577 58.577 59.175 -0.598 RESID 122 (Y): CB 39.674 39.674 36.776 2.898 RESID 122 (Y): H 8.110 8.110 8.180 -0.070 RESID 123 (G): N 109.613 109.613 106.822 2.791 RESID 123 (G): C 172.370 172.370 175.209 -2.839 RESID 123 (G): CA 45.016 45.016 46.288 -1.272 RESID 123 (G): H 7.970 7.970 8.432 -0.462 RESID 124 (K): N 118.288 118.288 119.177 -0.889 RESID 124 (K): HA 4.340 4.340 4.489 -0.149 RESID 124 (K): C 174.514 174.514 176.728 -2.214 RESID 124 (K): CA 55.440 55.440 55.555 -0.115 RESID 124 (K): CB 33.908 33.908 33.159 0.749 RESID 124 (K): H 7.540 7.540 8.275 -0.735 N HA C CA CB H RESID 7 (E): -0.164 -0.292 -0.641 1.061 -1.599 -0.394 RESID 8 (P): ----- -0.161 ----- -0.058 -1.158 ----- RESID 9 (K): 1.184 0.220 -1.363 0.472 -0.242 1.046 RESID 10 (P): ----- -0.721 ----- 1.109 -0.787 ----- RESID 11 (G): -1.491 ----- -2.611 -0.515 ----- 0.210 RESID 12 (D): -1.183 -0.159 0.818 0.458 -0.567 0.166 RESID 13 (L): 3.752 -0.559 0.376 0.477 -3.385 0.743 RESID 14 (I): 1.808 -0.304 -2.685 -2.296 -1.627 -0.120 RESID 15 (E): 1.481 -1.295 -1.450 -1.396 0.595 -0.559 RESID 16 (I): -1.241 -0.526 0.500 2.330 1.504 -0.593 RESID 17 (F): -2.993 -0.193 0.506 2.420 -1.038 -0.610 RESID 18 (R): 0.623 0.584 -0.470 -2.129 -0.191 -0.344 RESID 19 (L): 5.896 0.060 -0.604 2.665 -4.336 1.186 RESID 20 (G): 6.794 ----- 0.080 -0.377 ----- -0.154 RESID 21 (Y): -3.172 0.135 -1.286 -0.302 -2.553 -0.220 RESID 22 (E): -5.843 0.343 0.092 0.972 1.875 0.679 RESID 23 (H): 0.109 0.766 -2.061 0.074 0.636 -0.015 RESID 24 (W): 6.036 0.101 -0.650 -0.465 -0.235 -2.056 RESID 25 (A): -0.671 -0.940 -1.932 -0.415 -0.546 -0.239 RESID 26 (L): 0.608 0.047 0.688 0.218 -0.267 -0.235 RESID 27 (Y): -1.398 -0.090 -0.090 2.239 1.385 1.082 RESID 28 (I): -2.949 0.405 -0.552 -1.304 0.533 0.462 RESID 29 (G): ----- ----- ----- -0.347 ----- -0.639 RESID 30 (D): ----- 0.180 -52.150 -0.526 0.698 ----- RESID 31 (G): 14.569 ----- 1.447 0.572 ----- -0.147 RESID 32 (Y): -0.208 -0.354 0.068 1.274 0.244 0.281 RESID 33 (V): -6.283 0.100 0.312 -2.296 -0.819 -0.183 RESID 34 (I): -3.888 0.292 -0.876 0.972 2.582 0.111 RESID 35 (H): 0.084 -0.491 -2.154 -0.091 1.470 -0.284 RESID 36 (L): 1.259 -0.395 -1.649 0.738 -3.219 0.993 RESID 37 (A): -0.531 -0.693 0.030 1.012 0.976 -0.878 RESID 39 (P): ----- -0.055 ----- -0.707 0.178 ----- RESID 41 (E): ----- -0.098 ----- 0.589 0.015 ----- RESID 42 (Y): ----- 0.360 ----- ----- ----- ----- RESID 43 (P): ----- 0.305 ----- 0.560 -0.159 ----- RESID 44 (G): -1.235 ----- -0.116 0.764 ----- 0.201 RESID 45 (A): 1.056 0.237 -4.882 -0.275 0.400 0.275 RESID 46 (G): 3.382 ----- -0.654 0.096 ----- 0.311 RESID 47 (S): ----- ----- 2.466 2.653 11.216 ----- RESID 48 (S): -3.206 -0.055 3.213 -7.480 5.576 -0.888 RESID 49 (S): ----- -0.165 0.662 0.385 -0.333 ----- RESID 50 (V): 1.750 -0.201 2.106 -0.097 -1.456 0.298 RESID 51 (F): ----- -0.145 ----- -2.232 -1.463 ----- RESID 52 (S): 1.946 0.016 -0.012 -1.351 0.589 -0.238 RESID 53 (V): -0.005 0.127 0.392 -0.352 0.162 0.298 RESID 54 (L): 1.564 -0.428 1.311 0.805 0.358 -0.018 RESID 55 (S): -2.762 0.136 ----- -1.306 0.405 -0.001 RESID 56 (N): ----- -0.047 1.904 0.777 -2.572 ----- RESID 57 (S): 0.243 0.080 -0.272 1.070 -1.125 -0.190 RESID 58 (A): -0.082 -0.230 -1.400 0.298 1.461 -0.121 RESID 59 (E): -1.499 -0.104 1.158 -0.993 -0.103 -0.612 RESID 60 (V): -0.565 0.032 1.325 0.760 -0.977 -0.436 RESID 61 (K): 1.439 0.171 -0.027 1.119 1.657 0.199 RESID 62 (R): 0.114 0.472 0.030 -1.171 -0.142 0.217 RESID 63 (E): -1.019 0.310 0.330 -0.351 3.622 -0.240 RESID 64 (R): 0.324 -0.515 0.380 0.573 -1.006 0.541 RESID 65 (L): -1.504 -0.265 0.201 0.228 -0.594 0.218 RESID 66 (E): -0.657 0.050 0.037 0.478 0.448 0.883 RESID 67 (D): -2.450 0.023 ----- -0.071 -0.835 -0.655 RESID 68 (V): -0.350 0.170 -0.302 -0.644 0.357 -0.731 RESID 69 (V): 0.510 -0.416 2.463 2.586 0.639 0.001 RESID 70 (G): -0.158 ----- 0.314 1.160 ----- -0.011 RESID 71 (G): -1.850 ----- 0.320 -0.591 ----- 0.084 RESID 72 (C): 0.737 -0.465 0.155 1.536 -2.353 0.005 RESID 73 (C): -0.786 -0.372 0.191 1.240 -2.025 0.203 RESID 74 (Y): 1.513 -0.106 -0.707 -1.026 0.808 -0.118 RESID 75 (R): -4.251 -0.176 -0.066 -0.813 -0.945 0.228 RESID 76 (V): -3.898 0.269 0.965 -0.920 -0.044 -0.319 RESID 77 (N): -1.894 -0.313 -0.704 -0.818 -0.927 0.023 RESID 78 (N): 2.151 0.720 2.702 1.410 -0.008 0.699 RESID 79 (S): -0.889 0.130 ----- 0.535 0.132 -0.118 RESID 80 (L): 0.055 0.643 -0.575 -1.172 0.486 -0.086 RESID 81 (D): 2.204 0.810 -0.618 -0.168 -0.703 0.713 RESID 82 (H): ----- 0.025 -1.895 0.437 -0.017 ----- RESID 83 (E): 1.062 -0.107 -2.266 -1.571 1.974 -0.774 RESID 84 (Y): 6.561 -0.011 -1.523 -3.127 2.177 0.526 RESID 85 (Q): -3.010 0.116 -0.128 -1.051 0.724 1.334 RESID 86 (P): ----- 0.129 0.089 -0.830 -0.533 ----- RESID 87 (R): 2.362 0.284 ----- -0.266 0.471 0.219 RESID 88 (P): ----- -0.160 ----- 0.828 0.689 ----- RESID 89 (V): 0.086 -0.096 -0.857 1.228 0.190 0.905 RESID 90 (E): -1.200 -0.076 0.469 0.174 -0.454 0.838 RESID 91 (V): -0.518 0.016 0.363 -0.838 0.933 -0.620 RESID 92 (I): 0.128 -0.611 -1.150 3.766 2.115 0.196 RESID 93 (I): -5.339 -0.034 -0.224 -1.052 -0.446 0.140 RESID 94 (S): -0.858 -0.045 0.270 -0.029 ----- -0.444 RESID 95 (S): -1.320 0.055 0.691 -0.103 -0.014 0.202 RESID 96 (A): ----- -0.153 0.214 -0.132 1.314 -0.328 RESID 97 (K): -1.803 -0.271 1.218 1.514 0.260 0.300 RESID 98 (E): -1.366 -0.053 -0.598 -0.003 -0.169 -0.251 RESID 99 (M): -3.253 0.144 -0.526 -0.541 0.958 -0.911 RESID 100 (V): -0.239 -0.340 0.759 1.035 -0.492 -0.895 RESID 101 (G): 0.862 ----- 0.415 -0.605 ----- 0.429 RESID 102 (Q): -0.608 -0.140 -0.148 0.180 -0.912 0.180 RESID 103 (K): -2.390 0.137 0.851 -0.233 -1.352 -0.162 RESID 104 (M): -0.640 -0.122 -0.336 -0.411 0.029 0.263 RESID 105 (K): 0.678 0.007 -1.242 -0.172 0.044 -0.266 RESID 106 (Y): ----- ----- ----- 1.090 -0.436 ----- RESID 107 (S): 0.148 0.001 3.678 -1.681 9.926 0.518 RESID 108 (I): ----- -0.119 ----- 0.706 0.171 ----- RESID 109 (V): ----- 0.475 ----- -3.709 1.155 ----- RESID 110 (S): ----- -0.090 -3.036 -2.742 0.753 -0.294 RESID 111 (R): -0.233 -0.065 -2.716 -1.657 0.824 0.433 RESID 112 (N): 2.005 0.165 -2.259 -1.219 -0.183 -0.555 RESID 113 (C): ----- 0.119 -0.519 -3.082 -0.644 -1.350 RESID 114 (E): 5.137 -0.605 -1.019 -1.174 0.594 -0.260 RESID 115 (H): -0.817 -0.020 -0.001 -0.500 0.518 -0.813 RESID 116 (F): -4.068 0.306 ----- 0.010 0.715 0.037 RESID 117 (V): -6.492 0.700 0.254 -1.064 -0.391 -0.894 RESID 118 (T): -0.218 -0.016 1.874 0.140 -0.324 0.164 RESID 119 (Q): 1.387 -0.108 ----- 0.717 -0.645 0.335 RESID 120 (L): -0.048 -0.074 0.426 -0.132 0.236 -0.888 RESID 121 (R): -0.269 -0.071 -2.094 0.434 -0.213 0.109 RESID 122 (Y): -3.455 0.447 0.539 -0.598 2.898 -0.070 RESID 123 (G): 2.791 ----- -2.839 -1.272 ----- -0.462 RESID 124 (K): -0.889 -0.149 -2.214 -0.115 0.749 -0.735 DATA CS_STAT_INFO N RMS: 2.929 ppm Count: 95 Average Difference: 0.144 +/- 2.941 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 122 Average Difference: -0.008 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 5.450 ppm Count: 98 Average Difference: 0.730 +/- 5.429 ppm DATA CS_STAT_INFO CA RMS: 1.424 ppm Count: 116 Average Difference: 0.129 +/- 1.424 ppm DATA CS_STAT_INFO CB RMS: 1.988 ppm Count: 105 Average Difference: -0.230 +/- 1.984 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 99 Average Difference: 0.040 +/- 0.565 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 6 (Q): HA 4.299 4.299 4.487 -0.188 RESID 6 (Q): CA 55.174 55.174 55.724 -0.550 RESID 6 (Q): CB 29.776 29.776 30.011 -0.235 RESID 7 (E): N 124.232 124.232 127.179 -2.947 RESID 7 (E): HA 4.497 4.497 4.840 -0.343 RESID 7 (E): C 174.079 174.079 174.756 -0.677 RESID 7 (E): CA 53.950 53.950 52.734 1.216 RESID 7 (E): CB 29.912 29.912 31.910 -1.998 RESID 7 (E): H 8.346 8.346 8.766 -0.420 RESID 8 (P): HA 4.360 4.360 4.549 -0.189 RESID 8 (P): CA 62.398 62.398 62.693 -0.295 RESID 8 (P): CB 31.400 31.400 32.868 -1.468 RESID 9 (K): N 122.291 122.291 119.574 2.717 RESID 9 (K): HA 4.886 4.886 4.320 0.566 RESID 9 (K): C 174.180 174.180 174.400 -0.220 RESID 9 (K): CA 53.070 53.070 51.993 1.077 RESID 9 (K): CB 32.224 32.224 32.815 -0.591 RESID 9 (K): H 9.360 9.360 7.977 1.383 RESID 10 (P): HA 3.910 3.910 4.219 -0.309 RESID 10 (P): CA 64.534 64.534 63.370 1.164 RESID 10 (P): CB 31.263 31.263 31.714 -0.451 RESID 11 (G): N 112.911 112.911 114.214 -1.303 RESID 11 (G): C 172.156 172.156 173.964 -1.808 RESID 11 (G): CA 44.963 44.963 45.117 -0.154 RESID 11 (G): H 9.370 9.370 9.034 0.336 RESID 12 (D): N 120.534 120.534 122.975 -2.441 RESID 12 (D): HA 4.870 4.870 5.123 -0.253 RESID 12 (D): C 175.879 175.879 175.391 0.488 RESID 12 (D): CA 55.120 55.120 54.448 0.672 RESID 12 (D): CB 42.845 42.845 41.805 1.040 RESID 12 (D): H 8.280 8.280 7.733 0.547 RESID 13 (L): N 119.585 119.585 119.775 -0.190 RESID 13 (L): HA 4.968 4.968 5.320 -0.352 RESID 13 (L): C 176.156 176.156 175.732 0.424 RESID 13 (L): CA 53.900 53.900 54.052 -0.152 RESID 13 (L): CB 41.246 41.246 43.341 -2.095 RESID 13 (L): H 9.084 9.084 9.370 -0.286 RESID 14 (I): N 121.397 121.397 123.394 -1.997 RESID 14 (I): HA 4.610 4.610 4.864 -0.254 RESID 14 (I): C 172.370 172.370 175.580 -3.210 RESID 14 (I): CA 57.992 57.992 60.472 -2.480 RESID 14 (I): CB 39.097 39.097 39.569 -0.472 RESID 14 (I): H 9.220 9.220 9.342 -0.122 RESID 15 (E): N 129.258 129.258 128.480 0.778 RESID 15 (E): HA 3.246 3.246 4.611 -1.365 RESID 15 (E): C 173.896 173.896 175.417 -1.521 RESID 15 (E): CA 54.323 54.323 56.399 -2.076 RESID 15 (E): CB 31.698 31.698 31.048 0.650 RESID 15 (E): H 8.630 8.630 9.269 -0.639 RESID 16 (I): N 125.034 125.034 126.093 -1.059 RESID 16 (I): HA 4.120 4.120 4.730 -0.610 RESID 16 (I): C 175.452 175.452 174.975 0.477 RESID 16 (I): CA 60.500 60.500 58.017 2.483 RESID 16 (I): CB 40.200 40.200 38.775 1.425 RESID 16 (I): H 8.568 8.568 9.033 -0.465 RESID 17 (F): N 126.755 126.755 129.534 -2.779 RESID 17 (F): HA 4.510 4.510 4.799 -0.289 RESID 17 (F): C 175.487 175.487 174.516 0.971 RESID 17 (F): CA 58.939 58.939 57.175 1.764 RESID 17 (F): CB 37.610 37.610 39.272 -1.662 RESID 17 (F): H 8.505 8.505 9.116 -0.611 RESID 18 (R): N 124.386 124.386 127.148 -2.762 RESID 18 (R): HA 4.630 4.630 4.143 0.487 RESID 18 (R): C 175.244 175.244 174.936 0.308 RESID 18 (R): CA 54.482 54.482 53.818 0.664 RESID 18 (R): CB 30.206 30.206 29.037 1.169 RESID 18 (R): H 7.699 7.699 8.337 -0.638 RESID 19 (L): N 121.271 121.271 116.240 5.031 RESID 19 (L): HA 4.440 4.440 3.256 1.184 RESID 19 (L): C 176.337 176.337 175.031 1.306 RESID 19 (L): CA 56.400 56.400 54.534 1.866 RESID 19 (L): CB 40.296 40.296 39.773 0.523 RESID 19 (L): H 8.158 8.158 7.068 1.090 RESID 20 (G): N 115.594 115.594 103.636 11.958 RESID 20 (G): C 173.438 173.438 173.644 -0.206 RESID 20 (G): CA 45.870 45.870 44.606 1.264 RESID 20 (G): H 8.679 8.679 7.519 1.160 RESID 21 (Y): N 115.815 115.815 117.541 -1.726 RESID 21 (Y): HA 4.760 4.760 4.818 -0.058 RESID 21 (Y): C 171.973 171.973 173.856 -1.883 RESID 21 (Y): CA 56.800 56.800 55.664 1.136 RESID 21 (Y): CB 38.520 38.520 40.811 -2.291 RESID 21 (Y): H 7.430 7.430 7.346 0.083 RESID 22 (E): N 116.614 116.614 122.217 -5.603 RESID 22 (E): HA 5.170 5.170 4.637 0.533 RESID 22 (E): C 175.269 175.269 175.749 -0.480 RESID 22 (E): CA 56.190 56.190 55.794 0.396 RESID 22 (E): CB 32.082 32.082 30.317 1.765 RESID 22 (E): H 8.240 8.240 8.853 -0.613 RESID 23 (H): N 122.075 122.075 122.571 -0.496 RESID 23 (H): HA 5.580 5.580 4.864 0.716 RESID 23 (H): C 172.584 172.584 174.058 -1.474 RESID 23 (H): CA 54.300 54.300 54.487 -0.187 RESID 23 (H): CB 34.388 34.388 34.826 -0.438 RESID 23 (H): H 8.945 8.945 9.065 -0.120 RESID 24 (W): N 124.449 124.449 117.003 7.446 RESID 24 (W): HA 5.690 5.690 5.624 0.066 RESID 24 (W): C 174.597 174.597 174.780 -0.183 RESID 24 (W): CA 55.705 55.705 56.161 -0.456 RESID 24 (W): CB 33.377 33.377 34.275 -0.898 RESID 24 (W): H 6.819 6.819 8.758 -1.939 RESID 25 (A): N 121.132 121.132 122.181 -1.049 RESID 25 (A): HA 4.876 4.876 5.621 -0.745 RESID 25 (A): C 173.041 173.041 175.357 -2.316 RESID 25 (A): CA 50.281 50.281 50.812 -0.531 RESID 25 (A): CB 22.953 22.953 22.846 0.107 RESID 25 (A): H 9.340 9.340 9.447 -0.107 RESID 26 (L): N 122.445 122.445 126.749 -4.304 RESID 26 (L): HA 5.260 5.260 5.138 0.122 RESID 26 (L): C 175.848 175.848 175.678 0.170 RESID 26 (L): CA 53.365 53.365 52.964 0.401 RESID 26 (L): CB 45.343 45.343 43.690 1.653 RESID 26 (L): H 8.850 8.850 9.174 -0.324 RESID 27 (Y): N 127.978 127.978 129.653 -1.675 RESID 27 (Y): HA 4.770 4.770 4.707 0.063 RESID 27 (Y): C 175.848 175.848 175.749 0.099 RESID 27 (Y): CA 59.641 59.641 58.456 1.185 RESID 27 (Y): CB 38.670 38.670 37.977 0.693 RESID 27 (Y): H 9.747 9.747 8.978 0.769 RESID 28 (I): N 119.679 119.679 123.588 -3.909 RESID 28 (I): HA 4.557 4.557 4.500 0.057 RESID 28 (I): C 174.750 174.750 175.293 -0.543 RESID 28 (I): CA 60.519 60.519 61.219 -0.700 RESID 28 (I): CB 38.900 38.900 38.938 -0.037 RESID 28 (I): H 8.207 8.207 8.194 0.013 RESID 29 (G): CA 44.000 44.000 45.065 -1.065 RESID 29 (G): H 6.600 6.600 7.431 -0.831 RESID 30 (D): HA 4.433 4.433 4.489 -0.056 RESID 30 (D): C 124.898 124.898 177.269 -52.371 RESID 30 (D): CA 55.640 55.640 55.201 0.439 RESID 30 (D): CB 40.253 40.253 40.085 0.168 RESID 31 (G): N 124.953 124.953 110.755 14.198 RESID 31 (G): C 174.597 174.597 173.280 1.317 RESID 31 (G): CA 45.538 45.538 44.991 0.547 RESID 31 (G): H 8.123 8.123 7.810 0.313 RESID 32 (Y): N 120.143 120.143 119.641 0.502 RESID 32 (Y): HA 4.930 4.930 5.169 -0.239 RESID 32 (Y): C 174.689 174.689 174.506 0.183 RESID 32 (Y): CA 58.737 58.737 57.355 1.382 RESID 32 (Y): CB 42.026 42.026 41.824 0.202 RESID 32 (Y): H 7.840 7.840 7.778 0.062 RESID 33 (V): N 110.190 110.190 114.692 -4.502 RESID 33 (V): HA 5.460 5.460 5.279 0.181 RESID 33 (V): C 174.689 174.689 174.383 0.306 RESID 33 (V): CA 57.301 57.301 59.035 -1.734 RESID 33 (V): CB 35.157 35.157 36.252 -1.095 RESID 33 (V): H 9.250 9.250 9.365 -0.115 RESID 34 (I): N 119.366 119.366 121.843 -2.477 RESID 34 (I): HA 5.576 5.576 5.378 0.198 RESID 34 (I): C 174.666 174.666 175.358 -0.692 RESID 34 (I): CA 60.173 60.173 58.984 1.189 RESID 34 (I): CB 41.065 41.065 39.264 1.801 RESID 34 (I): H 9.086 9.086 8.883 0.203 RESID 35 (H): N 123.066 123.066 122.452 0.614 RESID 35 (H): HA 5.150 5.150 5.457 -0.307 RESID 35 (H): C 170.661 170.661 173.060 -2.399 RESID 35 (H): CA 54.110 54.110 54.192 -0.082 RESID 35 (H): CB 34.940 34.940 33.297 1.643 RESID 35 (H): H 9.120 9.120 9.288 -0.168 RESID 36 (L): N 123.412 123.412 124.541 -1.129 RESID 36 (L): HA 4.130 4.130 4.377 -0.247 RESID 36 (L): C 172.919 172.919 175.206 -2.287 RESID 36 (L): CA 53.844 53.844 53.904 -0.060 RESID 36 (L): CB 41.876 41.876 42.554 -0.678 RESID 36 (L): H 8.970 8.970 8.279 0.691 RESID 37 (A): N 129.220 129.220 130.642 -1.422 RESID 37 (A): HA 4.380 4.380 4.576 -0.196 RESID 37 (A): C 174.536 174.536 175.056 -0.520 RESID 37 (A): CA 49.536 49.536 50.098 -0.562 RESID 37 (A): CB 19.500 19.500 18.394 1.106 RESID 37 (A): H 8.106 8.106 8.910 -0.804 RESID 39 (P): HA 4.390 4.390 4.561 -0.171 RESID 39 (P): CA 63.000 63.000 63.528 -0.528 RESID 39 (P): CB 32.000 32.000 32.421 -0.421 RESID 41 (E): HA 4.270 4.270 4.198 0.072 RESID 41 (E): CA 56.245 56.245 54.938 1.307 RESID 41 (E): CB 30.514 30.514 26.900 3.614 RESID 42 (Y): HA 4.799 4.799 4.283 0.516 RESID 43 (P): HA 4.420 4.420 4.371 0.049 RESID 43 (P): CA 63.480 63.480 63.961 -0.481 RESID 43 (P): CB 31.800 31.800 32.023 -0.223 RESID 44 (G): N 109.025 109.025 109.070 -0.045 RESID 44 (G): C 173.926 173.926 173.975 -0.049 RESID 44 (G): CA 45.069 45.069 45.137 -0.068 RESID 44 (G): H 8.020 8.020 8.599 -0.579 RESID 45 (A): N 123.500 123.500 124.533 -1.033 RESID 45 (A): HA 4.327 4.327 4.312 0.015 RESID 45 (A): C 173.962 173.962 176.694 -2.732 RESID 45 (A): CA 52.800 52.800 52.408 0.392 RESID 45 (A): CB 19.470 19.470 19.746 -0.276 RESID 45 (A): H 8.100 8.100 7.617 0.483 RESID 46 (G): N 108.126 108.126 108.180 -0.054 RESID 46 (G): C 174.292 174.292 173.047 1.245 RESID 46 (G): CA 45.293 45.293 44.912 0.381 RESID 46 (G): H 8.420 8.420 7.927 0.493 RESID 47 (S): C 178.417 178.417 174.314 4.103 RESID 47 (S): CA 59.694 59.694 57.590 2.103 RESID 47 (S): CB 75.808 75.808 64.467 11.341 RESID 48 (S): N 117.944 117.944 118.216 -0.272 RESID 48 (S): HA 4.267 4.267 4.258 0.009 RESID 48 (S): C 178.417 178.417 174.690 3.727 RESID 48 (S): CA 53.259 53.259 59.928 -6.669 RESID 48 (S): CB 68.612 68.612 63.405 5.207 RESID 48 (S): H 8.074 8.074 8.598 -0.524 RESID 49 (S): HA 4.456 4.456 4.377 0.079 RESID 49 (S): C 174.628 174.628 174.566 0.062 RESID 49 (S): CA 58.530 58.530 58.242 0.288 RESID 49 (S): CB 63.582 63.582 63.549 0.033 RESID 50 (V): N 120.507 120.507 120.056 0.451 RESID 50 (V): HA 4.059 4.059 3.520 0.539 RESID 50 (V): C 175.818 175.818 175.407 0.411 RESID 50 (V): CA 62.700 62.700 63.731 -1.032 RESID 50 (V): CB 32.416 32.416 31.227 1.189 RESID 50 (V): H 7.924 7.924 7.694 0.230 RESID 51 (F): HA 4.630 4.630 4.686 -0.056 RESID 51 (F): CA 57.939 57.939 58.070 -0.131 RESID 51 (F): CB 39.470 39.470 39.127 0.343 RESID 52 (S): N 116.798 116.798 115.394 1.404 RESID 52 (S): HA 4.436 4.436 4.647 -0.211 RESID 52 (S): C 174.445 174.445 173.972 0.473 RESID 52 (S): CA 58.311 58.311 58.847 -0.536 RESID 52 (S): CB 63.889 63.889 64.468 -0.579 RESID 52 (S): H 8.029 8.029 8.041 -0.012 RESID 53 (V): N 120.917 120.917 120.541 0.376 RESID 53 (V): HA 4.093 4.093 4.307 -0.214 RESID 53 (V): C 176.184 176.184 174.101 2.083 RESID 53 (V): CA 62.725 62.725 62.636 0.089 RESID 53 (V): CB 32.416 32.416 33.660 -1.244 RESID 53 (V): H 8.013 8.013 7.582 0.431 RESID 54 (L): N 123.756 123.756 123.142 0.614 RESID 54 (L): HA 4.380 4.380 3.957 0.423 RESID 54 (L): C 177.313 177.313 176.800 0.513 RESID 54 (L): CA 55.287 55.287 56.063 -0.776 RESID 54 (L): CB 42.172 42.172 41.659 0.513 RESID 54 (L): H 8.118 8.118 8.645 -0.527 RESID 55 (S): N 115.595 115.595 113.498 2.097 RESID 55 (S): HA 4.467 4.467 4.244 0.223 RESID 55 (S): CA 58.365 58.365 60.650 -2.285 RESID 55 (S): CB 63.793 63.793 62.906 0.887 RESID 55 (S): H 8.113 8.113 8.565 -0.452 RESID 56 (N): HA 4.900 4.900 4.720 0.180 RESID 56 (N): C 174.781 174.781 174.380 0.401 RESID 56 (N): CA 52.900 52.900 54.225 -1.325 RESID 56 (N): CB 39.200 39.200 39.561 -0.361 RESID 57 (S): N 115.099 115.099 111.209 3.890 RESID 57 (S): HA 4.710 4.710 4.511 0.199 RESID 57 (S): C 172.919 172.919 172.762 0.157 RESID 57 (S): CA 58.311 58.311 57.402 0.909 RESID 57 (S): CB 64.754 64.754 65.727 -0.973 RESID 57 (S): H 8.090 8.090 7.449 0.641 RESID 58 (A): N 125.210 125.210 122.345 2.865 RESID 58 (A): HA 4.513 4.513 4.614 -0.101 RESID 58 (A): C 174.658 174.658 175.922 -1.264 RESID 58 (A): CA 51.079 51.079 51.167 -0.088 RESID 58 (A): CB 22.377 22.377 20.718 1.659 RESID 58 (A): H 8.550 8.550 8.508 0.042 RESID 59 (E): N 120.283 120.283 120.691 -0.408 RESID 59 (E): HA 5.033 5.033 5.099 -0.066 RESID 59 (E): C 176.123 176.123 175.339 0.784 RESID 59 (E): CA 53.884 53.884 54.515 -0.631 RESID 59 (E): CB 34.292 34.292 34.118 0.174 RESID 59 (E): H 8.145 8.145 8.096 0.049 RESID 60 (V): N 125.217 125.217 127.309 -2.092 RESID 60 (V): HA 4.330 4.330 4.020 0.310 RESID 60 (V): C 176.733 176.733 175.054 1.679 RESID 60 (V): CA 62.678 62.678 62.855 -0.177 RESID 60 (V): CB 30.670 30.670 31.632 -0.962 RESID 60 (V): H 8.509 8.509 8.981 -0.472 RESID 61 (K): N 129.209 129.209 127.630 1.579 RESID 61 (K): HA 4.900 4.900 4.686 0.214 RESID 61 (K): C 174.109 174.109 174.252 -0.143 RESID 61 (K): CA 55.392 55.392 53.990 1.401 RESID 61 (K): CB 37.944 37.944 36.349 1.595 RESID 61 (K): H 9.070 9.070 8.814 0.256 RESID 62 (R): N 123.674 123.674 121.026 2.648 RESID 62 (R): HA 5.690 5.690 5.344 0.346 RESID 62 (R): C 175.757 175.757 175.977 -0.220 RESID 62 (R): CA 54.323 54.323 54.955 -0.632 RESID 62 (R): CB 32.082 32.082 32.292 -0.210 RESID 62 (R): H 8.811 8.811 8.562 0.249 RESID 63 (E): N 124.876 124.876 122.898 1.978 RESID 63 (E): HA 4.990 4.990 4.678 0.312 RESID 63 (E): C 174.536 174.536 174.346 0.190 RESID 63 (E): CA 54.754 54.754 54.876 -0.122 RESID 63 (E): CB 36.983 36.983 33.296 3.687 RESID 63 (E): H 8.985 8.985 9.146 -0.161 RESID 64 (R): N 121.803 121.803 121.998 -0.195 RESID 64 (R): HA 3.937 3.937 4.208 -0.271 RESID 64 (R): C 177.801 177.801 177.411 0.390 RESID 64 (R): CA 56.822 56.822 56.680 0.142 RESID 64 (R): CB 29.488 29.488 30.205 -0.717 RESID 64 (R): H 9.280 9.280 8.746 0.534 RESID 65 (L): N 124.627 124.627 126.254 -1.627 RESID 65 (L): HA 3.560 3.560 3.765 -0.205 RESID 65 (L): C 177.649 177.649 177.491 0.158 RESID 65 (L): CA 58.950 58.950 58.609 0.341 RESID 65 (L): CB 41.595 41.595 41.986 -0.391 RESID 65 (L): H 8.840 8.840 8.513 0.327 RESID 66 (E): N 115.380 115.380 116.308 -0.928 RESID 66 (E): HA 3.840 3.840 3.774 0.066 RESID 66 (E): C 178.534 178.534 177.943 0.591 RESID 66 (E): CA 59.481 59.481 59.012 0.469 RESID 66 (E): CB 29.103 29.103 28.609 0.494 RESID 66 (E): H 9.411 9.411 8.560 0.851 RESID 67 (D): N 118.581 118.581 119.646 -1.065 RESID 67 (D): HA 4.460 4.460 4.391 0.069 RESID 67 (D): CA 56.503 56.503 56.887 -0.384 RESID 67 (D): CB 40.592 40.592 40.844 -0.252 RESID 67 (D): H 6.829 6.829 7.273 -0.444 RESID 68 (V): N 119.976 119.976 119.158 0.818 RESID 68 (V): HA 3.640 3.640 3.621 0.019 RESID 68 (V): C 177.618 177.618 177.703 -0.085 RESID 68 (V): CA 65.070 65.070 66.349 -1.278 RESID 68 (V): CB 32.082 32.082 31.898 0.184 RESID 68 (V): H 7.410 7.410 7.585 -0.175 RESID 69 (V): N 116.944 116.944 114.029 2.915 RESID 69 (V): HA 3.520 3.520 4.260 -0.740 RESID 69 (V): C 178.412 178.412 177.061 1.351 RESID 69 (V): CA 65.337 65.337 63.425 1.912 RESID 69 (V): CB 32.036 32.036 30.722 1.314 RESID 69 (V): H 8.270 8.270 8.025 0.245 RESID 70 (G): N 107.728 107.728 107.920 -0.192 RESID 70 (G): C 175.604 175.604 175.042 0.562 RESID 70 (G): CA 47.409 47.409 45.948 1.461 RESID 70 (G): H 7.410 7.410 7.713 -0.303 RESID 71 (G): N 110.879 110.879 107.959 2.920 RESID 71 (G): C 174.597 174.597 174.190 0.407 RESID 71 (G): CA 45.176 45.176 44.703 0.473 RESID 71 (G): H 8.850 8.850 7.801 1.049 RESID 72 (C): N 118.581 118.581 118.141 0.440 RESID 72 (C): HA 4.510 4.510 4.839 -0.329 RESID 72 (C): C 174.262 174.262 173.918 0.344 RESID 72 (C): CA 60.013 60.013 58.166 1.847 RESID 72 (C): CB 29.295 29.295 30.799 -1.504 RESID 72 (C): H 7.643 7.643 7.573 0.070 RESID 73 (C): N 120.200 120.200 122.100 -1.900 RESID 73 (C): HA 4.534 4.534 4.696 -0.162 RESID 73 (C): C 173.377 173.377 174.108 -0.731 RESID 73 (C): CA 59.588 59.588 59.948 -0.360 RESID 73 (C): CB 28.046 28.046 28.099 -0.053 RESID 73 (C): H 9.000 9.000 9.351 -0.351 RESID 74 (Y): N 119.073 119.073 117.991 1.082 RESID 74 (Y): HA 5.590 5.590 5.745 -0.155 RESID 74 (Y): C 173.177 173.177 174.043 -0.866 RESID 74 (Y): CA 55.286 55.286 56.600 -1.314 RESID 74 (Y): CB 41.876 41.876 41.773 0.103 RESID 74 (Y): H 8.145 8.145 8.334 -0.189 RESID 75 (R): N 115.555 115.555 117.429 -1.874 RESID 75 (R): HA 4.630 4.630 4.534 0.096 RESID 75 (R): C 174.323 174.323 173.783 0.540 RESID 75 (R): CA 53.850 53.850 55.179 -1.329 RESID 75 (R): CB 33.100 33.100 32.886 0.214 RESID 75 (R): H 9.010 9.010 8.825 0.185 RESID 76 (V): N 123.081 123.081 122.972 0.109 RESID 76 (V): HA 4.559 4.559 4.139 0.420 RESID 76 (V): C 176.794 176.794 175.745 1.049 RESID 76 (V): CA 62.885 62.885 63.024 -0.139 RESID 76 (V): CB 32.178 32.178 32.299 -0.121 RESID 76 (V): H 8.516 8.516 8.640 -0.124 RESID 77 (N): N 125.850 125.850 124.639 1.211 RESID 77 (N): HA 4.870 4.870 4.830 0.040 RESID 77 (N): C 173.420 173.420 175.037 -1.617 RESID 77 (N): CA 52.036 52.036 52.575 -0.539 RESID 77 (N): CB 38.520 38.520 40.944 -2.424 RESID 77 (N): H 8.830 8.830 8.912 -0.082 RESID 78 (N): N 124.122 124.122 118.692 5.430 RESID 78 (N): HA 5.340 5.340 4.407 0.933 RESID 78 (N): C 178.320 178.320 176.666 1.654 RESID 78 (N): CA 51.974 51.974 54.035 -2.062 RESID 78 (N): CB 37.070 37.070 36.944 0.126 RESID 78 (N): H 8.674 8.674 8.137 0.537 RESID 79 (S): N 117.790 117.790 115.323 2.467 RESID 79 (S): HA 4.130 4.130 4.038 0.092 RESID 79 (S): CA 62.100 62.100 61.721 0.379 RESID 79 (S): CB 63.000 63.000 63.288 -0.289 RESID 79 (S): H 8.120 8.120 8.651 -0.531 RESID 80 (L): N 121.409 121.409 121.847 -0.438 RESID 80 (L): HA 4.470 4.470 3.770 0.700 RESID 80 (L): C 177.679 177.679 178.479 -0.800 RESID 80 (L): CA 55.759 55.759 57.143 -1.384 RESID 80 (L): CB 41.500 41.500 41.416 0.084 RESID 80 (L): H 7.995 7.995 8.140 -0.145 RESID 81 (D): N 121.703 121.703 117.402 4.301 RESID 81 (D): HA 5.126 5.126 4.647 0.479 RESID 81 (D): C 176.794 176.794 176.978 -0.184 RESID 81 (D): CA 56.400 56.400 56.233 0.167 RESID 81 (D): CB 40.250 40.250 41.157 -0.907 RESID 81 (D): H 8.343 8.343 7.671 0.672 RESID 82 (H): HA 4.460 4.460 4.448 0.012 RESID 82 (H): C 175.269 175.269 176.886 -1.617 RESID 82 (H): CA 57.900 57.900 58.137 -0.237 RESID 82 (H): CB 29.766 29.766 30.244 -0.478 RESID 83 (E): N 118.678 118.678 118.800 -0.122 RESID 83 (E): HA 4.160 4.160 3.959 0.201 RESID 83 (E): C 174.903 174.903 176.774 -1.871 RESID 83 (E): CA 56.800 56.800 58.561 -1.761 RESID 83 (E): CB 32.563 32.563 29.824 2.739 RESID 83 (E): H 7.480 7.480 8.286 -0.806 RESID 84 (Y): N 119.069 119.069 113.319 5.750 RESID 84 (Y): HA 4.730 4.730 4.648 0.082 RESID 84 (Y): C 173.346 173.346 175.210 -1.864 RESID 84 (Y): CA 55.095 55.095 58.095 -3.000 RESID 84 (Y): CB 41.449 41.449 39.285 2.164 RESID 84 (Y): H 8.207 8.207 7.669 0.538 RESID 85 (Q): N 119.850 119.850 124.003 -4.153 RESID 85 (Q): HA 4.792 4.792 4.728 0.064 RESID 85 (Q): C 175.238 175.238 174.621 0.617 RESID 85 (Q): CA 53.100 53.100 53.563 -0.463 RESID 85 (Q): CB 29.488 29.488 29.088 0.400 RESID 85 (Q): H 8.388 8.388 8.127 0.261 RESID 86 (P): HA 4.440 4.440 4.501 -0.061 RESID 86 (P): C 176.916 176.916 176.095 0.821 RESID 86 (P): CA 62.600 62.600 62.078 0.522 RESID 86 (P): CB 31.648 31.648 30.226 1.422 RESID 87 (R): N 120.985 120.985 123.363 -2.378 RESID 87 (R): HA 4.410 4.410 4.357 0.053 RESID 87 (R): CA 55.600 55.600 54.680 0.920 RESID 87 (R): CB 30.670 30.670 30.665 0.005 RESID 87 (R): H 8.271 8.271 7.594 0.677 RESID 88 (P): HA 4.470 4.470 4.471 -0.001 RESID 88 (P): CA 63.200 63.200 62.707 0.493 RESID 88 (P): CB 32.270 32.270 32.371 -0.101 RESID 89 (V): N 125.533 125.533 126.034 -0.501 RESID 89 (V): HA 3.490 3.490 3.616 -0.126 RESID 89 (V): C 176.733 176.733 177.801 -1.068 RESID 89 (V): CA 67.473 67.473 65.820 1.653 RESID 89 (V): CB 31.700 31.700 31.816 -0.116 RESID 89 (V): H 8.708 8.708 8.580 0.128 RESID 90 (E): N 117.208 117.208 119.758 -2.550 RESID 90 (E): HA 4.010 4.010 4.072 -0.062 RESID 90 (E): C 179.510 179.510 179.082 0.428 RESID 90 (E): CA 59.800 59.800 59.938 -0.138 RESID 90 (E): CB 28.719 28.719 28.950 -0.231 RESID 90 (E): H 9.360 9.360 8.912 0.448 RESID 91 (V): N 119.850 119.850 118.430 1.420 RESID 91 (V): HA 3.840 3.840 3.867 -0.027 RESID 91 (V): C 178.381 178.381 177.822 0.559 RESID 91 (V): CA 64.906 64.906 65.458 -0.552 RESID 91 (V): CB 31.890 31.890 31.204 0.686 RESID 91 (V): H 7.137 7.137 7.540 -0.403 RESID 92 (I): N 122.443 122.443 122.022 0.421 RESID 92 (I): HA 3.300 3.300 3.930 -0.630 RESID 92 (I): C 177.766 177.766 178.591 -0.825 RESID 92 (I): CA 66.448 66.448 65.056 1.392 RESID 92 (I): CB 38.663 38.663 38.137 0.526 RESID 92 (I): H 8.010 8.010 7.261 0.749 RESID 93 (I): N 115.255 115.255 119.950 -4.695 RESID 93 (I): HA 3.514 3.514 3.618 -0.104 RESID 93 (I): C 177.984 177.984 178.309 -0.325 RESID 93 (I): CA 64.959 64.959 64.659 0.300 RESID 93 (I): CB 36.933 36.933 36.538 0.395 RESID 93 (I): H 8.310 8.310 8.498 -0.188 RESID 94 (S): N 115.268 115.268 115.379 -0.111 RESID 94 (S): HA 4.120 4.120 4.041 0.079 RESID 94 (S): C 176.886 176.886 176.515 0.371 RESID 94 (S): CA 62.300 62.300 61.644 0.656 RESID 94 (S): H 7.929 7.929 8.487 -0.558 RESID 95 (S): N 117.795 117.795 117.725 0.070 RESID 95 (S): HA 4.218 4.218 4.133 0.085 RESID 95 (S): C 176.886 176.886 176.395 0.491 RESID 95 (S): CA 62.100 62.100 61.294 0.806 RESID 95 (S): CB 63.000 63.000 63.043 -0.043 RESID 95 (S): H 8.160 8.160 7.972 0.188 RESID 96 (A): HA 3.900 3.900 4.117 -0.217 RESID 96 (A): C 179.510 179.510 179.484 0.026 RESID 96 (A): CA 55.120 55.120 55.361 -0.241 RESID 96 (A): CB 19.686 19.686 18.368 1.318 RESID 96 (A): H 8.106 8.106 8.207 -0.101 RESID 97 (K): N 115.846 115.846 118.053 -2.207 RESID 97 (K): HA 3.800 3.800 4.045 -0.245 RESID 97 (K): C 179.711 179.711 178.875 0.836 RESID 97 (K): CA 60.226 60.226 59.117 1.109 RESID 97 (K): CB 32.563 32.563 32.411 0.152 RESID 97 (K): H 8.240 8.240 8.055 0.185 RESID 98 (E): N 117.018 117.018 117.714 -0.696 RESID 98 (E): HA 4.140 4.140 4.196 -0.056 RESID 98 (E): C 177.313 177.313 177.689 -0.376 RESID 98 (E): CA 58.099 58.099 57.832 0.267 RESID 98 (E): CB 29.918 29.918 30.006 -0.088 RESID 98 (E): H 7.500 7.500 7.958 -0.458 RESID 99 (M): N 114.669 114.669 116.484 -1.815 RESID 99 (M): HA 4.520 4.520 4.431 0.089 RESID 99 (M): C 175.909 175.909 177.365 -1.456 RESID 99 (M): CA 55.049 55.049 55.233 -0.184 RESID 99 (M): CB 33.716 33.716 33.418 0.298 RESID 99 (M): H 7.380 7.380 8.200 -0.820 RESID 100 (V): N 119.167 119.167 118.981 0.186 RESID 100 (V): HA 3.250 3.250 3.700 -0.450 RESID 100 (V): C 177.038 177.038 176.439 0.599 RESID 100 (V): CA 65.916 65.916 64.657 1.259 RESID 100 (V): CB 31.410 31.410 31.718 -0.308 RESID 100 (V): H 7.060 7.060 7.738 -0.678 RESID 101 (G): N 116.705 116.705 116.582 0.123 RESID 101 (G): C 174.750 174.750 174.196 0.554 RESID 101 (G): CA 44.431 44.431 44.761 -0.330 RESID 101 (G): H 8.971 8.971 8.841 0.130 RESID 102 (Q): N 120.004 120.004 121.321 -1.317 RESID 102 (Q): HA 4.208 4.208 4.481 -0.273 RESID 102 (Q): C 174.994 174.994 175.516 -0.522 RESID 102 (Q): CA 56.663 56.663 55.144 1.519 RESID 102 (Q): CB 29.000 29.000 29.811 -0.811 RESID 102 (Q): H 8.120 8.120 8.098 0.022 RESID 103 (K): N 120.534 120.534 122.768 -2.234 RESID 103 (K): HA 5.220 5.220 5.305 -0.085 RESID 103 (K): C 176.733 176.733 176.171 0.562 RESID 103 (K): CA 54.642 54.642 55.355 -0.713 RESID 103 (K): CB 34.196 34.196 34.846 -0.650 RESID 103 (K): H 8.343 8.343 8.517 -0.174 RESID 104 (M): N 119.872 119.872 118.105 1.767 RESID 104 (M): HA 4.710 4.710 4.880 -0.170 RESID 104 (M): C 174.231 174.231 173.878 0.353 RESID 104 (M): CA 54.276 54.276 55.258 -0.982 RESID 104 (M): CB 36.695 36.695 36.526 0.169 RESID 104 (M): H 8.544 8.544 8.900 -0.356 RESID 105 (K): N 121.148 121.148 120.316 0.832 RESID 105 (K): HA 4.370 4.370 4.529 -0.159 RESID 105 (K): C 175.517 175.517 175.138 0.379 RESID 105 (K): CA 57.000 57.000 56.204 0.796 RESID 105 (K): CB 32.851 32.851 33.130 -0.279 RESID 105 (K): H 8.330 8.330 8.568 -0.238 RESID 106 (Y): CA 59.647 59.647 60.307 -0.660 RESID 106 (Y): CB 38.086 38.086 38.457 -0.371 RESID 107 (S): N 114.669 114.669 111.470 3.199 RESID 107 (S): HA 4.507 4.507 4.471 0.036 RESID 107 (S): C 178.002 178.002 172.773 5.229 RESID 107 (S): CA 55.552 55.552 57.466 -1.914 RESID 107 (S): CB 74.790 74.790 64.925 9.865 RESID 107 (S): H 8.290 8.290 7.487 0.803 RESID 108 (I): HA 4.221 4.221 4.239 -0.018 RESID 108 (I): CA 60.800 60.800 61.621 -0.821 RESID 108 (I): CB 38.400 38.400 38.345 0.055 RESID 109 (V): HA 4.130 4.130 3.710 0.420 RESID 109 (V): CA 62.670 62.670 65.951 -3.281 RESID 109 (V): CB 32.530 32.530 31.145 1.385 RESID 110 (S): HA 4.360 4.360 4.133 0.227 RESID 110 (S): C 174.079 174.079 176.709 -2.630 RESID 110 (S): CA 58.670 58.670 60.884 -2.214 RESID 110 (S): CB 63.736 63.736 62.743 0.993 RESID 110 (S): H 8.130 8.130 8.167 -0.037 RESID 111 (R): N 121.671 121.671 122.602 -0.931 RESID 111 (R): HA 4.250 4.250 4.281 -0.031 RESID 111 (R): C 175.391 175.391 178.549 -3.158 RESID 111 (R): CA 56.237 56.237 58.520 -2.283 RESID 111 (R): CB 30.687 30.687 29.903 0.784 RESID 111 (R): H 8.239 8.239 7.852 0.387 RESID 112 (N): N 121.899 121.899 119.190 2.709 RESID 112 (N): HA 4.790 4.790 4.720 0.070 RESID 112 (N): C 175.526 175.526 177.787 -2.261 RESID 112 (N): CA 55.705 55.705 56.479 -0.774 RESID 112 (N): CB 38.328 38.328 38.187 0.141 RESID 112 (N): H 8.110 8.110 8.529 -0.419 RESID 113 (C): HA 4.488 4.488 4.322 0.166 RESID 113 (C): C 176.337 176.337 176.765 -0.428 RESID 113 (C): CA 61.609 61.609 64.832 -3.223 RESID 113 (C): CB 27.200 27.200 27.782 -0.582 RESID 113 (C): H 7.120 7.120 8.607 -1.487 RESID 114 (E): N 124.923 124.923 121.082 3.841 RESID 114 (E): HA 3.448 3.448 3.986 -0.538 RESID 114 (E): C 177.862 177.862 178.399 -0.537 RESID 114 (E): CA 58.577 58.577 59.755 -1.178 RESID 114 (E): CB 30.110 30.110 29.684 0.426 RESID 114 (E): H 7.780 7.780 8.744 -0.964 RESID 115 (H): N 119.320 119.320 120.191 -0.871 RESID 115 (H): HA 4.370 4.370 4.102 0.268 RESID 115 (H): C 177.161 177.161 177.029 0.132 RESID 115 (H): CA 58.600 58.600 59.834 -1.234 RESID 115 (H): CB 30.400 30.400 29.667 0.733 RESID 115 (H): H 8.047 8.047 8.816 -0.769 RESID 116 (F): N 117.150 117.150 120.557 -3.407 RESID 116 (F): HA 4.350 4.350 3.969 0.381 RESID 116 (F): CA 61.077 61.077 61.011 0.066 RESID 116 (F): CB 39.700 39.700 38.976 0.724 RESID 116 (F): H 8.164 8.164 8.188 -0.024 RESID 117 (V): N 108.248 108.248 114.813 -6.565 RESID 117 (V): HA 3.850 3.850 2.984 0.866 RESID 117 (V): C 177.984 177.984 177.524 0.460 RESID 117 (V): CA 64.427 64.427 65.256 -0.829 RESID 117 (V): CB 30.398 30.398 30.767 -0.369 RESID 117 (V): H 7.142 7.142 8.221 -1.079 RESID 118 (T): N 117.385 117.385 117.979 -0.594 RESID 118 (T): HA 4.030 4.030 3.807 0.223 RESID 118 (T): C 178.253 178.253 176.516 1.737 RESID 118 (T): CA 66.714 66.714 67.622 -0.908 RESID 118 (T): CB 68.271 68.271 68.248 0.023 RESID 118 (T): H 8.435 8.435 8.274 0.161 RESID 119 (Q): N 121.710 121.710 120.672 1.038 RESID 119 (Q): HA 3.890 3.890 4.005 -0.115 RESID 119 (Q): CA 58.849 58.849 58.830 0.019 RESID 119 (Q): CB 27.730 27.730 28.297 -0.567 RESID 119 (Q): H 8.063 8.063 7.658 0.405 RESID 120 (L): N 117.995 117.995 117.943 0.052 RESID 120 (L): HA 3.840 3.840 4.057 -0.217 RESID 120 (L): C 178.351 178.351 178.850 -0.499 RESID 120 (L): CA 57.360 57.360 56.970 0.390 RESID 120 (L): CB 42.076 42.076 41.687 0.389 RESID 120 (L): H 6.858 6.858 7.410 -0.552 RESID 121 (R): N 117.193 117.193 116.855 0.338 RESID 121 (R): HA 3.920 3.920 4.243 -0.323 RESID 121 (R): C 175.330 175.330 178.186 -2.856 RESID 121 (R): CA 59.200 59.200 55.907 3.293 RESID 121 (R): CB 30.256 30.256 30.053 0.203 RESID 121 (R): H 7.650 7.650 7.876 -0.226 RESID 122 (Y): N 111.968 111.968 121.610 -9.642 RESID 122 (Y): HA 4.640 4.640 4.325 0.315 RESID 122 (Y): C 176.794 176.794 177.492 -0.698 RESID 122 (Y): CA 58.577 58.577 58.673 -0.096 RESID 122 (Y): CB 39.674 39.674 37.981 1.693 RESID 122 (Y): H 8.110 8.110 8.515 -0.405 RESID 123 (G): N 109.613 109.613 105.443 4.170 RESID 123 (G): C 172.370 172.370 175.199 -2.829 RESID 123 (G): CA 45.016 45.016 45.484 -0.468 RESID 123 (G): H 7.970 7.970 8.563 -0.593 RESID 124 (K): N 118.288 118.288 118.245 0.043 RESID 124 (K): HA 4.340 4.340 4.420 -0.080 RESID 124 (K): C 174.514 174.514 175.438 -0.924 RESID 124 (K): CA 55.440 55.440 55.199 0.241 RESID 124 (K): CB 33.908 33.908 33.499 0.409 RESID 124 (K): H 7.540 7.540 7.400 0.140 N HA C CA CB H RESID 7 (E): -2.947 -0.343 -0.677 1.216 -1.998 -0.420 RESID 8 (P): ----- -0.189 ----- -0.295 -1.468 ----- RESID 9 (K): 2.717 0.566 -0.220 1.077 -0.591 1.383 RESID 10 (P): ----- -0.309 ----- 1.164 -0.451 ----- RESID 11 (G): -1.303 ----- -1.808 -0.154 ----- 0.336 RESID 12 (D): -2.441 -0.253 0.488 0.672 1.040 0.547 RESID 13 (L): -0.190 -0.352 0.424 -0.152 -2.095 -0.286 RESID 14 (I): -1.997 -0.254 -3.210 -2.480 -0.472 -0.122 RESID 15 (E): 0.778 -1.365 -1.521 -2.076 0.650 -0.639 RESID 16 (I): -1.059 -0.610 0.477 2.483 1.425 -0.465 RESID 17 (F): -2.779 -0.289 0.971 1.764 -1.662 -0.611 RESID 18 (R): -2.762 0.487 0.308 0.664 1.169 -0.638 RESID 19 (L): 5.031 1.184 1.306 1.866 0.523 1.090 RESID 20 (G): 11.958 ----- -0.206 1.264 ----- 1.160 RESID 21 (Y): -1.726 -0.058 -1.883 1.136 -2.291 0.083 RESID 22 (E): -5.603 0.533 -0.480 0.396 1.765 -0.613 RESID 23 (H): -0.496 0.716 -1.474 -0.187 -0.438 -0.120 RESID 24 (W): 7.446 0.066 -0.183 -0.456 -0.898 -1.939 RESID 25 (A): -1.049 -0.745 -2.316 -0.531 0.107 -0.107 RESID 26 (L): -4.304 0.122 0.170 0.401 1.653 -0.324 RESID 27 (Y): -1.675 0.063 0.099 1.185 0.693 0.769 RESID 28 (I): -3.909 0.057 -0.543 -0.700 -0.037 0.013 RESID 29 (G): ----- ----- ----- -1.065 ----- -0.831 RESID 30 (D): ----- -0.056 -52.371 0.439 0.168 ----- RESID 31 (G): 14.198 ----- 1.317 0.547 ----- 0.313 RESID 32 (Y): 0.502 -0.239 0.183 1.382 0.202 0.062 RESID 33 (V): -4.502 0.181 0.306 -1.734 -1.095 -0.115 RESID 34 (I): -2.477 0.198 -0.692 1.189 1.801 0.203 RESID 35 (H): 0.614 -0.307 -2.399 -0.082 1.643 -0.168 RESID 36 (L): -1.129 -0.247 -2.287 -0.060 -0.678 0.691 RESID 37 (A): -1.422 -0.196 -0.520 -0.562 1.106 -0.804 RESID 39 (P): ----- -0.171 ----- -0.528 -0.421 ----- RESID 41 (E): ----- 0.072 ----- 1.307 3.614 ----- RESID 42 (Y): ----- 0.516 ----- ----- ----- ----- RESID 43 (P): ----- 0.049 ----- -0.481 -0.223 ----- RESID 44 (G): -0.045 ----- -0.049 -0.068 ----- -0.579 RESID 45 (A): -1.033 0.015 -2.732 0.392 -0.276 0.483 RESID 46 (G): -0.054 ----- 1.245 0.381 ----- 0.493 RESID 47 (S): ----- ----- 4.103 2.103 11.341 ----- RESID 48 (S): -0.272 0.009 3.727 -6.669 5.207 -0.524 RESID 49 (S): ----- 0.079 0.062 0.288 0.033 ----- RESID 50 (V): 0.451 0.539 0.411 -1.032 1.189 0.230 RESID 51 (F): ----- -0.056 ----- -0.131 0.343 ----- RESID 52 (S): 1.404 -0.211 0.473 -0.536 -0.579 -0.012 RESID 53 (V): 0.376 -0.214 2.083 0.089 -1.244 0.431 RESID 54 (L): 0.614 0.423 0.513 -0.776 0.513 -0.527 RESID 55 (S): 2.097 0.223 ----- -2.285 0.887 -0.452 RESID 56 (N): ----- 0.180 0.401 -1.325 -0.361 ----- RESID 57 (S): 3.890 0.199 0.157 0.909 -0.973 0.641 RESID 58 (A): 2.865 -0.101 -1.264 -0.088 1.659 0.042 RESID 59 (E): -0.408 -0.066 0.784 -0.631 0.174 0.049 RESID 60 (V): -2.092 0.310 1.679 -0.177 -0.962 -0.472 RESID 61 (K): 1.579 0.214 -0.143 1.401 1.595 0.256 RESID 62 (R): 2.648 0.346 -0.220 -0.632 -0.210 0.249 RESID 63 (E): 1.978 0.312 0.190 -0.122 3.687 -0.161 RESID 64 (R): -0.195 -0.271 0.390 0.142 -0.717 0.534 RESID 65 (L): -1.627 -0.205 0.158 0.341 -0.391 0.327 RESID 66 (E): -0.928 0.066 0.591 0.469 0.494 0.851 RESID 67 (D): -1.065 0.069 ----- -0.384 -0.252 -0.444 RESID 68 (V): 0.818 0.019 -0.085 -1.278 0.184 -0.175 RESID 69 (V): 2.915 -0.740 1.351 1.912 1.314 0.245 RESID 70 (G): -0.192 ----- 0.562 1.461 ----- -0.303 RESID 71 (G): 2.920 ----- 0.407 0.473 ----- 1.049 RESID 72 (C): 0.440 -0.329 0.344 1.847 -1.504 0.070 RESID 73 (C): -1.900 -0.162 -0.731 -0.360 -0.053 -0.351 RESID 74 (Y): 1.082 -0.155 -0.866 -1.314 0.103 -0.189 RESID 75 (R): -1.874 0.096 0.540 -1.329 0.214 0.185 RESID 76 (V): 0.109 0.420 1.049 -0.139 -0.121 -0.124 RESID 77 (N): 1.211 0.040 -1.617 -0.539 -2.424 -0.082 RESID 78 (N): 5.430 0.933 1.654 -2.062 0.126 0.537 RESID 79 (S): 2.467 0.092 ----- 0.379 -0.289 -0.531 RESID 80 (L): -0.438 0.700 -0.800 -1.384 0.084 -0.145 RESID 81 (D): 4.301 0.479 -0.184 0.167 -0.907 0.672 RESID 82 (H): ----- 0.012 -1.617 -0.237 -0.478 ----- RESID 83 (E): -0.122 0.201 -1.871 -1.761 2.739 -0.806 RESID 84 (Y): 5.750 0.082 -1.864 -3.000 2.164 0.538 RESID 85 (Q): -4.153 0.064 0.617 -0.463 0.400 0.261 RESID 86 (P): ----- -0.061 0.821 0.522 1.422 ----- RESID 87 (R): -2.378 0.053 ----- 0.920 0.005 0.677 RESID 88 (P): ----- -0.001 ----- 0.493 -0.101 ----- RESID 89 (V): -0.501 -0.126 -1.068 1.653 -0.116 0.128 RESID 90 (E): -2.550 -0.062 0.428 -0.138 -0.231 0.448 RESID 91 (V): 1.420 -0.027 0.559 -0.552 0.686 -0.403 RESID 92 (I): 0.421 -0.630 -0.825 1.392 0.526 0.749 RESID 93 (I): -4.695 -0.104 -0.325 0.300 0.395 -0.188 RESID 94 (S): -0.111 0.079 0.371 0.656 ----- -0.558 RESID 95 (S): 0.070 0.085 0.491 0.806 -0.043 0.188 RESID 96 (A): ----- -0.217 0.026 -0.241 1.318 -0.101 RESID 97 (K): -2.207 -0.245 0.836 1.109 0.152 0.185 RESID 98 (E): -0.696 -0.056 -0.376 0.267 -0.088 -0.458 RESID 99 (M): -1.815 0.089 -1.456 -0.184 0.298 -0.820 RESID 100 (V): 0.186 -0.450 0.599 1.259 -0.308 -0.678 RESID 101 (G): 0.123 ----- 0.554 -0.330 ----- 0.130 RESID 102 (Q): -1.317 -0.273 -0.522 1.519 -0.811 0.022 RESID 103 (K): -2.234 -0.085 0.562 -0.713 -0.650 -0.174 RESID 104 (M): 1.767 -0.170 0.353 -0.982 0.169 -0.356 RESID 105 (K): 0.832 -0.159 0.379 0.796 -0.279 -0.238 RESID 106 (Y): ----- ----- ----- -0.660 -0.371 ----- RESID 107 (S): 3.199 0.036 5.229 -1.914 9.865 0.803 RESID 108 (I): ----- -0.018 ----- -0.821 0.055 ----- RESID 109 (V): ----- 0.420 ----- -3.281 1.385 ----- RESID 110 (S): ----- 0.227 -2.630 -2.214 0.993 -0.037 RESID 111 (R): -0.931 -0.031 -3.158 -2.283 0.784 0.387 RESID 112 (N): 2.709 0.070 -2.261 -0.774 0.141 -0.419 RESID 113 (C): ----- 0.166 -0.428 -3.223 -0.582 -1.487 RESID 114 (E): 3.841 -0.538 -0.537 -1.178 0.426 -0.964 RESID 115 (H): -0.871 0.268 0.132 -1.234 0.733 -0.769 RESID 116 (F): -3.407 0.381 ----- 0.066 0.724 -0.024 RESID 117 (V): -6.565 0.866 0.460 -0.829 -0.369 -1.079 RESID 118 (T): -0.594 0.223 1.737 -0.908 0.023 0.161 RESID 119 (Q): 1.038 -0.115 ----- 0.019 -0.567 0.405 RESID 120 (L): 0.052 -0.217 -0.499 0.390 0.389 -0.552 RESID 121 (R): 0.338 -0.323 -2.856 3.293 0.203 -0.226 RESID 122 (Y): -9.642 0.315 -0.698 -0.096 1.693 -0.405 RESID 123 (G): 4.170 ----- -2.829 -0.468 ----- -0.593 RESID 124 (K): 0.043 -0.080 -0.924 0.241 0.409 0.140 DATA CS_STAT_INFO N RMS: 3.270 ppm Count: 95 Average Difference: -0.085 +/- 3.286 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 122 Average Difference: -0.051 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 5.476 ppm Count: 98 Average Difference: 0.665 +/- 5.463 ppm DATA CS_STAT_INFO CA RMS: 1.340 ppm Count: 116 Average Difference: 0.131 +/- 1.339 ppm DATA CS_STAT_INFO CB RMS: 1.883 ppm Count: 105 Average Difference: -0.414 +/- 1.845 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 99 Average Difference: 0.054 +/- 0.562 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 6 (Q): HA 4.299 4.299 4.490 -0.191 RESID 6 (Q): CA 55.174 55.174 54.989 0.185 RESID 6 (Q): CB 29.776 29.776 30.204 -0.428 RESID 7 (E): N 124.232 124.232 120.491 3.741 RESID 7 (E): HA 4.497 4.497 4.708 -0.211 RESID 7 (E): C 174.079 174.079 174.241 -0.162 RESID 7 (E): CA 53.950 53.950 52.974 0.976 RESID 7 (E): CB 29.912 29.912 31.821 -1.909 RESID 7 (E): H 8.346 8.346 8.560 -0.214 RESID 8 (P): HA 4.360 4.360 4.349 0.011 RESID 8 (P): CA 62.398 62.398 62.641 -0.243 RESID 8 (P): CB 31.400 31.400 31.791 -0.391 RESID 9 (K): N 122.291 122.291 120.088 2.203 RESID 9 (K): HA 4.886 4.886 4.629 0.257 RESID 9 (K): C 174.180 174.180 174.986 -0.806 RESID 9 (K): CA 53.070 53.070 52.332 0.738 RESID 9 (K): CB 32.224 32.224 33.239 -1.015 RESID 9 (K): H 9.360 9.360 8.228 1.132 RESID 10 (P): HA 3.910 3.910 4.812 -0.902 RESID 10 (P): CA 64.534 64.534 63.595 0.939 RESID 10 (P): CB 31.263 31.263 31.749 -0.486 RESID 11 (G): N 112.911 112.911 114.974 -2.063 RESID 11 (G): C 172.156 172.156 174.398 -2.242 RESID 11 (G): CA 44.963 44.963 45.287 -0.324 RESID 11 (G): H 9.370 9.370 9.136 0.234 RESID 12 (D): N 120.534 120.534 121.059 -0.525 RESID 12 (D): HA 4.870 4.870 4.979 -0.109 RESID 12 (D): C 175.879 175.879 175.107 0.772 RESID 12 (D): CA 55.120 55.120 54.313 0.807 RESID 12 (D): CB 42.845 42.845 42.990 -0.145 RESID 12 (D): H 8.280 8.280 7.776 0.504 RESID 13 (L): N 119.585 119.585 114.923 4.662 RESID 13 (L): HA 4.968 4.968 5.544 -0.576 RESID 13 (L): C 176.156 176.156 175.832 0.324 RESID 13 (L): CA 53.900 53.900 53.443 0.457 RESID 13 (L): CB 41.246 41.246 44.959 -3.713 RESID 13 (L): H 9.084 9.084 8.338 0.746 RESID 14 (I): N 121.397 121.397 120.235 1.162 RESID 14 (I): HA 4.610 4.610 5.038 -0.428 RESID 14 (I): C 172.370 172.370 174.879 -2.509 RESID 14 (I): CA 57.992 57.992 60.460 -2.468 RESID 14 (I): CB 39.097 39.097 41.552 -2.455 RESID 14 (I): H 9.220 9.220 9.308 -0.088 RESID 15 (E): N 129.258 129.258 127.824 1.434 RESID 15 (E): HA 3.246 3.246 4.472 -1.226 RESID 15 (E): C 173.896 173.896 175.260 -1.364 RESID 15 (E): CA 54.323 54.323 55.230 -0.907 RESID 15 (E): CB 31.698 31.698 30.979 0.719 RESID 15 (E): H 8.630 8.630 9.090 -0.460 RESID 16 (I): N 125.034 125.034 126.321 -1.287 RESID 16 (I): HA 4.120 4.120 4.635 -0.515 RESID 16 (I): C 175.452 175.452 175.083 0.369 RESID 16 (I): CA 60.500 60.500 60.239 0.262 RESID 16 (I): CB 40.200 40.200 39.961 0.240 RESID 16 (I): H 8.568 8.568 9.067 -0.499 RESID 17 (F): N 126.755 126.755 128.624 -1.869 RESID 17 (F): HA 4.510 4.510 4.708 -0.198 RESID 17 (F): C 175.487 175.487 175.489 -0.002 RESID 17 (F): CA 58.939 58.939 57.455 1.484 RESID 17 (F): CB 37.610 37.610 36.682 0.928 RESID 17 (F): H 8.505 8.505 9.284 -0.779 RESID 18 (R): N 124.386 124.386 120.904 3.482 RESID 18 (R): HA 4.630 4.630 4.017 0.613 RESID 18 (R): C 175.244 175.244 176.362 -1.118 RESID 18 (R): CA 54.482 54.482 59.014 -4.532 RESID 18 (R): CB 30.206 30.206 30.765 -0.559 RESID 18 (R): H 7.699 7.699 7.988 -0.289 RESID 19 (L): N 121.271 121.271 116.649 4.622 RESID 19 (L): HA 4.440 4.440 4.255 0.185 RESID 19 (L): C 176.337 176.337 178.357 -2.020 RESID 19 (L): CA 56.400 56.400 54.149 2.251 RESID 19 (L): CB 40.296 40.296 42.343 -2.047 RESID 19 (L): H 8.158 8.158 7.551 0.607 RESID 20 (G): N 115.594 115.594 108.310 7.284 RESID 20 (G): C 173.438 173.438 173.800 -0.362 RESID 20 (G): CA 45.870 45.870 45.438 0.432 RESID 20 (G): H 8.679 8.679 8.364 0.315 RESID 21 (Y): N 115.815 115.815 114.731 1.084 RESID 21 (Y): HA 4.760 4.760 4.655 0.105 RESID 21 (Y): C 171.973 171.973 172.935 -0.962 RESID 21 (Y): CA 56.800 56.800 57.081 -0.281 RESID 21 (Y): CB 38.520 38.520 39.267 -0.747 RESID 21 (Y): H 7.430 7.430 7.335 0.095 RESID 22 (E): N 116.614 116.614 121.185 -4.571 RESID 22 (E): HA 5.170 5.170 5.235 -0.065 RESID 22 (E): C 175.269 175.269 176.017 -0.748 RESID 22 (E): CA 56.190 56.190 54.686 1.504 RESID 22 (E): CB 32.082 32.082 32.557 -0.475 RESID 22 (E): H 8.240 8.240 8.495 -0.255 RESID 23 (H): N 122.075 122.075 116.612 5.463 RESID 23 (H): HA 5.580 5.580 4.795 0.785 RESID 23 (H): C 172.584 172.584 173.193 -0.609 RESID 23 (H): CA 54.300 54.300 54.126 0.174 RESID 23 (H): CB 34.388 34.388 32.577 1.811 RESID 23 (H): H 8.945 8.945 8.955 -0.010 RESID 24 (W): N 124.449 124.449 120.611 3.838 RESID 24 (W): HA 5.690 5.690 5.524 0.166 RESID 24 (W): C 174.597 174.597 175.536 -0.939 RESID 24 (W): CA 55.705 55.705 56.078 -0.373 RESID 24 (W): CB 33.377 33.377 32.620 0.757 RESID 24 (W): H 6.819 6.819 8.690 -1.871 RESID 25 (A): N 121.132 121.132 122.488 -1.356 RESID 25 (A): HA 4.876 4.876 5.543 -0.667 RESID 25 (A): C 173.041 173.041 175.106 -2.065 RESID 25 (A): CA 50.281 50.281 50.945 -0.664 RESID 25 (A): CB 22.953 22.953 23.160 -0.207 RESID 25 (A): H 9.340 9.340 9.415 -0.075 RESID 26 (L): N 122.445 122.445 124.734 -2.289 RESID 26 (L): HA 5.260 5.260 5.090 0.170 RESID 26 (L): C 175.848 175.848 175.479 0.369 RESID 26 (L): CA 53.365 53.365 52.895 0.471 RESID 26 (L): CB 45.343 45.343 44.128 1.215 RESID 26 (L): H 8.850 8.850 9.134 -0.284 RESID 27 (Y): N 127.978 127.978 129.846 -1.868 RESID 27 (Y): HA 4.770 4.770 4.831 -0.061 RESID 27 (Y): C 175.848 175.848 176.001 -0.153 RESID 27 (Y): CA 59.641 59.641 57.665 1.976 RESID 27 (Y): CB 38.670 38.670 37.236 1.434 RESID 27 (Y): H 9.747 9.747 8.839 0.908 RESID 28 (I): N 119.679 119.679 122.265 -2.586 RESID 28 (I): HA 4.557 4.557 4.110 0.447 RESID 28 (I): C 174.750 174.750 175.483 -0.733 RESID 28 (I): CA 60.519 60.519 62.117 -1.597 RESID 28 (I): CB 38.900 38.900 38.242 0.658 RESID 28 (I): H 8.207 8.207 7.723 0.484 RESID 29 (G): CA 44.000 44.000 44.288 -0.288 RESID 29 (G): H 6.600 6.600 7.257 -0.657 RESID 30 (D): HA 4.433 4.433 4.357 0.076 RESID 30 (D): C 124.898 124.898 176.827 -51.929 RESID 30 (D): CA 55.640 55.640 54.292 1.348 RESID 30 (D): CB 40.253 40.253 39.373 0.880 RESID 31 (G): N 124.953 124.953 111.825 13.128 RESID 31 (G): C 174.597 174.597 173.095 1.502 RESID 31 (G): CA 45.538 45.538 44.818 0.720 RESID 31 (G): H 8.123 8.123 7.757 0.366 RESID 32 (Y): N 120.143 120.143 122.189 -2.046 RESID 32 (Y): HA 4.930 4.930 5.047 -0.117 RESID 32 (Y): C 174.689 174.689 175.143 -0.454 RESID 32 (Y): CA 58.737 58.737 58.252 0.485 RESID 32 (Y): CB 42.026 42.026 40.255 1.771 RESID 32 (Y): H 7.840 7.840 7.063 0.777 RESID 33 (V): N 110.190 110.190 115.335 -5.145 RESID 33 (V): HA 5.460 5.460 5.339 0.121 RESID 33 (V): C 174.689 174.689 174.671 0.018 RESID 33 (V): CA 57.301 57.301 59.219 -1.918 RESID 33 (V): CB 35.157 35.157 36.176 -1.019 RESID 33 (V): H 9.250 9.250 9.403 -0.153 RESID 34 (I): N 119.366 119.366 123.075 -3.709 RESID 34 (I): HA 5.576 5.576 5.353 0.223 RESID 34 (I): C 174.666 174.666 175.478 -0.812 RESID 34 (I): CA 60.173 60.173 58.510 1.663 RESID 34 (I): CB 41.065 41.065 38.160 2.905 RESID 34 (I): H 9.086 9.086 8.910 0.176 RESID 35 (H): N 123.066 123.066 123.732 -0.666 RESID 35 (H): HA 5.150 5.150 5.492 -0.342 RESID 35 (H): C 170.661 170.661 173.197 -2.536 RESID 35 (H): CA 54.110 54.110 53.686 0.424 RESID 35 (H): CB 34.940 34.940 33.484 1.456 RESID 35 (H): H 9.120 9.120 9.374 -0.254 RESID 36 (L): N 123.412 123.412 124.165 -0.753 RESID 36 (L): HA 4.130 4.130 4.510 -0.380 RESID 36 (L): C 172.919 172.919 175.074 -2.155 RESID 36 (L): CA 53.844 53.844 53.488 0.356 RESID 36 (L): CB 41.876 41.876 43.333 -1.457 RESID 36 (L): H 8.970 8.970 7.976 0.994 RESID 37 (A): N 129.220 129.220 130.859 -1.639 RESID 37 (A): HA 4.380 4.380 4.767 -0.387 RESID 37 (A): C 174.536 174.536 175.058 -0.522 RESID 37 (A): CA 49.536 49.536 49.728 -0.192 RESID 37 (A): CB 19.500 19.500 18.576 0.924 RESID 37 (A): H 8.106 8.106 8.980 -0.874 RESID 39 (P): HA 4.390 4.390 4.458 -0.068 RESID 39 (P): CA 63.000 63.000 63.681 -0.681 RESID 39 (P): CB 32.000 32.000 32.665 -0.665 RESID 41 (E): HA 4.270 4.270 4.559 -0.289 RESID 41 (E): CA 56.245 56.245 55.191 1.054 RESID 41 (E): CB 30.514 30.514 30.764 -0.249 RESID 42 (Y): HA 4.799 4.799 4.482 0.317 RESID 43 (P): HA 4.420 4.420 4.204 0.216 RESID 43 (P): CA 63.480 63.480 64.135 -0.655 RESID 43 (P): CB 31.800 31.800 31.761 0.039 RESID 44 (G): N 109.025 109.025 104.481 4.544 RESID 44 (G): C 173.926 173.926 174.410 -0.484 RESID 44 (G): CA 45.069 45.069 43.734 1.335 RESID 44 (G): H 8.020 8.020 6.554 1.466 RESID 45 (A): N 123.500 123.500 119.775 3.725 RESID 45 (A): HA 4.327 4.327 3.945 0.382 RESID 45 (A): C 173.962 173.962 177.213 -3.251 RESID 45 (A): CA 52.800 52.800 52.591 0.209 RESID 45 (A): CB 19.470 19.470 17.123 2.347 RESID 45 (A): H 8.100 8.100 7.364 0.736 RESID 46 (G): N 108.126 108.126 103.037 5.089 RESID 46 (G): C 174.292 174.292 174.356 -0.064 RESID 46 (G): CA 45.293 45.293 44.549 0.744 RESID 46 (G): H 8.420 8.420 8.571 -0.151 RESID 47 (S): C 178.417 178.417 175.886 2.531 RESID 47 (S): CA 59.694 59.694 57.145 2.549 RESID 47 (S): CB 75.808 75.808 64.538 11.270 RESID 48 (S): N 117.944 117.944 120.607 -2.663 RESID 48 (S): HA 4.267 4.267 4.014 0.253 RESID 48 (S): C 178.417 178.417 175.189 3.228 RESID 48 (S): CA 53.259 53.259 60.572 -7.314 RESID 48 (S): CB 68.612 68.612 62.833 5.779 RESID 48 (S): H 8.074 8.074 8.860 -0.786 RESID 49 (S): HA 4.456 4.456 4.405 0.051 RESID 49 (S): C 174.628 174.628 174.373 0.255 RESID 49 (S): CA 58.530 58.530 59.011 -0.481 RESID 49 (S): CB 63.582 63.582 63.627 -0.045 RESID 50 (V): N 120.507 120.507 118.939 1.568 RESID 50 (V): HA 4.059 4.059 4.156 -0.097 RESID 50 (V): C 175.818 175.818 173.344 2.474 RESID 50 (V): CA 62.700 62.700 62.543 0.157 RESID 50 (V): CB 32.416 32.416 34.525 -2.109 RESID 50 (V): H 7.924 7.924 7.361 0.563 RESID 51 (F): HA 4.630 4.630 4.872 -0.242 RESID 51 (F): CA 57.939 57.939 58.011 -0.072 RESID 51 (F): CB 39.470 39.470 39.999 -0.529 RESID 52 (S): N 116.798 116.798 115.283 1.515 RESID 52 (S): HA 4.436 4.436 4.529 -0.093 RESID 52 (S): C 174.445 174.445 173.907 0.538 RESID 52 (S): CA 58.311 58.311 58.236 0.076 RESID 52 (S): CB 63.889 63.889 64.198 -0.309 RESID 52 (S): H 8.029 8.029 7.901 0.128 RESID 53 (V): N 120.917 120.917 124.495 -3.578 RESID 53 (V): HA 4.093 4.093 4.209 -0.116 RESID 53 (V): C 176.184 176.184 175.051 1.133 RESID 53 (V): CA 62.725 62.725 61.748 0.977 RESID 53 (V): CB 32.416 32.416 32.913 -0.496 RESID 53 (V): H 8.013 8.013 8.122 -0.109 RESID 54 (L): N 123.756 123.756 125.495 -1.739 RESID 54 (L): HA 4.380 4.380 4.321 0.059 RESID 54 (L): C 177.313 177.313 177.133 0.180 RESID 54 (L): CA 55.287 55.287 55.536 -0.249 RESID 54 (L): CB 42.172 42.172 42.151 0.021 RESID 54 (L): H 8.118 8.118 8.557 -0.439 RESID 55 (S): N 115.595 115.595 113.637 1.958 RESID 55 (S): HA 4.467 4.467 4.798 -0.331 RESID 55 (S): CA 58.365 58.365 57.360 1.005 RESID 55 (S): CB 63.793 63.793 64.524 -0.731 RESID 55 (S): H 8.113 8.113 7.751 0.362 RESID 56 (N): HA 4.900 4.900 4.894 0.006 RESID 56 (N): C 174.781 174.781 173.125 1.656 RESID 56 (N): CA 52.900 52.900 52.414 0.486 RESID 56 (N): CB 39.200 39.200 40.684 -1.484 RESID 57 (S): N 115.099 115.099 115.378 -0.279 RESID 57 (S): HA 4.710 4.710 4.668 0.042 RESID 57 (S): C 172.919 172.919 173.291 -0.372 RESID 57 (S): CA 58.311 58.311 57.230 1.081 RESID 57 (S): CB 64.754 64.754 65.840 -1.086 RESID 57 (S): H 8.090 8.090 8.201 -0.111 RESID 58 (A): N 125.210 125.210 124.306 0.904 RESID 58 (A): HA 4.513 4.513 4.573 -0.060 RESID 58 (A): C 174.658 174.658 175.908 -1.250 RESID 58 (A): CA 51.079 51.079 51.118 -0.039 RESID 58 (A): CB 22.377 22.377 20.708 1.669 RESID 58 (A): H 8.550 8.550 8.699 -0.149 RESID 59 (E): N 120.283 120.283 121.653 -1.370 RESID 59 (E): HA 5.033 5.033 5.079 -0.046 RESID 59 (E): C 176.123 176.123 174.935 1.188 RESID 59 (E): CA 53.884 53.884 55.120 -1.236 RESID 59 (E): CB 34.292 34.292 34.303 -0.011 RESID 59 (E): H 8.145 8.145 8.358 -0.213 RESID 60 (V): N 125.217 125.217 126.485 -1.268 RESID 60 (V): HA 4.330 4.330 4.207 0.123 RESID 60 (V): C 176.733 176.733 175.359 1.374 RESID 60 (V): CA 62.678 62.678 61.993 0.685 RESID 60 (V): CB 30.670 30.670 31.019 -0.349 RESID 60 (V): H 8.509 8.509 8.957 -0.448 RESID 61 (K): N 129.209 129.209 126.670 2.539 RESID 61 (K): HA 4.900 4.900 4.686 0.214 RESID 61 (K): C 174.109 174.109 174.476 -0.367 RESID 61 (K): CA 55.392 55.392 54.263 1.129 RESID 61 (K): CB 37.944 37.944 36.610 1.334 RESID 61 (K): H 9.070 9.070 8.756 0.314 RESID 62 (R): N 123.674 123.674 122.969 0.705 RESID 62 (R): HA 5.690 5.690 5.324 0.366 RESID 62 (R): C 175.757 175.757 175.620 0.137 RESID 62 (R): CA 54.323 54.323 55.423 -1.100 RESID 62 (R): CB 32.082 32.082 31.928 0.154 RESID 62 (R): H 8.811 8.811 8.581 0.230 RESID 63 (E): N 124.876 124.876 125.774 -0.898 RESID 63 (E): HA 4.990 4.990 4.691 0.299 RESID 63 (E): C 174.536 174.536 174.093 0.443 RESID 63 (E): CA 54.754 54.754 55.200 -0.445 RESID 63 (E): CB 36.983 36.983 33.277 3.706 RESID 63 (E): H 8.985 8.985 9.175 -0.190 RESID 64 (R): N 121.803 121.803 120.448 1.355 RESID 64 (R): HA 3.937 3.937 4.731 -0.794 RESID 64 (R): C 177.801 177.801 177.334 0.467 RESID 64 (R): CA 56.822 56.822 55.714 1.108 RESID 64 (R): CB 29.488 29.488 30.799 -1.311 RESID 64 (R): H 9.280 9.280 8.658 0.622 RESID 65 (L): N 124.627 124.627 126.344 -1.717 RESID 65 (L): HA 3.560 3.560 3.848 -0.288 RESID 65 (L): C 177.649 177.649 177.448 0.201 RESID 65 (L): CA 58.950 58.950 58.794 0.156 RESID 65 (L): CB 41.595 41.595 42.131 -0.536 RESID 65 (L): H 8.840 8.840 8.853 -0.013 RESID 66 (E): N 115.380 115.380 116.027 -0.647 RESID 66 (E): HA 3.840 3.840 3.853 -0.013 RESID 66 (E): C 178.534 178.534 178.368 0.166 RESID 66 (E): CA 59.481 59.481 59.078 0.404 RESID 66 (E): CB 29.103 29.103 28.682 0.421 RESID 66 (E): H 9.411 9.411 8.750 0.661 RESID 67 (D): N 118.581 118.581 120.318 -1.737 RESID 67 (D): HA 4.460 4.460 4.507 -0.047 RESID 67 (D): CA 56.503 56.503 56.745 -0.242 RESID 67 (D): CB 40.592 40.592 41.196 -0.604 RESID 67 (D): H 6.829 6.829 7.622 -0.793 RESID 68 (V): N 119.976 119.976 120.772 -0.796 RESID 68 (V): HA 3.640 3.640 3.567 0.073 RESID 68 (V): C 177.618 177.618 177.847 -0.229 RESID 68 (V): CA 65.070 65.070 66.548 -1.478 RESID 68 (V): CB 32.082 32.082 31.513 0.569 RESID 68 (V): H 7.410 7.410 8.185 -0.775 RESID 69 (V): N 116.944 116.944 116.678 0.266 RESID 69 (V): HA 3.520 3.520 3.742 -0.222 RESID 69 (V): C 178.412 178.412 177.399 1.013 RESID 69 (V): CA 65.337 65.337 64.974 0.363 RESID 69 (V): CB 32.036 32.036 31.888 0.148 RESID 69 (V): H 8.270 8.270 8.393 -0.123 RESID 70 (G): N 107.728 107.728 108.039 -0.311 RESID 70 (G): C 175.604 175.604 175.358 0.246 RESID 70 (G): CA 47.409 47.409 46.633 0.777 RESID 70 (G): H 7.410 7.410 8.015 -0.605 RESID 71 (G): N 110.879 110.879 110.991 -0.112 RESID 71 (G): C 174.597 174.597 175.268 -0.671 RESID 71 (G): CA 45.176 45.176 44.564 0.612 RESID 71 (G): H 8.850 8.850 8.522 0.328 RESID 72 (C): N 118.581 118.581 119.060 -0.479 RESID 72 (C): HA 4.510 4.510 4.420 0.090 RESID 72 (C): C 174.262 174.262 175.071 -0.809 RESID 72 (C): CA 60.013 60.013 59.860 0.153 RESID 72 (C): CB 29.295 29.295 29.098 0.197 RESID 72 (C): H 7.643 7.643 7.872 -0.229 RESID 73 (C): N 120.200 120.200 120.961 -0.761 RESID 73 (C): HA 4.534 4.534 4.703 -0.169 RESID 73 (C): C 173.377 173.377 173.489 -0.112 RESID 73 (C): CA 59.588 59.588 59.495 0.093 RESID 73 (C): CB 28.046 28.046 28.570 -0.524 RESID 73 (C): H 9.000 9.000 9.036 -0.036 RESID 74 (Y): N 119.073 119.073 116.861 2.212 RESID 74 (Y): HA 5.590 5.590 5.695 -0.105 RESID 74 (Y): C 173.177 173.177 173.329 -0.152 RESID 74 (Y): CA 55.286 55.286 56.304 -1.018 RESID 74 (Y): CB 41.876 41.876 41.800 0.076 RESID 74 (Y): H 8.145 8.145 8.042 0.103 RESID 75 (R): N 115.555 115.555 120.700 -5.145 RESID 75 (R): HA 4.630 4.630 4.729 -0.099 RESID 75 (R): C 174.323 174.323 174.819 -0.496 RESID 75 (R): CA 53.850 53.850 54.460 -0.610 RESID 75 (R): CB 33.100 33.100 34.915 -1.815 RESID 75 (R): H 9.010 9.010 8.917 0.093 RESID 76 (V): N 123.081 123.081 125.373 -2.292 RESID 76 (V): HA 4.559 4.559 4.373 0.186 RESID 76 (V): C 176.794 176.794 176.122 0.672 RESID 76 (V): CA 62.885 62.885 63.824 -0.939 RESID 76 (V): CB 32.178 32.178 32.289 -0.111 RESID 76 (V): H 8.516 8.516 8.626 -0.110 RESID 77 (N): N 125.850 125.850 125.399 0.451 RESID 77 (N): HA 4.870 4.870 5.004 -0.134 RESID 77 (N): C 173.420 173.420 174.015 -0.595 RESID 77 (N): CA 52.036 52.036 53.504 -1.468 RESID 77 (N): CB 38.520 38.520 39.930 -1.410 RESID 77 (N): H 8.830 8.830 9.278 -0.448 RESID 78 (N): N 124.122 124.122 122.914 1.208 RESID 78 (N): HA 5.340 5.340 4.727 0.613 RESID 78 (N): C 178.320 178.320 175.999 2.321 RESID 78 (N): CA 51.974 51.974 51.256 0.718 RESID 78 (N): CB 37.070 37.070 37.253 -0.183 RESID 78 (N): H 8.674 8.674 8.823 -0.149 RESID 79 (S): N 117.790 117.790 117.995 -0.205 RESID 79 (S): HA 4.130 4.130 3.146 0.984 RESID 79 (S): CA 62.100 62.100 61.319 0.781 RESID 79 (S): CB 63.000 63.000 62.590 0.409 RESID 79 (S): H 8.120 8.120 8.031 0.089 RESID 80 (L): N 121.409 121.409 121.575 -0.166 RESID 80 (L): HA 4.470 4.470 3.787 0.683 RESID 80 (L): C 177.679 177.679 177.952 -0.273 RESID 80 (L): CA 55.759 55.759 56.983 -1.224 RESID 80 (L): CB 41.500 41.500 41.644 -0.144 RESID 80 (L): H 7.995 7.995 7.857 0.138 RESID 81 (D): N 121.703 121.703 118.673 3.030 RESID 81 (D): HA 5.126 5.126 4.387 0.739 RESID 81 (D): C 176.794 176.794 177.762 -0.968 RESID 81 (D): CA 56.400 56.400 57.503 -1.103 RESID 81 (D): CB 40.250 40.250 41.188 -0.938 RESID 81 (D): H 8.343 8.343 7.569 0.774 RESID 82 (H): HA 4.460 4.460 4.582 -0.122 RESID 82 (H): C 175.269 175.269 177.165 -1.896 RESID 82 (H): CA 57.900 57.900 56.906 0.994 RESID 82 (H): CB 29.766 29.766 29.207 0.559 RESID 83 (E): N 118.678 118.678 118.708 -0.030 RESID 83 (E): HA 4.160 4.160 3.957 0.203 RESID 83 (E): C 174.903 174.903 176.333 -1.430 RESID 83 (E): CA 56.800 56.800 58.345 -1.545 RESID 83 (E): CB 32.563 32.563 29.450 3.114 RESID 83 (E): H 7.480 7.480 7.945 -0.465 RESID 84 (Y): N 119.069 119.069 113.764 5.305 RESID 84 (Y): HA 4.730 4.730 4.721 0.009 RESID 84 (Y): C 173.346 173.346 175.401 -2.055 RESID 84 (Y): CA 55.095 55.095 58.181 -3.087 RESID 84 (Y): CB 41.449 41.449 39.781 1.668 RESID 84 (Y): H 8.207 8.207 7.356 0.851 RESID 85 (Q): N 119.850 119.850 120.680 -0.830 RESID 85 (Q): HA 4.792 4.792 5.003 -0.211 RESID 85 (Q): C 175.238 175.238 174.225 1.013 RESID 85 (Q): CA 53.100 53.100 52.553 0.547 RESID 85 (Q): CB 29.488 29.488 29.866 -0.378 RESID 85 (Q): H 8.388 8.388 8.200 0.188 RESID 86 (P): HA 4.440 4.440 4.675 -0.235 RESID 86 (P): C 176.916 176.916 176.118 0.798 RESID 86 (P): CA 62.600 62.600 62.209 0.391 RESID 86 (P): CB 31.648 31.648 30.613 1.035 RESID 87 (R): N 120.985 120.985 122.640 -1.655 RESID 87 (R): HA 4.410 4.410 4.338 0.072 RESID 87 (R): CA 55.600 55.600 54.843 0.757 RESID 87 (R): CB 30.670 30.670 29.779 0.891 RESID 87 (R): H 8.271 8.271 7.610 0.661 RESID 88 (P): HA 4.470 4.470 4.531 -0.061 RESID 88 (P): CA 63.200 63.200 62.808 0.392 RESID 88 (P): CB 32.270 32.270 31.634 0.636 RESID 89 (V): N 125.533 125.533 126.980 -1.447 RESID 89 (V): HA 3.490 3.490 3.616 -0.126 RESID 89 (V): C 176.733 176.733 177.760 -1.027 RESID 89 (V): CA 67.473 67.473 65.799 1.673 RESID 89 (V): CB 31.700 31.700 31.668 0.032 RESID 89 (V): H 8.708 8.708 8.299 0.409 RESID 90 (E): N 117.208 117.208 119.660 -2.452 RESID 90 (E): HA 4.010 4.010 3.976 0.034 RESID 90 (E): C 179.510 179.510 178.929 0.581 RESID 90 (E): CA 59.800 59.800 59.599 0.201 RESID 90 (E): CB 28.719 28.719 29.394 -0.675 RESID 90 (E): H 9.360 9.360 8.829 0.531 RESID 91 (V): N 119.850 119.850 119.775 0.075 RESID 91 (V): HA 3.840 3.840 3.755 0.085 RESID 91 (V): C 178.381 178.381 177.807 0.574 RESID 91 (V): CA 64.906 64.906 66.060 -1.154 RESID 91 (V): CB 31.890 31.890 31.684 0.206 RESID 91 (V): H 7.137 7.137 7.819 -0.682 RESID 92 (I): N 122.443 122.443 121.645 0.798 RESID 92 (I): HA 3.300 3.300 3.742 -0.442 RESID 92 (I): C 177.766 177.766 178.465 -0.699 RESID 92 (I): CA 66.448 66.448 65.483 0.965 RESID 92 (I): CB 38.663 38.663 38.081 0.582 RESID 92 (I): H 8.010 8.010 7.269 0.741 RESID 93 (I): N 115.255 115.255 120.388 -5.133 RESID 93 (I): HA 3.514 3.514 3.548 -0.034 RESID 93 (I): C 177.984 177.984 178.050 -0.066 RESID 93 (I): CA 64.959 64.959 65.865 -0.906 RESID 93 (I): CB 36.933 36.933 37.537 -0.604 RESID 93 (I): H 8.310 8.310 8.003 0.307 RESID 94 (S): N 115.268 115.268 115.812 -0.544 RESID 94 (S): HA 4.120 4.120 4.151 -0.031 RESID 94 (S): C 176.886 176.886 176.750 0.136 RESID 94 (S): CA 62.300 62.300 62.281 0.019 RESID 94 (S): H 7.929 7.929 8.262 -0.333 RESID 95 (S): N 117.795 117.795 118.960 -1.165 RESID 95 (S): HA 4.218 4.218 4.130 0.088 RESID 95 (S): C 176.886 176.886 176.276 0.610 RESID 95 (S): CA 62.100 62.100 61.571 0.529 RESID 95 (S): CB 63.000 63.000 63.123 -0.123 RESID 95 (S): H 8.160 8.160 8.204 -0.044 RESID 96 (A): HA 3.900 3.900 4.085 -0.185 RESID 96 (A): C 179.510 179.510 179.097 0.413 RESID 96 (A): CA 55.120 55.120 55.408 -0.288 RESID 96 (A): CB 19.686 19.686 18.316 1.370 RESID 96 (A): H 8.106 8.106 8.211 -0.105 RESID 97 (K): N 115.846 115.846 117.870 -2.024 RESID 97 (K): HA 3.800 3.800 4.070 -0.270 RESID 97 (K): C 179.711 179.711 178.574 1.137 RESID 97 (K): CA 60.226 60.226 58.833 1.393 RESID 97 (K): CB 32.563 32.563 32.314 0.249 RESID 97 (K): H 8.240 8.240 7.856 0.384 RESID 98 (E): N 117.018 117.018 117.692 -0.674 RESID 98 (E): HA 4.140 4.140 4.220 -0.080 RESID 98 (E): C 177.313 177.313 177.535 -0.222 RESID 98 (E): CA 58.099 58.099 58.094 0.005 RESID 98 (E): CB 29.918 29.918 30.351 -0.433 RESID 98 (E): H 7.500 7.500 7.654 -0.154 RESID 99 (M): N 114.669 114.669 116.826 -2.157 RESID 99 (M): HA 4.520 4.520 4.422 0.098 RESID 99 (M): C 175.909 175.909 177.228 -1.319 RESID 99 (M): CA 55.049 55.049 55.507 -0.458 RESID 99 (M): CB 33.716 33.716 33.350 0.366 RESID 99 (M): H 7.380 7.380 8.173 -0.793 RESID 100 (V): N 119.167 119.167 119.089 0.078 RESID 100 (V): HA 3.250 3.250 3.704 -0.454 RESID 100 (V): C 177.038 177.038 175.999 1.039 RESID 100 (V): CA 65.916 65.916 65.170 0.746 RESID 100 (V): CB 31.410 31.410 31.931 -0.521 RESID 100 (V): H 7.060 7.060 8.011 -0.951 RESID 101 (G): N 116.705 116.705 116.338 0.367 RESID 101 (G): C 174.750 174.750 174.430 0.320 RESID 101 (G): CA 44.431 44.431 44.699 -0.268 RESID 101 (G): H 8.971 8.971 8.644 0.327 RESID 102 (Q): N 120.004 120.004 121.167 -1.163 RESID 102 (Q): HA 4.208 4.208 4.340 -0.132 RESID 102 (Q): C 174.994 174.994 175.234 -0.240 RESID 102 (Q): CA 56.663 56.663 56.133 0.530 RESID 102 (Q): CB 29.000 29.000 29.780 -0.780 RESID 102 (Q): H 8.120 8.120 8.038 0.082 RESID 103 (K): N 120.534 120.534 122.618 -2.084 RESID 103 (K): HA 5.220 5.220 5.166 0.054 RESID 103 (K): C 176.733 176.733 175.795 0.938 RESID 103 (K): CA 54.642 54.642 55.071 -0.429 RESID 103 (K): CB 34.196 34.196 35.550 -1.354 RESID 103 (K): H 8.343 8.343 8.400 -0.057 RESID 104 (M): N 119.872 119.872 122.260 -2.388 RESID 104 (M): HA 4.710 4.710 4.807 -0.097 RESID 104 (M): C 174.231 174.231 174.738 -0.507 RESID 104 (M): CA 54.276 54.276 54.608 -0.332 RESID 104 (M): CB 36.695 36.695 36.189 0.506 RESID 104 (M): H 8.544 8.544 8.678 -0.134 RESID 105 (K): N 121.148 121.148 121.455 -0.307 RESID 105 (K): HA 4.370 4.370 4.271 0.099 RESID 105 (K): C 175.517 175.517 176.374 -0.857 RESID 105 (K): CA 57.000 57.000 58.082 -1.082 RESID 105 (K): CB 32.851 32.851 33.461 -0.610 RESID 105 (K): H 8.330 8.330 8.611 -0.281 RESID 106 (Y): CA 59.647 59.647 58.413 1.234 RESID 106 (Y): CB 38.086 38.086 38.449 -0.363 RESID 107 (S): N 114.669 114.669 115.853 -1.184 RESID 107 (S): HA 4.507 4.507 4.398 0.109 RESID 107 (S): C 178.002 178.002 173.844 4.158 RESID 107 (S): CA 55.552 55.552 57.851 -2.299 RESID 107 (S): CB 74.790 74.790 64.273 10.517 RESID 107 (S): H 8.290 8.290 8.094 0.196 RESID 108 (I): HA 4.221 4.221 4.023 0.198 RESID 108 (I): CA 60.800 60.800 61.319 -0.520 RESID 108 (I): CB 38.400 38.400 38.246 0.154 RESID 109 (V): HA 4.130 4.130 3.600 0.530 RESID 109 (V): CA 62.670 62.670 66.574 -3.904 RESID 109 (V): CB 32.530 32.530 31.685 0.845 RESID 110 (S): HA 4.360 4.360 4.122 0.238 RESID 110 (S): C 174.079 174.079 176.496 -2.417 RESID 110 (S): CA 58.670 58.670 61.981 -3.311 RESID 110 (S): CB 63.736 63.736 62.727 1.009 RESID 110 (S): H 8.130 8.130 8.407 -0.277 RESID 111 (R): N 121.671 121.671 121.959 -0.288 RESID 111 (R): HA 4.250 4.250 4.384 -0.134 RESID 111 (R): C 175.391 175.391 178.573 -3.182 RESID 111 (R): CA 56.237 56.237 58.581 -2.344 RESID 111 (R): CB 30.687 30.687 29.831 0.857 RESID 111 (R): H 8.239 8.239 7.913 0.326 RESID 112 (N): N 121.899 121.899 118.830 3.069 RESID 112 (N): HA 4.790 4.790 4.665 0.125 RESID 112 (N): C 175.526 175.526 177.581 -2.055 RESID 112 (N): CA 55.705 55.705 56.571 -0.866 RESID 112 (N): CB 38.328 38.328 38.176 0.152 RESID 112 (N): H 8.110 8.110 8.784 -0.674 RESID 113 (C): HA 4.488 4.488 4.372 0.116 RESID 113 (C): C 176.337 176.337 176.805 -0.468 RESID 113 (C): CA 61.609 61.609 64.481 -2.872 RESID 113 (C): CB 27.200 27.200 27.756 -0.556 RESID 113 (C): H 7.120 7.120 8.099 -0.979 RESID 114 (E): N 124.923 124.923 120.060 4.863 RESID 114 (E): HA 3.448 3.448 3.984 -0.536 RESID 114 (E): C 177.862 177.862 178.913 -1.051 RESID 114 (E): CA 58.577 58.577 59.798 -1.221 RESID 114 (E): CB 30.110 30.110 29.467 0.643 RESID 114 (E): H 7.780 7.780 8.425 -0.645 RESID 115 (H): N 119.320 119.320 119.988 -0.668 RESID 115 (H): HA 4.370 4.370 4.252 0.118 RESID 115 (H): C 177.161 177.161 177.200 -0.039 RESID 115 (H): CA 58.600 58.600 58.561 0.039 RESID 115 (H): CB 30.400 30.400 30.405 -0.005 RESID 115 (H): H 8.047 8.047 8.747 -0.700 RESID 116 (F): N 117.150 117.150 121.174 -4.024 RESID 116 (F): HA 4.350 4.350 4.048 0.302 RESID 116 (F): CA 61.077 61.077 61.007 0.070 RESID 116 (F): CB 39.700 39.700 38.826 0.874 RESID 116 (F): H 8.164 8.164 8.044 0.120 RESID 117 (V): N 108.248 108.248 114.263 -6.015 RESID 117 (V): HA 3.850 3.850 3.012 0.838 RESID 117 (V): C 177.984 177.984 177.539 0.445 RESID 117 (V): CA 64.427 64.427 65.388 -0.961 RESID 117 (V): CB 30.398 30.398 30.728 -0.330 RESID 117 (V): H 7.142 7.142 7.477 -0.335 RESID 118 (T): N 117.385 117.385 117.237 0.148 RESID 118 (T): HA 4.030 4.030 3.612 0.418 RESID 118 (T): C 178.253 178.253 176.051 2.202 RESID 118 (T): CA 66.714 66.714 66.749 -0.035 RESID 118 (T): CB 68.271 68.271 68.525 -0.254 RESID 118 (T): H 8.435 8.435 8.062 0.373 RESID 119 (Q): N 121.710 121.710 119.754 1.956 RESID 119 (Q): HA 3.890 3.890 4.146 -0.256 RESID 119 (Q): CA 58.849 58.849 58.520 0.329 RESID 119 (Q): CB 27.730 27.730 28.559 -0.829 RESID 119 (Q): H 8.063 8.063 7.809 0.254 RESID 120 (L): N 117.995 117.995 115.910 2.085 RESID 120 (L): HA 3.840 3.840 4.051 -0.211 RESID 120 (L): C 178.351 178.351 177.102 1.249 RESID 120 (L): CA 57.360 57.360 57.100 0.260 RESID 120 (L): CB 42.076 42.076 42.405 -0.329 RESID 120 (L): H 6.858 6.858 7.320 -0.462 RESID 121 (R): N 117.193 117.193 113.684 3.509 RESID 121 (R): HA 3.920 3.920 4.479 -0.559 RESID 121 (R): C 175.330 175.330 176.990 -1.660 RESID 121 (R): CA 59.200 59.200 54.724 4.476 RESID 121 (R): CB 30.256 30.256 28.661 1.595 RESID 121 (R): H 7.650 7.650 7.453 0.197 RESID 122 (Y): N 111.968 111.968 122.937 -10.969 RESID 122 (Y): HA 4.640 4.640 4.189 0.451 RESID 122 (Y): C 176.794 176.794 175.480 1.314 RESID 122 (Y): CA 58.577 58.577 60.801 -2.224 RESID 122 (Y): CB 39.674 39.674 38.348 1.326 RESID 122 (Y): H 8.110 8.110 7.903 0.207 RESID 123 (G): N 109.613 109.613 103.230 6.383 RESID 123 (G): C 172.370 172.370 173.168 -0.798 RESID 123 (G): CA 45.016 45.016 45.553 -0.537 RESID 123 (G): H 7.970 7.970 8.226 -0.256 RESID 124 (K): N 118.288 118.288 117.126 1.162 RESID 124 (K): HA 4.340 4.340 3.985 0.355 RESID 124 (K): C 174.514 174.514 175.171 -0.657 RESID 124 (K): CA 55.440 55.440 58.245 -2.805 RESID 124 (K): CB 33.908 33.908 31.159 2.749 RESID 124 (K): H 7.540 7.540 8.196 -0.656 N HA C CA CB H RESID 7 (E): 3.741 -0.211 -0.162 0.976 -1.909 -0.214 RESID 8 (P): ----- 0.011 ----- -0.243 -0.391 ----- RESID 9 (K): 2.203 0.257 -0.806 0.738 -1.015 1.132 RESID 10 (P): ----- -0.902 ----- 0.939 -0.486 ----- RESID 11 (G): -2.063 ----- -2.242 -0.324 ----- 0.234 RESID 12 (D): -0.525 -0.109 0.772 0.807 -0.145 0.504 RESID 13 (L): 4.662 -0.576 0.324 0.457 -3.713 0.746 RESID 14 (I): 1.162 -0.428 -2.509 -2.468 -2.455 -0.088 RESID 15 (E): 1.434 -1.226 -1.364 -0.907 0.719 -0.460 RESID 16 (I): -1.287 -0.515 0.369 0.262 0.240 -0.499 RESID 17 (F): -1.869 -0.198 -0.002 1.484 0.928 -0.779 RESID 18 (R): 3.482 0.613 -1.118 -4.532 -0.559 -0.289 RESID 19 (L): 4.622 0.185 -2.020 2.251 -2.047 0.607 RESID 20 (G): 7.284 ----- -0.362 0.432 ----- 0.315 RESID 21 (Y): 1.084 0.105 -0.962 -0.281 -0.747 0.095 RESID 22 (E): -4.571 -0.065 -0.748 1.504 -0.475 -0.255 RESID 23 (H): 5.463 0.785 -0.609 0.174 1.811 -0.010 RESID 24 (W): 3.838 0.166 -0.939 -0.373 0.757 -1.871 RESID 25 (A): -1.356 -0.667 -2.065 -0.664 -0.207 -0.075 RESID 26 (L): -2.289 0.170 0.369 0.471 1.215 -0.284 RESID 27 (Y): -1.868 -0.061 -0.153 1.976 1.434 0.908 RESID 28 (I): -2.586 0.447 -0.733 -1.597 0.658 0.484 RESID 29 (G): ----- ----- ----- -0.288 ----- -0.657 RESID 30 (D): ----- 0.076 -51.929 1.348 0.880 ----- RESID 31 (G): 13.128 ----- 1.502 0.720 ----- 0.366 RESID 32 (Y): -2.046 -0.117 -0.454 0.485 1.771 0.777 RESID 33 (V): -5.145 0.121 0.018 -1.918 -1.019 -0.153 RESID 34 (I): -3.709 0.223 -0.812 1.663 2.905 0.176 RESID 35 (H): -0.666 -0.342 -2.536 0.424 1.456 -0.254 RESID 36 (L): -0.753 -0.380 -2.155 0.356 -1.457 0.994 RESID 37 (A): -1.639 -0.387 -0.522 -0.192 0.924 -0.874 RESID 39 (P): ----- -0.068 ----- -0.681 -0.665 ----- RESID 41 (E): ----- -0.289 ----- 1.054 -0.249 ----- RESID 42 (Y): ----- 0.317 ----- ----- ----- ----- RESID 43 (P): ----- 0.216 ----- -0.655 0.039 ----- RESID 44 (G): 4.544 ----- -0.484 1.335 ----- 1.466 RESID 45 (A): 3.725 0.382 -3.251 0.209 2.347 0.736 RESID 46 (G): 5.089 ----- -0.064 0.744 ----- -0.151 RESID 47 (S): ----- ----- 2.531 2.549 11.270 ----- RESID 48 (S): -2.663 0.253 3.228 -7.314 5.779 -0.786 RESID 49 (S): ----- 0.051 0.255 -0.481 -0.045 ----- RESID 50 (V): 1.568 -0.097 2.474 0.157 -2.109 0.563 RESID 51 (F): ----- -0.242 ----- -0.072 -0.529 ----- RESID 52 (S): 1.515 -0.093 0.538 0.076 -0.309 0.128 RESID 53 (V): -3.578 -0.116 1.133 0.977 -0.496 -0.109 RESID 54 (L): -1.739 0.059 0.180 -0.249 0.021 -0.439 RESID 55 (S): 1.958 -0.331 ----- 1.005 -0.731 0.362 RESID 56 (N): ----- 0.006 1.656 0.486 -1.484 ----- RESID 57 (S): -0.279 0.042 -0.372 1.081 -1.086 -0.111 RESID 58 (A): 0.904 -0.060 -1.250 -0.039 1.669 -0.149 RESID 59 (E): -1.370 -0.046 1.188 -1.236 -0.011 -0.213 RESID 60 (V): -1.268 0.123 1.374 0.685 -0.349 -0.448 RESID 61 (K): 2.539 0.214 -0.367 1.129 1.334 0.314 RESID 62 (R): 0.705 0.366 0.137 -1.100 0.154 0.230 RESID 63 (E): -0.898 0.299 0.443 -0.445 3.706 -0.190 RESID 64 (R): 1.355 -0.794 0.467 1.108 -1.311 0.622 RESID 65 (L): -1.717 -0.288 0.201 0.156 -0.536 -0.013 RESID 66 (E): -0.647 -0.013 0.166 0.404 0.421 0.661 RESID 67 (D): -1.737 -0.047 ----- -0.242 -0.604 -0.793 RESID 68 (V): -0.796 0.073 -0.229 -1.478 0.569 -0.775 RESID 69 (V): 0.266 -0.222 1.013 0.363 0.148 -0.123 RESID 70 (G): -0.311 ----- 0.246 0.777 ----- -0.605 RESID 71 (G): -0.112 ----- -0.671 0.612 ----- 0.328 RESID 72 (C): -0.479 0.090 -0.809 0.153 0.197 -0.229 RESID 73 (C): -0.761 -0.169 -0.112 0.093 -0.524 -0.036 RESID 74 (Y): 2.212 -0.105 -0.152 -1.018 0.076 0.103 RESID 75 (R): -5.145 -0.099 -0.496 -0.610 -1.815 0.093 RESID 76 (V): -2.292 0.186 0.672 -0.939 -0.111 -0.110 RESID 77 (N): 0.451 -0.134 -0.595 -1.468 -1.410 -0.448 RESID 78 (N): 1.208 0.613 2.321 0.718 -0.183 -0.149 RESID 79 (S): -0.205 0.984 ----- 0.781 0.409 0.089 RESID 80 (L): -0.166 0.683 -0.273 -1.224 -0.144 0.138 RESID 81 (D): 3.030 0.739 -0.968 -1.103 -0.938 0.774 RESID 82 (H): ----- -0.122 -1.896 0.994 0.559 ----- RESID 83 (E): -0.030 0.203 -1.430 -1.545 3.114 -0.465 RESID 84 (Y): 5.305 0.009 -2.055 -3.087 1.668 0.851 RESID 85 (Q): -0.830 -0.211 1.013 0.547 -0.378 0.188 RESID 86 (P): ----- -0.235 0.798 0.391 1.035 ----- RESID 87 (R): -1.655 0.072 ----- 0.757 0.891 0.661 RESID 88 (P): ----- -0.061 ----- 0.392 0.636 ----- RESID 89 (V): -1.447 -0.126 -1.027 1.673 0.032 0.409 RESID 90 (E): -2.452 0.034 0.581 0.201 -0.675 0.531 RESID 91 (V): 0.075 0.085 0.574 -1.154 0.206 -0.682 RESID 92 (I): 0.798 -0.442 -0.699 0.965 0.582 0.741 RESID 93 (I): -5.133 -0.034 -0.066 -0.906 -0.604 0.307 RESID 94 (S): -0.544 -0.031 0.136 0.019 ----- -0.333 RESID 95 (S): -1.165 0.088 0.610 0.529 -0.123 -0.044 RESID 96 (A): ----- -0.185 0.413 -0.288 1.370 -0.105 RESID 97 (K): -2.024 -0.270 1.137 1.393 0.249 0.384 RESID 98 (E): -0.674 -0.080 -0.222 0.005 -0.433 -0.154 RESID 99 (M): -2.157 0.098 -1.319 -0.458 0.366 -0.793 RESID 100 (V): 0.078 -0.454 1.039 0.746 -0.521 -0.951 RESID 101 (G): 0.367 ----- 0.320 -0.268 ----- 0.327 RESID 102 (Q): -1.163 -0.132 -0.240 0.530 -0.780 0.082 RESID 103 (K): -2.084 0.054 0.938 -0.429 -1.354 -0.057 RESID 104 (M): -2.388 -0.097 -0.507 -0.332 0.506 -0.134 RESID 105 (K): -0.307 0.099 -0.857 -1.082 -0.610 -0.281 RESID 106 (Y): ----- ----- ----- 1.234 -0.363 ----- RESID 107 (S): -1.184 0.109 4.158 -2.299 10.517 0.196 RESID 108 (I): ----- 0.198 ----- -0.520 0.154 ----- RESID 109 (V): ----- 0.530 ----- -3.904 0.845 ----- RESID 110 (S): ----- 0.238 -2.417 -3.311 1.009 -0.277 RESID 111 (R): -0.288 -0.134 -3.182 -2.344 0.857 0.326 RESID 112 (N): 3.069 0.125 -2.055 -0.866 0.152 -0.674 RESID 113 (C): ----- 0.116 -0.468 -2.872 -0.556 -0.979 RESID 114 (E): 4.863 -0.536 -1.051 -1.221 0.643 -0.645 RESID 115 (H): -0.668 0.118 -0.039 0.039 -0.005 -0.700 RESID 116 (F): -4.024 0.302 ----- 0.070 0.874 0.120 RESID 117 (V): -6.015 0.838 0.445 -0.961 -0.330 -0.335 RESID 118 (T): 0.148 0.418 2.202 -0.035 -0.254 0.373 RESID 119 (Q): 1.956 -0.256 ----- 0.329 -0.829 0.254 RESID 120 (L): 2.085 -0.211 1.249 0.260 -0.329 -0.462 RESID 121 (R): 3.509 -0.559 -1.660 4.476 1.595 0.197 RESID 122 (Y): -10.969 0.451 1.314 -2.224 1.326 0.207 RESID 123 (G): 6.383 ----- -0.798 -0.537 ----- -0.256 RESID 124 (K): 1.162 0.355 -0.657 -2.805 2.749 -0.656 DATA CS_STAT_INFO N RMS: 3.188 ppm Count: 95 Average Difference: -0.076 +/- 3.204 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 122 Average Difference: -0.029 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 5.406 ppm Count: 98 Average Difference: 0.688 +/- 5.389 ppm DATA CS_STAT_INFO CA RMS: 1.473 ppm Count: 116 Average Difference: 0.153 +/- 1.471 ppm DATA CS_STAT_INFO CB RMS: 1.979 ppm Count: 105 Average Difference: -0.333 +/- 1.960 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 99 Average Difference: 0.015 +/- 0.536 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 6 (Q): HA 4.299 4.299 4.324 -0.025 RESID 6 (Q): CA 55.174 55.174 55.460 -0.286 RESID 6 (Q): CB 29.776 29.776 30.906 -1.130 RESID 7 (E): N 124.232 124.232 123.636 0.596 RESID 7 (E): HA 4.497 4.497 4.613 -0.116 RESID 7 (E): C 174.079 174.079 174.026 0.053 RESID 7 (E): CA 53.950 53.950 53.730 0.220 RESID 7 (E): CB 29.912 29.912 32.097 -2.185 RESID 7 (E): H 8.346 8.346 8.528 -0.182 RESID 8 (P): HA 4.360 4.360 4.587 -0.227 RESID 8 (P): CA 62.398 62.398 62.678 -0.280 RESID 8 (P): CB 31.400 31.400 32.650 -1.250 RESID 9 (K): N 122.291 122.291 121.341 0.950 RESID 9 (K): HA 4.886 4.886 4.640 0.246 RESID 9 (K): C 174.180 174.180 175.488 -1.308 RESID 9 (K): CA 53.070 53.070 52.956 0.114 RESID 9 (K): CB 32.224 32.224 32.266 -0.042 RESID 9 (K): H 9.360 9.360 8.382 0.978 RESID 10 (P): HA 3.910 3.910 4.606 -0.696 RESID 10 (P): CA 64.534 64.534 63.478 1.056 RESID 10 (P): CB 31.263 31.263 31.846 -0.583 RESID 11 (G): N 112.911 112.911 114.743 -1.832 RESID 11 (G): C 172.156 172.156 174.227 -2.071 RESID 11 (G): CA 44.963 44.963 45.229 -0.266 RESID 11 (G): H 9.370 9.370 9.218 0.152 RESID 12 (D): N 120.534 120.534 122.199 -1.665 RESID 12 (D): HA 4.870 4.870 4.935 -0.065 RESID 12 (D): C 175.879 175.879 174.982 0.897 RESID 12 (D): CA 55.120 55.120 55.282 -0.162 RESID 12 (D): CB 42.845 42.845 42.516 0.329 RESID 12 (D): H 8.280 8.280 8.003 0.277 RESID 13 (L): N 119.585 119.585 116.147 3.438 RESID 13 (L): HA 4.968 4.968 5.643 -0.675 RESID 13 (L): C 176.156 176.156 175.585 0.571 RESID 13 (L): CA 53.900 53.900 53.503 0.397 RESID 13 (L): CB 41.246 41.246 45.322 -4.076 RESID 13 (L): H 9.084 9.084 8.224 0.860 RESID 14 (I): N 121.397 121.397 118.119 3.278 RESID 14 (I): HA 4.610 4.610 5.012 -0.402 RESID 14 (I): C 172.370 172.370 175.106 -2.736 RESID 14 (I): CA 57.992 57.992 60.725 -2.733 RESID 14 (I): CB 39.097 39.097 41.888 -2.791 RESID 14 (I): H 9.220 9.220 9.416 -0.196 RESID 15 (E): N 129.258 129.258 126.358 2.900 RESID 15 (E): HA 3.246 3.246 4.655 -1.409 RESID 15 (E): C 173.896 173.896 175.517 -1.621 RESID 15 (E): CA 54.323 54.323 55.608 -1.285 RESID 15 (E): CB 31.698 31.698 30.793 0.905 RESID 15 (E): H 8.630 8.630 9.176 -0.546 RESID 16 (I): N 125.034 125.034 123.263 1.771 RESID 16 (I): HA 4.120 4.120 4.674 -0.554 RESID 16 (I): C 175.452 175.452 175.098 0.354 RESID 16 (I): CA 60.500 60.500 60.045 0.455 RESID 16 (I): CB 40.200 40.200 40.871 -0.671 RESID 16 (I): H 8.568 8.568 9.137 -0.569 RESID 17 (F): N 126.755 126.755 126.776 -0.021 RESID 17 (F): HA 4.510 4.510 4.740 -0.230 RESID 17 (F): C 175.487 175.487 176.021 -0.534 RESID 17 (F): CA 58.939 58.939 58.384 0.555 RESID 17 (F): CB 37.610 37.610 36.659 0.951 RESID 17 (F): H 8.505 8.505 9.225 -0.720 RESID 18 (R): N 124.386 124.386 121.678 2.708 RESID 18 (R): HA 4.630 4.630 4.138 0.492 RESID 18 (R): C 175.244 175.244 175.875 -0.631 RESID 18 (R): CA 54.482 54.482 57.899 -3.417 RESID 18 (R): CB 30.206 30.206 30.577 -0.371 RESID 18 (R): H 7.699 7.699 7.925 -0.226 RESID 19 (L): N 121.271 121.271 114.272 6.999 RESID 19 (L): HA 4.440 4.440 4.656 -0.216 RESID 19 (L): C 176.337 176.337 177.142 -0.805 RESID 19 (L): CA 56.400 56.400 53.735 2.665 RESID 19 (L): CB 40.296 40.296 45.123 -4.827 RESID 19 (L): H 8.158 8.158 7.739 0.419 RESID 20 (G): N 115.594 115.594 109.046 6.548 RESID 20 (G): C 173.438 173.438 174.741 -1.303 RESID 20 (G): CA 45.870 45.870 47.099 -1.230 RESID 20 (G): H 8.679 8.679 8.936 -0.257 RESID 21 (Y): N 115.815 115.815 121.747 -5.932 RESID 21 (Y): HA 4.760 4.760 4.286 0.474 RESID 21 (Y): C 171.973 171.973 175.841 -3.868 RESID 21 (Y): CA 56.800 56.800 58.750 -1.950 RESID 21 (Y): CB 38.520 38.520 39.128 -0.608 RESID 21 (Y): H 7.430 7.430 8.012 -0.582 RESID 22 (E): N 116.614 116.614 116.991 -0.377 RESID 22 (E): HA 5.170 5.170 3.907 1.263 RESID 22 (E): C 175.269 175.269 174.375 0.894 RESID 22 (E): CA 56.190 56.190 56.846 -0.656 RESID 22 (E): CB 32.082 32.082 27.508 4.574 RESID 22 (E): H 8.240 8.240 7.800 0.440 RESID 23 (H): N 122.075 122.075 120.255 1.820 RESID 23 (H): HA 5.580 5.580 4.883 0.697 RESID 23 (H): C 172.584 172.584 175.001 -2.417 RESID 23 (H): CA 54.300 54.300 55.168 -0.868 RESID 23 (H): CB 34.388 34.388 32.762 1.626 RESID 23 (H): H 8.945 8.945 8.607 0.338 RESID 24 (W): N 124.449 124.449 122.371 2.078 RESID 24 (W): HA 5.690 5.690 5.300 0.390 RESID 24 (W): C 174.597 174.597 175.147 -0.550 RESID 24 (W): CA 55.705 55.705 56.472 -0.767 RESID 24 (W): CB 33.377 33.377 31.699 1.678 RESID 24 (W): H 6.819 6.819 8.842 -2.023 RESID 25 (A): N 121.132 121.132 124.607 -3.475 RESID 25 (A): HA 4.876 4.876 5.843 -0.967 RESID 25 (A): C 173.041 173.041 175.067 -2.026 RESID 25 (A): CA 50.281 50.281 50.275 0.006 RESID 25 (A): CB 22.953 22.953 23.608 -0.655 RESID 25 (A): H 9.340 9.340 9.671 -0.331 RESID 26 (L): N 122.445 122.445 121.391 1.054 RESID 26 (L): HA 5.260 5.260 5.205 0.055 RESID 26 (L): C 175.848 175.848 175.016 0.832 RESID 26 (L): CA 53.365 53.365 53.214 0.151 RESID 26 (L): CB 45.343 45.343 45.751 -0.408 RESID 26 (L): H 8.850 8.850 9.044 -0.194 RESID 27 (Y): N 127.978 127.978 129.217 -1.239 RESID 27 (Y): HA 4.770 4.770 4.884 -0.114 RESID 27 (Y): C 175.848 175.848 176.054 -0.206 RESID 27 (Y): CA 59.641 59.641 57.362 2.279 RESID 27 (Y): CB 38.670 38.670 37.832 0.838 RESID 27 (Y): H 9.747 9.747 8.967 0.780 RESID 28 (I): N 119.679 119.679 122.204 -2.525 RESID 28 (I): HA 4.557 4.557 4.130 0.427 RESID 28 (I): C 174.750 174.750 175.467 -0.717 RESID 28 (I): CA 60.519 60.519 61.618 -1.099 RESID 28 (I): CB 38.900 38.900 37.685 1.215 RESID 28 (I): H 8.207 8.207 7.728 0.479 RESID 29 (G): CA 44.000 44.000 44.222 -0.222 RESID 29 (G): H 6.600 6.600 6.878 -0.278 RESID 30 (D): HA 4.433 4.433 4.239 0.194 RESID 30 (D): C 124.898 124.898 176.300 -51.402 RESID 30 (D): CA 55.640 55.640 55.825 -0.185 RESID 30 (D): CB 40.253 40.253 40.561 -0.308 RESID 31 (G): N 124.953 124.953 102.682 22.271 RESID 31 (G): C 174.597 174.597 173.011 1.586 RESID 31 (G): CA 45.538 45.538 45.344 0.194 RESID 31 (G): H 8.123 8.123 7.448 0.675 RESID 32 (Y): N 120.143 120.143 122.743 -2.600 RESID 32 (Y): HA 4.930 4.930 5.132 -0.202 RESID 32 (Y): C 174.689 174.689 175.316 -0.627 RESID 32 (Y): CA 58.737 58.737 59.146 -0.409 RESID 32 (Y): CB 42.026 42.026 40.277 1.749 RESID 32 (Y): H 7.840 7.840 7.558 0.282 RESID 33 (V): N 110.190 110.190 114.615 -4.425 RESID 33 (V): HA 5.460 5.460 5.386 0.074 RESID 33 (V): C 174.689 174.689 175.024 -0.335 RESID 33 (V): CA 57.301 57.301 59.446 -2.145 RESID 33 (V): CB 35.157 35.157 35.669 -0.512 RESID 33 (V): H 9.250 9.250 9.380 -0.130 RESID 34 (I): N 119.366 119.366 123.239 -3.873 RESID 34 (I): HA 5.576 5.576 5.405 0.171 RESID 34 (I): C 174.666 174.666 175.509 -0.843 RESID 34 (I): CA 60.173 60.173 58.638 1.535 RESID 34 (I): CB 41.065 41.065 39.338 1.727 RESID 34 (I): H 9.086 9.086 9.012 0.074 RESID 35 (H): N 123.066 123.066 120.770 2.296 RESID 35 (H): HA 5.150 5.150 5.574 -0.424 RESID 35 (H): C 170.661 170.661 172.840 -2.179 RESID 35 (H): CA 54.110 54.110 54.611 -0.501 RESID 35 (H): CB 34.940 34.940 32.886 2.054 RESID 35 (H): H 9.120 9.120 9.079 0.041 RESID 36 (L): N 123.412 123.412 122.390 1.022 RESID 36 (L): HA 4.130 4.130 4.746 -0.616 RESID 36 (L): C 172.919 172.919 174.873 -1.954 RESID 36 (L): CA 53.844 53.844 53.182 0.662 RESID 36 (L): CB 41.876 41.876 45.024 -3.148 RESID 36 (L): H 8.970 8.970 8.018 0.952 RESID 37 (A): N 129.220 129.220 128.707 0.513 RESID 37 (A): HA 4.380 4.380 5.046 -0.666 RESID 37 (A): C 174.536 174.536 174.587 -0.051 RESID 37 (A): CA 49.536 49.536 49.147 0.389 RESID 37 (A): CB 19.500 19.500 19.541 -0.041 RESID 37 (A): H 8.106 8.106 9.018 -0.912 RESID 39 (P): HA 4.390 4.390 4.549 -0.159 RESID 39 (P): CA 63.000 63.000 63.529 -0.529 RESID 39 (P): CB 32.000 32.000 31.830 0.170 RESID 41 (E): HA 4.270 4.270 4.219 0.051 RESID 41 (E): CA 56.245 56.245 56.480 -0.235 RESID 41 (E): CB 30.514 30.514 29.331 1.183 RESID 42 (Y): HA 4.799 4.799 4.428 0.371 RESID 43 (P): HA 4.420 4.420 4.298 0.122 RESID 43 (P): CA 63.480 63.480 61.979 1.501 RESID 43 (P): CB 31.800 31.800 32.512 -0.712 RESID 44 (G): N 109.025 109.025 107.220 1.805 RESID 44 (G): C 173.926 173.926 173.567 0.359 RESID 44 (G): CA 45.069 45.069 44.449 0.620 RESID 44 (G): H 8.020 8.020 8.581 -0.560 RESID 45 (A): N 123.500 123.500 123.403 0.097 RESID 45 (A): HA 4.327 4.327 4.642 -0.315 RESID 45 (A): C 173.962 173.962 177.037 -3.075 RESID 45 (A): CA 52.800 52.800 51.565 1.235 RESID 45 (A): CB 19.470 19.470 19.565 -0.095 RESID 45 (A): H 8.100 8.100 7.260 0.840 RESID 46 (G): N 108.126 108.126 110.679 -2.553 RESID 46 (G): C 174.292 174.292 173.778 0.514 RESID 46 (G): CA 45.293 45.293 44.284 1.009 RESID 46 (G): H 8.420 8.420 7.897 0.523 RESID 47 (S): C 178.417 178.417 173.578 4.839 RESID 47 (S): CA 59.694 59.694 58.957 0.737 RESID 47 (S): CB 75.808 75.808 62.718 13.090 RESID 48 (S): N 117.944 117.944 113.368 4.576 RESID 48 (S): HA 4.267 4.267 4.581 -0.314 RESID 48 (S): C 178.417 178.417 173.986 4.431 RESID 48 (S): CA 53.259 53.259 56.749 -3.490 RESID 48 (S): CB 68.612 68.612 64.544 4.068 RESID 48 (S): H 8.074 8.074 7.388 0.686 RESID 49 (S): HA 4.456 4.456 4.582 -0.126 RESID 49 (S): C 174.628 174.628 174.161 0.467 RESID 49 (S): CA 58.530 58.530 58.397 0.133 RESID 49 (S): CB 63.582 63.582 63.349 0.233 RESID 50 (V): N 120.507 120.507 117.794 2.713 RESID 50 (V): HA 4.059 4.059 4.223 -0.164 RESID 50 (V): C 175.818 175.818 173.421 2.397 RESID 50 (V): CA 62.700 62.700 62.190 0.510 RESID 50 (V): CB 32.416 32.416 35.031 -2.615 RESID 50 (V): H 7.924 7.924 7.051 0.873 RESID 51 (F): HA 4.630 4.630 4.728 -0.098 RESID 51 (F): CA 57.939 57.939 57.738 0.201 RESID 51 (F): CB 39.470 39.470 39.927 -0.457 RESID 52 (S): N 116.798 116.798 119.251 -2.453 RESID 52 (S): HA 4.436 4.436 4.600 -0.164 RESID 52 (S): C 174.445 174.445 175.009 -0.564 RESID 52 (S): CA 58.311 58.311 58.046 0.265 RESID 52 (S): CB 63.889 63.889 62.036 1.853 RESID 52 (S): H 8.029 8.029 8.156 -0.127 RESID 53 (V): N 120.917 120.917 118.564 2.353 RESID 53 (V): HA 4.093 4.093 3.956 0.137 RESID 53 (V): C 176.184 176.184 175.017 1.167 RESID 53 (V): CA 62.725 62.725 63.293 -0.568 RESID 53 (V): CB 32.416 32.416 32.290 0.126 RESID 53 (V): H 8.013 8.013 8.267 -0.254 RESID 54 (L): N 123.756 123.756 125.387 -1.631 RESID 54 (L): HA 4.380 4.380 4.723 -0.343 RESID 54 (L): C 177.313 177.313 177.019 0.294 RESID 54 (L): CA 55.287 55.287 55.940 -0.653 RESID 54 (L): CB 42.172 42.172 44.381 -2.209 RESID 54 (L): H 8.118 8.118 9.286 -1.168 RESID 55 (S): N 115.595 115.595 115.681 -0.086 RESID 55 (S): HA 4.467 4.467 4.319 0.148 RESID 55 (S): CA 58.365 58.365 61.115 -2.750 RESID 55 (S): CB 63.793 63.793 63.930 -0.137 RESID 55 (S): H 8.113 8.113 8.973 -0.861 RESID 56 (N): HA 4.900 4.900 4.410 0.490 RESID 56 (N): C 174.781 174.781 174.130 0.651 RESID 56 (N): CA 52.900 52.900 55.683 -2.783 RESID 56 (N): CB 39.200 39.200 37.434 1.766 RESID 57 (S): N 115.099 115.099 116.134 -1.035 RESID 57 (S): HA 4.710 4.710 4.606 0.104 RESID 57 (S): C 172.919 172.919 173.184 -0.265 RESID 57 (S): CA 58.311 58.311 57.201 1.110 RESID 57 (S): CB 64.754 64.754 65.763 -1.009 RESID 57 (S): H 8.090 8.090 7.966 0.124 RESID 58 (A): N 125.210 125.210 123.413 1.797 RESID 58 (A): HA 4.513 4.513 4.461 0.052 RESID 58 (A): C 174.658 174.658 175.917 -1.259 RESID 58 (A): CA 51.079 51.079 51.611 -0.532 RESID 58 (A): CB 22.377 22.377 20.000 2.377 RESID 58 (A): H 8.550 8.550 8.693 -0.143 RESID 59 (E): N 120.283 120.283 121.074 -0.791 RESID 59 (E): HA 5.033 5.033 5.107 -0.074 RESID 59 (E): C 176.123 176.123 175.328 0.795 RESID 59 (E): CA 53.884 53.884 54.766 -0.882 RESID 59 (E): CB 34.292 34.292 34.130 0.162 RESID 59 (E): H 8.145 8.145 8.601 -0.456 RESID 60 (V): N 125.217 125.217 127.384 -2.167 RESID 60 (V): HA 4.330 4.330 4.248 0.082 RESID 60 (V): C 176.733 176.733 175.395 1.338 RESID 60 (V): CA 62.678 62.678 62.500 0.178 RESID 60 (V): CB 30.670 30.670 31.920 -1.250 RESID 60 (V): H 8.509 8.509 8.987 -0.478 RESID 61 (K): N 129.209 129.209 127.545 1.664 RESID 61 (K): HA 4.900 4.900 4.651 0.249 RESID 61 (K): C 174.109 174.109 173.875 0.234 RESID 61 (K): CA 55.392 55.392 54.021 1.371 RESID 61 (K): CB 37.944 37.944 36.778 1.167 RESID 61 (K): H 9.070 9.070 8.874 0.196 RESID 62 (R): N 123.674 123.674 121.429 2.245 RESID 62 (R): HA 5.690 5.690 5.432 0.258 RESID 62 (R): C 175.757 175.757 175.188 0.569 RESID 62 (R): CA 54.323 54.323 54.957 -0.634 RESID 62 (R): CB 32.082 32.082 33.457 -1.375 RESID 62 (R): H 8.811 8.811 8.574 0.237 RESID 63 (E): N 124.876 124.876 122.919 1.957 RESID 63 (E): HA 4.990 4.990 4.822 0.168 RESID 63 (E): C 174.536 174.536 174.438 0.098 RESID 63 (E): CA 54.754 54.754 54.736 0.018 RESID 63 (E): CB 36.983 36.983 34.438 2.545 RESID 63 (E): H 8.985 8.985 9.267 -0.282 RESID 64 (R): N 121.803 121.803 119.523 2.280 RESID 64 (R): HA 3.937 3.937 4.729 -0.792 RESID 64 (R): C 177.801 177.801 177.558 0.243 RESID 64 (R): CA 56.822 56.822 55.440 1.383 RESID 64 (R): CB 29.488 29.488 31.232 -1.744 RESID 64 (R): H 9.280 9.280 8.655 0.625 RESID 65 (L): N 124.627 124.627 126.462 -1.835 RESID 65 (L): HA 3.560 3.560 3.839 -0.279 RESID 65 (L): C 177.649 177.649 177.521 0.128 RESID 65 (L): CA 58.950 58.950 58.855 0.095 RESID 65 (L): CB 41.595 41.595 42.173 -0.578 RESID 65 (L): H 8.840 8.840 9.062 -0.222 RESID 66 (E): N 115.380 115.380 116.604 -1.224 RESID 66 (E): HA 3.840 3.840 3.804 0.036 RESID 66 (E): C 178.534 178.534 178.617 -0.083 RESID 66 (E): CA 59.481 59.481 59.274 0.207 RESID 66 (E): CB 29.103 29.103 28.587 0.516 RESID 66 (E): H 9.411 9.411 8.543 0.868 RESID 67 (D): N 118.581 118.581 120.964 -2.383 RESID 67 (D): HA 4.460 4.460 4.435 0.025 RESID 67 (D): CA 56.503 56.503 56.699 -0.196 RESID 67 (D): CB 40.592 40.592 41.213 -0.621 RESID 67 (D): H 6.829 6.829 7.574 -0.745 RESID 68 (V): N 119.976 119.976 120.197 -0.221 RESID 68 (V): HA 3.640 3.640 3.573 0.067 RESID 68 (V): C 177.618 177.618 178.090 -0.472 RESID 68 (V): CA 65.070 65.070 65.684 -0.614 RESID 68 (V): CB 32.082 32.082 31.785 0.297 RESID 68 (V): H 7.410 7.410 7.790 -0.380 RESID 69 (V): N 116.944 116.944 117.800 -0.856 RESID 69 (V): HA 3.520 3.520 3.932 -0.412 RESID 69 (V): C 178.412 178.412 176.464 1.948 RESID 69 (V): CA 65.337 65.337 63.224 2.114 RESID 69 (V): CB 32.036 32.036 31.032 1.004 RESID 69 (V): H 8.270 8.270 8.294 -0.024 RESID 70 (G): N 107.728 107.728 108.103 -0.375 RESID 70 (G): C 175.604 175.604 175.319 0.285 RESID 70 (G): CA 47.409 47.409 46.443 0.966 RESID 70 (G): H 7.410 7.410 7.506 -0.096 RESID 71 (G): N 110.879 110.879 113.823 -2.944 RESID 71 (G): C 174.597 174.597 174.368 0.229 RESID 71 (G): CA 45.176 45.176 45.377 -0.201 RESID 71 (G): H 8.850 8.850 8.750 0.100 RESID 72 (C): N 118.581 118.581 118.072 0.509 RESID 72 (C): HA 4.510 4.510 4.779 -0.269 RESID 72 (C): C 174.262 174.262 174.689 -0.427 RESID 72 (C): CA 60.013 60.013 58.257 1.756 RESID 72 (C): CB 29.295 29.295 30.189 -0.894 RESID 72 (C): H 7.643 7.643 7.848 -0.205 RESID 73 (C): N 120.200 120.200 123.821 -3.621 RESID 73 (C): HA 4.534 4.534 4.844 -0.310 RESID 73 (C): C 173.377 173.377 174.013 -0.636 RESID 73 (C): CA 59.588 59.588 59.360 0.228 RESID 73 (C): CB 28.046 28.046 28.779 -0.733 RESID 73 (C): H 9.000 9.000 9.283 -0.283 RESID 74 (Y): N 119.073 119.073 118.350 0.723 RESID 74 (Y): HA 5.590 5.590 5.582 0.008 RESID 74 (Y): C 173.177 173.177 173.829 -0.652 RESID 74 (Y): CA 55.286 55.286 56.107 -0.821 RESID 74 (Y): CB 41.876 41.876 41.624 0.252 RESID 74 (Y): H 8.145 8.145 8.303 -0.158 RESID 75 (R): N 115.555 115.555 119.035 -3.480 RESID 75 (R): HA 4.630 4.630 4.769 -0.139 RESID 75 (R): C 174.323 174.323 174.191 0.132 RESID 75 (R): CA 53.850 53.850 53.768 0.082 RESID 75 (R): CB 33.100 33.100 35.558 -2.458 RESID 75 (R): H 9.010 9.010 9.045 -0.035 RESID 76 (V): N 123.081 123.081 123.856 -0.775 RESID 76 (V): HA 4.559 4.559 4.519 0.040 RESID 76 (V): C 176.794 176.794 175.828 0.966 RESID 76 (V): CA 62.885 62.885 62.394 0.491 RESID 76 (V): CB 32.178 32.178 31.805 0.373 RESID 76 (V): H 8.516 8.516 8.532 -0.016 RESID 77 (N): N 125.850 125.850 124.863 0.987 RESID 77 (N): HA 4.870 4.870 4.897 -0.027 RESID 77 (N): C 173.420 173.420 173.798 -0.378 RESID 77 (N): CA 52.036 52.036 52.552 -0.516 RESID 77 (N): CB 38.520 38.520 42.261 -3.741 RESID 77 (N): H 8.830 8.830 8.987 -0.157 RESID 78 (N): N 124.122 124.122 121.891 2.231 RESID 78 (N): HA 5.340 5.340 4.978 0.362 RESID 78 (N): C 178.320 178.320 175.595 2.725 RESID 78 (N): CA 51.974 51.974 52.837 -0.863 RESID 78 (N): CB 37.070 37.070 39.895 -2.825 RESID 78 (N): H 8.674 8.674 8.749 -0.075 RESID 79 (S): N 117.790 117.790 118.707 -0.917 RESID 79 (S): HA 4.130 4.130 4.142 -0.012 RESID 79 (S): CA 62.100 62.100 62.425 -0.325 RESID 79 (S): CB 63.000 63.000 63.228 -0.228 RESID 79 (S): H 8.120 8.120 8.920 -0.800 RESID 80 (L): N 121.409 121.409 120.898 0.511 RESID 80 (L): HA 4.470 4.470 3.802 0.668 RESID 80 (L): C 177.679 177.679 178.407 -0.728 RESID 80 (L): CA 55.759 55.759 57.278 -1.519 RESID 80 (L): CB 41.500 41.500 41.472 0.028 RESID 80 (L): H 7.995 7.995 8.330 -0.335 RESID 81 (D): N 121.703 121.703 118.603 3.100 RESID 81 (D): HA 5.126 5.126 4.258 0.868 RESID 81 (D): C 176.794 176.794 177.665 -0.871 RESID 81 (D): CA 56.400 56.400 57.354 -0.954 RESID 81 (D): CB 40.250 40.250 40.867 -0.617 RESID 81 (D): H 8.343 8.343 8.335 0.008 RESID 82 (H): HA 4.460 4.460 4.592 -0.132 RESID 82 (H): C 175.269 175.269 176.202 -0.933 RESID 82 (H): CA 57.900 57.900 57.624 0.276 RESID 82 (H): CB 29.766 29.766 29.403 0.363 RESID 83 (E): N 118.678 118.678 118.887 -0.209 RESID 83 (E): HA 4.160 4.160 3.846 0.314 RESID 83 (E): C 174.903 174.903 177.148 -2.245 RESID 83 (E): CA 56.800 56.800 57.773 -0.973 RESID 83 (E): CB 32.563 32.563 29.772 2.791 RESID 83 (E): H 7.480 7.480 7.595 -0.115 RESID 84 (Y): N 119.069 119.069 116.772 2.297 RESID 84 (Y): HA 4.730 4.730 4.681 0.049 RESID 84 (Y): C 173.346 173.346 175.828 -2.482 RESID 84 (Y): CA 55.095 55.095 58.600 -3.505 RESID 84 (Y): CB 41.449 41.449 39.856 1.593 RESID 84 (Y): H 8.207 8.207 7.476 0.731 RESID 85 (Q): N 119.850 119.850 117.355 2.495 RESID 85 (Q): HA 4.792 4.792 4.921 -0.129 RESID 85 (Q): C 175.238 175.238 174.184 1.054 RESID 85 (Q): CA 53.100 53.100 53.248 -0.148 RESID 85 (Q): CB 29.488 29.488 30.233 -0.745 RESID 85 (Q): H 8.388 8.388 7.600 0.788 RESID 86 (P): HA 4.440 4.440 4.365 0.075 RESID 86 (P): C 176.916 176.916 176.526 0.390 RESID 86 (P): CA 62.600 62.600 63.309 -0.709 RESID 86 (P): CB 31.648 31.648 32.042 -0.394 RESID 87 (R): N 120.985 120.985 119.344 1.641 RESID 87 (R): HA 4.410 4.410 4.159 0.251 RESID 87 (R): CA 55.600 55.600 55.904 -0.304 RESID 87 (R): CB 30.670 30.670 30.120 0.550 RESID 87 (R): H 8.271 8.271 8.058 0.213 RESID 88 (P): HA 4.470 4.470 4.579 -0.109 RESID 88 (P): CA 63.200 63.200 62.499 0.701 RESID 88 (P): CB 32.270 32.270 31.592 0.678 RESID 89 (V): N 125.533 125.533 125.214 0.319 RESID 89 (V): HA 3.490 3.490 3.649 -0.159 RESID 89 (V): C 176.733 176.733 177.228 -0.495 RESID 89 (V): CA 67.473 67.473 66.420 1.053 RESID 89 (V): CB 31.700 31.700 31.483 0.217 RESID 89 (V): H 8.708 8.708 7.873 0.835 RESID 90 (E): N 117.208 117.208 119.995 -2.787 RESID 90 (E): HA 4.010 4.010 4.034 -0.024 RESID 90 (E): C 179.510 179.510 178.428 1.082 RESID 90 (E): CA 59.800 59.800 59.297 0.503 RESID 90 (E): CB 28.719 28.719 28.028 0.691 RESID 90 (E): H 9.360 9.360 8.757 0.603 RESID 91 (V): N 119.850 119.850 120.865 -1.015 RESID 91 (V): HA 3.840 3.840 3.735 0.105 RESID 91 (V): C 178.381 178.381 178.451 -0.070 RESID 91 (V): CA 64.906 64.906 65.559 -0.654 RESID 91 (V): CB 31.890 31.890 31.445 0.445 RESID 91 (V): H 7.137 7.137 7.895 -0.758 RESID 92 (I): N 122.443 122.443 121.104 1.339 RESID 92 (I): HA 3.300 3.300 4.053 -0.753 RESID 92 (I): C 177.766 177.766 178.895 -1.129 RESID 92 (I): CA 66.448 66.448 62.156 4.292 RESID 92 (I): CB 38.663 38.663 36.667 1.996 RESID 92 (I): H 8.010 8.010 8.012 -0.002 RESID 93 (I): N 115.255 115.255 119.829 -4.574 RESID 93 (I): HA 3.514 3.514 3.530 -0.016 RESID 93 (I): C 177.984 177.984 178.089 -0.105 RESID 93 (I): CA 64.959 64.959 65.989 -1.030 RESID 93 (I): CB 36.933 36.933 37.501 -0.568 RESID 93 (I): H 8.310 8.310 8.194 0.116 RESID 94 (S): N 115.268 115.268 115.223 0.045 RESID 94 (S): HA 4.120 4.120 4.026 0.094 RESID 94 (S): C 176.886 176.886 176.861 0.025 RESID 94 (S): CA 62.300 62.300 61.695 0.605 RESID 94 (S): H 7.929 7.929 8.467 -0.538 RESID 95 (S): N 117.795 117.795 118.270 -0.475 RESID 95 (S): HA 4.218 4.218 4.115 0.103 RESID 95 (S): C 176.886 176.886 176.276 0.610 RESID 95 (S): CA 62.100 62.100 61.352 0.748 RESID 95 (S): CB 63.000 63.000 63.032 -0.032 RESID 95 (S): H 8.160 8.160 8.235 -0.075 RESID 96 (A): HA 3.900 3.900 4.068 -0.168 RESID 96 (A): C 179.510 179.510 179.421 0.089 RESID 96 (A): CA 55.120 55.120 55.425 -0.305 RESID 96 (A): CB 19.686 19.686 18.339 1.347 RESID 96 (A): H 8.106 8.106 7.789 0.317 RESID 97 (K): N 115.846 115.846 118.283 -2.437 RESID 97 (K): HA 3.800 3.800 4.006 -0.206 RESID 97 (K): C 179.711 179.711 178.956 0.755 RESID 97 (K): CA 60.226 60.226 58.950 1.276 RESID 97 (K): CB 32.563 32.563 32.379 0.184 RESID 97 (K): H 8.240 8.240 8.041 0.199 RESID 98 (E): N 117.018 117.018 117.924 -0.906 RESID 98 (E): HA 4.140 4.140 4.105 0.035 RESID 98 (E): C 177.313 177.313 177.706 -0.393 RESID 98 (E): CA 58.099 58.099 58.943 -0.844 RESID 98 (E): CB 29.918 29.918 30.346 -0.428 RESID 98 (E): H 7.500 7.500 8.082 -0.582 RESID 99 (M): N 114.669 114.669 114.797 -0.128 RESID 99 (M): HA 4.520 4.520 4.479 0.041 RESID 99 (M): C 175.909 175.909 176.623 -0.714 RESID 99 (M): CA 55.049 55.049 56.548 -1.499 RESID 99 (M): CB 33.716 33.716 34.118 -0.402 RESID 99 (M): H 7.380 7.380 8.094 -0.714 RESID 100 (V): N 119.167 119.167 121.000 -1.833 RESID 100 (V): HA 3.250 3.250 3.583 -0.333 RESID 100 (V): C 177.038 177.038 175.968 1.070 RESID 100 (V): CA 65.916 65.916 65.240 0.676 RESID 100 (V): CB 31.410 31.410 31.755 -0.345 RESID 100 (V): H 7.060 7.060 7.815 -0.755 RESID 101 (G): N 116.705 116.705 116.097 0.608 RESID 101 (G): C 174.750 174.750 174.507 0.243 RESID 101 (G): CA 44.431 44.431 44.656 -0.225 RESID 101 (G): H 8.971 8.971 8.274 0.697 RESID 102 (Q): N 120.004 120.004 121.080 -1.076 RESID 102 (Q): HA 4.208 4.208 4.327 -0.119 RESID 102 (Q): C 174.994 174.994 175.233 -0.239 RESID 102 (Q): CA 56.663 56.663 56.070 0.593 RESID 102 (Q): CB 29.000 29.000 29.834 -0.834 RESID 102 (Q): H 8.120 8.120 8.272 -0.152 RESID 103 (K): N 120.534 120.534 120.193 0.341 RESID 103 (K): HA 5.220 5.220 5.207 0.013 RESID 103 (K): C 176.733 176.733 175.785 0.948 RESID 103 (K): CA 54.642 54.642 55.123 -0.481 RESID 103 (K): CB 34.196 34.196 35.463 -1.267 RESID 103 (K): H 8.343 8.343 8.352 -0.009 RESID 104 (M): N 119.872 119.872 122.696 -2.824 RESID 104 (M): HA 4.710 4.710 4.822 -0.112 RESID 104 (M): C 174.231 174.231 174.409 -0.178 RESID 104 (M): CA 54.276 54.276 54.983 -0.707 RESID 104 (M): CB 36.695 36.695 36.747 -0.052 RESID 104 (M): H 8.544 8.544 8.884 -0.340 RESID 105 (K): N 121.148 121.148 121.157 -0.009 RESID 105 (K): HA 4.370 4.370 4.518 -0.148 RESID 105 (K): C 175.517 175.517 177.115 -1.598 RESID 105 (K): CA 57.000 57.000 55.892 1.108 RESID 105 (K): CB 32.851 32.851 34.875 -2.024 RESID 105 (K): H 8.330 8.330 8.402 -0.072 RESID 106 (Y): CA 59.647 59.647 59.913 -0.266 RESID 106 (Y): CB 38.086 38.086 37.680 0.406 RESID 107 (S): N 114.669 114.669 116.576 -1.907 RESID 107 (S): HA 4.507 4.507 4.488 0.019 RESID 107 (S): C 178.002 178.002 174.687 3.315 RESID 107 (S): CA 55.552 55.552 58.710 -3.158 RESID 107 (S): CB 74.790 74.790 63.890 10.900 RESID 107 (S): H 8.290 8.290 8.250 0.040 RESID 108 (I): HA 4.221 4.221 4.128 0.093 RESID 108 (I): CA 60.800 60.800 61.129 -0.329 RESID 108 (I): CB 38.400 38.400 39.562 -1.162 RESID 109 (V): HA 4.130 4.130 3.847 0.283 RESID 109 (V): CA 62.670 62.670 65.485 -2.815 RESID 109 (V): CB 32.530 32.530 31.742 0.788 RESID 110 (S): HA 4.360 4.360 4.160 0.200 RESID 110 (S): C 174.079 174.079 176.306 -2.227 RESID 110 (S): CA 58.670 58.670 61.934 -3.264 RESID 110 (S): CB 63.736 63.736 62.812 0.924 RESID 110 (S): H 8.130 8.130 8.625 -0.495 RESID 111 (R): N 121.671 121.671 121.718 -0.047 RESID 111 (R): HA 4.250 4.250 4.222 0.028 RESID 111 (R): C 175.391 175.391 178.580 -3.189 RESID 111 (R): CA 56.237 56.237 57.953 -1.716 RESID 111 (R): CB 30.687 30.687 29.539 1.148 RESID 111 (R): H 8.239 8.239 7.910 0.329 RESID 112 (N): N 121.899 121.899 119.809 2.090 RESID 112 (N): HA 4.790 4.790 4.650 0.140 RESID 112 (N): C 175.526 175.526 177.453 -1.927 RESID 112 (N): CA 55.705 55.705 56.739 -1.034 RESID 112 (N): CB 38.328 38.328 38.043 0.285 RESID 112 (N): H 8.110 8.110 8.600 -0.489 RESID 113 (C): HA 4.488 4.488 4.447 0.041 RESID 113 (C): C 176.337 176.337 176.425 -0.088 RESID 113 (C): CA 61.609 61.609 63.642 -2.033 RESID 113 (C): CB 27.200 27.200 28.017 -0.817 RESID 113 (C): H 7.120 7.120 8.084 -0.964 RESID 114 (E): N 124.923 124.923 121.144 3.779 RESID 114 (E): HA 3.448 3.448 4.013 -0.565 RESID 114 (E): C 177.862 177.862 178.452 -0.590 RESID 114 (E): CA 58.577 58.577 59.919 -1.342 RESID 114 (E): CB 30.110 30.110 29.698 0.412 RESID 114 (E): H 7.780 7.780 8.654 -0.874 RESID 115 (H): N 119.320 119.320 119.671 -0.351 RESID 115 (H): HA 4.370 4.370 4.353 0.017 RESID 115 (H): C 177.161 177.161 177.305 -0.144 RESID 115 (H): CA 58.600 58.600 58.656 -0.056 RESID 115 (H): CB 30.400 30.400 30.415 -0.015 RESID 115 (H): H 8.047 8.047 8.739 -0.692 RESID 116 (F): N 117.150 117.150 121.147 -3.997 RESID 116 (F): HA 4.350 4.350 4.001 0.349 RESID 116 (F): CA 61.077 61.077 60.938 0.139 RESID 116 (F): CB 39.700 39.700 38.944 0.756 RESID 116 (F): H 8.164 8.164 8.070 0.094 RESID 117 (V): N 108.248 108.248 114.510 -6.262 RESID 117 (V): HA 3.850 3.850 2.943 0.907 RESID 117 (V): C 177.984 177.984 177.330 0.654 RESID 117 (V): CA 64.427 64.427 65.444 -1.017 RESID 117 (V): CB 30.398 30.398 30.544 -0.146 RESID 117 (V): H 7.142 7.142 8.105 -0.963 RESID 118 (T): N 117.385 117.385 117.174 0.211 RESID 118 (T): HA 4.030 4.030 3.929 0.101 RESID 118 (T): C 178.253 178.253 176.671 1.582 RESID 118 (T): CA 66.714 66.714 67.013 -0.299 RESID 118 (T): CB 68.271 68.271 68.356 -0.085 RESID 118 (T): H 8.435 8.435 8.238 0.197 RESID 119 (Q): N 121.710 121.710 120.819 0.891 RESID 119 (Q): HA 3.890 3.890 3.963 -0.073 RESID 119 (Q): CA 58.849 58.849 58.986 -0.137 RESID 119 (Q): CB 27.730 27.730 28.135 -0.405 RESID 119 (Q): H 8.063 8.063 7.981 0.082 RESID 120 (L): N 117.995 117.995 120.354 -2.359 RESID 120 (L): HA 3.840 3.840 4.013 -0.173 RESID 120 (L): C 178.351 178.351 178.689 -0.338 RESID 120 (L): CA 57.360 57.360 57.608 -0.248 RESID 120 (L): CB 42.076 42.076 41.739 0.337 RESID 120 (L): H 6.858 6.858 7.479 -0.621 RESID 121 (R): N 117.193 117.193 116.719 0.474 RESID 121 (R): HA 3.920 3.920 4.046 -0.126 RESID 121 (R): C 175.330 175.330 177.998 -2.668 RESID 121 (R): CA 59.200 59.200 57.706 1.494 RESID 121 (R): CB 30.256 30.256 29.156 1.100 RESID 121 (R): H 7.650 7.650 8.070 -0.420 RESID 122 (Y): N 111.968 111.968 122.930 -10.962 RESID 122 (Y): HA 4.640 4.640 4.191 0.449 RESID 122 (Y): C 176.794 176.794 177.138 -0.344 RESID 122 (Y): CA 58.577 58.577 60.740 -2.163 RESID 122 (Y): CB 39.674 39.674 38.070 1.604 RESID 122 (Y): H 8.110 8.110 7.817 0.293 RESID 123 (G): N 109.613 109.613 105.161 4.452 RESID 123 (G): C 172.370 172.370 175.274 -2.904 RESID 123 (G): CA 45.016 45.016 46.541 -1.525 RESID 123 (G): H 7.970 7.970 8.066 -0.096 RESID 124 (K): N 118.288 118.288 116.832 1.456 RESID 124 (K): HA 4.340 4.340 4.422 -0.082 RESID 124 (K): C 174.514 174.514 176.476 -1.962 RESID 124 (K): CA 55.440 55.440 55.799 -0.359 RESID 124 (K): CB 33.908 33.908 34.431 -0.523 RESID 124 (K): H 7.540 7.540 7.808 -0.268 N HA C CA CB H RESID 7 (E): 0.596 -0.116 0.053 0.220 -2.185 -0.182 RESID 8 (P): ----- -0.227 ----- -0.280 -1.250 ----- RESID 9 (K): 0.950 0.246 -1.308 0.114 -0.042 0.978 RESID 10 (P): ----- -0.696 ----- 1.056 -0.583 ----- RESID 11 (G): -1.832 ----- -2.071 -0.266 ----- 0.152 RESID 12 (D): -1.665 -0.065 0.897 -0.162 0.329 0.277 RESID 13 (L): 3.438 -0.675 0.571 0.397 -4.076 0.860 RESID 14 (I): 3.278 -0.402 -2.736 -2.733 -2.791 -0.196 RESID 15 (E): 2.900 -1.409 -1.621 -1.285 0.905 -0.546 RESID 16 (I): 1.771 -0.554 0.354 0.455 -0.671 -0.569 RESID 17 (F): -0.021 -0.230 -0.534 0.555 0.951 -0.720 RESID 18 (R): 2.708 0.492 -0.631 -3.417 -0.371 -0.226 RESID 19 (L): 6.999 -0.216 -0.805 2.665 -4.827 0.419 RESID 20 (G): 6.548 ----- -1.303 -1.230 ----- -0.257 RESID 21 (Y): -5.932 0.474 -3.868 -1.950 -0.608 -0.582 RESID 22 (E): -0.377 1.263 0.894 -0.656 4.574 0.440 RESID 23 (H): 1.820 0.697 -2.417 -0.868 1.626 0.338 RESID 24 (W): 2.078 0.390 -0.550 -0.767 1.678 -2.023 RESID 25 (A): -3.475 -0.967 -2.026 0.006 -0.655 -0.331 RESID 26 (L): 1.054 0.055 0.832 0.151 -0.408 -0.194 RESID 27 (Y): -1.239 -0.114 -0.206 2.279 0.838 0.780 RESID 28 (I): -2.525 0.427 -0.717 -1.099 1.215 0.479 RESID 29 (G): ----- ----- ----- -0.222 ----- -0.278 RESID 30 (D): ----- 0.194 -51.402 -0.185 -0.308 ----- RESID 31 (G): 22.271 ----- 1.586 0.194 ----- 0.675 RESID 32 (Y): -2.600 -0.202 -0.627 -0.409 1.749 0.282 RESID 33 (V): -4.425 0.074 -0.335 -2.145 -0.512 -0.130 RESID 34 (I): -3.873 0.171 -0.843 1.535 1.727 0.074 RESID 35 (H): 2.296 -0.424 -2.179 -0.501 2.054 0.041 RESID 36 (L): 1.022 -0.616 -1.954 0.662 -3.148 0.952 RESID 37 (A): 0.513 -0.666 -0.051 0.389 -0.041 -0.912 RESID 39 (P): ----- -0.159 ----- -0.529 0.170 ----- RESID 41 (E): ----- 0.051 ----- -0.235 1.183 ----- RESID 42 (Y): ----- 0.371 ----- ----- ----- ----- RESID 43 (P): ----- 0.122 ----- 1.501 -0.712 ----- RESID 44 (G): 1.805 ----- 0.359 0.620 ----- -0.560 RESID 45 (A): 0.097 -0.315 -3.075 1.235 -0.095 0.840 RESID 46 (G): -2.553 ----- 0.514 1.009 ----- 0.523 RESID 47 (S): ----- ----- 4.839 0.737 13.090 ----- RESID 48 (S): 4.576 -0.314 4.431 -3.490 4.068 0.686 RESID 49 (S): ----- -0.126 0.467 0.133 0.233 ----- RESID 50 (V): 2.713 -0.164 2.397 0.510 -2.615 0.873 RESID 51 (F): ----- -0.098 ----- 0.201 -0.457 ----- RESID 52 (S): -2.453 -0.164 -0.564 0.265 1.853 -0.127 RESID 53 (V): 2.353 0.137 1.167 -0.568 0.126 -0.254 RESID 54 (L): -1.631 -0.343 0.294 -0.653 -2.209 -1.168 RESID 55 (S): -0.086 0.148 ----- -2.750 -0.137 -0.861 RESID 56 (N): ----- 0.490 0.651 -2.783 1.766 ----- RESID 57 (S): -1.035 0.104 -0.265 1.110 -1.009 0.124 RESID 58 (A): 1.797 0.052 -1.259 -0.532 2.377 -0.143 RESID 59 (E): -0.791 -0.074 0.795 -0.882 0.162 -0.456 RESID 60 (V): -2.167 0.082 1.338 0.178 -1.250 -0.478 RESID 61 (K): 1.664 0.249 0.234 1.371 1.167 0.196 RESID 62 (R): 2.245 0.258 0.569 -0.634 -1.375 0.237 RESID 63 (E): 1.957 0.168 0.098 0.018 2.545 -0.282 RESID 64 (R): 2.280 -0.792 0.243 1.383 -1.744 0.625 RESID 65 (L): -1.835 -0.279 0.128 0.095 -0.578 -0.222 RESID 66 (E): -1.224 0.036 -0.083 0.207 0.516 0.868 RESID 67 (D): -2.383 0.025 ----- -0.196 -0.621 -0.745 RESID 68 (V): -0.221 0.067 -0.472 -0.614 0.297 -0.380 RESID 69 (V): -0.856 -0.412 1.948 2.114 1.004 -0.024 RESID 70 (G): -0.375 ----- 0.285 0.966 ----- -0.096 RESID 71 (G): -2.944 ----- 0.229 -0.201 ----- 0.100 RESID 72 (C): 0.509 -0.269 -0.427 1.756 -0.894 -0.205 RESID 73 (C): -3.621 -0.310 -0.636 0.228 -0.733 -0.283 RESID 74 (Y): 0.723 0.008 -0.652 -0.821 0.252 -0.158 RESID 75 (R): -3.480 -0.139 0.132 0.082 -2.458 -0.035 RESID 76 (V): -0.775 0.040 0.966 0.491 0.373 -0.016 RESID 77 (N): 0.987 -0.027 -0.378 -0.516 -3.741 -0.157 RESID 78 (N): 2.231 0.362 2.725 -0.863 -2.825 -0.075 RESID 79 (S): -0.917 -0.012 ----- -0.325 -0.228 -0.800 RESID 80 (L): 0.511 0.668 -0.728 -1.519 0.028 -0.335 RESID 81 (D): 3.100 0.868 -0.871 -0.954 -0.617 0.008 RESID 82 (H): ----- -0.132 -0.933 0.276 0.363 ----- RESID 83 (E): -0.209 0.314 -2.245 -0.973 2.791 -0.115 RESID 84 (Y): 2.297 0.049 -2.482 -3.505 1.593 0.731 RESID 85 (Q): 2.495 -0.129 1.054 -0.148 -0.745 0.788 RESID 86 (P): ----- 0.075 0.390 -0.709 -0.394 ----- RESID 87 (R): 1.641 0.251 ----- -0.304 0.550 0.213 RESID 88 (P): ----- -0.109 ----- 0.701 0.678 ----- RESID 89 (V): 0.319 -0.159 -0.495 1.053 0.217 0.835 RESID 90 (E): -2.787 -0.024 1.082 0.503 0.691 0.603 RESID 91 (V): -1.015 0.105 -0.070 -0.654 0.445 -0.758 RESID 92 (I): 1.339 -0.753 -1.129 4.292 1.996 -0.002 RESID 93 (I): -4.574 -0.016 -0.105 -1.030 -0.568 0.116 RESID 94 (S): 0.045 0.094 0.025 0.605 ----- -0.538 RESID 95 (S): -0.475 0.103 0.610 0.748 -0.032 -0.075 RESID 96 (A): ----- -0.168 0.089 -0.305 1.347 0.317 RESID 97 (K): -2.437 -0.206 0.755 1.276 0.184 0.199 RESID 98 (E): -0.906 0.035 -0.393 -0.844 -0.428 -0.582 RESID 99 (M): -0.128 0.041 -0.714 -1.499 -0.402 -0.714 RESID 100 (V): -1.833 -0.333 1.070 0.676 -0.345 -0.755 RESID 101 (G): 0.608 ----- 0.243 -0.225 ----- 0.697 RESID 102 (Q): -1.076 -0.119 -0.239 0.593 -0.834 -0.152 RESID 103 (K): 0.341 0.013 0.948 -0.481 -1.267 -0.009 RESID 104 (M): -2.824 -0.112 -0.178 -0.707 -0.052 -0.340 RESID 105 (K): -0.009 -0.148 -1.598 1.108 -2.024 -0.072 RESID 106 (Y): ----- ----- ----- -0.266 0.406 ----- RESID 107 (S): -1.907 0.019 3.315 -3.158 10.900 0.040 RESID 108 (I): ----- 0.093 ----- -0.329 -1.162 ----- RESID 109 (V): ----- 0.283 ----- -2.815 0.788 ----- RESID 110 (S): ----- 0.200 -2.227 -3.264 0.924 -0.495 RESID 111 (R): -0.047 0.028 -3.189 -1.716 1.148 0.329 RESID 112 (N): 2.090 0.140 -1.927 -1.034 0.285 -0.489 RESID 113 (C): ----- 0.041 -0.088 -2.033 -0.817 -0.964 RESID 114 (E): 3.779 -0.565 -0.590 -1.342 0.412 -0.874 RESID 115 (H): -0.351 0.017 -0.144 -0.056 -0.015 -0.692 RESID 116 (F): -3.997 0.349 ----- 0.139 0.756 0.094 RESID 117 (V): -6.262 0.907 0.654 -1.017 -0.146 -0.963 RESID 118 (T): 0.211 0.101 1.582 -0.299 -0.085 0.197 RESID 119 (Q): 0.891 -0.073 ----- -0.137 -0.405 0.082 RESID 120 (L): -2.359 -0.173 -0.338 -0.248 0.337 -0.621 RESID 121 (R): 0.474 -0.126 -2.668 1.494 1.100 -0.420 RESID 122 (Y): -10.962 0.449 -0.344 -2.163 1.604 0.293 RESID 123 (G): 4.452 ----- -2.904 -1.525 ----- -0.096 RESID 124 (K): 1.456 -0.082 -1.962 -0.359 -0.523 -0.268 DATA CS_STAT_INFO N RMS: 3.529 ppm Count: 95 Average Difference: -0.113 +/- 3.546 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 122 Average Difference: -0.016 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 5.400 ppm Count: 98 Average Difference: 0.742 +/- 5.376 ppm DATA CS_STAT_INFO CA RMS: 1.315 ppm Count: 116 Average Difference: 0.261 +/- 1.294 ppm DATA CS_STAT_INFO CB RMS: 2.235 ppm Count: 105 Average Difference: -0.193 +/- 2.237 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 99 Average Difference: 0.077 +/- 0.542 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 6 (Q): HA 4.299 4.299 4.329 -0.030 RESID 6 (Q): CA 55.174 55.174 55.870 -0.695 RESID 6 (Q): CB 29.776 29.776 30.892 -1.116 RESID 7 (E): N 124.232 124.232 125.023 -0.791 RESID 7 (E): HA 4.497 4.497 4.602 -0.105 RESID 7 (E): C 174.079 174.079 174.585 -0.506 RESID 7 (E): CA 53.950 53.950 52.772 1.178 RESID 7 (E): CB 29.912 29.912 31.287 -1.375 RESID 7 (E): H 8.346 8.346 8.569 -0.223 RESID 8 (P): HA 4.360 4.360 4.450 -0.090 RESID 8 (P): CA 62.398 62.398 62.457 -0.059 RESID 8 (P): CB 31.400 31.400 32.434 -1.034 RESID 9 (K): N 122.291 122.291 120.500 1.791 RESID 9 (K): HA 4.886 4.886 4.654 0.232 RESID 9 (K): C 174.180 174.180 175.631 -1.451 RESID 9 (K): CA 53.070 53.070 52.605 0.465 RESID 9 (K): CB 32.224 32.224 32.144 0.080 RESID 9 (K): H 9.360 9.360 8.360 1.000 RESID 10 (P): HA 3.910 3.910 4.771 -0.861 RESID 10 (P): CA 64.534 64.534 63.618 0.916 RESID 10 (P): CB 31.263 31.263 31.698 -0.435 RESID 11 (G): N 112.911 112.911 113.580 -0.669 RESID 11 (G): C 172.156 172.156 173.555 -1.399 RESID 11 (G): CA 44.963 44.963 45.112 -0.149 RESID 11 (G): H 9.370 9.370 9.236 0.134 RESID 12 (D): N 120.534 120.534 120.519 0.015 RESID 12 (D): HA 4.870 4.870 4.996 -0.126 RESID 12 (D): C 175.879 175.879 174.730 1.149 RESID 12 (D): CA 55.120 55.120 52.985 2.135 RESID 12 (D): CB 42.845 42.845 43.599 -0.754 RESID 12 (D): H 8.280 8.280 8.100 0.180 RESID 13 (L): N 119.585 119.585 121.867 -2.282 RESID 13 (L): HA 4.968 4.968 5.214 -0.246 RESID 13 (L): C 176.156 176.156 176.619 -0.463 RESID 13 (L): CA 53.900 53.900 54.253 -0.353 RESID 13 (L): CB 41.246 41.246 42.593 -1.347 RESID 13 (L): H 9.084 9.084 8.700 0.384 RESID 14 (I): N 121.397 121.397 124.535 -3.138 RESID 14 (I): HA 4.610 4.610 4.820 -0.210 RESID 14 (I): C 172.370 172.370 175.681 -3.311 RESID 14 (I): CA 57.992 57.992 60.284 -2.292 RESID 14 (I): CB 39.097 39.097 39.106 -0.009 RESID 14 (I): H 9.220 9.220 9.454 -0.234 RESID 15 (E): N 129.258 129.258 127.384 1.874 RESID 15 (E): HA 3.246 3.246 4.512 -1.266 RESID 15 (E): C 173.896 173.896 175.616 -1.720 RESID 15 (E): CA 54.323 54.323 55.387 -1.064 RESID 15 (E): CB 31.698 31.698 30.522 1.176 RESID 15 (E): H 8.630 8.630 9.178 -0.548 RESID 16 (I): N 125.034 125.034 123.972 1.062 RESID 16 (I): HA 4.120 4.120 4.553 -0.433 RESID 16 (I): C 175.452 175.452 175.732 -0.280 RESID 16 (I): CA 60.500 60.500 58.210 2.290 RESID 16 (I): CB 40.200 40.200 37.800 2.400 RESID 16 (I): H 8.568 8.568 9.114 -0.546 RESID 17 (F): N 126.755 126.755 128.605 -1.850 RESID 17 (F): HA 4.510 4.510 4.662 -0.151 RESID 17 (F): C 175.487 175.487 176.059 -0.572 RESID 17 (F): CA 58.939 58.939 57.884 1.055 RESID 17 (F): CB 37.610 37.610 36.376 1.234 RESID 17 (F): H 8.505 8.505 9.184 -0.679 RESID 18 (R): N 124.386 124.386 122.753 1.633 RESID 18 (R): HA 4.630 4.630 4.113 0.517 RESID 18 (R): C 175.244 175.244 175.930 -0.686 RESID 18 (R): CA 54.482 54.482 57.880 -3.397 RESID 18 (R): CB 30.206 30.206 30.598 -0.392 RESID 18 (R): H 7.699 7.699 8.107 -0.408 RESID 19 (L): N 121.271 121.271 113.585 7.686 RESID 19 (L): HA 4.440 4.440 4.754 -0.314 RESID 19 (L): C 176.337 176.337 177.725 -1.388 RESID 19 (L): CA 56.400 56.400 54.449 1.951 RESID 19 (L): CB 40.296 40.296 42.640 -2.344 RESID 19 (L): H 8.158 8.158 7.582 0.576 RESID 20 (G): N 115.594 115.594 107.764 7.830 RESID 20 (G): C 173.438 173.438 173.386 0.052 RESID 20 (G): CA 45.870 45.870 46.226 -0.356 RESID 20 (G): H 8.679 8.679 8.748 -0.069 RESID 21 (Y): N 115.815 115.815 118.823 -3.008 RESID 21 (Y): HA 4.760 4.760 4.579 0.181 RESID 21 (Y): C 171.973 171.973 173.034 -1.061 RESID 21 (Y): CA 56.800 56.800 57.777 -0.977 RESID 21 (Y): CB 38.520 38.520 41.200 -2.679 RESID 21 (Y): H 7.430 7.430 7.745 -0.315 RESID 22 (E): N 116.614 116.614 123.072 -6.458 RESID 22 (E): HA 5.170 5.170 4.725 0.445 RESID 22 (E): C 175.269 175.269 174.865 0.404 RESID 22 (E): CA 56.190 56.190 54.681 1.509 RESID 22 (E): CB 32.082 32.082 30.086 1.996 RESID 22 (E): H 8.240 8.240 7.659 0.581 RESID 23 (H): N 122.075 122.075 121.744 0.331 RESID 23 (H): HA 5.580 5.580 4.836 0.744 RESID 23 (H): C 172.584 172.584 175.029 -2.445 RESID 23 (H): CA 54.300 54.300 54.909 -0.609 RESID 23 (H): CB 34.388 34.388 33.027 1.361 RESID 23 (H): H 8.945 8.945 8.796 0.149 RESID 24 (W): N 124.449 124.449 124.060 0.389 RESID 24 (W): HA 5.690 5.690 5.201 0.489 RESID 24 (W): C 174.597 174.597 175.693 -1.096 RESID 24 (W): CA 55.705 55.705 57.196 -1.491 RESID 24 (W): CB 33.377 33.377 31.130 2.247 RESID 24 (W): H 6.819 6.819 8.966 -2.147 RESID 25 (A): N 121.132 121.132 123.402 -2.270 RESID 25 (A): HA 4.876 4.876 5.672 -0.796 RESID 25 (A): C 173.041 173.041 175.193 -2.152 RESID 25 (A): CA 50.281 50.281 50.666 -0.385 RESID 25 (A): CB 22.953 22.953 23.368 -0.415 RESID 25 (A): H 9.340 9.340 9.576 -0.236 RESID 26 (L): N 122.445 122.445 124.020 -1.575 RESID 26 (L): HA 5.260 5.260 5.414 -0.154 RESID 26 (L): C 175.848 175.848 175.547 0.301 RESID 26 (L): CA 53.365 53.365 52.572 0.793 RESID 26 (L): CB 45.343 45.343 44.740 0.603 RESID 26 (L): H 8.850 8.850 9.115 -0.265 RESID 27 (Y): N 127.978 127.978 129.614 -1.636 RESID 27 (Y): HA 4.770 4.770 4.795 -0.025 RESID 27 (Y): C 175.848 175.848 176.132 -0.284 RESID 27 (Y): CA 59.641 59.641 57.715 1.926 RESID 27 (Y): CB 38.670 38.670 37.528 1.142 RESID 27 (Y): H 9.747 9.747 8.811 0.936 RESID 28 (I): N 119.679 119.679 122.024 -2.345 RESID 28 (I): HA 4.557 4.557 4.149 0.408 RESID 28 (I): C 174.750 174.750 175.665 -0.915 RESID 28 (I): CA 60.519 60.519 61.722 -1.203 RESID 28 (I): CB 38.900 38.900 37.954 0.946 RESID 28 (I): H 8.207 8.207 7.735 0.472 RESID 29 (G): CA 44.000 44.000 44.416 -0.416 RESID 29 (G): H 6.600 6.600 7.056 -0.456 RESID 30 (D): HA 4.433 4.433 4.293 0.140 RESID 30 (D): C 124.898 124.898 176.085 -51.187 RESID 30 (D): CA 55.640 55.640 55.943 -0.303 RESID 30 (D): CB 40.253 40.253 40.662 -0.409 RESID 31 (G): N 124.953 124.953 102.573 22.380 RESID 31 (G): C 174.597 174.597 173.184 1.413 RESID 31 (G): CA 45.538 45.538 45.028 0.510 RESID 31 (G): H 8.123 8.123 7.476 0.647 RESID 32 (Y): N 120.143 120.143 123.215 -3.072 RESID 32 (Y): HA 4.930 4.930 4.991 -0.061 RESID 32 (Y): C 174.689 174.689 175.286 -0.597 RESID 32 (Y): CA 58.737 58.737 59.634 -0.897 RESID 32 (Y): CB 42.026 42.026 39.621 2.405 RESID 32 (Y): H 7.840 7.840 7.598 0.242 RESID 33 (V): N 110.190 110.190 116.084 -5.894 RESID 33 (V): HA 5.460 5.460 5.304 0.156 RESID 33 (V): C 174.689 174.689 174.749 -0.060 RESID 33 (V): CA 57.301 57.301 59.611 -2.310 RESID 33 (V): CB 35.157 35.157 35.396 -0.239 RESID 33 (V): H 9.250 9.250 9.350 -0.100 RESID 34 (I): N 119.366 119.366 123.603 -4.237 RESID 34 (I): HA 5.576 5.576 5.318 0.258 RESID 34 (I): C 174.666 174.666 175.397 -0.731 RESID 34 (I): CA 60.173 60.173 58.888 1.285 RESID 34 (I): CB 41.065 41.065 39.144 1.921 RESID 34 (I): H 9.086 9.086 8.997 0.089 RESID 35 (H): N 123.066 123.066 121.602 1.464 RESID 35 (H): HA 5.150 5.150 5.421 -0.271 RESID 35 (H): C 170.661 170.661 173.091 -2.430 RESID 35 (H): CA 54.110 54.110 54.453 -0.343 RESID 35 (H): CB 34.940 34.940 33.353 1.587 RESID 35 (H): H 9.120 9.120 9.168 -0.048 RESID 36 (L): N 123.412 123.412 124.381 -0.969 RESID 36 (L): HA 4.130 4.130 4.517 -0.387 RESID 36 (L): C 172.919 172.919 175.043 -2.124 RESID 36 (L): CA 53.844 53.844 53.523 0.321 RESID 36 (L): CB 41.876 41.876 42.755 -0.879 RESID 36 (L): H 8.970 8.970 8.235 0.735 RESID 37 (A): N 129.220 129.220 131.181 -1.961 RESID 37 (A): HA 4.380 4.380 4.877 -0.497 RESID 37 (A): C 174.536 174.536 175.239 -0.703 RESID 37 (A): CA 49.536 49.536 49.381 0.155 RESID 37 (A): CB 19.500 19.500 18.859 0.641 RESID 37 (A): H 8.106 8.106 8.871 -0.765 RESID 39 (P): HA 4.390 4.390 4.580 -0.190 RESID 39 (P): CA 63.000 63.000 62.986 0.014 RESID 39 (P): CB 32.000 32.000 32.187 -0.187 RESID 41 (E): HA 4.270 4.270 4.459 -0.189 RESID 41 (E): CA 56.245 56.245 57.157 -0.912 RESID 41 (E): CB 30.514 30.514 30.297 0.217 RESID 42 (Y): HA 4.799 4.799 4.906 -0.107 RESID 43 (P): HA 4.420 4.420 4.281 0.139 RESID 43 (P): CA 63.480 63.480 63.748 -0.268 RESID 43 (P): CB 31.800 31.800 32.316 -0.516 RESID 44 (G): N 109.025 109.025 108.014 1.011 RESID 44 (G): C 173.926 173.926 173.681 0.245 RESID 44 (G): CA 45.069 45.069 44.827 0.242 RESID 44 (G): H 8.020 8.020 8.386 -0.366 RESID 45 (A): N 123.500 123.500 124.040 -0.540 RESID 45 (A): HA 4.327 4.327 4.196 0.131 RESID 45 (A): C 173.962 173.962 176.998 -3.036 RESID 45 (A): CA 52.800 52.800 52.719 0.081 RESID 45 (A): CB 19.470 19.470 19.237 0.233 RESID 45 (A): H 8.100 8.100 7.342 0.758 RESID 46 (G): N 108.126 108.126 106.323 1.803 RESID 46 (G): C 174.292 174.292 173.617 0.675 RESID 46 (G): CA 45.293 45.293 44.900 0.393 RESID 46 (G): H 8.420 8.420 7.964 0.456 RESID 47 (S): C 178.417 178.417 174.639 3.778 RESID 47 (S): CA 59.694 59.694 59.198 0.496 RESID 47 (S): CB 75.808 75.808 63.606 12.202 RESID 48 (S): N 117.944 117.944 115.716 2.228 RESID 48 (S): HA 4.267 4.267 4.527 -0.260 RESID 48 (S): C 178.417 178.417 174.036 4.381 RESID 48 (S): CA 53.259 53.259 58.189 -4.930 RESID 48 (S): CB 68.612 68.612 64.140 4.472 RESID 48 (S): H 8.074 8.074 7.423 0.651 RESID 49 (S): HA 4.456 4.456 4.221 0.235 RESID 49 (S): C 174.628 174.628 173.340 1.288 RESID 49 (S): CA 58.530 58.530 60.217 -1.687 RESID 49 (S): CB 63.582 63.582 63.114 0.468 RESID 50 (V): N 120.507 120.507 119.238 1.269 RESID 50 (V): HA 4.059 4.059 4.365 -0.306 RESID 50 (V): C 175.818 175.818 173.789 2.029 RESID 50 (V): CA 62.700 62.700 61.949 0.751 RESID 50 (V): CB 32.416 32.416 34.493 -2.077 RESID 50 (V): H 7.924 7.924 7.733 0.191 RESID 51 (F): HA 4.630 4.630 4.775 -0.145 RESID 51 (F): CA 57.939 57.939 57.533 0.406 RESID 51 (F): CB 39.470 39.470 39.577 -0.107 RESID 52 (S): N 116.798 116.798 121.002 -4.204 RESID 52 (S): HA 4.436 4.436 4.481 -0.045 RESID 52 (S): C 174.445 174.445 172.754 1.691 RESID 52 (S): CA 58.311 58.311 59.077 -0.766 RESID 52 (S): CB 63.889 63.889 61.620 2.269 RESID 52 (S): H 8.029 8.029 8.499 -0.470 RESID 53 (V): N 120.917 120.917 118.934 1.983 RESID 53 (V): HA 4.093 4.093 3.581 0.512 RESID 53 (V): C 176.184 176.184 173.298 2.886 RESID 53 (V): CA 62.725 62.725 61.206 1.519 RESID 53 (V): CB 32.416 32.416 33.398 -0.981 RESID 53 (V): H 8.013 8.013 7.662 0.351 RESID 54 (L): N 123.756 123.756 125.985 -2.229 RESID 54 (L): HA 4.380 4.380 4.614 -0.234 RESID 54 (L): C 177.313 177.313 175.309 2.004 RESID 54 (L): CA 55.287 55.287 55.506 -0.219 RESID 54 (L): CB 42.172 42.172 43.632 -1.460 RESID 54 (L): H 8.118 8.118 8.383 -0.265 RESID 55 (S): N 115.595 115.595 113.502 2.093 RESID 55 (S): HA 4.467 4.467 4.967 -0.500 RESID 55 (S): CA 58.365 58.365 58.214 0.151 RESID 55 (S): CB 63.793 63.793 65.748 -1.955 RESID 55 (S): H 8.113 8.113 8.071 0.042 RESID 56 (N): HA 4.900 4.900 4.734 0.166 RESID 56 (N): C 174.781 174.781 174.891 -0.110 RESID 56 (N): CA 52.900 52.900 51.966 0.934 RESID 56 (N): CB 39.200 39.200 39.909 -0.709 RESID 57 (S): N 115.099 115.099 115.259 -0.160 RESID 57 (S): HA 4.710 4.710 4.367 0.343 RESID 57 (S): C 172.919 172.919 174.163 -1.244 RESID 57 (S): CA 58.311 58.311 58.941 -0.630 RESID 57 (S): CB 64.754 64.754 63.825 0.929 RESID 57 (S): H 8.090 8.090 8.279 -0.189 RESID 58 (A): N 125.210 125.210 123.952 1.258 RESID 58 (A): HA 4.513 4.513 4.650 -0.137 RESID 58 (A): C 174.658 174.658 175.892 -1.234 RESID 58 (A): CA 51.079 51.079 51.215 -0.136 RESID 58 (A): CB 22.377 22.377 20.640 1.737 RESID 58 (A): H 8.550 8.550 8.624 -0.074 RESID 59 (E): N 120.283 120.283 119.814 0.469 RESID 59 (E): HA 5.033 5.033 5.075 -0.042 RESID 59 (E): C 176.123 176.123 174.840 1.283 RESID 59 (E): CA 53.884 53.884 55.265 -1.381 RESID 59 (E): CB 34.292 34.292 34.608 -0.316 RESID 59 (E): H 8.145 8.145 8.529 -0.384 RESID 60 (V): N 125.217 125.217 126.307 -1.090 RESID 60 (V): HA 4.330 4.330 4.160 0.170 RESID 60 (V): C 176.733 176.733 175.385 1.348 RESID 60 (V): CA 62.678 62.678 62.961 -0.283 RESID 60 (V): CB 30.670 30.670 31.491 -0.821 RESID 60 (V): H 8.509 8.509 8.886 -0.377 RESID 61 (K): N 129.209 129.209 128.172 1.037 RESID 61 (K): HA 4.900 4.900 4.828 0.072 RESID 61 (K): C 174.109 174.109 173.994 0.115 RESID 61 (K): CA 55.392 55.392 53.955 1.437 RESID 61 (K): CB 37.944 37.944 36.823 1.121 RESID 61 (K): H 9.070 9.070 8.766 0.304 RESID 62 (R): N 123.674 123.674 121.417 2.257 RESID 62 (R): HA 5.690 5.690 5.520 0.170 RESID 62 (R): C 175.757 175.757 174.800 0.957 RESID 62 (R): CA 54.323 54.323 55.157 -0.834 RESID 62 (R): CB 32.082 32.082 33.340 -1.258 RESID 62 (R): H 8.811 8.811 8.559 0.252 RESID 63 (E): N 124.876 124.876 123.237 1.639 RESID 63 (E): HA 4.990 4.990 4.717 0.273 RESID 63 (E): C 174.536 174.536 174.039 0.497 RESID 63 (E): CA 54.754 54.754 55.636 -0.882 RESID 63 (E): CB 36.983 36.983 32.193 4.790 RESID 63 (E): H 8.985 8.985 9.173 -0.188 RESID 64 (R): N 121.803 121.803 118.233 3.570 RESID 64 (R): HA 3.937 3.937 4.814 -0.877 RESID 64 (R): C 177.801 177.801 177.425 0.376 RESID 64 (R): CA 56.822 56.822 55.338 1.484 RESID 64 (R): CB 29.488 29.488 31.771 -2.283 RESID 64 (R): H 9.280 9.280 8.521 0.759 RESID 65 (L): N 124.627 124.627 125.202 -0.575 RESID 65 (L): HA 3.560 3.560 3.845 -0.285 RESID 65 (L): C 177.649 177.649 177.699 -0.050 RESID 65 (L): CA 58.950 58.950 59.065 -0.115 RESID 65 (L): CB 41.595 41.595 41.992 -0.397 RESID 65 (L): H 8.840 8.840 9.075 -0.235 RESID 66 (E): N 115.380 115.380 117.203 -1.823 RESID 66 (E): HA 3.840 3.840 3.816 0.024 RESID 66 (E): C 178.534 178.534 178.698 -0.164 RESID 66 (E): CA 59.481 59.481 59.422 0.059 RESID 66 (E): CB 29.103 29.103 28.346 0.757 RESID 66 (E): H 9.411 9.411 8.658 0.753 RESID 67 (D): N 118.581 118.581 119.937 -1.356 RESID 67 (D): HA 4.460 4.460 4.473 -0.013 RESID 67 (D): CA 56.503 56.503 56.131 0.372 RESID 67 (D): CB 40.592 40.592 40.874 -0.282 RESID 67 (D): H 6.829 6.829 7.613 -0.784 RESID 68 (V): N 119.976 119.976 117.884 2.092 RESID 68 (V): HA 3.640 3.640 3.677 -0.037 RESID 68 (V): C 177.618 177.618 176.914 0.704 RESID 68 (V): CA 65.070 65.070 65.482 -0.412 RESID 68 (V): CB 32.082 32.082 32.459 -0.377 RESID 68 (V): H 7.410 7.410 7.384 0.026 RESID 69 (V): N 116.944 116.944 111.160 5.784 RESID 69 (V): HA 3.520 3.520 4.124 -0.604 RESID 69 (V): C 178.412 178.412 176.493 1.919 RESID 69 (V): CA 65.337 65.337 62.081 3.256 RESID 69 (V): CB 32.036 32.036 31.451 0.585 RESID 69 (V): H 8.270 8.270 7.925 0.345 RESID 70 (G): N 107.728 107.728 109.826 -2.098 RESID 70 (G): C 175.604 175.604 175.316 0.288 RESID 70 (G): CA 47.409 47.409 46.190 1.219 RESID 70 (G): H 7.410 7.410 7.646 -0.236 RESID 71 (G): N 110.879 110.879 113.900 -3.021 RESID 71 (G): C 174.597 174.597 174.363 0.234 RESID 71 (G): CA 45.176 45.176 45.300 -0.124 RESID 71 (G): H 8.850 8.850 8.773 0.077 RESID 72 (C): N 118.581 118.581 117.962 0.619 RESID 72 (C): HA 4.510 4.510 4.781 -0.271 RESID 72 (C): C 174.262 174.262 174.365 -0.103 RESID 72 (C): CA 60.013 60.013 58.354 1.659 RESID 72 (C): CB 29.295 29.295 30.629 -1.334 RESID 72 (C): H 7.643 7.643 7.821 -0.178 RESID 73 (C): N 120.200 120.200 122.903 -2.703 RESID 73 (C): HA 4.534 4.534 4.678 -0.144 RESID 73 (C): C 173.377 173.377 173.603 -0.226 RESID 73 (C): CA 59.588 59.588 59.272 0.316 RESID 73 (C): CB 28.046 28.046 28.816 -0.770 RESID 73 (C): H 9.000 9.000 9.036 -0.036 RESID 74 (Y): N 119.073 119.073 116.995 2.078 RESID 74 (Y): HA 5.590 5.590 5.917 -0.327 RESID 74 (Y): C 173.177 173.177 174.249 -1.072 RESID 74 (Y): CA 55.286 55.286 56.400 -1.114 RESID 74 (Y): CB 41.876 41.876 40.893 0.983 RESID 74 (Y): H 8.145 8.145 8.195 -0.050 RESID 75 (R): N 115.555 115.555 119.427 -3.872 RESID 75 (R): HA 4.630 4.630 4.612 0.018 RESID 75 (R): C 174.323 174.323 174.051 0.272 RESID 75 (R): CA 53.850 53.850 54.893 -1.043 RESID 75 (R): CB 33.100 33.100 34.220 -1.120 RESID 75 (R): H 9.010 9.010 8.654 0.356 RESID 76 (V): N 123.081 123.081 124.141 -1.060 RESID 76 (V): HA 4.559 4.559 4.877 -0.318 RESID 76 (V): C 176.794 176.794 175.373 1.421 RESID 76 (V): CA 62.885 62.885 62.506 0.379 RESID 76 (V): CB 32.178 32.178 32.792 -0.614 RESID 76 (V): H 8.516 8.516 8.546 -0.030 RESID 77 (N): N 125.850 125.850 125.643 0.207 RESID 77 (N): HA 4.870 4.870 4.975 -0.105 RESID 77 (N): C 173.420 173.420 173.986 -0.566 RESID 77 (N): CA 52.036 52.036 52.602 -0.566 RESID 77 (N): CB 38.520 38.520 41.455 -2.935 RESID 77 (N): H 8.830 8.830 9.014 -0.184 RESID 78 (N): N 124.122 124.122 122.074 2.048 RESID 78 (N): HA 5.340 5.340 5.295 0.045 RESID 78 (N): C 178.320 178.320 175.725 2.595 RESID 78 (N): CA 51.974 51.974 53.103 -1.129 RESID 78 (N): CB 37.070 37.070 39.523 -2.453 RESID 78 (N): H 8.674 8.674 8.813 -0.139 RESID 79 (S): N 117.790 117.790 116.681 1.109 RESID 79 (S): HA 4.130 4.130 4.112 0.018 RESID 79 (S): CA 62.100 62.100 62.372 -0.272 RESID 79 (S): CB 63.000 63.000 63.431 -0.431 RESID 79 (S): H 8.120 8.120 8.803 -0.683 RESID 80 (L): N 121.409 121.409 119.797 1.612 RESID 80 (L): HA 4.470 4.470 4.179 0.291 RESID 80 (L): C 177.679 177.679 178.066 -0.387 RESID 80 (L): CA 55.759 55.759 56.614 -0.855 RESID 80 (L): CB 41.500 41.500 41.996 -0.496 RESID 80 (L): H 7.995 7.995 7.760 0.235 RESID 81 (D): N 121.703 121.703 120.534 1.169 RESID 81 (D): HA 5.126 5.126 4.390 0.736 RESID 81 (D): C 176.794 176.794 178.108 -1.314 RESID 81 (D): CA 56.400 56.400 58.308 -1.908 RESID 81 (D): CB 40.250 40.250 40.169 0.081 RESID 81 (D): H 8.343 8.343 8.585 -0.242 RESID 82 (H): HA 4.460 4.460 4.228 0.232 RESID 82 (H): C 175.269 175.269 176.448 -1.179 RESID 82 (H): CA 57.900 57.900 59.124 -1.224 RESID 82 (H): CB 29.766 29.766 29.825 -0.059 RESID 83 (E): N 118.678 118.678 116.767 1.911 RESID 83 (E): HA 4.160 4.160 4.084 0.076 RESID 83 (E): C 174.903 174.903 176.361 -1.458 RESID 83 (E): CA 56.800 56.800 57.009 -0.209 RESID 83 (E): CB 32.563 32.563 29.719 2.844 RESID 83 (E): H 7.480 7.480 7.851 -0.371 RESID 84 (Y): N 119.069 119.069 118.357 0.712 RESID 84 (Y): HA 4.730 4.730 4.696 0.034 RESID 84 (Y): C 173.346 173.346 175.587 -2.241 RESID 84 (Y): CA 55.095 55.095 58.623 -3.528 RESID 84 (Y): CB 41.449 41.449 40.103 1.346 RESID 84 (Y): H 8.207 8.207 7.593 0.614 RESID 85 (Q): N 119.850 119.850 117.707 2.143 RESID 85 (Q): HA 4.792 4.792 4.923 -0.131 RESID 85 (Q): C 175.238 175.238 174.194 1.044 RESID 85 (Q): CA 53.100 53.100 52.906 0.194 RESID 85 (Q): CB 29.488 29.488 30.377 -0.889 RESID 85 (Q): H 8.388 8.388 8.018 0.370 RESID 86 (P): HA 4.440 4.440 4.339 0.101 RESID 86 (P): C 176.916 176.916 176.474 0.442 RESID 86 (P): CA 62.600 62.600 63.496 -0.896 RESID 86 (P): CB 31.648 31.648 31.947 -0.299 RESID 87 (R): N 120.985 120.985 118.376 2.609 RESID 87 (R): HA 4.410 4.410 4.207 0.203 RESID 87 (R): CA 55.600 55.600 55.888 -0.288 RESID 87 (R): CB 30.670 30.670 29.111 1.559 RESID 87 (R): H 8.271 8.271 8.063 0.208 RESID 88 (P): HA 4.470 4.470 4.589 -0.119 RESID 88 (P): CA 63.200 63.200 62.488 0.712 RESID 88 (P): CB 32.270 32.270 31.367 0.903 RESID 89 (V): N 125.533 125.533 124.534 0.999 RESID 89 (V): HA 3.490 3.490 3.657 -0.167 RESID 89 (V): C 176.733 176.733 177.510 -0.777 RESID 89 (V): CA 67.473 67.473 65.599 1.874 RESID 89 (V): CB 31.700 31.700 31.623 0.077 RESID 89 (V): H 8.708 8.708 7.811 0.897 RESID 90 (E): N 117.208 117.208 118.905 -1.697 RESID 90 (E): HA 4.010 4.010 4.024 -0.014 RESID 90 (E): C 179.510 179.510 178.993 0.517 RESID 90 (E): CA 59.800 59.800 59.712 0.088 RESID 90 (E): CB 28.719 28.719 29.188 -0.469 RESID 90 (E): H 9.360 9.360 8.683 0.677 RESID 91 (V): N 119.850 119.850 120.880 -1.030 RESID 91 (V): HA 3.840 3.840 3.805 0.035 RESID 91 (V): C 178.381 178.381 178.329 0.052 RESID 91 (V): CA 64.906 64.906 65.807 -0.901 RESID 91 (V): CB 31.890 31.890 31.910 -0.020 RESID 91 (V): H 7.137 7.137 7.641 -0.504 RESID 92 (I): N 122.443 122.443 121.068 1.375 RESID 92 (I): HA 3.300 3.300 4.025 -0.725 RESID 92 (I): C 177.766 177.766 178.471 -0.705 RESID 92 (I): CA 66.448 66.448 65.133 1.315 RESID 92 (I): CB 38.663 38.663 38.353 0.309 RESID 92 (I): H 8.010 8.010 7.939 0.071 RESID 93 (I): N 115.255 115.255 120.604 -5.349 RESID 93 (I): HA 3.514 3.514 3.571 -0.057 RESID 93 (I): C 177.984 177.984 177.964 0.020 RESID 93 (I): CA 64.959 64.959 66.010 -1.051 RESID 93 (I): CB 36.933 36.933 37.857 -0.924 RESID 93 (I): H 8.310 8.310 8.523 -0.213 RESID 94 (S): N 115.268 115.268 115.587 -0.319 RESID 94 (S): HA 4.120 4.120 4.126 -0.006 RESID 94 (S): C 176.886 176.886 176.579 0.307 RESID 94 (S): CA 62.300 62.300 61.876 0.424 RESID 94 (S): H 7.929 7.929 8.382 -0.453 RESID 95 (S): N 117.795 117.795 118.474 -0.679 RESID 95 (S): HA 4.218 4.218 4.103 0.115 RESID 95 (S): C 176.886 176.886 176.156 0.730 RESID 95 (S): CA 62.100 62.100 61.287 0.813 RESID 95 (S): CB 63.000 63.000 62.725 0.275 RESID 95 (S): H 8.160 8.160 8.118 0.042 RESID 96 (A): HA 3.900 3.900 4.064 -0.164 RESID 96 (A): C 179.510 179.510 179.497 0.013 RESID 96 (A): CA 55.120 55.120 55.310 -0.190 RESID 96 (A): CB 19.686 19.686 18.384 1.302 RESID 96 (A): H 8.106 8.106 7.657 0.449 RESID 97 (K): N 115.846 115.846 116.421 -0.575 RESID 97 (K): HA 3.800 3.800 4.025 -0.225 RESID 97 (K): C 179.711 179.711 178.068 1.643 RESID 97 (K): CA 60.226 60.226 59.091 1.135 RESID 97 (K): CB 32.563 32.563 32.289 0.274 RESID 97 (K): H 8.240 8.240 7.994 0.246 RESID 98 (E): N 117.018 117.018 117.182 -0.164 RESID 98 (E): HA 4.140 4.140 4.211 -0.071 RESID 98 (E): C 177.313 177.313 177.901 -0.588 RESID 98 (E): CA 58.099 58.099 57.498 0.601 RESID 98 (E): CB 29.918 29.918 30.045 -0.127 RESID 98 (E): H 7.500 7.500 7.630 -0.130 RESID 99 (M): N 114.669 114.669 118.256 -3.587 RESID 99 (M): HA 4.520 4.520 4.362 0.158 RESID 99 (M): C 175.909 175.909 177.134 -1.225 RESID 99 (M): CA 55.049 55.049 55.630 -0.581 RESID 99 (M): CB 33.716 33.716 32.966 0.750 RESID 99 (M): H 7.380 7.380 8.308 -0.928 RESID 100 (V): N 119.167 119.167 119.028 0.139 RESID 100 (V): HA 3.250 3.250 3.548 -0.298 RESID 100 (V): C 177.038 177.038 176.318 0.720 RESID 100 (V): CA 65.916 65.916 64.914 1.002 RESID 100 (V): CB 31.410 31.410 31.915 -0.505 RESID 100 (V): H 7.060 7.060 7.979 -0.919 RESID 101 (G): N 116.705 116.705 115.913 0.792 RESID 101 (G): C 174.750 174.750 174.480 0.270 RESID 101 (G): CA 44.431 44.431 44.810 -0.379 RESID 101 (G): H 8.971 8.971 8.587 0.384 RESID 102 (Q): N 120.004 120.004 121.065 -1.061 RESID 102 (Q): HA 4.208 4.208 4.350 -0.142 RESID 102 (Q): C 174.994 174.994 175.786 -0.792 RESID 102 (Q): CA 56.663 56.663 55.672 0.991 RESID 102 (Q): CB 29.000 29.000 29.503 -0.503 RESID 102 (Q): H 8.120 8.120 8.014 0.106 RESID 103 (K): N 120.534 120.534 123.425 -2.891 RESID 103 (K): HA 5.220 5.220 5.069 0.151 RESID 103 (K): C 176.733 176.733 176.108 0.625 RESID 103 (K): CA 54.642 54.642 55.492 -0.850 RESID 103 (K): CB 34.196 34.196 34.662 -0.466 RESID 103 (K): H 8.343 8.343 8.480 -0.137 RESID 104 (M): N 119.872 119.872 120.789 -0.917 RESID 104 (M): HA 4.710 4.710 4.811 -0.101 RESID 104 (M): C 174.231 174.231 174.770 -0.539 RESID 104 (M): CA 54.276 54.276 55.098 -0.822 RESID 104 (M): CB 36.695 36.695 36.678 0.017 RESID 104 (M): H 8.544 8.544 8.714 -0.170 RESID 105 (K): N 121.148 121.148 119.912 1.236 RESID 105 (K): HA 4.370 4.370 4.522 -0.152 RESID 105 (K): C 175.517 175.517 175.731 -0.214 RESID 105 (K): CA 57.000 57.000 56.537 0.463 RESID 105 (K): CB 32.851 32.851 34.271 -1.420 RESID 105 (K): H 8.330 8.330 8.784 -0.454 RESID 106 (Y): CA 59.647 59.647 58.240 1.407 RESID 106 (Y): CB 38.086 38.086 38.867 -0.781 RESID 107 (S): N 114.669 114.669 116.485 -1.816 RESID 107 (S): HA 4.507 4.507 3.800 0.707 RESID 107 (S): C 178.002 178.002 172.943 5.059 RESID 107 (S): CA 55.552 55.552 57.705 -2.153 RESID 107 (S): CB 74.790 74.790 63.233 11.557 RESID 107 (S): H 8.290 8.290 7.463 0.827 RESID 108 (I): HA 4.221 4.221 4.320 -0.099 RESID 108 (I): CA 60.800 60.800 60.874 -0.074 RESID 108 (I): CB 38.400 38.400 38.613 -0.213 RESID 109 (V): HA 4.130 4.130 3.725 0.405 RESID 109 (V): CA 62.670 62.670 66.175 -3.505 RESID 109 (V): CB 32.530 32.530 31.475 1.055 RESID 110 (S): HA 4.360 4.360 4.420 -0.060 RESID 110 (S): C 174.079 174.079 176.982 -2.903 RESID 110 (S): CA 58.670 58.670 61.160 -2.490 RESID 110 (S): CB 63.736 63.736 62.990 0.746 RESID 110 (S): H 8.130 8.130 8.310 -0.180 RESID 111 (R): N 121.671 121.671 122.676 -1.005 RESID 111 (R): HA 4.250 4.250 4.207 0.043 RESID 111 (R): C 175.391 175.391 178.526 -3.135 RESID 111 (R): CA 56.237 56.237 58.598 -2.361 RESID 111 (R): CB 30.687 30.687 29.773 0.914 RESID 111 (R): H 8.239 8.239 7.882 0.357 RESID 112 (N): N 121.899 121.899 119.157 2.742 RESID 112 (N): HA 4.790 4.790 4.638 0.152 RESID 112 (N): C 175.526 175.526 177.614 -2.088 RESID 112 (N): CA 55.705 55.705 56.854 -1.149 RESID 112 (N): CB 38.328 38.328 38.527 -0.199 RESID 112 (N): H 8.110 8.110 8.703 -0.593 RESID 113 (C): HA 4.488 4.488 4.488 -0.000 RESID 113 (C): C 176.337 176.337 177.004 -0.667 RESID 113 (C): CA 61.609 61.609 61.810 -0.202 RESID 113 (C): CB 27.200 27.200 28.433 -1.233 RESID 113 (C): H 7.120 7.120 8.532 -1.412 RESID 114 (E): N 124.923 124.923 123.057 1.866 RESID 114 (E): HA 3.448 3.448 3.891 -0.443 RESID 114 (E): C 177.862 177.862 178.058 -0.196 RESID 114 (E): CA 58.577 58.577 59.863 -1.286 RESID 114 (E): CB 30.110 30.110 29.454 0.656 RESID 114 (E): H 7.780 7.780 8.369 -0.589 RESID 115 (H): N 119.320 119.320 119.219 0.101 RESID 115 (H): HA 4.370 4.370 4.289 0.081 RESID 115 (H): C 177.161 177.161 177.642 -0.481 RESID 115 (H): CA 58.600 58.600 58.894 -0.294 RESID 115 (H): CB 30.400 30.400 30.297 0.103 RESID 115 (H): H 8.047 8.047 8.587 -0.540 RESID 116 (F): N 117.150 117.150 121.016 -3.866 RESID 116 (F): HA 4.350 4.350 3.961 0.389 RESID 116 (F): CA 61.077 61.077 61.241 -0.164 RESID 116 (F): CB 39.700 39.700 38.785 0.915 RESID 116 (F): H 8.164 8.164 8.236 -0.072 RESID 117 (V): N 108.248 108.248 115.634 -7.386 RESID 117 (V): HA 3.850 3.850 2.951 0.899 RESID 117 (V): C 177.984 177.984 177.432 0.552 RESID 117 (V): CA 64.427 64.427 65.474 -1.047 RESID 117 (V): CB 30.398 30.398 30.366 0.032 RESID 117 (V): H 7.142 7.142 8.036 -0.894 RESID 118 (T): N 117.385 117.385 116.844 0.541 RESID 118 (T): HA 4.030 4.030 3.961 0.069 RESID 118 (T): C 178.253 178.253 176.584 1.669 RESID 118 (T): CA 66.714 66.714 67.240 -0.526 RESID 118 (T): CB 68.271 68.271 68.397 -0.126 RESID 118 (T): H 8.435 8.435 8.407 0.028 RESID 119 (Q): N 121.710 121.710 120.685 1.025 RESID 119 (Q): HA 3.890 3.890 4.029 -0.139 RESID 119 (Q): CA 58.849 58.849 58.819 0.030 RESID 119 (Q): CB 27.730 27.730 28.255 -0.525 RESID 119 (Q): H 8.063 8.063 7.793 0.270 RESID 120 (L): N 117.995 117.995 119.991 -1.996 RESID 120 (L): HA 3.840 3.840 4.033 -0.193 RESID 120 (L): C 178.351 178.351 178.703 -0.352 RESID 120 (L): CA 57.360 57.360 57.146 0.214 RESID 120 (L): CB 42.076 42.076 41.814 0.262 RESID 120 (L): H 6.858 6.858 7.456 -0.598 RESID 121 (R): N 117.193 117.193 116.243 0.950 RESID 121 (R): HA 3.920 3.920 4.032 -0.112 RESID 121 (R): C 175.330 175.330 177.970 -2.640 RESID 121 (R): CA 59.200 59.200 57.484 1.716 RESID 121 (R): CB 30.256 30.256 29.366 0.890 RESID 121 (R): H 7.650 7.650 8.131 -0.481 RESID 122 (Y): N 111.968 111.968 121.341 -9.373 RESID 122 (Y): HA 4.640 4.640 4.123 0.517 RESID 122 (Y): C 176.794 176.794 178.080 -1.286 RESID 122 (Y): CA 58.577 58.577 60.763 -2.186 RESID 122 (Y): CB 39.674 39.674 38.133 1.541 RESID 122 (Y): H 8.110 8.110 7.720 0.390 RESID 123 (G): N 109.613 109.613 106.971 2.642 RESID 123 (G): C 172.370 172.370 175.290 -2.920 RESID 123 (G): CA 45.016 45.016 47.225 -2.209 RESID 123 (G): H 7.970 7.970 8.489 -0.519 RESID 124 (K): N 118.288 118.288 117.582 0.706 RESID 124 (K): HA 4.340 4.340 4.466 -0.126 RESID 124 (K): C 174.514 174.514 175.310 -0.796 RESID 124 (K): CA 55.440 55.440 54.819 0.621 RESID 124 (K): CB 33.908 33.908 33.137 0.771 RESID 124 (K): H 7.540 7.540 7.732 -0.192 N HA C CA CB H RESID 7 (E): -0.791 -0.105 -0.506 1.178 -1.375 -0.223 RESID 8 (P): ----- -0.090 ----- -0.059 -1.034 ----- RESID 9 (K): 1.791 0.232 -1.451 0.465 0.080 1.000 RESID 10 (P): ----- -0.861 ----- 0.916 -0.435 ----- RESID 11 (G): -0.669 ----- -1.399 -0.149 ----- 0.134 RESID 12 (D): 0.015 -0.126 1.149 2.135 -0.754 0.180 RESID 13 (L): -2.282 -0.246 -0.463 -0.353 -1.347 0.384 RESID 14 (I): -3.138 -0.210 -3.311 -2.292 -0.009 -0.234 RESID 15 (E): 1.874 -1.266 -1.720 -1.064 1.176 -0.548 RESID 16 (I): 1.062 -0.433 -0.280 2.290 2.400 -0.546 RESID 17 (F): -1.850 -0.151 -0.572 1.055 1.234 -0.679 RESID 18 (R): 1.633 0.517 -0.686 -3.397 -0.392 -0.408 RESID 19 (L): 7.686 -0.314 -1.388 1.951 -2.344 0.576 RESID 20 (G): 7.830 ----- 0.052 -0.356 ----- -0.069 RESID 21 (Y): -3.008 0.181 -1.061 -0.977 -2.679 -0.315 RESID 22 (E): -6.458 0.445 0.404 1.509 1.996 0.581 RESID 23 (H): 0.331 0.744 -2.445 -0.609 1.361 0.149 RESID 24 (W): 0.389 0.489 -1.096 -1.491 2.247 -2.147 RESID 25 (A): -2.270 -0.796 -2.152 -0.385 -0.415 -0.236 RESID 26 (L): -1.575 -0.154 0.301 0.793 0.603 -0.265 RESID 27 (Y): -1.636 -0.025 -0.284 1.926 1.142 0.936 RESID 28 (I): -2.345 0.408 -0.915 -1.203 0.946 0.472 RESID 29 (G): ----- ----- ----- -0.416 ----- -0.456 RESID 30 (D): ----- 0.140 -51.187 -0.303 -0.409 ----- RESID 31 (G): 22.380 ----- 1.413 0.510 ----- 0.647 RESID 32 (Y): -3.072 -0.061 -0.597 -0.897 2.405 0.242 RESID 33 (V): -5.894 0.156 -0.060 -2.310 -0.239 -0.100 RESID 34 (I): -4.237 0.258 -0.731 1.285 1.921 0.089 RESID 35 (H): 1.464 -0.271 -2.430 -0.343 1.587 -0.048 RESID 36 (L): -0.969 -0.387 -2.124 0.321 -0.879 0.735 RESID 37 (A): -1.961 -0.497 -0.703 0.155 0.641 -0.765 RESID 39 (P): ----- -0.190 ----- 0.014 -0.187 ----- RESID 41 (E): ----- -0.189 ----- -0.912 0.217 ----- RESID 42 (Y): ----- -0.107 ----- ----- ----- ----- RESID 43 (P): ----- 0.139 ----- -0.268 -0.516 ----- RESID 44 (G): 1.011 ----- 0.245 0.242 ----- -0.366 RESID 45 (A): -0.540 0.131 -3.036 0.081 0.233 0.758 RESID 46 (G): 1.803 ----- 0.675 0.393 ----- 0.456 RESID 47 (S): ----- ----- 3.778 0.496 12.202 ----- RESID 48 (S): 2.228 -0.260 4.381 -4.930 4.472 0.651 RESID 49 (S): ----- 0.235 1.288 -1.687 0.468 ----- RESID 50 (V): 1.269 -0.306 2.029 0.751 -2.077 0.191 RESID 51 (F): ----- -0.145 ----- 0.406 -0.107 ----- RESID 52 (S): -4.204 -0.045 1.691 -0.766 2.269 -0.470 RESID 53 (V): 1.983 0.512 2.886 1.519 -0.981 0.351 RESID 54 (L): -2.229 -0.234 2.004 -0.219 -1.460 -0.265 RESID 55 (S): 2.093 -0.500 ----- 0.151 -1.955 0.042 RESID 56 (N): ----- 0.166 -0.110 0.934 -0.709 ----- RESID 57 (S): -0.160 0.343 -1.244 -0.630 0.929 -0.189 RESID 58 (A): 1.258 -0.137 -1.234 -0.136 1.737 -0.074 RESID 59 (E): 0.469 -0.042 1.283 -1.381 -0.316 -0.384 RESID 60 (V): -1.090 0.170 1.348 -0.283 -0.821 -0.377 RESID 61 (K): 1.037 0.072 0.115 1.437 1.121 0.304 RESID 62 (R): 2.257 0.170 0.957 -0.834 -1.258 0.252 RESID 63 (E): 1.639 0.273 0.497 -0.882 4.790 -0.188 RESID 64 (R): 3.570 -0.877 0.376 1.484 -2.283 0.759 RESID 65 (L): -0.575 -0.285 -0.050 -0.115 -0.397 -0.235 RESID 66 (E): -1.823 0.024 -0.164 0.059 0.757 0.753 RESID 67 (D): -1.356 -0.013 ----- 0.372 -0.282 -0.784 RESID 68 (V): 2.092 -0.037 0.704 -0.412 -0.377 0.026 RESID 69 (V): 5.784 -0.604 1.919 3.256 0.585 0.345 RESID 70 (G): -2.098 ----- 0.288 1.219 ----- -0.236 RESID 71 (G): -3.021 ----- 0.234 -0.124 ----- 0.077 RESID 72 (C): 0.619 -0.271 -0.103 1.659 -1.334 -0.178 RESID 73 (C): -2.703 -0.144 -0.226 0.316 -0.770 -0.036 RESID 74 (Y): 2.078 -0.327 -1.072 -1.114 0.983 -0.050 RESID 75 (R): -3.872 0.018 0.272 -1.043 -1.120 0.356 RESID 76 (V): -1.060 -0.318 1.421 0.379 -0.614 -0.030 RESID 77 (N): 0.207 -0.105 -0.566 -0.566 -2.935 -0.184 RESID 78 (N): 2.048 0.045 2.595 -1.129 -2.453 -0.139 RESID 79 (S): 1.109 0.018 ----- -0.272 -0.431 -0.683 RESID 80 (L): 1.612 0.291 -0.387 -0.855 -0.496 0.235 RESID 81 (D): 1.169 0.736 -1.314 -1.908 0.081 -0.242 RESID 82 (H): ----- 0.232 -1.179 -1.224 -0.059 ----- RESID 83 (E): 1.911 0.076 -1.458 -0.209 2.844 -0.371 RESID 84 (Y): 0.712 0.034 -2.241 -3.528 1.346 0.614 RESID 85 (Q): 2.143 -0.131 1.044 0.194 -0.889 0.370 RESID 86 (P): ----- 0.101 0.442 -0.896 -0.299 ----- RESID 87 (R): 2.609 0.203 ----- -0.288 1.559 0.208 RESID 88 (P): ----- -0.119 ----- 0.712 0.903 ----- RESID 89 (V): 0.999 -0.167 -0.777 1.874 0.077 0.897 RESID 90 (E): -1.697 -0.014 0.517 0.088 -0.469 0.677 RESID 91 (V): -1.030 0.035 0.052 -0.901 -0.020 -0.504 RESID 92 (I): 1.375 -0.725 -0.705 1.315 0.309 0.071 RESID 93 (I): -5.349 -0.057 0.020 -1.051 -0.924 -0.213 RESID 94 (S): -0.319 -0.006 0.307 0.424 ----- -0.453 RESID 95 (S): -0.679 0.115 0.730 0.813 0.275 0.042 RESID 96 (A): ----- -0.164 0.013 -0.190 1.302 0.449 RESID 97 (K): -0.575 -0.225 1.643 1.135 0.274 0.246 RESID 98 (E): -0.164 -0.071 -0.588 0.601 -0.127 -0.130 RESID 99 (M): -3.587 0.158 -1.225 -0.581 0.750 -0.928 RESID 100 (V): 0.139 -0.298 0.720 1.002 -0.505 -0.919 RESID 101 (G): 0.792 ----- 0.270 -0.379 ----- 0.384 RESID 102 (Q): -1.061 -0.142 -0.792 0.991 -0.503 0.106 RESID 103 (K): -2.891 0.151 0.625 -0.850 -0.466 -0.137 RESID 104 (M): -0.917 -0.101 -0.539 -0.822 0.017 -0.170 RESID 105 (K): 1.236 -0.152 -0.214 0.463 -1.420 -0.454 RESID 106 (Y): ----- ----- ----- 1.407 -0.781 ----- RESID 107 (S): -1.816 0.707 5.059 -2.153 11.557 0.827 RESID 108 (I): ----- -0.099 ----- -0.074 -0.213 ----- RESID 109 (V): ----- 0.405 ----- -3.505 1.055 ----- RESID 110 (S): ----- -0.060 -2.903 -2.490 0.746 -0.180 RESID 111 (R): -1.005 0.043 -3.135 -2.361 0.914 0.357 RESID 112 (N): 2.742 0.152 -2.088 -1.149 -0.199 -0.593 RESID 113 (C): ----- -0.000 -0.667 -0.202 -1.233 -1.412 RESID 114 (E): 1.866 -0.443 -0.196 -1.286 0.656 -0.589 RESID 115 (H): 0.101 0.081 -0.481 -0.294 0.103 -0.540 RESID 116 (F): -3.866 0.389 ----- -0.164 0.915 -0.072 RESID 117 (V): -7.386 0.899 0.552 -1.047 0.032 -0.894 RESID 118 (T): 0.541 0.069 1.669 -0.526 -0.126 0.028 RESID 119 (Q): 1.025 -0.139 ----- 0.030 -0.525 0.270 RESID 120 (L): -1.996 -0.193 -0.352 0.214 0.262 -0.598 RESID 121 (R): 0.950 -0.112 -2.640 1.716 0.890 -0.481 RESID 122 (Y): -9.373 0.517 -1.286 -2.186 1.541 0.390 RESID 123 (G): 2.642 ----- -2.920 -2.209 ----- -0.519 RESID 124 (K): 0.706 -0.126 -0.796 0.621 0.771 -0.192 DATA CS_STAT_INFO N RMS: 3.572 ppm Count: 95 Average Difference: 0.045 +/- 3.590 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 122 Average Difference: -0.006 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 5.390 ppm Count: 98 Average Difference: 0.676 +/- 5.375 ppm DATA CS_STAT_INFO CA RMS: 1.309 ppm Count: 116 Average Difference: 0.199 +/- 1.299 ppm DATA CS_STAT_INFO CB RMS: 2.099 ppm Count: 105 Average Difference: -0.320 +/- 2.085 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 99 Average Difference: 0.049 +/- 0.520 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 6 (Q): HA 4.299 4.299 4.349 -0.050 RESID 6 (Q): CA 55.174 55.174 54.782 0.392 RESID 6 (Q): CB 29.776 29.776 29.425 0.351 RESID 7 (E): N 124.232 124.232 126.947 -2.715 RESID 7 (E): HA 4.497 4.497 4.605 -0.108 RESID 7 (E): C 174.079 174.079 173.850 0.229 RESID 7 (E): CA 53.950 53.950 54.791 -0.841 RESID 7 (E): CB 29.912 29.912 31.878 -1.966 RESID 7 (E): H 8.346 8.346 8.512 -0.166 RESID 8 (P): HA 4.360 4.360 4.277 0.083 RESID 8 (P): CA 62.398 62.398 62.941 -0.543 RESID 8 (P): CB 31.400 31.400 31.442 -0.042 RESID 9 (K): N 122.291 122.291 123.798 -1.507 RESID 9 (K): HA 4.886 4.886 4.674 0.212 RESID 9 (K): C 174.180 174.180 174.784 -0.604 RESID 9 (K): CA 53.070 53.070 52.488 0.582 RESID 9 (K): CB 32.224 32.224 33.564 -1.340 RESID 9 (K): H 9.360 9.360 8.077 1.283 RESID 10 (P): HA 3.910 3.910 4.746 -0.836 RESID 10 (P): CA 64.534 64.534 63.179 1.355 RESID 10 (P): CB 31.263 31.263 31.970 -0.707 RESID 11 (G): N 112.911 112.911 113.867 -0.956 RESID 11 (G): C 172.156 172.156 174.119 -1.963 RESID 11 (G): CA 44.963 44.963 45.239 -0.276 RESID 11 (G): H 9.370 9.370 9.064 0.306 RESID 12 (D): N 120.534 120.534 120.151 0.383 RESID 12 (D): HA 4.870 4.870 5.035 -0.165 RESID 12 (D): C 175.879 175.879 174.982 0.897 RESID 12 (D): CA 55.120 55.120 52.483 2.636 RESID 12 (D): CB 42.845 42.845 44.172 -1.327 RESID 12 (D): H 8.280 8.280 8.065 0.215 RESID 13 (L): N 119.585 119.585 121.431 -1.846 RESID 13 (L): HA 4.968 4.968 5.091 -0.123 RESID 13 (L): C 176.156 176.156 176.559 -0.403 RESID 13 (L): CA 53.900 53.900 54.110 -0.210 RESID 13 (L): CB 41.246 41.246 42.236 -0.990 RESID 13 (L): H 9.084 9.084 8.519 0.565 RESID 14 (I): N 121.397 121.397 125.490 -4.093 RESID 14 (I): HA 4.610 4.610 4.893 -0.283 RESID 14 (I): C 172.370 172.370 175.806 -3.436 RESID 14 (I): CA 57.992 57.992 60.528 -2.536 RESID 14 (I): CB 39.097 39.097 39.061 0.036 RESID 14 (I): H 9.220 9.220 9.421 -0.201 RESID 15 (E): N 129.258 129.258 127.706 1.552 RESID 15 (E): HA 3.246 3.246 4.740 -1.494 RESID 15 (E): C 173.896 173.896 175.623 -1.727 RESID 15 (E): CA 54.323 54.323 55.527 -1.204 RESID 15 (E): CB 31.698 31.698 30.864 0.834 RESID 15 (E): H 8.630 8.630 9.101 -0.471 RESID 16 (I): N 125.034 125.034 124.259 0.775 RESID 16 (I): HA 4.120 4.120 4.479 -0.359 RESID 16 (I): C 175.452 175.452 174.962 0.490 RESID 16 (I): CA 60.500 60.500 60.146 0.354 RESID 16 (I): CB 40.200 40.200 41.035 -0.835 RESID 16 (I): H 8.568 8.568 9.163 -0.595 RESID 17 (F): N 126.755 126.755 129.731 -2.976 RESID 17 (F): HA 4.510 4.510 4.809 -0.299 RESID 17 (F): C 175.487 175.487 174.448 1.039 RESID 17 (F): CA 58.939 58.939 56.897 2.042 RESID 17 (F): CB 37.610 37.610 37.938 -0.328 RESID 17 (F): H 8.505 8.505 9.005 -0.500 RESID 18 (R): N 124.386 124.386 123.890 0.496 RESID 18 (R): HA 4.630 4.630 3.885 0.745 RESID 18 (R): C 175.244 175.244 176.366 -1.122 RESID 18 (R): CA 54.482 54.482 57.573 -3.091 RESID 18 (R): CB 30.206 30.206 30.020 0.186 RESID 18 (R): H 7.699 7.699 7.958 -0.259 RESID 19 (L): N 121.271 121.271 118.298 2.973 RESID 19 (L): HA 4.440 4.440 4.354 0.086 RESID 19 (L): C 176.337 176.337 176.019 0.318 RESID 19 (L): CA 56.400 56.400 54.319 2.082 RESID 19 (L): CB 40.296 40.296 42.348 -2.052 RESID 19 (L): H 8.158 8.158 7.118 1.040 RESID 20 (G): N 115.594 115.594 107.233 8.361 RESID 20 (G): C 173.438 173.438 173.583 -0.145 RESID 20 (G): CA 45.870 45.870 45.250 0.620 RESID 20 (G): H 8.679 8.679 7.727 0.952 RESID 21 (Y): N 115.815 115.815 117.210 -1.395 RESID 21 (Y): HA 4.760 4.760 4.750 0.010 RESID 21 (Y): C 171.973 171.973 173.202 -1.229 RESID 21 (Y): CA 56.800 56.800 57.133 -0.333 RESID 21 (Y): CB 38.520 38.520 40.249 -1.729 RESID 21 (Y): H 7.430 7.430 7.092 0.338 RESID 22 (E): N 116.614 116.614 125.390 -8.776 RESID 22 (E): HA 5.170 5.170 4.589 0.581 RESID 22 (E): C 175.269 175.269 175.358 -0.089 RESID 22 (E): CA 56.190 56.190 55.410 0.780 RESID 22 (E): CB 32.082 32.082 29.851 2.231 RESID 22 (E): H 8.240 8.240 8.219 0.021 RESID 23 (H): N 122.075 122.075 123.960 -1.885 RESID 23 (H): HA 5.580 5.580 4.678 0.902 RESID 23 (H): C 172.584 172.584 175.279 -2.695 RESID 23 (H): CA 54.300 54.300 54.171 0.129 RESID 23 (H): CB 34.388 34.388 32.267 2.121 RESID 23 (H): H 8.945 8.945 8.867 0.078 RESID 24 (W): N 124.449 124.449 123.018 1.431 RESID 24 (W): HA 5.690 5.690 5.308 0.382 RESID 24 (W): C 174.597 174.597 175.610 -1.013 RESID 24 (W): CA 55.705 55.705 56.962 -1.256 RESID 24 (W): CB 33.377 33.377 31.275 2.102 RESID 24 (W): H 6.819 6.819 8.776 -1.957 RESID 25 (A): N 121.132 121.132 123.295 -2.163 RESID 25 (A): HA 4.876 4.876 5.706 -0.830 RESID 25 (A): C 173.041 173.041 175.121 -2.080 RESID 25 (A): CA 50.281 50.281 50.747 -0.466 RESID 25 (A): CB 22.953 22.953 23.485 -0.532 RESID 25 (A): H 9.340 9.340 9.635 -0.295 RESID 26 (L): N 122.445 122.445 122.857 -0.412 RESID 26 (L): HA 5.260 5.260 5.426 -0.166 RESID 26 (L): C 175.848 175.848 175.657 0.191 RESID 26 (L): CA 53.365 53.365 52.664 0.701 RESID 26 (L): CB 45.343 45.343 44.949 0.394 RESID 26 (L): H 8.850 8.850 9.098 -0.248 RESID 27 (Y): N 127.978 127.978 129.393 -1.415 RESID 27 (Y): HA 4.770 4.770 4.784 -0.014 RESID 27 (Y): C 175.848 175.848 176.194 -0.346 RESID 27 (Y): CA 59.641 59.641 58.125 1.516 RESID 27 (Y): CB 38.670 38.670 37.269 1.401 RESID 27 (Y): H 9.747 9.747 8.453 1.294 RESID 28 (I): N 119.679 119.679 122.179 -2.500 RESID 28 (I): HA 4.557 4.557 4.209 0.348 RESID 28 (I): C 174.750 174.750 175.393 -0.643 RESID 28 (I): CA 60.519 60.519 61.799 -1.280 RESID 28 (I): CB 38.900 38.900 38.387 0.513 RESID 28 (I): H 8.207 8.207 7.746 0.461 RESID 29 (G): CA 44.000 44.000 44.553 -0.553 RESID 29 (G): H 6.600 6.600 7.226 -0.626 RESID 30 (D): HA 4.433 4.433 4.360 0.073 RESID 30 (D): C 124.898 124.898 176.612 -51.714 RESID 30 (D): CA 55.640 55.640 55.217 0.423 RESID 30 (D): CB 40.253 40.253 40.219 0.034 RESID 31 (G): N 124.953 124.953 113.463 11.490 RESID 31 (G): C 174.597 174.597 173.601 0.996 RESID 31 (G): CA 45.538 45.538 45.425 0.113 RESID 31 (G): H 8.123 8.123 7.882 0.241 RESID 32 (Y): N 120.143 120.143 121.406 -1.263 RESID 32 (Y): HA 4.930 4.930 5.003 -0.073 RESID 32 (Y): C 174.689 174.689 175.221 -0.532 RESID 32 (Y): CA 58.737 58.737 58.314 0.423 RESID 32 (Y): CB 42.026 42.026 40.056 1.970 RESID 32 (Y): H 7.840 7.840 7.190 0.650 RESID 33 (V): N 110.190 110.190 116.783 -6.593 RESID 33 (V): HA 5.460 5.460 5.352 0.108 RESID 33 (V): C 174.689 174.689 174.388 0.301 RESID 33 (V): CA 57.301 57.301 59.565 -2.264 RESID 33 (V): CB 35.157 35.157 36.051 -0.894 RESID 33 (V): H 9.250 9.250 9.415 -0.165 RESID 34 (I): N 119.366 119.366 123.255 -3.889 RESID 34 (I): HA 5.576 5.576 5.347 0.229 RESID 34 (I): C 174.666 174.666 175.350 -0.684 RESID 34 (I): CA 60.173 60.173 58.982 1.191 RESID 34 (I): CB 41.065 41.065 38.718 2.347 RESID 34 (I): H 9.086 9.086 8.867 0.219 RESID 35 (H): N 123.066 123.066 123.029 0.037 RESID 35 (H): HA 5.150 5.150 5.550 -0.400 RESID 35 (H): C 170.661 170.661 173.150 -2.489 RESID 35 (H): CA 54.110 54.110 54.077 0.034 RESID 35 (H): CB 34.940 34.940 33.458 1.482 RESID 35 (H): H 9.120 9.120 9.380 -0.260 RESID 36 (L): N 123.412 123.412 123.802 -0.390 RESID 36 (L): HA 4.130 4.130 4.531 -0.401 RESID 36 (L): C 172.919 172.919 174.898 -1.979 RESID 36 (L): CA 53.844 53.844 53.323 0.521 RESID 36 (L): CB 41.876 41.876 43.234 -1.358 RESID 36 (L): H 8.970 8.970 7.899 1.071 RESID 37 (A): N 129.220 129.220 130.417 -1.197 RESID 37 (A): HA 4.380 4.380 4.834 -0.454 RESID 37 (A): C 174.536 174.536 174.935 -0.399 RESID 37 (A): CA 49.536 49.536 48.993 0.543 RESID 37 (A): CB 19.500 19.500 18.680 0.820 RESID 37 (A): H 8.106 8.106 8.701 -0.595 RESID 39 (P): HA 4.390 4.390 4.466 -0.076 RESID 39 (P): CA 63.000 63.000 62.143 0.857 RESID 39 (P): CB 32.000 32.000 32.332 -0.332 RESID 41 (E): HA 4.270 4.270 4.441 -0.171 RESID 41 (E): CA 56.245 56.245 55.521 0.724 RESID 41 (E): CB 30.514 30.514 33.264 -2.749 RESID 42 (Y): HA 4.799 4.799 4.819 -0.020 RESID 43 (P): HA 4.420 4.420 4.400 0.020 RESID 43 (P): CA 63.480 63.480 64.197 -0.717 RESID 43 (P): CB 31.800 31.800 31.405 0.395 RESID 44 (G): N 109.025 109.025 112.888 -3.863 RESID 44 (G): C 173.926 173.926 174.289 -0.363 RESID 44 (G): CA 45.069 45.069 44.576 0.493 RESID 44 (G): H 8.020 8.020 8.708 -0.688 RESID 45 (A): N 123.500 123.500 122.390 1.110 RESID 45 (A): HA 4.327 4.327 3.644 0.683 RESID 45 (A): C 173.962 173.962 176.331 -2.369 RESID 45 (A): CA 52.800 52.800 51.519 1.281 RESID 45 (A): CB 19.470 19.470 19.139 0.331 RESID 45 (A): H 8.100 8.100 7.320 0.780 RESID 46 (G): N 108.126 108.126 108.820 -0.694 RESID 46 (G): C 174.292 174.292 175.288 -0.996 RESID 46 (G): CA 45.293 45.293 44.518 0.775 RESID 46 (G): H 8.420 8.420 8.433 -0.013 RESID 47 (S): C 178.417 178.417 175.632 2.785 RESID 47 (S): CA 59.694 59.694 59.655 0.039 RESID 47 (S): CB 75.808 75.808 63.175 12.633 RESID 48 (S): N 117.944 117.944 115.223 2.721 RESID 48 (S): HA 4.267 4.267 4.308 -0.041 RESID 48 (S): C 178.417 178.417 175.117 3.300 RESID 48 (S): CA 53.259 53.259 59.153 -5.894 RESID 48 (S): CB 68.612 68.612 63.512 5.100 RESID 48 (S): H 8.074 8.074 8.300 -0.226 RESID 49 (S): HA 4.456 4.456 4.547 -0.091 RESID 49 (S): C 174.628 174.628 173.297 1.331 RESID 49 (S): CA 58.530 58.530 58.028 0.502 RESID 49 (S): CB 63.582 63.582 64.136 -0.554 RESID 50 (V): N 120.507 120.507 122.864 -2.357 RESID 50 (V): HA 4.059 4.059 4.314 -0.255 RESID 50 (V): C 175.818 175.818 174.137 1.681 RESID 50 (V): CA 62.700 62.700 62.453 0.247 RESID 50 (V): CB 32.416 32.416 34.227 -1.811 RESID 50 (V): H 7.924 7.924 7.523 0.401 RESID 51 (F): HA 4.630 4.630 3.996 0.634 RESID 51 (F): CA 57.939 57.939 58.937 -0.998 RESID 51 (F): CB 39.470 39.470 36.989 2.481 RESID 52 (S): N 116.798 116.798 117.087 -0.289 RESID 52 (S): HA 4.436 4.436 4.371 0.065 RESID 52 (S): C 174.445 174.445 174.019 0.426 RESID 52 (S): CA 58.311 58.311 58.796 -0.485 RESID 52 (S): CB 63.889 63.889 61.966 1.923 RESID 52 (S): H 8.029 8.029 8.273 -0.244 RESID 53 (V): N 120.917 120.917 116.737 4.180 RESID 53 (V): HA 4.093 4.093 4.307 -0.214 RESID 53 (V): C 176.184 176.184 174.664 1.520 RESID 53 (V): CA 62.725 62.725 60.822 1.903 RESID 53 (V): CB 32.416 32.416 33.428 -1.012 RESID 53 (V): H 8.013 8.013 7.919 0.094 RESID 54 (L): N 123.756 123.756 123.216 0.540 RESID 54 (L): HA 4.380 4.380 4.562 -0.182 RESID 54 (L): C 177.313 177.313 176.649 0.664 RESID 54 (L): CA 55.287 55.287 55.064 0.223 RESID 54 (L): CB 42.172 42.172 42.928 -0.756 RESID 54 (L): H 8.118 8.118 8.219 -0.101 RESID 55 (S): N 115.595 115.595 119.510 -3.915 RESID 55 (S): HA 4.467 4.467 4.602 -0.135 RESID 55 (S): CA 58.365 58.365 58.024 0.341 RESID 55 (S): CB 63.793 63.793 63.688 0.105 RESID 55 (S): H 8.113 8.113 8.411 -0.298 RESID 56 (N): HA 4.900 4.900 4.798 0.102 RESID 56 (N): C 174.781 174.781 173.643 1.138 RESID 56 (N): CA 52.900 52.900 52.769 0.131 RESID 56 (N): CB 39.200 39.200 41.105 -1.905 RESID 57 (S): N 115.099 115.099 117.608 -2.509 RESID 57 (S): HA 4.710 4.710 4.568 0.142 RESID 57 (S): C 172.919 172.919 174.197 -1.278 RESID 57 (S): CA 58.311 58.311 57.628 0.683 RESID 57 (S): CB 64.754 64.754 64.695 0.059 RESID 57 (S): H 8.090 8.090 8.405 -0.316 RESID 58 (A): N 125.210 125.210 122.625 2.585 RESID 58 (A): HA 4.513 4.513 4.630 -0.117 RESID 58 (A): C 174.658 174.658 175.971 -1.313 RESID 58 (A): CA 51.079 51.079 51.096 -0.018 RESID 58 (A): CB 22.377 22.377 20.617 1.760 RESID 58 (A): H 8.550 8.550 8.753 -0.203 RESID 59 (E): N 120.283 120.283 120.836 -0.553 RESID 59 (E): HA 5.033 5.033 5.045 -0.012 RESID 59 (E): C 176.123 176.123 175.160 0.963 RESID 59 (E): CA 53.884 53.884 54.541 -0.657 RESID 59 (E): CB 34.292 34.292 34.321 -0.028 RESID 59 (E): H 8.145 8.145 8.530 -0.385 RESID 60 (V): N 125.217 125.217 126.836 -1.619 RESID 60 (V): HA 4.330 4.330 4.132 0.198 RESID 60 (V): C 176.733 176.733 175.384 1.349 RESID 60 (V): CA 62.678 62.678 62.986 -0.308 RESID 60 (V): CB 30.670 30.670 31.584 -0.914 RESID 60 (V): H 8.509 8.509 8.985 -0.476 RESID 61 (K): N 129.209 129.209 126.466 2.743 RESID 61 (K): HA 4.900 4.900 4.700 0.200 RESID 61 (K): C 174.109 174.109 174.448 -0.339 RESID 61 (K): CA 55.392 55.392 54.090 1.302 RESID 61 (K): CB 37.944 37.944 36.689 1.255 RESID 61 (K): H 9.070 9.070 8.844 0.226 RESID 62 (R): N 123.674 123.674 122.875 0.799 RESID 62 (R): HA 5.690 5.690 5.343 0.347 RESID 62 (R): C 175.757 175.757 175.430 0.327 RESID 62 (R): CA 54.323 54.323 55.162 -0.839 RESID 62 (R): CB 32.082 32.082 32.160 -0.078 RESID 62 (R): H 8.811 8.811 8.568 0.243 RESID 63 (E): N 124.876 124.876 125.675 -0.799 RESID 63 (E): HA 4.990 4.990 4.657 0.333 RESID 63 (E): C 174.536 174.536 174.084 0.452 RESID 63 (E): CA 54.754 54.754 55.320 -0.566 RESID 63 (E): CB 36.983 36.983 33.216 3.767 RESID 63 (E): H 8.985 8.985 9.181 -0.196 RESID 64 (R): N 121.803 121.803 120.886 0.917 RESID 64 (R): HA 3.937 3.937 4.687 -0.750 RESID 64 (R): C 177.801 177.801 177.426 0.375 RESID 64 (R): CA 56.822 56.822 55.790 1.032 RESID 64 (R): CB 29.488 29.488 30.781 -1.293 RESID 64 (R): H 9.280 9.280 8.638 0.642 RESID 65 (L): N 124.627 124.627 126.146 -1.519 RESID 65 (L): HA 3.560 3.560 3.815 -0.255 RESID 65 (L): C 177.649 177.649 177.553 0.096 RESID 65 (L): CA 58.950 58.950 58.707 0.243 RESID 65 (L): CB 41.595 41.595 42.022 -0.427 RESID 65 (L): H 8.840 8.840 8.855 -0.015 RESID 66 (E): N 115.380 115.380 116.453 -1.073 RESID 66 (E): HA 3.840 3.840 3.783 0.057 RESID 66 (E): C 178.534 178.534 178.288 0.246 RESID 66 (E): CA 59.481 59.481 59.171 0.310 RESID 66 (E): CB 29.103 29.103 28.753 0.350 RESID 66 (E): H 9.411 9.411 8.802 0.609 RESID 67 (D): N 118.581 118.581 120.115 -1.534 RESID 67 (D): HA 4.460 4.460 4.481 -0.021 RESID 67 (D): CA 56.503 56.503 56.770 -0.267 RESID 67 (D): CB 40.592 40.592 41.109 -0.517 RESID 67 (D): H 6.829 6.829 7.559 -0.730 RESID 68 (V): N 119.976 119.976 120.466 -0.490 RESID 68 (V): HA 3.640 3.640 3.639 0.001 RESID 68 (V): C 177.618 177.618 178.358 -0.740 RESID 68 (V): CA 65.070 65.070 66.183 -1.113 RESID 68 (V): CB 32.082 32.082 31.423 0.659 RESID 68 (V): H 7.410 7.410 7.982 -0.572 RESID 69 (V): N 116.944 116.944 115.589 1.355 RESID 69 (V): HA 3.520 3.520 3.833 -0.313 RESID 69 (V): C 178.412 178.412 177.215 1.197 RESID 69 (V): CA 65.337 65.337 64.365 0.971 RESID 69 (V): CB 32.036 32.036 31.274 0.762 RESID 69 (V): H 8.270 8.270 8.503 -0.233 RESID 70 (G): N 107.728 107.728 109.745 -2.017 RESID 70 (G): C 175.604 175.604 175.198 0.406 RESID 70 (G): CA 47.409 47.409 46.033 1.376 RESID 70 (G): H 7.410 7.410 7.815 -0.405 RESID 71 (G): N 110.879 110.879 107.095 3.784 RESID 71 (G): C 174.597 174.597 175.366 -0.769 RESID 71 (G): CA 45.176 45.176 44.782 0.394 RESID 71 (G): H 8.850 8.850 8.528 0.322 RESID 72 (C): N 118.581 118.581 119.561 -0.980 RESID 72 (C): HA 4.510 4.510 4.557 -0.047 RESID 72 (C): C 174.262 174.262 174.728 -0.466 RESID 72 (C): CA 60.013 60.013 59.199 0.814 RESID 72 (C): CB 29.295 29.295 29.003 0.291 RESID 72 (C): H 7.643 7.643 7.752 -0.109 RESID 73 (C): N 120.200 120.200 120.655 -0.455 RESID 73 (C): HA 4.534 4.534 4.467 0.067 RESID 73 (C): C 173.377 173.377 173.450 -0.073 RESID 73 (C): CA 59.588 59.588 60.381 -0.793 RESID 73 (C): CB 28.046 28.046 28.425 -0.380 RESID 73 (C): H 9.000 9.000 8.735 0.265 RESID 74 (Y): N 119.073 119.073 117.755 1.318 RESID 74 (Y): HA 5.590 5.590 5.577 0.013 RESID 74 (Y): C 173.177 173.177 174.432 -1.255 RESID 74 (Y): CA 55.286 55.286 56.374 -1.088 RESID 74 (Y): CB 41.876 41.876 40.899 0.977 RESID 74 (Y): H 8.145 8.145 8.217 -0.072 RESID 75 (R): N 115.555 115.555 118.162 -2.607 RESID 75 (R): HA 4.630 4.630 4.847 -0.217 RESID 75 (R): C 174.323 174.323 174.335 -0.012 RESID 75 (R): CA 53.850 53.850 54.568 -0.718 RESID 75 (R): CB 33.100 33.100 34.977 -1.877 RESID 75 (R): H 9.010 9.010 9.152 -0.142 RESID 76 (V): N 123.081 123.081 119.519 3.562 RESID 76 (V): HA 4.559 4.559 5.060 -0.501 RESID 76 (V): C 176.794 176.794 174.555 2.239 RESID 76 (V): CA 62.885 62.885 60.947 1.938 RESID 76 (V): CB 32.178 32.178 33.990 -1.812 RESID 76 (V): H 8.516 8.516 8.855 -0.339 RESID 77 (N): N 125.850 125.850 124.025 1.825 RESID 77 (N): HA 4.870 4.870 4.928 -0.058 RESID 77 (N): C 173.420 173.420 173.494 -0.074 RESID 77 (N): CA 52.036 52.036 53.235 -1.199 RESID 77 (N): CB 38.520 38.520 41.154 -2.634 RESID 77 (N): H 8.830 8.830 9.157 -0.327 RESID 78 (N): N 124.122 124.122 122.560 1.562 RESID 78 (N): HA 5.340 5.340 4.913 0.427 RESID 78 (N): C 178.320 178.320 175.427 2.893 RESID 78 (N): CA 51.974 51.974 52.402 -0.428 RESID 78 (N): CB 37.070 37.070 37.453 -0.383 RESID 78 (N): H 8.674 8.674 8.217 0.457 RESID 79 (S): N 117.790 117.790 117.711 0.079 RESID 79 (S): HA 4.130 4.130 4.010 0.120 RESID 79 (S): CA 62.100 62.100 62.215 -0.115 RESID 79 (S): CB 63.000 63.000 63.163 -0.163 RESID 79 (S): H 8.120 8.120 7.991 0.129 RESID 80 (L): N 121.409 121.409 120.985 0.424 RESID 80 (L): HA 4.470 4.470 3.843 0.627 RESID 80 (L): C 177.679 177.679 178.149 -0.470 RESID 80 (L): CA 55.759 55.759 57.000 -1.241 RESID 80 (L): CB 41.500 41.500 41.586 -0.086 RESID 80 (L): H 7.995 7.995 7.782 0.213 RESID 81 (D): N 121.703 121.703 118.371 3.332 RESID 81 (D): HA 5.126 5.126 4.442 0.684 RESID 81 (D): C 176.794 176.794 177.043 -0.249 RESID 81 (D): CA 56.400 56.400 56.375 0.025 RESID 81 (D): CB 40.250 40.250 41.075 -0.825 RESID 81 (D): H 8.343 8.343 7.687 0.656 RESID 82 (H): HA 4.460 4.460 4.415 0.045 RESID 82 (H): C 175.269 175.269 176.702 -1.433 RESID 82 (H): CA 57.900 57.900 58.187 -0.286 RESID 82 (H): CB 29.766 29.766 30.437 -0.671 RESID 83 (E): N 118.678 118.678 119.218 -0.540 RESID 83 (E): HA 4.160 4.160 4.088 0.072 RESID 83 (E): C 174.903 174.903 175.893 -0.990 RESID 83 (E): CA 56.800 56.800 57.594 -0.794 RESID 83 (E): CB 32.563 32.563 30.235 2.328 RESID 83 (E): H 7.480 7.480 7.902 -0.422 RESID 84 (Y): N 119.069 119.069 113.784 5.285 RESID 84 (Y): HA 4.730 4.730 4.778 -0.048 RESID 84 (Y): C 173.346 173.346 173.891 -0.545 RESID 84 (Y): CA 55.095 55.095 56.583 -1.488 RESID 84 (Y): CB 41.449 41.449 39.527 1.922 RESID 84 (Y): H 8.207 8.207 7.187 1.020 RESID 85 (Q): N 119.850 119.850 119.751 0.099 RESID 85 (Q): HA 4.792 4.792 4.200 0.592 RESID 85 (Q): C 175.238 175.238 173.278 1.960 RESID 85 (Q): CA 53.100 53.100 55.697 -2.597 RESID 85 (Q): CB 29.488 29.488 28.323 1.165 RESID 85 (Q): H 8.388 8.388 8.512 -0.124 RESID 86 (P): HA 4.440 4.440 4.640 -0.200 RESID 86 (P): C 176.916 176.916 175.794 1.122 RESID 86 (P): CA 62.600 62.600 63.092 -0.492 RESID 86 (P): CB 31.648 31.648 32.457 -0.809 RESID 87 (R): N 120.985 120.985 117.099 3.886 RESID 87 (R): HA 4.410 4.410 4.663 -0.253 RESID 87 (R): CA 55.600 55.600 53.190 2.410 RESID 87 (R): CB 30.670 30.670 31.134 -0.464 RESID 87 (R): H 8.271 8.271 8.289 -0.018 RESID 88 (P): HA 4.470 4.470 4.636 -0.166 RESID 88 (P): CA 63.200 63.200 62.566 0.634 RESID 88 (P): CB 32.270 32.270 30.953 1.317 RESID 89 (V): N 125.533 125.533 125.062 0.471 RESID 89 (V): HA 3.490 3.490 3.594 -0.104 RESID 89 (V): C 176.733 176.733 177.425 -0.692 RESID 89 (V): CA 67.473 67.473 66.107 1.366 RESID 89 (V): CB 31.700 31.700 31.945 -0.245 RESID 89 (V): H 8.708 8.708 7.772 0.936 RESID 90 (E): N 117.208 117.208 118.081 -0.873 RESID 90 (E): HA 4.010 4.010 4.010 0.000 RESID 90 (E): C 179.510 179.510 178.617 0.893 RESID 90 (E): CA 59.800 59.800 59.644 0.156 RESID 90 (E): CB 28.719 28.719 29.286 -0.567 RESID 90 (E): H 9.360 9.360 8.657 0.703 RESID 91 (V): N 119.850 119.850 120.438 -0.588 RESID 91 (V): HA 3.840 3.840 3.774 0.066 RESID 91 (V): C 178.381 178.381 177.982 0.399 RESID 91 (V): CA 64.906 64.906 65.808 -0.902 RESID 91 (V): CB 31.890 31.890 31.674 0.216 RESID 91 (V): H 7.137 7.137 7.629 -0.492 RESID 92 (I): N 122.443 122.443 121.790 0.653 RESID 92 (I): HA 3.300 3.300 3.765 -0.465 RESID 92 (I): C 177.766 177.766 178.269 -0.503 RESID 92 (I): CA 66.448 66.448 65.676 0.772 RESID 92 (I): CB 38.663 38.663 38.260 0.403 RESID 92 (I): H 8.010 8.010 8.264 -0.254 RESID 93 (I): N 115.255 115.255 120.755 -5.500 RESID 93 (I): HA 3.514 3.514 3.545 -0.031 RESID 93 (I): C 177.984 177.984 177.984 0.000 RESID 93 (I): CA 64.959 64.959 65.958 -0.999 RESID 93 (I): CB 36.933 36.933 37.620 -0.687 RESID 93 (I): H 8.310 8.310 8.347 -0.037 RESID 94 (S): N 115.268 115.268 114.961 0.307 RESID 94 (S): HA 4.120 4.120 4.117 0.003 RESID 94 (S): C 176.886 176.886 176.495 0.391 RESID 94 (S): CA 62.300 62.300 62.258 0.042 RESID 94 (S): H 7.929 7.929 8.262 -0.333 RESID 95 (S): N 117.795 117.795 118.350 -0.555 RESID 95 (S): HA 4.218 4.218 4.245 -0.027 RESID 95 (S): C 176.886 176.886 176.267 0.619 RESID 95 (S): CA 62.100 62.100 61.015 1.085 RESID 95 (S): CB 63.000 63.000 62.837 0.163 RESID 95 (S): H 8.160 8.160 8.164 -0.004 RESID 96 (A): HA 3.900 3.900 4.021 -0.121 RESID 96 (A): C 179.510 179.510 179.405 0.105 RESID 96 (A): CA 55.120 55.120 55.471 -0.351 RESID 96 (A): CB 19.686 19.686 18.289 1.397 RESID 96 (A): H 8.106 8.106 8.174 -0.068 RESID 97 (K): N 115.846 115.846 117.780 -1.934 RESID 97 (K): HA 3.800 3.800 4.067 -0.267 RESID 97 (K): C 179.711 179.711 178.732 0.979 RESID 97 (K): CA 60.226 60.226 58.812 1.414 RESID 97 (K): CB 32.563 32.563 32.326 0.237 RESID 97 (K): H 8.240 8.240 7.769 0.471 RESID 98 (E): N 117.018 117.018 117.817 -0.799 RESID 98 (E): HA 4.140 4.140 4.171 -0.031 RESID 98 (E): C 177.313 177.313 177.813 -0.500 RESID 98 (E): CA 58.099 58.099 58.712 -0.613 RESID 98 (E): CB 29.918 29.918 30.414 -0.496 RESID 98 (E): H 7.500 7.500 7.746 -0.246 RESID 99 (M): N 114.669 114.669 114.750 -0.081 RESID 99 (M): HA 4.520 4.520 4.493 0.027 RESID 99 (M): C 175.909 175.909 176.708 -0.799 RESID 99 (M): CA 55.049 55.049 56.892 -1.843 RESID 99 (M): CB 33.716 33.716 34.002 -0.286 RESID 99 (M): H 7.380 7.380 8.116 -0.736 RESID 100 (V): N 119.167 119.167 121.385 -2.218 RESID 100 (V): HA 3.250 3.250 3.582 -0.332 RESID 100 (V): C 177.038 177.038 176.322 0.716 RESID 100 (V): CA 65.916 65.916 65.422 0.494 RESID 100 (V): CB 31.410 31.410 31.591 -0.181 RESID 100 (V): H 7.060 7.060 7.877 -0.817 RESID 101 (G): N 116.705 116.705 115.986 0.719 RESID 101 (G): C 174.750 174.750 173.930 0.820 RESID 101 (G): CA 44.431 44.431 44.736 -0.305 RESID 101 (G): H 8.971 8.971 8.300 0.671 RESID 102 (Q): N 120.004 120.004 119.951 0.053 RESID 102 (Q): HA 4.208 4.208 4.484 -0.276 RESID 102 (Q): C 174.994 174.994 174.456 0.538 RESID 102 (Q): CA 56.663 56.663 55.661 1.002 RESID 102 (Q): CB 29.000 29.000 29.993 -0.993 RESID 102 (Q): H 8.120 8.120 8.134 -0.014 RESID 103 (K): N 120.534 120.534 121.533 -0.999 RESID 103 (K): HA 5.220 5.220 5.224 -0.004 RESID 103 (K): C 176.733 176.733 175.909 0.824 RESID 103 (K): CA 54.642 54.642 55.083 -0.441 RESID 103 (K): CB 34.196 34.196 35.308 -1.112 RESID 103 (K): H 8.343 8.343 8.461 -0.118 RESID 104 (M): N 119.872 119.872 121.143 -1.271 RESID 104 (M): HA 4.710 4.710 4.697 0.013 RESID 104 (M): C 174.231 174.231 174.535 -0.304 RESID 104 (M): CA 54.276 54.276 54.892 -0.617 RESID 104 (M): CB 36.695 36.695 36.024 0.671 RESID 104 (M): H 8.544 8.544 8.713 -0.169 RESID 105 (K): N 121.148 121.148 121.369 -0.221 RESID 105 (K): HA 4.370 4.370 4.458 -0.088 RESID 105 (K): C 175.517 175.517 174.831 0.686 RESID 105 (K): CA 57.000 57.000 56.567 0.433 RESID 105 (K): CB 32.851 32.851 32.980 -0.129 RESID 105 (K): H 8.330 8.330 8.365 -0.035 RESID 106 (Y): CA 59.647 59.647 58.446 1.201 RESID 106 (Y): CB 38.086 38.086 38.352 -0.266 RESID 107 (S): N 114.669 114.669 114.361 0.308 RESID 107 (S): HA 4.507 4.507 4.218 0.289 RESID 107 (S): C 178.002 178.002 173.958 4.044 RESID 107 (S): CA 55.552 55.552 58.095 -2.543 RESID 107 (S): CB 74.790 74.790 63.783 11.007 RESID 107 (S): H 8.290 8.290 8.338 -0.048 RESID 108 (I): HA 4.221 4.221 4.452 -0.231 RESID 108 (I): CA 60.800 60.800 60.802 -0.002 RESID 108 (I): CB 38.400 38.400 38.843 -0.443 RESID 109 (V): HA 4.130 4.130 3.731 0.399 RESID 109 (V): CA 62.670 62.670 65.657 -2.987 RESID 109 (V): CB 32.530 32.530 31.526 1.004 RESID 110 (S): HA 4.360 4.360 4.535 -0.175 RESID 110 (S): C 174.079 174.079 176.989 -2.910 RESID 110 (S): CA 58.670 58.670 61.370 -2.700 RESID 110 (S): CB 63.736 63.736 63.093 0.643 RESID 110 (S): H 8.130 8.130 8.498 -0.368 RESID 111 (R): N 121.671 121.671 122.223 -0.552 RESID 111 (R): HA 4.250 4.250 4.167 0.083 RESID 111 (R): C 175.391 175.391 177.968 -2.577 RESID 111 (R): CA 56.237 56.237 58.702 -2.465 RESID 111 (R): CB 30.687 30.687 29.739 0.948 RESID 111 (R): H 8.239 8.239 7.960 0.279 RESID 112 (N): N 121.899 121.899 119.721 2.178 RESID 112 (N): HA 4.790 4.790 4.644 0.146 RESID 112 (N): C 175.526 175.526 177.646 -2.120 RESID 112 (N): CA 55.705 55.705 57.224 -1.519 RESID 112 (N): CB 38.328 38.328 38.437 -0.109 RESID 112 (N): H 8.110 8.110 8.623 -0.513 RESID 113 (C): HA 4.488 4.488 4.346 0.142 RESID 113 (C): C 176.337 176.337 176.601 -0.264 RESID 113 (C): CA 61.609 61.609 64.500 -2.891 RESID 113 (C): CB 27.200 27.200 28.007 -0.807 RESID 113 (C): H 7.120 7.120 8.498 -1.378 RESID 114 (E): N 124.923 124.923 120.842 4.081 RESID 114 (E): HA 3.448 3.448 3.995 -0.547 RESID 114 (E): C 177.862 177.862 178.685 -0.823 RESID 114 (E): CA 58.577 58.577 59.924 -1.347 RESID 114 (E): CB 30.110 30.110 29.761 0.349 RESID 114 (E): H 7.780 7.780 8.560 -0.780 RESID 115 (H): N 119.320 119.320 119.831 -0.511 RESID 115 (H): HA 4.370 4.370 4.346 0.024 RESID 115 (H): C 177.161 177.161 177.214 -0.053 RESID 115 (H): CA 58.600 58.600 59.570 -0.970 RESID 115 (H): CB 30.400 30.400 29.814 0.585 RESID 115 (H): H 8.047 8.047 8.869 -0.822 RESID 116 (F): N 117.150 117.150 120.775 -3.625 RESID 116 (F): HA 4.350 4.350 4.020 0.330 RESID 116 (F): CA 61.077 61.077 61.179 -0.102 RESID 116 (F): CB 39.700 39.700 39.070 0.630 RESID 116 (F): H 8.164 8.164 8.189 -0.025 RESID 117 (V): N 108.248 108.248 114.908 -6.660 RESID 117 (V): HA 3.850 3.850 3.034 0.816 RESID 117 (V): C 177.984 177.984 177.451 0.533 RESID 117 (V): CA 64.427 64.427 65.260 -0.833 RESID 117 (V): CB 30.398 30.398 30.498 -0.100 RESID 117 (V): H 7.142 7.142 8.258 -1.116 RESID 118 (T): N 117.385 117.385 117.817 -0.432 RESID 118 (T): HA 4.030 4.030 3.862 0.168 RESID 118 (T): C 178.253 178.253 176.635 1.618 RESID 118 (T): CA 66.714 66.714 66.763 -0.049 RESID 118 (T): CB 68.271 68.271 68.620 -0.349 RESID 118 (T): H 8.435 8.435 8.313 0.122 RESID 119 (Q): N 121.710 121.710 120.476 1.234 RESID 119 (Q): HA 3.890 3.890 3.889 0.001 RESID 119 (Q): CA 58.849 58.849 58.807 0.042 RESID 119 (Q): CB 27.730 27.730 28.372 -0.642 RESID 119 (Q): H 8.063 8.063 7.832 0.231 RESID 120 (L): N 117.995 117.995 118.947 -0.952 RESID 120 (L): HA 3.840 3.840 3.917 -0.077 RESID 120 (L): C 178.351 178.351 178.369 -0.018 RESID 120 (L): CA 57.360 57.360 57.208 0.152 RESID 120 (L): CB 42.076 42.076 42.020 0.056 RESID 120 (L): H 6.858 6.858 7.685 -0.827 RESID 121 (R): N 117.193 117.193 116.574 0.619 RESID 121 (R): HA 3.920 3.920 4.034 -0.114 RESID 121 (R): C 175.330 175.330 178.114 -2.784 RESID 121 (R): CA 59.200 59.200 57.409 1.791 RESID 121 (R): CB 30.256 30.256 29.328 0.928 RESID 121 (R): H 7.650 7.650 7.907 -0.257 RESID 122 (Y): N 111.968 111.968 122.493 -10.525 RESID 122 (Y): HA 4.640 4.640 4.280 0.360 RESID 122 (Y): C 176.794 176.794 176.604 0.190 RESID 122 (Y): CA 58.577 58.577 60.297 -1.720 RESID 122 (Y): CB 39.674 39.674 38.112 1.562 RESID 122 (Y): H 8.110 8.110 7.797 0.313 RESID 123 (G): N 109.613 109.613 105.753 3.860 RESID 123 (G): C 172.370 172.370 175.745 -3.375 RESID 123 (G): CA 45.016 45.016 46.646 -1.630 RESID 123 (G): H 7.970 7.970 8.249 -0.279 RESID 124 (K): N 118.288 118.288 117.186 1.102 RESID 124 (K): HA 4.340 4.340 4.586 -0.246 RESID 124 (K): C 174.514 174.514 176.125 -1.611 RESID 124 (K): CA 55.440 55.440 54.768 0.672 RESID 124 (K): CB 33.908 33.908 34.318 -0.409 RESID 124 (K): H 7.540 7.540 7.631 -0.091 N HA C CA CB H RESID 7 (E): -2.715 -0.108 0.229 -0.841 -1.966 -0.166 RESID 8 (P): ----- 0.083 ----- -0.543 -0.042 ----- RESID 9 (K): -1.507 0.212 -0.604 0.582 -1.340 1.283 RESID 10 (P): ----- -0.836 ----- 1.355 -0.707 ----- RESID 11 (G): -0.956 ----- -1.963 -0.276 ----- 0.306 RESID 12 (D): 0.383 -0.165 0.897 2.636 -1.327 0.215 RESID 13 (L): -1.846 -0.123 -0.403 -0.210 -0.990 0.565 RESID 14 (I): -4.093 -0.283 -3.436 -2.536 0.036 -0.201 RESID 15 (E): 1.552 -1.494 -1.727 -1.204 0.834 -0.471 RESID 16 (I): 0.775 -0.359 0.490 0.354 -0.835 -0.595 RESID 17 (F): -2.976 -0.299 1.039 2.042 -0.328 -0.500 RESID 18 (R): 0.496 0.745 -1.122 -3.091 0.186 -0.259 RESID 19 (L): 2.973 0.086 0.318 2.082 -2.052 1.040 RESID 20 (G): 8.361 ----- -0.145 0.620 ----- 0.952 RESID 21 (Y): -1.395 0.010 -1.229 -0.333 -1.729 0.338 RESID 22 (E): -8.776 0.581 -0.089 0.780 2.231 0.021 RESID 23 (H): -1.885 0.902 -2.695 0.129 2.121 0.078 RESID 24 (W): 1.431 0.382 -1.013 -1.256 2.102 -1.957 RESID 25 (A): -2.163 -0.830 -2.080 -0.466 -0.532 -0.295 RESID 26 (L): -0.412 -0.166 0.191 0.701 0.394 -0.248 RESID 27 (Y): -1.415 -0.014 -0.346 1.516 1.401 1.294 RESID 28 (I): -2.500 0.348 -0.643 -1.280 0.513 0.461 RESID 29 (G): ----- ----- ----- -0.553 ----- -0.626 RESID 30 (D): ----- 0.073 -51.714 0.423 0.034 ----- RESID 31 (G): 11.490 ----- 0.996 0.113 ----- 0.241 RESID 32 (Y): -1.263 -0.073 -0.532 0.423 1.970 0.650 RESID 33 (V): -6.593 0.108 0.301 -2.264 -0.894 -0.165 RESID 34 (I): -3.889 0.229 -0.684 1.191 2.347 0.219 RESID 35 (H): 0.037 -0.400 -2.489 0.034 1.482 -0.260 RESID 36 (L): -0.390 -0.401 -1.979 0.521 -1.358 1.071 RESID 37 (A): -1.197 -0.454 -0.399 0.543 0.820 -0.595 RESID 39 (P): ----- -0.076 ----- 0.857 -0.332 ----- RESID 41 (E): ----- -0.171 ----- 0.724 -2.749 ----- RESID 42 (Y): ----- -0.020 ----- ----- ----- ----- RESID 43 (P): ----- 0.020 ----- -0.717 0.395 ----- RESID 44 (G): -3.863 ----- -0.363 0.493 ----- -0.688 RESID 45 (A): 1.110 0.683 -2.369 1.281 0.331 0.780 RESID 46 (G): -0.694 ----- -0.996 0.775 ----- -0.013 RESID 47 (S): ----- ----- 2.785 0.039 12.633 ----- RESID 48 (S): 2.721 -0.041 3.300 -5.894 5.100 -0.226 RESID 49 (S): ----- -0.091 1.331 0.502 -0.554 ----- RESID 50 (V): -2.357 -0.255 1.681 0.247 -1.811 0.401 RESID 51 (F): ----- 0.634 ----- -0.998 2.481 ----- RESID 52 (S): -0.289 0.065 0.426 -0.485 1.923 -0.244 RESID 53 (V): 4.180 -0.214 1.520 1.903 -1.012 0.094 RESID 54 (L): 0.540 -0.182 0.664 0.223 -0.756 -0.101 RESID 55 (S): -3.915 -0.135 ----- 0.341 0.105 -0.298 RESID 56 (N): ----- 0.102 1.138 0.131 -1.905 ----- RESID 57 (S): -2.509 0.142 -1.278 0.683 0.059 -0.316 RESID 58 (A): 2.585 -0.117 -1.313 -0.018 1.760 -0.203 RESID 59 (E): -0.553 -0.012 0.963 -0.657 -0.028 -0.385 RESID 60 (V): -1.619 0.198 1.349 -0.308 -0.914 -0.476 RESID 61 (K): 2.743 0.200 -0.339 1.302 1.255 0.226 RESID 62 (R): 0.799 0.347 0.327 -0.839 -0.078 0.243 RESID 63 (E): -0.799 0.333 0.452 -0.566 3.767 -0.196 RESID 64 (R): 0.917 -0.750 0.375 1.032 -1.293 0.642 RESID 65 (L): -1.519 -0.255 0.096 0.243 -0.427 -0.015 RESID 66 (E): -1.073 0.057 0.246 0.310 0.350 0.609 RESID 67 (D): -1.534 -0.021 ----- -0.267 -0.517 -0.730 RESID 68 (V): -0.490 0.001 -0.740 -1.113 0.659 -0.572 RESID 69 (V): 1.355 -0.313 1.197 0.971 0.762 -0.233 RESID 70 (G): -2.017 ----- 0.406 1.376 ----- -0.405 RESID 71 (G): 3.784 ----- -0.769 0.394 ----- 0.322 RESID 72 (C): -0.980 -0.047 -0.466 0.814 0.291 -0.109 RESID 73 (C): -0.455 0.067 -0.073 -0.793 -0.380 0.265 RESID 74 (Y): 1.318 0.013 -1.255 -1.088 0.977 -0.072 RESID 75 (R): -2.607 -0.217 -0.012 -0.718 -1.877 -0.142 RESID 76 (V): 3.562 -0.501 2.239 1.938 -1.812 -0.339 RESID 77 (N): 1.825 -0.058 -0.074 -1.199 -2.634 -0.327 RESID 78 (N): 1.562 0.427 2.893 -0.428 -0.383 0.457 RESID 79 (S): 0.079 0.120 ----- -0.115 -0.163 0.129 RESID 80 (L): 0.424 0.627 -0.470 -1.241 -0.086 0.213 RESID 81 (D): 3.332 0.684 -0.249 0.025 -0.825 0.656 RESID 82 (H): ----- 0.045 -1.433 -0.286 -0.671 ----- RESID 83 (E): -0.540 0.072 -0.990 -0.794 2.328 -0.422 RESID 84 (Y): 5.285 -0.048 -0.545 -1.488 1.922 1.020 RESID 85 (Q): 0.099 0.592 1.960 -2.597 1.165 -0.124 RESID 86 (P): ----- -0.200 1.122 -0.492 -0.809 ----- RESID 87 (R): 3.886 -0.253 ----- 2.410 -0.464 -0.018 RESID 88 (P): ----- -0.166 ----- 0.634 1.317 ----- RESID 89 (V): 0.471 -0.104 -0.692 1.366 -0.245 0.936 RESID 90 (E): -0.873 0.000 0.893 0.156 -0.567 0.703 RESID 91 (V): -0.588 0.066 0.399 -0.902 0.216 -0.492 RESID 92 (I): 0.653 -0.465 -0.503 0.772 0.403 -0.254 RESID 93 (I): -5.500 -0.031 0.000 -0.999 -0.687 -0.037 RESID 94 (S): 0.307 0.003 0.391 0.042 ----- -0.333 RESID 95 (S): -0.555 -0.027 0.619 1.085 0.163 -0.004 RESID 96 (A): ----- -0.121 0.105 -0.351 1.397 -0.068 RESID 97 (K): -1.934 -0.267 0.979 1.414 0.237 0.471 RESID 98 (E): -0.799 -0.031 -0.500 -0.613 -0.496 -0.246 RESID 99 (M): -0.081 0.027 -0.799 -1.843 -0.286 -0.736 RESID 100 (V): -2.218 -0.332 0.716 0.494 -0.181 -0.817 RESID 101 (G): 0.719 ----- 0.820 -0.305 ----- 0.671 RESID 102 (Q): 0.053 -0.276 0.538 1.002 -0.993 -0.014 RESID 103 (K): -0.999 -0.004 0.824 -0.441 -1.112 -0.118 RESID 104 (M): -1.271 0.013 -0.304 -0.617 0.671 -0.169 RESID 105 (K): -0.221 -0.088 0.686 0.433 -0.129 -0.035 RESID 106 (Y): ----- ----- ----- 1.201 -0.266 ----- RESID 107 (S): 0.308 0.289 4.044 -2.543 11.007 -0.048 RESID 108 (I): ----- -0.231 ----- -0.002 -0.443 ----- RESID 109 (V): ----- 0.399 ----- -2.987 1.004 ----- RESID 110 (S): ----- -0.175 -2.910 -2.700 0.643 -0.368 RESID 111 (R): -0.552 0.083 -2.577 -2.465 0.948 0.279 RESID 112 (N): 2.178 0.146 -2.120 -1.519 -0.109 -0.513 RESID 113 (C): ----- 0.142 -0.264 -2.891 -0.807 -1.378 RESID 114 (E): 4.081 -0.547 -0.823 -1.347 0.349 -0.780 RESID 115 (H): -0.511 0.024 -0.053 -0.970 0.585 -0.822 RESID 116 (F): -3.625 0.330 ----- -0.102 0.630 -0.025 RESID 117 (V): -6.660 0.816 0.533 -0.833 -0.100 -1.116 RESID 118 (T): -0.432 0.168 1.618 -0.049 -0.349 0.122 RESID 119 (Q): 1.234 0.001 ----- 0.042 -0.642 0.231 RESID 120 (L): -0.952 -0.077 -0.018 0.152 0.056 -0.827 RESID 121 (R): 0.619 -0.114 -2.784 1.791 0.928 -0.257 RESID 122 (Y): -10.525 0.360 0.190 -1.720 1.562 0.313 RESID 123 (G): 3.860 ----- -3.375 -1.630 ----- -0.279 RESID 124 (K): 1.102 -0.246 -1.611 0.672 -0.409 -0.091 DATA CS_STAT_INFO N RMS: 3.017 ppm Count: 95 Average Difference: 0.283 +/- 3.020 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 122 Average Difference: -0.040 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 5.402 ppm Count: 98 Average Difference: 0.654 +/- 5.390 ppm DATA CS_STAT_INFO CA RMS: 1.308 ppm Count: 116 Average Difference: 0.164 +/- 1.303 ppm DATA CS_STAT_INFO CB RMS: 2.068 ppm Count: 105 Average Difference: -0.312 +/- 2.054 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 99 Average Difference: 0.043 +/- 0.548 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 6 (Q): HA 4.299 4.299 4.462 -0.163 RESID 6 (Q): CA 55.174 55.174 55.537 -0.363 RESID 6 (Q): CB 29.776 29.776 31.679 -1.903 RESID 7 (E): N 124.232 124.232 125.722 -1.490 RESID 7 (E): HA 4.497 4.497 4.724 -0.227 RESID 7 (E): C 174.079 174.079 173.960 0.119 RESID 7 (E): CA 53.950 53.950 53.587 0.363 RESID 7 (E): CB 29.912 29.912 31.310 -1.398 RESID 7 (E): H 8.346 8.346 8.631 -0.285 RESID 8 (P): HA 4.360 4.360 4.219 0.141 RESID 8 (P): CA 62.398 62.398 62.335 0.063 RESID 8 (P): CB 31.400 31.400 32.326 -0.926 RESID 9 (K): N 122.291 122.291 120.321 1.970 RESID 9 (K): HA 4.886 4.886 4.486 0.400 RESID 9 (K): C 174.180 174.180 174.842 -0.662 RESID 9 (K): CA 53.070 53.070 52.778 0.292 RESID 9 (K): CB 32.224 32.224 32.486 -0.262 RESID 9 (K): H 9.360 9.360 8.237 1.123 RESID 10 (P): HA 3.910 3.910 4.688 -0.778 RESID 10 (P): CA 64.534 64.534 63.334 1.200 RESID 10 (P): CB 31.263 31.263 32.217 -0.954 RESID 11 (G): N 112.911 112.911 113.793 -0.882 RESID 11 (G): C 172.156 172.156 174.158 -2.002 RESID 11 (G): CA 44.963 44.963 45.389 -0.425 RESID 11 (G): H 9.370 9.370 9.230 0.140 RESID 12 (D): N 120.534 120.534 120.120 0.414 RESID 12 (D): HA 4.870 4.870 5.068 -0.198 RESID 12 (D): C 175.879 175.879 174.881 0.998 RESID 12 (D): CA 55.120 55.120 51.988 3.132 RESID 12 (D): CB 42.845 42.845 44.163 -1.318 RESID 12 (D): H 8.280 8.280 8.051 0.229 RESID 13 (L): N 119.585 119.585 121.650 -2.065 RESID 13 (L): HA 4.968 4.968 4.971 -0.003 RESID 13 (L): C 176.156 176.156 176.656 -0.500 RESID 13 (L): CA 53.900 53.900 54.366 -0.466 RESID 13 (L): CB 41.246 41.246 42.526 -1.280 RESID 13 (L): H 9.084 9.084 8.461 0.623 RESID 14 (I): N 121.397 121.397 123.985 -2.588 RESID 14 (I): HA 4.610 4.610 4.912 -0.302 RESID 14 (I): C 172.370 172.370 175.685 -3.315 RESID 14 (I): CA 57.992 57.992 60.182 -2.190 RESID 14 (I): CB 39.097 39.097 39.361 -0.264 RESID 14 (I): H 9.220 9.220 9.423 -0.203 RESID 15 (E): N 129.258 129.258 127.467 1.791 RESID 15 (E): HA 3.246 3.246 4.557 -1.311 RESID 15 (E): C 173.896 173.896 175.495 -1.599 RESID 15 (E): CA 54.323 54.323 55.793 -1.470 RESID 15 (E): CB 31.698 31.698 30.842 0.856 RESID 15 (E): H 8.630 8.630 9.197 -0.567 RESID 16 (I): N 125.034 125.034 123.866 1.168 RESID 16 (I): HA 4.120 4.120 4.669 -0.549 RESID 16 (I): C 175.452 175.452 175.227 0.225 RESID 16 (I): CA 60.500 60.500 60.112 0.388 RESID 16 (I): CB 40.200 40.200 41.244 -1.044 RESID 16 (I): H 8.568 8.568 9.149 -0.581 RESID 17 (F): N 126.755 126.755 128.730 -1.975 RESID 17 (F): HA 4.510 4.510 4.896 -0.386 RESID 17 (F): C 175.487 175.487 175.559 -0.072 RESID 17 (F): CA 58.939 58.939 56.577 2.362 RESID 17 (F): CB 37.610 37.610 38.186 -0.576 RESID 17 (F): H 8.505 8.505 9.267 -0.762 RESID 18 (R): N 124.386 124.386 121.648 2.738 RESID 18 (R): HA 4.630 4.630 4.133 0.497 RESID 18 (R): C 175.244 175.244 175.735 -0.491 RESID 18 (R): CA 54.482 54.482 58.358 -3.876 RESID 18 (R): CB 30.206 30.206 30.859 -0.653 RESID 18 (R): H 7.699 7.699 8.302 -0.603 RESID 19 (L): N 121.271 121.271 111.975 9.296 RESID 19 (L): HA 4.440 4.440 4.687 -0.247 RESID 19 (L): C 176.337 176.337 176.237 0.100 RESID 19 (L): CA 56.400 56.400 54.221 2.179 RESID 19 (L): CB 40.296 40.296 41.663 -1.367 RESID 19 (L): H 8.158 8.158 7.189 0.969 RESID 20 (G): N 115.594 115.594 107.654 7.940 RESID 20 (G): C 173.438 173.438 173.296 0.142 RESID 20 (G): CA 45.870 45.870 45.347 0.523 RESID 20 (G): H 8.679 8.679 7.636 1.043 RESID 21 (Y): N 115.815 115.815 118.431 -2.616 RESID 21 (Y): HA 4.760 4.760 4.734 0.026 RESID 21 (Y): C 171.973 171.973 173.654 -1.681 RESID 21 (Y): CA 56.800 56.800 55.334 1.466 RESID 21 (Y): CB 38.520 38.520 40.571 -2.050 RESID 21 (Y): H 7.430 7.430 7.168 0.262 RESID 22 (E): N 116.614 116.614 125.340 -8.726 RESID 22 (E): HA 5.170 5.170 4.482 0.688 RESID 22 (E): C 175.269 175.269 174.965 0.304 RESID 22 (E): CA 56.190 56.190 55.973 0.217 RESID 22 (E): CB 32.082 32.082 29.226 2.856 RESID 22 (E): H 8.240 8.240 7.896 0.344 RESID 23 (H): N 122.075 122.075 123.921 -1.846 RESID 23 (H): HA 5.580 5.580 4.744 0.836 RESID 23 (H): C 172.584 172.584 173.887 -1.303 RESID 23 (H): CA 54.300 54.300 54.593 -0.293 RESID 23 (H): CB 34.388 34.388 34.229 0.159 RESID 23 (H): H 8.945 8.945 8.510 0.435 RESID 24 (W): N 124.449 124.449 122.026 2.423 RESID 24 (W): HA 5.690 5.690 5.446 0.244 RESID 24 (W): C 174.597 174.597 175.544 -0.947 RESID 24 (W): CA 55.705 55.705 56.907 -1.202 RESID 24 (W): CB 33.377 33.377 31.876 1.501 RESID 24 (W): H 6.819 6.819 8.316 -1.497 RESID 25 (A): N 121.132 121.132 121.764 -0.632 RESID 25 (A): HA 4.876 4.876 5.724 -0.848 RESID 25 (A): C 173.041 173.041 174.990 -1.949 RESID 25 (A): CA 50.281 50.281 50.773 -0.492 RESID 25 (A): CB 22.953 22.953 23.443 -0.490 RESID 25 (A): H 9.340 9.340 9.492 -0.152 RESID 26 (L): N 122.445 122.445 120.964 1.481 RESID 26 (L): HA 5.260 5.260 5.315 -0.055 RESID 26 (L): C 175.848 175.848 174.796 1.052 RESID 26 (L): CA 53.365 53.365 53.744 -0.379 RESID 26 (L): CB 45.343 45.343 46.217 -0.874 RESID 26 (L): H 8.850 8.850 9.050 -0.200 RESID 27 (Y): N 127.978 127.978 128.725 -0.747 RESID 27 (Y): HA 4.770 4.770 4.830 -0.060 RESID 27 (Y): C 175.848 175.848 175.807 0.041 RESID 27 (Y): CA 59.641 59.641 59.088 0.553 RESID 27 (Y): CB 38.670 38.670 38.908 -0.238 RESID 27 (Y): H 9.747 9.747 8.468 1.279 RESID 28 (I): N 119.679 119.679 122.472 -2.793 RESID 28 (I): HA 4.557 4.557 4.518 0.039 RESID 28 (I): C 174.750 174.750 175.149 -0.399 RESID 28 (I): CA 60.519 60.519 60.903 -0.383 RESID 28 (I): CB 38.900 38.900 39.262 -0.362 RESID 28 (I): H 8.207 8.207 8.325 -0.118 RESID 29 (G): CA 44.000 44.000 44.890 -0.890 RESID 29 (G): H 6.600 6.600 7.233 -0.633 RESID 30 (D): HA 4.433 4.433 4.482 -0.049 RESID 30 (D): C 124.898 124.898 176.742 -51.844 RESID 30 (D): CA 55.640 55.640 54.902 0.738 RESID 30 (D): CB 40.253 40.253 40.058 0.195 RESID 31 (G): N 124.953 124.953 113.190 11.763 RESID 31 (G): C 174.597 174.597 173.417 1.180 RESID 31 (G): CA 45.538 45.538 45.290 0.248 RESID 31 (G): H 8.123 8.123 7.857 0.266 RESID 32 (Y): N 120.143 120.143 121.002 -0.859 RESID 32 (Y): HA 4.930 4.930 4.936 -0.006 RESID 32 (Y): C 174.689 174.689 174.982 -0.293 RESID 32 (Y): CA 58.737 58.737 58.032 0.705 RESID 32 (Y): CB 42.026 42.026 39.768 2.258 RESID 32 (Y): H 7.840 7.840 7.302 0.538 RESID 33 (V): N 110.190 110.190 116.724 -6.534 RESID 33 (V): HA 5.460 5.460 5.277 0.183 RESID 33 (V): C 174.689 174.689 174.378 0.311 RESID 33 (V): CA 57.301 57.301 59.508 -2.207 RESID 33 (V): CB 35.157 35.157 35.887 -0.730 RESID 33 (V): H 9.250 9.250 9.324 -0.074 RESID 34 (I): N 119.366 119.366 122.804 -3.438 RESID 34 (I): HA 5.576 5.576 5.099 0.477 RESID 34 (I): C 174.666 174.666 175.190 -0.524 RESID 34 (I): CA 60.173 60.173 60.172 0.001 RESID 34 (I): CB 41.065 41.065 40.050 1.015 RESID 34 (I): H 9.086 9.086 8.960 0.126 RESID 35 (H): N 123.066 123.066 120.443 2.623 RESID 35 (H): HA 5.150 5.150 5.433 -0.283 RESID 35 (H): C 170.661 170.661 172.943 -2.282 RESID 35 (H): CA 54.110 54.110 54.526 -0.416 RESID 35 (H): CB 34.940 34.940 32.727 2.213 RESID 35 (H): H 9.120 9.120 9.108 0.012 RESID 36 (L): N 123.412 123.412 123.344 0.068 RESID 36 (L): HA 4.130 4.130 4.643 -0.513 RESID 36 (L): C 172.919 172.919 174.798 -1.879 RESID 36 (L): CA 53.844 53.844 53.257 0.587 RESID 36 (L): CB 41.876 41.876 44.073 -2.197 RESID 36 (L): H 8.970 8.970 7.883 1.087 RESID 37 (A): N 129.220 129.220 129.795 -0.575 RESID 37 (A): HA 4.380 4.380 4.852 -0.472 RESID 37 (A): C 174.536 174.536 174.942 -0.406 RESID 37 (A): CA 49.536 49.536 49.562 -0.026 RESID 37 (A): CB 19.500 19.500 18.845 0.655 RESID 37 (A): H 8.106 8.106 9.039 -0.933 RESID 39 (P): HA 4.390 4.390 4.442 -0.052 RESID 39 (P): CA 63.000 63.000 64.784 -1.784 RESID 39 (P): CB 32.000 32.000 31.857 0.143 RESID 41 (E): HA 4.270 4.270 4.330 -0.060 RESID 41 (E): CA 56.245 56.245 56.231 0.014 RESID 41 (E): CB 30.514 30.514 30.319 0.195 RESID 42 (Y): HA 4.799 4.799 4.309 0.490 RESID 43 (P): HA 4.420 4.420 4.491 -0.071 RESID 43 (P): CA 63.480 63.480 62.920 0.560 RESID 43 (P): CB 31.800 31.800 32.328 -0.528 RESID 44 (G): N 109.025 109.025 108.720 0.305 RESID 44 (G): C 173.926 173.926 174.742 -0.816 RESID 44 (G): CA 45.069 45.069 45.234 -0.165 RESID 44 (G): H 8.020 8.020 7.925 0.095 RESID 45 (A): N 123.500 123.500 129.161 -5.661 RESID 45 (A): HA 4.327 4.327 4.367 -0.040 RESID 45 (A): C 173.962 173.962 177.239 -3.277 RESID 45 (A): CA 52.800 52.800 51.007 1.793 RESID 45 (A): CB 19.470 19.470 17.991 1.478 RESID 45 (A): H 8.100 8.100 8.418 -0.318 RESID 46 (G): N 108.126 108.126 108.084 0.042 RESID 46 (G): C 174.292 174.292 174.831 -0.539 RESID 46 (G): CA 45.293 45.293 44.657 0.636 RESID 46 (G): H 8.420 8.420 7.855 0.565 RESID 47 (S): C 178.417 178.417 175.546 2.871 RESID 47 (S): CA 59.694 59.694 60.493 -0.799 RESID 47 (S): CB 75.808 75.808 63.367 12.441 RESID 48 (S): N 117.944 117.944 115.725 2.219 RESID 48 (S): HA 4.267 4.267 4.404 -0.137 RESID 48 (S): C 178.417 178.417 174.872 3.545 RESID 48 (S): CA 53.259 53.259 59.699 -6.440 RESID 48 (S): CB 68.612 68.612 63.551 5.061 RESID 48 (S): H 8.074 8.074 8.152 -0.078 RESID 49 (S): HA 4.456 4.456 4.636 -0.180 RESID 49 (S): C 174.628 174.628 173.609 1.019 RESID 49 (S): CA 58.530 58.530 58.736 -0.206 RESID 49 (S): CB 63.582 63.582 64.411 -0.829 RESID 50 (V): N 120.507 120.507 113.379 7.128 RESID 50 (V): HA 4.059 4.059 4.357 -0.298 RESID 50 (V): C 175.818 175.818 174.327 1.491 RESID 50 (V): CA 62.700 62.700 61.291 1.409 RESID 50 (V): CB 32.416 32.416 34.717 -2.301 RESID 50 (V): H 7.924 7.924 8.063 -0.139 RESID 51 (F): HA 4.630 4.630 4.793 -0.163 RESID 51 (F): CA 57.939 57.939 59.232 -1.293 RESID 51 (F): CB 39.470 39.470 38.953 0.517 RESID 52 (S): N 116.798 116.798 116.556 0.242 RESID 52 (S): HA 4.436 4.436 4.376 0.060 RESID 52 (S): C 174.445 174.445 174.742 -0.297 RESID 52 (S): CA 58.311 58.311 59.267 -0.955 RESID 52 (S): CB 63.889 63.889 63.605 0.284 RESID 52 (S): H 8.029 8.029 7.227 0.802 RESID 53 (V): N 120.917 120.917 119.657 1.260 RESID 53 (V): HA 4.093 4.093 4.167 -0.074 RESID 53 (V): C 176.184 176.184 174.103 2.081 RESID 53 (V): CA 62.725 62.725 61.899 0.826 RESID 53 (V): CB 32.416 32.416 34.054 -1.638 RESID 53 (V): H 8.013 8.013 7.318 0.695 RESID 54 (L): N 123.756 123.756 126.899 -3.143 RESID 54 (L): HA 4.380 4.380 4.551 -0.171 RESID 54 (L): C 177.313 177.313 175.739 1.574 RESID 54 (L): CA 55.287 55.287 54.993 0.294 RESID 54 (L): CB 42.172 42.172 42.009 0.163 RESID 54 (L): H 8.118 8.118 8.366 -0.248 RESID 55 (S): N 115.595 115.595 112.853 2.742 RESID 55 (S): HA 4.467 4.467 5.161 -0.694 RESID 55 (S): CA 58.365 58.365 57.362 1.003 RESID 55 (S): CB 63.793 63.793 66.028 -2.236 RESID 55 (S): H 8.113 8.113 7.647 0.466 RESID 56 (N): HA 4.900 4.900 5.010 -0.110 RESID 56 (N): C 174.781 174.781 173.916 0.865 RESID 56 (N): CA 52.900 52.900 52.953 -0.053 RESID 56 (N): CB 39.200 39.200 41.009 -1.809 RESID 57 (S): N 115.099 115.099 114.333 0.766 RESID 57 (S): HA 4.710 4.710 4.557 0.153 RESID 57 (S): C 172.919 172.919 172.834 0.085 RESID 57 (S): CA 58.311 58.311 57.790 0.521 RESID 57 (S): CB 64.754 64.754 65.398 -0.645 RESID 57 (S): H 8.090 8.090 7.804 0.286 RESID 58 (A): N 125.210 125.210 122.529 2.681 RESID 58 (A): HA 4.513 4.513 4.766 -0.253 RESID 58 (A): C 174.658 174.658 176.114 -1.456 RESID 58 (A): CA 51.079 51.079 51.371 -0.292 RESID 58 (A): CB 22.377 22.377 20.269 2.108 RESID 58 (A): H 8.550 8.550 8.541 0.009 RESID 59 (E): N 120.283 120.283 120.320 -0.037 RESID 59 (E): HA 5.033 5.033 5.172 -0.139 RESID 59 (E): C 176.123 176.123 175.224 0.899 RESID 59 (E): CA 53.884 53.884 54.921 -1.037 RESID 59 (E): CB 34.292 34.292 34.358 -0.066 RESID 59 (E): H 8.145 8.145 8.583 -0.438 RESID 60 (V): N 125.217 125.217 127.265 -2.048 RESID 60 (V): HA 4.330 4.330 4.146 0.184 RESID 60 (V): C 176.733 176.733 175.079 1.654 RESID 60 (V): CA 62.678 62.678 62.991 -0.313 RESID 60 (V): CB 30.670 30.670 31.933 -1.264 RESID 60 (V): H 8.509 8.509 9.055 -0.546 RESID 61 (K): N 129.209 129.209 126.532 2.677 RESID 61 (K): HA 4.900 4.900 4.621 0.279 RESID 61 (K): C 174.109 174.109 173.850 0.259 RESID 61 (K): CA 55.392 55.392 54.307 1.085 RESID 61 (K): CB 37.944 37.944 36.975 0.969 RESID 61 (K): H 9.070 9.070 8.844 0.226 RESID 62 (R): N 123.674 123.674 121.340 2.334 RESID 62 (R): HA 5.690 5.690 5.377 0.313 RESID 62 (R): C 175.757 175.757 174.483 1.274 RESID 62 (R): CA 54.323 54.323 55.336 -1.013 RESID 62 (R): CB 32.082 32.082 31.851 0.231 RESID 62 (R): H 8.811 8.811 8.482 0.329 RESID 63 (E): N 124.876 124.876 124.629 0.247 RESID 63 (E): HA 4.990 4.990 4.777 0.213 RESID 63 (E): C 174.536 174.536 174.119 0.417 RESID 63 (E): CA 54.754 54.754 55.386 -0.632 RESID 63 (E): CB 36.983 36.983 32.120 4.863 RESID 63 (E): H 8.985 8.985 9.331 -0.346 RESID 64 (R): N 121.803 121.803 118.638 3.165 RESID 64 (R): HA 3.937 3.937 4.638 -0.701 RESID 64 (R): C 177.801 177.801 177.716 0.085 RESID 64 (R): CA 56.822 56.822 56.049 0.773 RESID 64 (R): CB 29.488 29.488 30.985 -1.497 RESID 64 (R): H 9.280 9.280 8.581 0.699 RESID 65 (L): N 124.627 124.627 126.298 -1.671 RESID 65 (L): HA 3.560 3.560 3.858 -0.298 RESID 65 (L): C 177.649 177.649 177.663 -0.014 RESID 65 (L): CA 58.950 58.950 58.972 -0.022 RESID 65 (L): CB 41.595 41.595 42.032 -0.437 RESID 65 (L): H 8.840 8.840 8.792 0.048 RESID 66 (E): N 115.380 115.380 116.580 -1.200 RESID 66 (E): HA 3.840 3.840 3.837 0.003 RESID 66 (E): C 178.534 178.534 178.806 -0.272 RESID 66 (E): CA 59.481 59.481 59.297 0.184 RESID 66 (E): CB 29.103 29.103 28.323 0.780 RESID 66 (E): H 9.411 9.411 8.571 0.840 RESID 67 (D): N 118.581 118.581 120.828 -2.247 RESID 67 (D): HA 4.460 4.460 4.481 -0.021 RESID 67 (D): CA 56.503 56.503 56.729 -0.226 RESID 67 (D): CB 40.592 40.592 41.297 -0.705 RESID 67 (D): H 6.829 6.829 7.540 -0.711 RESID 68 (V): N 119.976 119.976 120.811 -0.835 RESID 68 (V): HA 3.640 3.640 3.504 0.136 RESID 68 (V): C 177.618 177.618 178.009 -0.391 RESID 68 (V): CA 65.070 65.070 66.327 -1.257 RESID 68 (V): CB 32.082 32.082 31.434 0.648 RESID 68 (V): H 7.410 7.410 7.967 -0.557 RESID 69 (V): N 116.944 116.944 118.305 -1.361 RESID 69 (V): HA 3.520 3.520 3.764 -0.244 RESID 69 (V): C 178.412 178.412 176.685 1.727 RESID 69 (V): CA 65.337 65.337 64.904 0.433 RESID 69 (V): CB 32.036 32.036 31.839 0.197 RESID 69 (V): H 8.270 8.270 8.609 -0.339 RESID 70 (G): N 107.728 107.728 106.936 0.792 RESID 70 (G): C 175.604 175.604 175.200 0.404 RESID 70 (G): CA 47.409 47.409 46.102 1.307 RESID 70 (G): H 7.410 7.410 7.745 -0.335 RESID 71 (G): N 110.879 110.879 106.528 4.351 RESID 71 (G): C 174.597 174.597 175.351 -0.754 RESID 71 (G): CA 45.176 45.176 44.767 0.409 RESID 71 (G): H 8.850 8.850 8.598 0.252 RESID 72 (C): N 118.581 118.581 118.382 0.199 RESID 72 (C): HA 4.510 4.510 4.509 0.001 RESID 72 (C): C 174.262 174.262 175.314 -1.052 RESID 72 (C): CA 60.013 60.013 60.645 -0.632 RESID 72 (C): CB 29.295 29.295 28.742 0.553 RESID 72 (C): H 7.643 7.643 7.745 -0.102 RESID 73 (C): N 120.200 120.200 121.891 -1.691 RESID 73 (C): HA 4.534 4.534 4.737 -0.203 RESID 73 (C): C 173.377 173.377 173.361 0.016 RESID 73 (C): CA 59.588 59.588 60.223 -0.635 RESID 73 (C): CB 28.046 28.046 28.474 -0.428 RESID 73 (C): H 9.000 9.000 9.018 -0.018 RESID 74 (Y): N 119.073 119.073 118.339 0.734 RESID 74 (Y): HA 5.590 5.590 5.548 0.042 RESID 74 (Y): C 173.177 173.177 173.973 -0.796 RESID 74 (Y): CA 55.286 55.286 55.891 -0.605 RESID 74 (Y): CB 41.876 41.876 41.451 0.425 RESID 74 (Y): H 8.145 8.145 8.054 0.091 RESID 75 (R): N 115.555 115.555 118.370 -2.815 RESID 75 (R): HA 4.630 4.630 4.603 0.027 RESID 75 (R): C 174.323 174.323 174.037 0.286 RESID 75 (R): CA 53.850 53.850 54.782 -0.932 RESID 75 (R): CB 33.100 33.100 34.341 -1.241 RESID 75 (R): H 9.010 9.010 8.651 0.359 RESID 76 (V): N 123.081 123.081 124.308 -1.227 RESID 76 (V): HA 4.559 4.559 4.881 -0.322 RESID 76 (V): C 176.794 176.794 175.732 1.062 RESID 76 (V): CA 62.885 62.885 62.761 0.124 RESID 76 (V): CB 32.178 32.178 32.771 -0.593 RESID 76 (V): H 8.516 8.516 8.561 -0.045 RESID 77 (N): N 125.850 125.850 126.467 -0.617 RESID 77 (N): HA 4.870 4.870 5.135 -0.265 RESID 77 (N): C 173.420 173.420 173.937 -0.517 RESID 77 (N): CA 52.036 52.036 52.941 -0.905 RESID 77 (N): CB 38.520 38.520 39.992 -1.472 RESID 77 (N): H 8.830 8.830 8.947 -0.117 RESID 78 (N): N 124.122 124.122 123.895 0.227 RESID 78 (N): HA 5.340 5.340 4.552 0.788 RESID 78 (N): C 178.320 178.320 175.792 2.528 RESID 78 (N): CA 51.974 51.974 54.434 -2.460 RESID 78 (N): CB 37.070 37.070 39.929 -2.859 RESID 78 (N): H 8.674 8.674 8.680 -0.006 RESID 79 (S): N 117.790 117.790 112.555 5.235 RESID 79 (S): HA 4.130 4.130 4.172 -0.042 RESID 79 (S): CA 62.100 62.100 60.874 1.226 RESID 79 (S): CB 63.000 63.000 61.797 1.203 RESID 79 (S): H 8.120 8.120 7.870 0.250 RESID 80 (L): N 121.409 121.409 120.345 1.064 RESID 80 (L): HA 4.470 4.470 4.127 0.343 RESID 80 (L): C 177.679 177.679 177.341 0.338 RESID 80 (L): CA 55.759 55.759 55.910 -0.151 RESID 80 (L): CB 41.500 41.500 42.920 -1.420 RESID 80 (L): H 7.995 7.995 7.414 0.581 RESID 81 (D): N 121.703 121.703 118.717 2.986 RESID 81 (D): HA 5.126 5.126 4.418 0.708 RESID 81 (D): C 176.794 176.794 176.345 0.449 RESID 81 (D): CA 56.400 56.400 56.102 0.298 RESID 81 (D): CB 40.250 40.250 40.852 -0.602 RESID 81 (D): H 8.343 8.343 7.775 0.568 RESID 82 (H): HA 4.460 4.460 4.479 -0.019 RESID 82 (H): C 175.269 175.269 175.463 -0.194 RESID 82 (H): CA 57.900 57.900 57.039 0.861 RESID 82 (H): CB 29.766 29.766 29.243 0.523 RESID 83 (E): N 118.678 118.678 117.846 0.832 RESID 83 (E): HA 4.160 4.160 4.251 -0.091 RESID 83 (E): C 174.903 174.903 176.119 -1.216 RESID 83 (E): CA 56.800 56.800 57.273 -0.473 RESID 83 (E): CB 32.563 32.563 31.057 1.506 RESID 83 (E): H 7.480 7.480 7.672 -0.192 RESID 84 (Y): N 119.069 119.069 115.421 3.648 RESID 84 (Y): HA 4.730 4.730 4.673 0.057 RESID 84 (Y): C 173.346 173.346 173.425 -0.079 RESID 84 (Y): CA 55.095 55.095 57.265 -2.170 RESID 84 (Y): CB 41.449 41.449 39.031 2.418 RESID 84 (Y): H 8.207 8.207 7.584 0.623 RESID 85 (Q): N 119.850 119.850 118.704 1.146 RESID 85 (Q): HA 4.792 4.792 4.221 0.571 RESID 85 (Q): C 175.238 175.238 173.961 1.277 RESID 85 (Q): CA 53.100 53.100 55.926 -2.826 RESID 85 (Q): CB 29.488 29.488 27.384 2.104 RESID 85 (Q): H 8.388 8.388 8.603 -0.215 RESID 86 (P): HA 4.440 4.440 4.465 -0.025 RESID 86 (P): C 176.916 176.916 176.487 0.429 RESID 86 (P): CA 62.600 62.600 63.614 -1.014 RESID 86 (P): CB 31.648 31.648 32.184 -0.536 RESID 87 (R): N 120.985 120.985 118.950 2.035 RESID 87 (R): HA 4.410 4.410 4.148 0.262 RESID 87 (R): CA 55.600 55.600 55.873 -0.273 RESID 87 (R): CB 30.670 30.670 30.262 0.409 RESID 87 (R): H 8.271 8.271 8.094 0.177 RESID 88 (P): HA 4.470 4.470 4.695 -0.225 RESID 88 (P): CA 63.200 63.200 62.669 0.531 RESID 88 (P): CB 32.270 32.270 31.725 0.545 RESID 89 (V): N 125.533 125.533 125.445 0.088 RESID 89 (V): HA 3.490 3.490 3.597 -0.107 RESID 89 (V): C 176.733 176.733 177.351 -0.618 RESID 89 (V): CA 67.473 67.473 66.668 0.805 RESID 89 (V): CB 31.700 31.700 31.968 -0.268 RESID 89 (V): H 8.708 8.708 7.655 1.053 RESID 90 (E): N 117.208 117.208 117.974 -0.766 RESID 90 (E): HA 4.010 4.010 4.022 -0.012 RESID 90 (E): C 179.510 179.510 178.593 0.917 RESID 90 (E): CA 59.800 59.800 59.870 -0.070 RESID 90 (E): CB 28.719 28.719 28.515 0.204 RESID 90 (E): H 9.360 9.360 8.673 0.687 RESID 91 (V): N 119.850 119.850 120.254 -0.404 RESID 91 (V): HA 3.840 3.840 3.825 0.015 RESID 91 (V): C 178.381 178.381 178.006 0.375 RESID 91 (V): CA 64.906 64.906 65.778 -0.872 RESID 91 (V): CB 31.890 31.890 31.219 0.671 RESID 91 (V): H 7.137 7.137 7.460 -0.323 RESID 92 (I): N 122.443 122.443 121.888 0.555 RESID 92 (I): HA 3.300 3.300 3.785 -0.485 RESID 92 (I): C 177.766 177.766 178.564 -0.798 RESID 92 (I): CA 66.448 66.448 65.672 0.776 RESID 92 (I): CB 38.663 38.663 38.242 0.420 RESID 92 (I): H 8.010 8.010 8.155 -0.145 RESID 93 (I): N 115.255 115.255 120.998 -5.743 RESID 93 (I): HA 3.514 3.514 3.561 -0.047 RESID 93 (I): C 177.984 177.984 177.917 0.067 RESID 93 (I): CA 64.959 64.959 65.941 -0.982 RESID 93 (I): CB 36.933 36.933 37.593 -0.660 RESID 93 (I): H 8.310 8.310 8.470 -0.160 RESID 94 (S): N 115.268 115.268 116.622 -1.354 RESID 94 (S): HA 4.120 4.120 4.129 -0.009 RESID 94 (S): C 176.886 176.886 176.560 0.326 RESID 94 (S): CA 62.300 62.300 62.421 -0.121 RESID 94 (S): H 7.929 7.929 8.403 -0.474 RESID 95 (S): N 117.795 117.795 118.568 -0.773 RESID 95 (S): HA 4.218 4.218 4.129 0.089 RESID 95 (S): C 176.886 176.886 176.138 0.748 RESID 95 (S): CA 62.100 62.100 62.051 0.049 RESID 95 (S): CB 63.000 63.000 62.889 0.111 RESID 95 (S): H 8.160 8.160 8.011 0.149 RESID 96 (A): HA 3.900 3.900 3.930 -0.030 RESID 96 (A): C 179.510 179.510 179.245 0.265 RESID 96 (A): CA 55.120 55.120 54.952 0.168 RESID 96 (A): CB 19.686 19.686 18.381 1.305 RESID 96 (A): H 8.106 8.106 8.173 -0.067 RESID 97 (K): N 115.846 115.846 118.190 -2.344 RESID 97 (K): HA 3.800 3.800 3.956 -0.156 RESID 97 (K): C 179.711 179.711 179.793 -0.082 RESID 97 (K): CA 60.226 60.226 59.567 0.659 RESID 97 (K): CB 32.563 32.563 32.255 0.308 RESID 97 (K): H 8.240 8.240 8.081 0.159 RESID 98 (E): N 117.018 117.018 118.853 -1.835 RESID 98 (E): HA 4.140 4.140 4.099 0.041 RESID 98 (E): C 177.313 177.313 178.358 -1.045 RESID 98 (E): CA 58.099 58.099 58.653 -0.554 RESID 98 (E): CB 29.918 29.918 29.110 0.807 RESID 98 (E): H 7.500 7.500 8.065 -0.565 RESID 99 (M): N 114.669 114.669 116.769 -2.100 RESID 99 (M): HA 4.520 4.520 4.303 0.217 RESID 99 (M): C 175.909 175.909 176.331 -0.422 RESID 99 (M): CA 55.049 55.049 57.373 -2.324 RESID 99 (M): CB 33.716 33.716 33.642 0.074 RESID 99 (M): H 7.380 7.380 7.529 -0.149 RESID 100 (V): N 119.167 119.167 119.120 0.047 RESID 100 (V): HA 3.250 3.250 3.516 -0.266 RESID 100 (V): C 177.038 177.038 176.541 0.497 RESID 100 (V): CA 65.916 65.916 64.695 1.221 RESID 100 (V): CB 31.410 31.410 31.328 0.083 RESID 100 (V): H 7.060 7.060 7.544 -0.484 RESID 101 (G): N 116.705 116.705 115.077 1.628 RESID 101 (G): C 174.750 174.750 173.727 1.023 RESID 101 (G): CA 44.431 44.431 44.661 -0.230 RESID 101 (G): H 8.971 8.971 8.686 0.285 RESID 102 (Q): N 120.004 120.004 119.594 0.410 RESID 102 (Q): HA 4.208 4.208 4.379 -0.171 RESID 102 (Q): C 174.994 174.994 175.489 -0.495 RESID 102 (Q): CA 56.663 56.663 55.443 1.220 RESID 102 (Q): CB 29.000 29.000 29.874 -0.874 RESID 102 (Q): H 8.120 8.120 7.872 0.248 RESID 103 (K): N 120.534 120.534 123.386 -2.852 RESID 103 (K): HA 5.220 5.220 5.023 0.197 RESID 103 (K): C 176.733 176.733 176.187 0.546 RESID 103 (K): CA 54.642 54.642 55.407 -0.765 RESID 103 (K): CB 34.196 34.196 33.883 0.313 RESID 103 (K): H 8.343 8.343 8.457 -0.114 RESID 104 (M): N 119.872 119.872 119.777 0.095 RESID 104 (M): HA 4.710 4.710 4.913 -0.203 RESID 104 (M): C 174.231 174.231 174.139 0.092 RESID 104 (M): CA 54.276 54.276 55.117 -0.841 RESID 104 (M): CB 36.695 36.695 37.281 -0.586 RESID 104 (M): H 8.544 8.544 8.653 -0.109 RESID 105 (K): N 121.148 121.148 120.179 0.969 RESID 105 (K): HA 4.370 4.370 4.414 -0.044 RESID 105 (K): C 175.517 175.517 175.529 -0.012 RESID 105 (K): CA 57.000 57.000 55.710 1.290 RESID 105 (K): CB 32.851 32.851 34.324 -1.473 RESID 105 (K): H 8.330 8.330 8.461 -0.131 RESID 106 (Y): CA 59.647 59.647 58.889 0.758 RESID 106 (Y): CB 38.086 38.086 36.934 1.152 RESID 107 (S): N 114.669 114.669 114.141 0.528 RESID 107 (S): HA 4.507 4.507 4.648 -0.141 RESID 107 (S): C 178.002 178.002 173.585 4.417 RESID 107 (S): CA 55.552 55.552 57.612 -2.060 RESID 107 (S): CB 74.790 74.790 64.976 9.814 RESID 107 (S): H 8.290 8.290 7.854 0.436 RESID 108 (I): HA 4.221 4.221 4.213 0.008 RESID 108 (I): CA 60.800 60.800 60.909 -0.109 RESID 108 (I): CB 38.400 38.400 38.619 -0.219 RESID 109 (V): HA 4.130 4.130 3.723 0.407 RESID 109 (V): CA 62.670 62.670 66.493 -3.823 RESID 109 (V): CB 32.530 32.530 31.671 0.859 RESID 110 (S): HA 4.360 4.360 4.403 -0.043 RESID 110 (S): C 174.079 174.079 177.275 -3.196 RESID 110 (S): CA 58.670 58.670 61.548 -2.878 RESID 110 (S): CB 63.736 63.736 62.939 0.797 RESID 110 (S): H 8.130 8.130 8.387 -0.257 RESID 111 (R): N 121.671 121.671 121.465 0.206 RESID 111 (R): HA 4.250 4.250 4.309 -0.059 RESID 111 (R): C 175.391 175.391 178.148 -2.757 RESID 111 (R): CA 56.237 56.237 57.969 -1.732 RESID 111 (R): CB 30.687 30.687 29.855 0.833 RESID 111 (R): H 8.239 8.239 7.927 0.312 RESID 112 (N): N 121.899 121.899 119.507 2.392 RESID 112 (N): HA 4.790 4.790 4.610 0.180 RESID 112 (N): C 175.526 175.526 177.675 -2.149 RESID 112 (N): CA 55.705 55.705 56.699 -0.994 RESID 112 (N): CB 38.328 38.328 38.967 -0.639 RESID 112 (N): H 8.110 8.110 8.631 -0.521 RESID 113 (C): HA 4.488 4.488 4.544 -0.056 RESID 113 (C): C 176.337 176.337 176.887 -0.550 RESID 113 (C): CA 61.609 61.609 62.053 -0.444 RESID 113 (C): CB 27.200 27.200 27.357 -0.157 RESID 113 (C): H 7.120 7.120 8.655 -1.535 RESID 114 (E): N 124.923 124.923 122.881 2.042 RESID 114 (E): HA 3.448 3.448 4.028 -0.580 RESID 114 (E): C 177.862 177.862 178.616 -0.754 RESID 114 (E): CA 58.577 58.577 59.822 -1.245 RESID 114 (E): CB 30.110 30.110 29.718 0.392 RESID 114 (E): H 7.780 7.780 8.177 -0.397 RESID 115 (H): N 119.320 119.320 119.465 -0.145 RESID 115 (H): HA 4.370 4.370 4.351 0.019 RESID 115 (H): C 177.161 177.161 177.367 -0.206 RESID 115 (H): CA 58.600 58.600 58.610 -0.010 RESID 115 (H): CB 30.400 30.400 30.400 0.000 RESID 115 (H): H 8.047 8.047 8.777 -0.730 RESID 116 (F): N 117.150 117.150 121.473 -4.323 RESID 116 (F): HA 4.350 4.350 4.004 0.346 RESID 116 (F): CA 61.077 61.077 61.162 -0.085 RESID 116 (F): CB 39.700 39.700 38.865 0.835 RESID 116 (F): H 8.164 8.164 7.995 0.169 RESID 117 (V): N 108.248 108.248 115.262 -7.014 RESID 117 (V): HA 3.850 3.850 3.026 0.824 RESID 117 (V): C 177.984 177.984 177.360 0.624 RESID 117 (V): CA 64.427 64.427 65.508 -1.081 RESID 117 (V): CB 30.398 30.398 30.195 0.203 RESID 117 (V): H 7.142 7.142 8.346 -1.204 RESID 118 (T): N 117.385 117.385 117.516 -0.131 RESID 118 (T): HA 4.030 4.030 3.931 0.099 RESID 118 (T): C 178.253 178.253 176.706 1.547 RESID 118 (T): CA 66.714 66.714 67.446 -0.732 RESID 118 (T): CB 68.271 68.271 68.565 -0.294 RESID 118 (T): H 8.435 8.435 8.208 0.227 RESID 119 (Q): N 121.710 121.710 119.901 1.809 RESID 119 (Q): HA 3.890 3.890 4.060 -0.170 RESID 119 (Q): CA 58.849 58.849 58.327 0.522 RESID 119 (Q): CB 27.730 27.730 28.346 -0.616 RESID 119 (Q): H 8.063 8.063 7.767 0.296 RESID 120 (L): N 117.995 117.995 117.662 0.333 RESID 120 (L): HA 3.840 3.840 4.085 -0.245 RESID 120 (L): C 178.351 178.351 178.576 -0.225 RESID 120 (L): CA 57.360 57.360 57.059 0.300 RESID 120 (L): CB 42.076 42.076 42.190 -0.114 RESID 120 (L): H 6.858 6.858 7.299 -0.441 RESID 121 (R): N 117.193 117.193 116.017 1.176 RESID 121 (R): HA 3.920 3.920 4.081 -0.161 RESID 121 (R): C 175.330 175.330 177.598 -2.268 RESID 121 (R): CA 59.200 59.200 56.801 2.398 RESID 121 (R): CB 30.256 30.256 28.788 1.468 RESID 121 (R): H 7.650 7.650 8.085 -0.435 RESID 122 (Y): N 111.968 111.968 122.653 -10.685 RESID 122 (Y): HA 4.640 4.640 4.150 0.490 RESID 122 (Y): C 176.794 176.794 177.124 -0.330 RESID 122 (Y): CA 58.577 58.577 60.844 -2.267 RESID 122 (Y): CB 39.674 39.674 38.058 1.616 RESID 122 (Y): H 8.110 8.110 7.736 0.374 RESID 123 (G): N 109.613 109.613 105.673 3.940 RESID 123 (G): C 172.370 172.370 175.746 -3.376 RESID 123 (G): CA 45.016 45.016 46.805 -1.789 RESID 123 (G): H 7.970 7.970 8.090 -0.120 RESID 124 (K): N 118.288 118.288 117.159 1.129 RESID 124 (K): HA 4.340 4.340 4.545 -0.205 RESID 124 (K): C 174.514 174.514 175.846 -1.332 RESID 124 (K): CA 55.440 55.440 55.231 0.209 RESID 124 (K): CB 33.908 33.908 34.831 -0.923 RESID 124 (K): H 7.540 7.540 7.732 -0.192 N HA C CA CB H RESID 7 (E): -1.490 -0.227 0.119 0.363 -1.398 -0.285 RESID 8 (P): ----- 0.141 ----- 0.063 -0.926 ----- RESID 9 (K): 1.970 0.400 -0.662 0.292 -0.262 1.123 RESID 10 (P): ----- -0.778 ----- 1.200 -0.954 ----- RESID 11 (G): -0.882 ----- -2.002 -0.425 ----- 0.140 RESID 12 (D): 0.414 -0.198 0.998 3.132 -1.318 0.229 RESID 13 (L): -2.065 -0.003 -0.500 -0.466 -1.280 0.623 RESID 14 (I): -2.588 -0.302 -3.315 -2.190 -0.264 -0.203 RESID 15 (E): 1.791 -1.311 -1.599 -1.470 0.856 -0.567 RESID 16 (I): 1.168 -0.549 0.225 0.388 -1.044 -0.581 RESID 17 (F): -1.975 -0.386 -0.072 2.362 -0.576 -0.762 RESID 18 (R): 2.738 0.497 -0.491 -3.876 -0.653 -0.603 RESID 19 (L): 9.296 -0.247 0.100 2.179 -1.367 0.969 RESID 20 (G): 7.940 ----- 0.142 0.523 ----- 1.043 RESID 21 (Y): -2.616 0.026 -1.681 1.466 -2.050 0.262 RESID 22 (E): -8.726 0.688 0.304 0.217 2.856 0.344 RESID 23 (H): -1.846 0.836 -1.303 -0.293 0.159 0.435 RESID 24 (W): 2.423 0.244 -0.947 -1.202 1.501 -1.497 RESID 25 (A): -0.632 -0.848 -1.949 -0.492 -0.490 -0.152 RESID 26 (L): 1.481 -0.055 1.052 -0.379 -0.874 -0.200 RESID 27 (Y): -0.747 -0.060 0.041 0.553 -0.238 1.279 RESID 28 (I): -2.793 0.039 -0.399 -0.383 -0.362 -0.118 RESID 29 (G): ----- ----- ----- -0.890 ----- -0.633 RESID 30 (D): ----- -0.049 -51.844 0.738 0.195 ----- RESID 31 (G): 11.763 ----- 1.180 0.248 ----- 0.266 RESID 32 (Y): -0.859 -0.006 -0.293 0.705 2.258 0.538 RESID 33 (V): -6.534 0.183 0.311 -2.207 -0.730 -0.074 RESID 34 (I): -3.438 0.477 -0.524 0.001 1.015 0.126 RESID 35 (H): 2.623 -0.283 -2.282 -0.416 2.213 0.012 RESID 36 (L): 0.068 -0.513 -1.879 0.587 -2.197 1.087 RESID 37 (A): -0.575 -0.472 -0.406 -0.026 0.655 -0.933 RESID 39 (P): ----- -0.052 ----- -1.784 0.143 ----- RESID 41 (E): ----- -0.060 ----- 0.014 0.195 ----- RESID 42 (Y): ----- 0.490 ----- ----- ----- ----- RESID 43 (P): ----- -0.071 ----- 0.560 -0.528 ----- RESID 44 (G): 0.305 ----- -0.816 -0.165 ----- 0.095 RESID 45 (A): -5.661 -0.040 -3.277 1.793 1.478 -0.318 RESID 46 (G): 0.042 ----- -0.539 0.636 ----- 0.565 RESID 47 (S): ----- ----- 2.871 -0.799 12.441 ----- RESID 48 (S): 2.219 -0.137 3.545 -6.440 5.061 -0.078 RESID 49 (S): ----- -0.180 1.019 -0.206 -0.829 ----- RESID 50 (V): 7.128 -0.298 1.491 1.409 -2.301 -0.139 RESID 51 (F): ----- -0.163 ----- -1.293 0.517 ----- RESID 52 (S): 0.242 0.060 -0.297 -0.955 0.284 0.802 RESID 53 (V): 1.260 -0.074 2.081 0.826 -1.638 0.695 RESID 54 (L): -3.143 -0.171 1.574 0.294 0.163 -0.248 RESID 55 (S): 2.742 -0.694 ----- 1.003 -2.236 0.466 RESID 56 (N): ----- -0.110 0.865 -0.053 -1.809 ----- RESID 57 (S): 0.766 0.153 0.085 0.521 -0.645 0.286 RESID 58 (A): 2.681 -0.253 -1.456 -0.292 2.108 0.009 RESID 59 (E): -0.037 -0.139 0.899 -1.037 -0.066 -0.438 RESID 60 (V): -2.048 0.184 1.654 -0.313 -1.264 -0.546 RESID 61 (K): 2.677 0.279 0.259 1.085 0.969 0.226 RESID 62 (R): 2.334 0.313 1.274 -1.013 0.231 0.329 RESID 63 (E): 0.247 0.213 0.417 -0.632 4.863 -0.346 RESID 64 (R): 3.165 -0.701 0.085 0.773 -1.497 0.699 RESID 65 (L): -1.671 -0.298 -0.014 -0.022 -0.437 0.048 RESID 66 (E): -1.200 0.003 -0.272 0.184 0.780 0.840 RESID 67 (D): -2.247 -0.021 ----- -0.226 -0.705 -0.711 RESID 68 (V): -0.835 0.136 -0.391 -1.257 0.648 -0.557 RESID 69 (V): -1.361 -0.244 1.727 0.433 0.197 -0.339 RESID 70 (G): 0.792 ----- 0.404 1.307 ----- -0.335 RESID 71 (G): 4.351 ----- -0.754 0.409 ----- 0.252 RESID 72 (C): 0.199 0.001 -1.052 -0.632 0.553 -0.102 RESID 73 (C): -1.691 -0.203 0.016 -0.635 -0.428 -0.018 RESID 74 (Y): 0.734 0.042 -0.796 -0.605 0.425 0.091 RESID 75 (R): -2.815 0.027 0.286 -0.932 -1.241 0.359 RESID 76 (V): -1.227 -0.322 1.062 0.124 -0.593 -0.045 RESID 77 (N): -0.617 -0.265 -0.517 -0.905 -1.472 -0.117 RESID 78 (N): 0.227 0.788 2.528 -2.460 -2.859 -0.006 RESID 79 (S): 5.235 -0.042 ----- 1.226 1.203 0.250 RESID 80 (L): 1.064 0.343 0.338 -0.151 -1.420 0.581 RESID 81 (D): 2.986 0.708 0.449 0.298 -0.602 0.568 RESID 82 (H): ----- -0.019 -0.194 0.861 0.523 ----- RESID 83 (E): 0.832 -0.091 -1.216 -0.473 1.506 -0.192 RESID 84 (Y): 3.648 0.057 -0.079 -2.170 2.418 0.623 RESID 85 (Q): 1.146 0.571 1.277 -2.826 2.104 -0.215 RESID 86 (P): ----- -0.025 0.429 -1.014 -0.536 ----- RESID 87 (R): 2.035 0.262 ----- -0.273 0.409 0.177 RESID 88 (P): ----- -0.225 ----- 0.531 0.545 ----- RESID 89 (V): 0.088 -0.107 -0.618 0.805 -0.268 1.053 RESID 90 (E): -0.766 -0.012 0.917 -0.070 0.204 0.687 RESID 91 (V): -0.404 0.015 0.375 -0.872 0.671 -0.323 RESID 92 (I): 0.555 -0.485 -0.798 0.776 0.420 -0.145 RESID 93 (I): -5.743 -0.047 0.067 -0.982 -0.660 -0.160 RESID 94 (S): -1.354 -0.009 0.326 -0.121 ----- -0.474 RESID 95 (S): -0.773 0.089 0.748 0.049 0.111 0.149 RESID 96 (A): ----- -0.030 0.265 0.168 1.305 -0.067 RESID 97 (K): -2.344 -0.156 -0.082 0.659 0.308 0.159 RESID 98 (E): -1.835 0.041 -1.045 -0.554 0.807 -0.565 RESID 99 (M): -2.100 0.217 -0.422 -2.324 0.074 -0.149 RESID 100 (V): 0.047 -0.266 0.497 1.221 0.083 -0.484 RESID 101 (G): 1.628 ----- 1.023 -0.230 ----- 0.285 RESID 102 (Q): 0.410 -0.171 -0.495 1.220 -0.874 0.248 RESID 103 (K): -2.852 0.197 0.546 -0.765 0.313 -0.114 RESID 104 (M): 0.095 -0.203 0.092 -0.841 -0.586 -0.109 RESID 105 (K): 0.969 -0.044 -0.012 1.290 -1.473 -0.131 RESID 106 (Y): ----- ----- ----- 0.758 1.152 ----- RESID 107 (S): 0.528 -0.141 4.417 -2.060 9.814 0.436 RESID 108 (I): ----- 0.008 ----- -0.109 -0.219 ----- RESID 109 (V): ----- 0.407 ----- -3.823 0.859 ----- RESID 110 (S): ----- -0.043 -3.196 -2.878 0.797 -0.257 RESID 111 (R): 0.206 -0.059 -2.757 -1.732 0.833 0.312 RESID 112 (N): 2.392 0.180 -2.149 -0.994 -0.639 -0.521 RESID 113 (C): ----- -0.056 -0.550 -0.444 -0.157 -1.535 RESID 114 (E): 2.042 -0.580 -0.754 -1.245 0.392 -0.397 RESID 115 (H): -0.145 0.019 -0.206 -0.010 0.000 -0.730 RESID 116 (F): -4.323 0.346 ----- -0.085 0.835 0.169 RESID 117 (V): -7.014 0.824 0.624 -1.081 0.203 -1.204 RESID 118 (T): -0.131 0.099 1.547 -0.732 -0.294 0.227 RESID 119 (Q): 1.809 -0.170 ----- 0.522 -0.616 0.296 RESID 120 (L): 0.333 -0.245 -0.225 0.300 -0.114 -0.441 RESID 121 (R): 1.176 -0.161 -2.268 2.398 1.468 -0.435 RESID 122 (Y): -10.685 0.490 -0.330 -2.267 1.616 0.374 RESID 123 (G): 3.940 ----- -3.376 -1.789 ----- -0.120 RESID 124 (K): 1.129 -0.205 -1.332 0.209 -0.923 -0.192 DATA CS_STAT_INFO N RMS: 3.254 ppm Count: 95 Average Difference: -0.077 +/- 3.271 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 122 Average Difference: -0.021 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 5.409 ppm Count: 98 Average Difference: 0.631 +/- 5.399 ppm DATA CS_STAT_INFO CA RMS: 1.349 ppm Count: 116 Average Difference: 0.267 +/- 1.328 ppm DATA CS_STAT_INFO CB RMS: 2.019 ppm Count: 105 Average Difference: -0.237 +/- 2.014 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 99 Average Difference: -0.009 +/- 0.531 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 6 (Q): HA 4.299 4.299 4.294 0.005 RESID 6 (Q): CA 55.174 55.174 55.034 0.140 RESID 6 (Q): CB 29.776 29.776 30.428 -0.652 RESID 7 (E): N 124.232 124.232 125.939 -1.707 RESID 7 (E): HA 4.497 4.497 4.644 -0.147 RESID 7 (E): C 174.079 174.079 174.152 -0.073 RESID 7 (E): CA 53.950 53.950 53.017 0.933 RESID 7 (E): CB 29.912 29.912 31.862 -1.950 RESID 7 (E): H 8.346 8.346 8.262 0.084 RESID 8 (P): HA 4.360 4.360 4.526 -0.166 RESID 8 (P): CA 62.398 62.398 62.874 -0.476 RESID 8 (P): CB 31.400 31.400 32.261 -0.861 RESID 9 (K): N 122.291 122.291 122.346 -0.055 RESID 9 (K): HA 4.886 4.886 3.795 1.091 RESID 9 (K): C 174.180 174.180 173.144 1.036 RESID 9 (K): CA 53.070 53.070 52.853 0.216 RESID 9 (K): CB 32.224 32.224 32.771 -0.547 RESID 9 (K): H 9.360 9.360 7.801 1.559 RESID 10 (P): HA 3.910 3.910 4.591 -0.681 RESID 10 (P): CA 64.534 64.534 63.700 0.834 RESID 10 (P): CB 31.263 31.263 31.581 -0.317 RESID 11 (G): N 112.911 112.911 114.452 -1.541 RESID 11 (G): C 172.156 172.156 174.413 -2.257 RESID 11 (G): CA 44.963 44.963 44.955 0.008 RESID 11 (G): H 9.370 9.370 8.997 0.373 RESID 12 (D): N 120.534 120.534 122.331 -1.797 RESID 12 (D): HA 4.870 4.870 5.075 -0.205 RESID 12 (D): C 175.879 175.879 175.496 0.383 RESID 12 (D): CA 55.120 55.120 54.322 0.798 RESID 12 (D): CB 42.845 42.845 42.422 0.423 RESID 12 (D): H 8.280 8.280 7.655 0.625 RESID 13 (L): N 119.585 119.585 118.154 1.431 RESID 13 (L): HA 4.968 4.968 5.572 -0.604 RESID 13 (L): C 176.156 176.156 175.782 0.374 RESID 13 (L): CA 53.900 53.900 53.793 0.107 RESID 13 (L): CB 41.246 41.246 44.258 -3.012 RESID 13 (L): H 9.084 9.084 9.021 0.063 RESID 14 (I): N 121.397 121.397 120.953 0.444 RESID 14 (I): HA 4.610 4.610 5.032 -0.422 RESID 14 (I): C 172.370 172.370 174.970 -2.600 RESID 14 (I): CA 57.992 57.992 60.414 -2.422 RESID 14 (I): CB 39.097 39.097 41.259 -2.162 RESID 14 (I): H 9.220 9.220 9.341 -0.121 RESID 15 (E): N 129.258 129.258 128.453 0.805 RESID 15 (E): HA 3.246 3.246 4.577 -1.331 RESID 15 (E): C 173.896 173.896 175.060 -1.164 RESID 15 (E): CA 54.323 54.323 55.567 -1.244 RESID 15 (E): CB 31.698 31.698 30.915 0.783 RESID 15 (E): H 8.630 8.630 9.100 -0.470 RESID 16 (I): N 125.034 125.034 126.134 -1.100 RESID 16 (I): HA 4.120 4.120 4.489 -0.369 RESID 16 (I): C 175.452 175.452 174.917 0.535 RESID 16 (I): CA 60.500 60.500 59.951 0.549 RESID 16 (I): CB 40.200 40.200 41.664 -1.464 RESID 16 (I): H 8.568 8.568 9.145 -0.577 RESID 17 (F): N 126.755 126.755 128.423 -1.668 RESID 17 (F): HA 4.510 4.510 4.591 -0.081 RESID 17 (F): C 175.487 175.487 174.930 0.557 RESID 17 (F): CA 58.939 58.939 56.836 2.103 RESID 17 (F): CB 37.610 37.610 38.340 -0.730 RESID 17 (F): H 8.505 8.505 8.939 -0.434 RESID 18 (R): N 124.386 124.386 123.162 1.224 RESID 18 (R): HA 4.630 4.630 4.150 0.480 RESID 18 (R): C 175.244 175.244 176.543 -1.299 RESID 18 (R): CA 54.482 54.482 58.638 -4.156 RESID 18 (R): CB 30.206 30.206 30.616 -0.410 RESID 18 (R): H 7.699 7.699 8.031 -0.332 RESID 19 (L): N 121.271 121.271 113.418 7.853 RESID 19 (L): HA 4.440 4.440 4.616 -0.176 RESID 19 (L): C 176.337 176.337 176.245 0.092 RESID 19 (L): CA 56.400 56.400 53.996 2.404 RESID 19 (L): CB 40.296 40.296 41.407 -1.111 RESID 19 (L): H 8.158 8.158 7.185 0.973 RESID 20 (G): N 115.594 115.594 106.153 9.441 RESID 20 (G): C 173.438 173.438 172.979 0.459 RESID 20 (G): CA 45.870 45.870 44.698 1.172 RESID 20 (G): H 8.679 8.679 7.733 0.946 RESID 21 (Y): N 115.815 115.815 118.173 -2.358 RESID 21 (Y): HA 4.760 4.760 4.661 0.099 RESID 21 (Y): C 171.973 171.973 173.284 -1.311 RESID 21 (Y): CA 56.800 56.800 56.334 0.466 RESID 21 (Y): CB 38.520 38.520 39.681 -1.161 RESID 21 (Y): H 7.430 7.430 7.151 0.279 RESID 22 (E): N 116.614 116.614 127.868 -11.254 RESID 22 (E): HA 5.170 5.170 4.511 0.659 RESID 22 (E): C 175.269 175.269 175.272 -0.003 RESID 22 (E): CA 56.190 56.190 56.632 -0.442 RESID 22 (E): CB 32.082 32.082 29.742 2.340 RESID 22 (E): H 8.240 8.240 8.414 -0.174 RESID 23 (H): N 122.075 122.075 122.544 -0.469 RESID 23 (H): HA 5.580 5.580 4.524 1.056 RESID 23 (H): C 172.584 172.584 174.112 -1.528 RESID 23 (H): CA 54.300 54.300 54.499 -0.199 RESID 23 (H): CB 34.388 34.388 34.135 0.253 RESID 23 (H): H 8.945 8.945 8.747 0.198 RESID 24 (W): N 124.449 124.449 122.483 1.966 RESID 24 (W): HA 5.690 5.690 5.316 0.374 RESID 24 (W): C 174.597 174.597 175.404 -0.807 RESID 24 (W): CA 55.705 55.705 56.410 -0.705 RESID 24 (W): CB 33.377 33.377 31.132 2.245 RESID 24 (W): H 6.819 6.819 7.843 -1.024 RESID 25 (A): N 121.132 121.132 122.811 -1.679 RESID 25 (A): HA 4.876 4.876 5.639 -0.763 RESID 25 (A): C 173.041 173.041 175.276 -2.235 RESID 25 (A): CA 50.281 50.281 50.666 -0.385 RESID 25 (A): CB 22.953 22.953 23.168 -0.215 RESID 25 (A): H 9.340 9.340 9.458 -0.118 RESID 26 (L): N 122.445 122.445 124.997 -2.552 RESID 26 (L): HA 5.260 5.260 5.163 0.097 RESID 26 (L): C 175.848 175.848 175.515 0.333 RESID 26 (L): CA 53.365 53.365 52.713 0.652 RESID 26 (L): CB 45.343 45.343 44.373 0.970 RESID 26 (L): H 8.850 8.850 9.127 -0.277 RESID 27 (Y): N 127.978 127.978 129.428 -1.450 RESID 27 (Y): HA 4.770 4.770 4.730 0.040 RESID 27 (Y): C 175.848 175.848 175.671 0.177 RESID 27 (Y): CA 59.641 59.641 58.676 0.965 RESID 27 (Y): CB 38.670 38.670 38.107 0.563 RESID 27 (Y): H 9.747 9.747 8.758 0.989 RESID 28 (I): N 119.679 119.679 123.102 -3.423 RESID 28 (I): HA 4.557 4.557 4.542 0.015 RESID 28 (I): C 174.750 174.750 175.234 -0.484 RESID 28 (I): CA 60.519 60.519 61.116 -0.597 RESID 28 (I): CB 38.900 38.900 39.167 -0.267 RESID 28 (I): H 8.207 8.207 8.239 -0.032 RESID 29 (G): CA 44.000 44.000 45.016 -1.016 RESID 29 (G): H 6.600 6.600 7.447 -0.847 RESID 30 (D): HA 4.433 4.433 4.508 -0.075 RESID 30 (D): C 124.898 124.898 177.434 -52.536 RESID 30 (D): CA 55.640 55.640 55.315 0.325 RESID 30 (D): CB 40.253 40.253 40.341 -0.088 RESID 31 (G): N 124.953 124.953 111.908 13.045 RESID 31 (G): C 174.597 174.597 173.602 0.995 RESID 31 (G): CA 45.538 45.538 45.106 0.432 RESID 31 (G): H 8.123 8.123 7.955 0.168 RESID 32 (Y): N 120.143 120.143 121.243 -1.100 RESID 32 (Y): HA 4.930 4.930 4.948 -0.018 RESID 32 (Y): C 174.689 174.689 174.834 -0.145 RESID 32 (Y): CA 58.737 58.737 58.261 0.476 RESID 32 (Y): CB 42.026 42.026 40.173 1.853 RESID 32 (Y): H 7.840 7.840 7.546 0.294 RESID 33 (V): N 110.190 110.190 116.981 -6.791 RESID 33 (V): HA 5.460 5.460 5.181 0.279 RESID 33 (V): C 174.689 174.689 174.466 0.223 RESID 33 (V): CA 57.301 57.301 59.638 -2.337 RESID 33 (V): CB 35.157 35.157 35.948 -0.791 RESID 33 (V): H 9.250 9.250 9.373 -0.123 RESID 34 (I): N 119.366 119.366 122.515 -3.149 RESID 34 (I): HA 5.576 5.576 5.238 0.338 RESID 34 (I): C 174.666 174.666 175.429 -0.763 RESID 34 (I): CA 60.173 60.173 58.955 1.218 RESID 34 (I): CB 41.065 41.065 38.249 2.816 RESID 34 (I): H 9.086 9.086 8.914 0.172 RESID 35 (H): N 123.066 123.066 123.968 -0.902 RESID 35 (H): HA 5.150 5.150 5.500 -0.350 RESID 35 (H): C 170.661 170.661 172.985 -2.324 RESID 35 (H): CA 54.110 54.110 53.700 0.410 RESID 35 (H): CB 34.940 34.940 33.445 1.495 RESID 35 (H): H 9.120 9.120 9.287 -0.167 RESID 36 (L): N 123.412 123.412 122.164 1.248 RESID 36 (L): HA 4.130 4.130 4.329 -0.199 RESID 36 (L): C 172.919 172.919 175.320 -2.401 RESID 36 (L): CA 53.844 53.844 53.856 -0.012 RESID 36 (L): CB 41.876 41.876 43.960 -2.084 RESID 36 (L): H 8.970 8.970 7.732 1.238 RESID 37 (A): N 129.220 129.220 129.440 -0.220 RESID 37 (A): HA 4.380 4.380 4.983 -0.603 RESID 37 (A): C 174.536 174.536 174.726 -0.190 RESID 37 (A): CA 49.536 49.536 49.027 0.509 RESID 37 (A): CB 19.500 19.500 19.083 0.417 RESID 37 (A): H 8.106 8.106 9.011 -0.905 RESID 39 (P): HA 4.390 4.390 4.511 -0.121 RESID 39 (P): CA 63.000 63.000 62.923 0.077 RESID 39 (P): CB 32.000 32.000 32.238 -0.238 RESID 41 (E): HA 4.270 4.270 4.244 0.026 RESID 41 (E): CA 56.245 56.245 55.629 0.616 RESID 41 (E): CB 30.514 30.514 27.829 2.685 RESID 42 (Y): HA 4.799 4.799 4.229 0.571 RESID 43 (P): HA 4.420 4.420 4.325 0.095 RESID 43 (P): CA 63.480 63.480 62.187 1.293 RESID 43 (P): CB 31.800 31.800 32.275 -0.475 RESID 44 (G): N 109.025 109.025 107.880 1.145 RESID 44 (G): C 173.926 173.926 173.759 0.167 RESID 44 (G): CA 45.069 45.069 44.355 0.714 RESID 44 (G): H 8.020 8.020 8.599 -0.579 RESID 45 (A): N 123.500 123.500 123.646 -0.146 RESID 45 (A): HA 4.327 4.327 4.849 -0.522 RESID 45 (A): C 173.962 173.962 177.807 -3.845 RESID 45 (A): CA 52.800 52.800 51.934 0.866 RESID 45 (A): CB 19.470 19.470 20.012 -0.542 RESID 45 (A): H 8.100 8.100 7.635 0.465 RESID 46 (G): N 108.126 108.126 109.958 -1.832 RESID 46 (G): C 174.292 174.292 174.510 -0.218 RESID 46 (G): CA 45.293 45.293 45.154 0.139 RESID 46 (G): H 8.420 8.420 7.962 0.458 RESID 47 (S): C 178.417 178.417 175.077 3.340 RESID 47 (S): CA 59.694 59.694 58.785 0.909 RESID 47 (S): CB 75.808 75.808 63.358 12.450 RESID 48 (S): N 117.944 117.944 117.763 0.181 RESID 48 (S): HA 4.267 4.267 4.544 -0.277 RESID 48 (S): C 178.417 178.417 175.339 3.078 RESID 48 (S): CA 53.259 53.259 57.605 -4.346 RESID 48 (S): CB 68.612 68.612 64.316 4.296 RESID 48 (S): H 8.074 8.074 7.799 0.275 RESID 49 (S): HA 4.456 4.456 4.472 -0.016 RESID 49 (S): C 174.628 174.628 173.289 1.339 RESID 49 (S): CA 58.530 58.530 58.617 -0.087 RESID 49 (S): CB 63.582 63.582 62.017 1.565 RESID 50 (V): N 120.507 120.507 119.573 0.934 RESID 50 (V): HA 4.059 4.059 4.239 -0.180 RESID 50 (V): C 175.818 175.818 173.823 1.995 RESID 50 (V): CA 62.700 62.700 61.654 1.046 RESID 50 (V): CB 32.416 32.416 33.816 -1.400 RESID 50 (V): H 7.924 7.924 7.910 0.014 RESID 51 (F): HA 4.630 4.630 5.001 -0.371 RESID 51 (F): CA 57.939 57.939 57.053 0.886 RESID 51 (F): CB 39.470 39.470 39.393 0.077 RESID 52 (S): N 116.798 116.798 116.553 0.245 RESID 52 (S): HA 4.436 4.436 4.468 -0.032 RESID 52 (S): C 174.445 174.445 172.869 1.576 RESID 52 (S): CA 58.311 58.311 57.991 0.320 RESID 52 (S): CB 63.889 63.889 63.697 0.192 RESID 52 (S): H 8.029 8.029 7.545 0.484 RESID 53 (V): N 120.917 120.917 119.940 0.977 RESID 53 (V): HA 4.093 4.093 4.244 -0.151 RESID 53 (V): C 176.184 176.184 174.326 1.858 RESID 53 (V): CA 62.725 62.725 62.525 0.200 RESID 53 (V): CB 32.416 32.416 34.529 -2.113 RESID 53 (V): H 8.013 8.013 7.934 0.079 RESID 54 (L): N 123.756 123.756 128.536 -4.780 RESID 54 (L): HA 4.380 4.380 4.517 -0.137 RESID 54 (L): C 177.313 177.313 175.696 1.617 RESID 54 (L): CA 55.287 55.287 55.833 -0.546 RESID 54 (L): CB 42.172 42.172 43.198 -1.026 RESID 54 (L): H 8.118 8.118 8.787 -0.669 RESID 55 (S): N 115.595 115.595 113.486 2.109 RESID 55 (S): HA 4.467 4.467 4.582 -0.115 RESID 55 (S): CA 58.365 58.365 57.228 1.137 RESID 55 (S): CB 63.793 63.793 64.473 -0.680 RESID 55 (S): H 8.113 8.113 7.526 0.587 RESID 56 (N): HA 4.900 4.900 4.893 0.007 RESID 56 (N): C 174.781 174.781 174.282 0.499 RESID 56 (N): CA 52.900 52.900 53.722 -0.822 RESID 56 (N): CB 39.200 39.200 39.129 0.071 RESID 57 (S): N 115.099 115.099 113.339 1.760 RESID 57 (S): HA 4.710 4.710 4.078 0.632 RESID 57 (S): C 172.919 172.919 173.052 -0.133 RESID 57 (S): CA 58.311 58.311 58.752 -0.440 RESID 57 (S): CB 64.754 64.754 63.596 1.158 RESID 57 (S): H 8.090 8.090 8.457 -0.367 RESID 58 (A): N 125.210 125.210 122.961 2.249 RESID 58 (A): HA 4.513 4.513 4.886 -0.373 RESID 58 (A): C 174.658 174.658 176.038 -1.380 RESID 58 (A): CA 51.079 51.079 50.879 0.200 RESID 58 (A): CB 22.377 22.377 21.611 0.766 RESID 58 (A): H 8.550 8.550 8.525 0.025 RESID 59 (E): N 120.283 120.283 119.139 1.144 RESID 59 (E): HA 5.033 5.033 5.234 -0.201 RESID 59 (E): C 176.123 176.123 175.126 0.997 RESID 59 (E): CA 53.884 53.884 54.855 -0.971 RESID 59 (E): CB 34.292 34.292 34.392 -0.101 RESID 59 (E): H 8.145 8.145 8.770 -0.625 RESID 60 (V): N 125.217 125.217 126.279 -1.062 RESID 60 (V): HA 4.330 4.330 4.298 0.032 RESID 60 (V): C 176.733 176.733 175.181 1.552 RESID 60 (V): CA 62.678 62.678 62.081 0.597 RESID 60 (V): CB 30.670 30.670 31.647 -0.977 RESID 60 (V): H 8.509 8.509 9.009 -0.500 RESID 61 (K): N 129.209 129.209 127.406 1.803 RESID 61 (K): HA 4.900 4.900 4.765 0.135 RESID 61 (K): C 174.109 174.109 174.828 -0.719 RESID 61 (K): CA 55.392 55.392 53.350 2.042 RESID 61 (K): CB 37.944 37.944 36.215 1.729 RESID 61 (K): H 9.070 9.070 8.911 0.159 RESID 62 (R): N 123.674 123.674 123.706 -0.032 RESID 62 (R): HA 5.690 5.690 4.995 0.695 RESID 62 (R): C 175.757 175.757 175.912 -0.155 RESID 62 (R): CA 54.323 54.323 55.865 -1.542 RESID 62 (R): CB 32.082 32.082 31.877 0.205 RESID 62 (R): H 8.811 8.811 8.626 0.185 RESID 63 (E): N 124.876 124.876 126.123 -1.247 RESID 63 (E): HA 4.990 4.990 4.688 0.302 RESID 63 (E): C 174.536 174.536 174.180 0.356 RESID 63 (E): CA 54.754 54.754 55.057 -0.303 RESID 63 (E): CB 36.983 36.983 33.541 3.442 RESID 63 (E): H 8.985 8.985 9.235 -0.250 RESID 64 (R): N 121.803 121.803 121.411 0.392 RESID 64 (R): HA 3.937 3.937 4.566 -0.629 RESID 64 (R): C 177.801 177.801 177.415 0.386 RESID 64 (R): CA 56.822 56.822 55.789 1.033 RESID 64 (R): CB 29.488 29.488 30.615 -1.127 RESID 64 (R): H 9.280 9.280 8.675 0.605 RESID 65 (L): N 124.627 124.627 126.357 -1.730 RESID 65 (L): HA 3.560 3.560 3.768 -0.208 RESID 65 (L): C 177.649 177.649 177.521 0.128 RESID 65 (L): CA 58.950 58.950 58.648 0.302 RESID 65 (L): CB 41.595 41.595 41.908 -0.313 RESID 65 (L): H 8.840 8.840 8.715 0.125 RESID 66 (E): N 115.380 115.380 116.429 -1.049 RESID 66 (E): HA 3.840 3.840 3.781 0.059 RESID 66 (E): C 178.534 178.534 178.566 -0.032 RESID 66 (E): CA 59.481 59.481 59.324 0.157 RESID 66 (E): CB 29.103 29.103 28.564 0.540 RESID 66 (E): H 9.411 9.411 8.516 0.895 RESID 67 (D): N 118.581 118.581 120.999 -2.418 RESID 67 (D): HA 4.460 4.460 4.446 0.014 RESID 67 (D): CA 56.503 56.503 56.772 -0.269 RESID 67 (D): CB 40.592 40.592 41.365 -0.773 RESID 67 (D): H 6.829 6.829 7.635 -0.806 RESID 68 (V): N 119.976 119.976 121.051 -1.075 RESID 68 (V): HA 3.640 3.640 3.510 0.130 RESID 68 (V): C 177.618 177.618 178.242 -0.624 RESID 68 (V): CA 65.070 65.070 66.028 -0.957 RESID 68 (V): CB 32.082 32.082 31.165 0.917 RESID 68 (V): H 7.410 7.410 8.077 -0.667 RESID 69 (V): N 116.944 116.944 117.226 -0.282 RESID 69 (V): HA 3.520 3.520 3.785 -0.265 RESID 69 (V): C 178.412 178.412 177.229 1.183 RESID 69 (V): CA 65.337 65.337 64.785 0.552 RESID 69 (V): CB 32.036 32.036 31.994 0.042 RESID 69 (V): H 8.270 8.270 8.489 -0.219 RESID 70 (G): N 107.728 107.728 107.278 0.450 RESID 70 (G): C 175.604 175.604 175.284 0.320 RESID 70 (G): CA 47.409 47.409 46.117 1.292 RESID 70 (G): H 7.410 7.410 7.946 -0.536 RESID 71 (G): N 110.879 110.879 107.186 3.693 RESID 71 (G): C 174.597 174.597 175.447 -0.850 RESID 71 (G): CA 45.176 45.176 44.818 0.358 RESID 71 (G): H 8.850 8.850 8.532 0.318 RESID 72 (C): N 118.581 118.581 118.181 0.400 RESID 72 (C): HA 4.510 4.510 4.536 -0.026 RESID 72 (C): C 174.262 174.262 175.053 -0.791 RESID 72 (C): CA 60.013 60.013 58.716 1.297 RESID 72 (C): CB 29.295 29.295 29.207 0.087 RESID 72 (C): H 7.643 7.643 7.837 -0.194 RESID 73 (C): N 120.200 120.200 120.911 -0.711 RESID 73 (C): HA 4.534 4.534 4.527 0.007 RESID 73 (C): C 173.377 173.377 173.542 -0.165 RESID 73 (C): CA 59.588 59.588 59.842 -0.254 RESID 73 (C): CB 28.046 28.046 28.242 -0.196 RESID 73 (C): H 9.000 9.000 8.663 0.337 RESID 74 (Y): N 119.073 119.073 118.106 0.967 RESID 74 (Y): HA 5.590 5.590 5.518 0.072 RESID 74 (Y): C 173.177 173.177 173.893 -0.716 RESID 74 (Y): CA 55.286 55.286 56.023 -0.737 RESID 74 (Y): CB 41.876 41.876 41.241 0.635 RESID 74 (Y): H 8.145 8.145 8.079 0.066 RESID 75 (R): N 115.555 115.555 119.018 -3.463 RESID 75 (R): HA 4.630 4.630 4.848 -0.218 RESID 75 (R): C 174.323 174.323 174.407 -0.084 RESID 75 (R): CA 53.850 53.850 54.680 -0.830 RESID 75 (R): CB 33.100 33.100 34.883 -1.784 RESID 75 (R): H 9.010 9.010 9.243 -0.233 RESID 76 (V): N 123.081 123.081 119.628 3.453 RESID 76 (V): HA 4.559 4.559 4.814 -0.255 RESID 76 (V): C 176.794 176.794 174.298 2.496 RESID 76 (V): CA 62.885 62.885 61.438 1.447 RESID 76 (V): CB 32.178 32.178 34.272 -2.094 RESID 76 (V): H 8.516 8.516 9.017 -0.501 RESID 77 (N): N 125.850 125.850 125.097 0.753 RESID 77 (N): HA 4.870 4.870 4.965 -0.095 RESID 77 (N): C 173.420 173.420 173.573 -0.153 RESID 77 (N): CA 52.036 52.036 53.392 -1.355 RESID 77 (N): CB 38.520 38.520 41.456 -2.936 RESID 77 (N): H 8.830 8.830 8.794 0.036 RESID 78 (N): N 124.122 124.122 125.855 -1.733 RESID 78 (N): HA 5.340 5.340 4.852 0.488 RESID 78 (N): C 178.320 178.320 176.421 1.899 RESID 78 (N): CA 51.974 51.974 52.024 -0.050 RESID 78 (N): CB 37.070 37.070 36.734 0.336 RESID 78 (N): H 8.674 8.674 8.691 -0.017 RESID 79 (S): N 117.790 117.790 117.045 0.745 RESID 79 (S): HA 4.130 4.130 4.101 0.029 RESID 79 (S): CA 62.100 62.100 61.147 0.953 RESID 79 (S): CB 63.000 63.000 63.008 -0.008 RESID 79 (S): H 8.120 8.120 8.086 0.034 RESID 80 (L): N 121.409 121.409 120.240 1.169 RESID 80 (L): HA 4.470 4.470 4.120 0.350 RESID 80 (L): C 177.679 177.679 178.055 -0.376 RESID 80 (L): CA 55.759 55.759 55.929 -0.171 RESID 80 (L): CB 41.500 41.500 41.954 -0.454 RESID 80 (L): H 7.995 7.995 7.838 0.157 RESID 81 (D): N 121.703 121.703 119.747 1.956 RESID 81 (D): HA 5.126 5.126 4.238 0.888 RESID 81 (D): C 176.794 176.794 177.939 -1.145 RESID 81 (D): CA 56.400 56.400 57.479 -1.079 RESID 81 (D): CB 40.250 40.250 40.783 -0.533 RESID 81 (D): H 8.343 8.343 8.024 0.319 RESID 82 (H): HA 4.460 4.460 4.266 0.194 RESID 82 (H): C 175.269 175.269 176.563 -1.294 RESID 82 (H): CA 57.900 57.900 59.224 -1.324 RESID 82 (H): CB 29.766 29.766 29.886 -0.119 RESID 83 (E): N 118.678 118.678 117.508 1.170 RESID 83 (E): HA 4.160 4.160 4.060 0.100 RESID 83 (E): C 174.903 174.903 177.312 -2.409 RESID 83 (E): CA 56.800 56.800 57.532 -0.732 RESID 83 (E): CB 32.563 32.563 29.886 2.677 RESID 83 (E): H 7.480 7.480 7.690 -0.210 RESID 84 (Y): N 119.069 119.069 116.130 2.939 RESID 84 (Y): HA 4.730 4.730 4.761 -0.031 RESID 84 (Y): C 173.346 173.346 175.563 -2.217 RESID 84 (Y): CA 55.095 55.095 57.971 -2.876 RESID 84 (Y): CB 41.449 41.449 40.219 1.230 RESID 84 (Y): H 8.207 8.207 7.478 0.729 RESID 85 (Q): N 119.850 119.850 118.467 1.383 RESID 85 (Q): HA 4.792 4.792 4.784 0.008 RESID 85 (Q): C 175.238 175.238 173.530 1.708 RESID 85 (Q): CA 53.100 53.100 53.967 -0.867 RESID 85 (Q): CB 29.488 29.488 29.735 -0.247 RESID 85 (Q): H 8.388 8.388 7.569 0.819 RESID 86 (P): HA 4.440 4.440 4.534 -0.094 RESID 86 (P): C 176.916 176.916 176.539 0.377 RESID 86 (P): CA 62.600 62.600 62.639 -0.039 RESID 86 (P): CB 31.648 31.648 32.186 -0.538 RESID 87 (R): N 120.985 120.985 121.549 -0.564 RESID 87 (R): HA 4.410 4.410 4.092 0.318 RESID 87 (R): CA 55.600 55.600 55.654 -0.054 RESID 87 (R): CB 30.670 30.670 30.096 0.574 RESID 87 (R): H 8.271 8.271 7.928 0.343 RESID 88 (P): HA 4.470 4.470 4.428 0.042 RESID 88 (P): CA 63.200 63.200 62.673 0.527 RESID 88 (P): CB 32.270 32.270 32.519 -0.249 RESID 89 (V): N 125.533 125.533 126.938 -1.405 RESID 89 (V): HA 3.490 3.490 3.597 -0.107 RESID 89 (V): C 176.733 176.733 178.005 -1.272 RESID 89 (V): CA 67.473 67.473 66.205 1.268 RESID 89 (V): CB 31.700 31.700 31.986 -0.286 RESID 89 (V): H 8.708 8.708 8.527 0.181 RESID 90 (E): N 117.208 117.208 119.182 -1.974 RESID 90 (E): HA 4.010 4.010 3.988 0.022 RESID 90 (E): C 179.510 179.510 178.739 0.771 RESID 90 (E): CA 59.800 59.800 59.690 0.111 RESID 90 (E): CB 28.719 28.719 29.326 -0.607 RESID 90 (E): H 9.360 9.360 8.925 0.435 RESID 91 (V): N 119.850 119.850 119.585 0.265 RESID 91 (V): HA 3.840 3.840 3.744 0.096 RESID 91 (V): C 178.381 178.381 177.758 0.623 RESID 91 (V): CA 64.906 64.906 66.312 -1.406 RESID 91 (V): CB 31.890 31.890 31.629 0.261 RESID 91 (V): H 7.137 7.137 7.448 -0.311 RESID 92 (I): N 122.443 122.443 121.304 1.139 RESID 92 (I): HA 3.300 3.300 3.731 -0.431 RESID 92 (I): C 177.766 177.766 178.409 -0.643 RESID 92 (I): CA 66.448 66.448 65.445 1.003 RESID 92 (I): CB 38.663 38.663 37.910 0.753 RESID 92 (I): H 8.010 8.010 7.479 0.531 RESID 93 (I): N 115.255 115.255 120.902 -5.647 RESID 93 (I): HA 3.514 3.514 3.568 -0.054 RESID 93 (I): C 177.984 177.984 178.003 -0.019 RESID 93 (I): CA 64.959 64.959 66.033 -1.074 RESID 93 (I): CB 36.933 36.933 37.625 -0.692 RESID 93 (I): H 8.310 8.310 8.500 -0.190 RESID 94 (S): N 115.268 115.268 115.371 -0.103 RESID 94 (S): HA 4.120 4.120 4.089 0.031 RESID 94 (S): C 176.886 176.886 176.564 0.322 RESID 94 (S): CA 62.300 62.300 62.576 -0.276 RESID 94 (S): H 7.929 7.929 8.378 -0.449 RESID 95 (S): N 117.795 117.795 118.156 -0.361 RESID 95 (S): HA 4.218 4.218 4.091 0.127 RESID 95 (S): C 176.886 176.886 176.271 0.615 RESID 95 (S): CA 62.100 62.100 61.146 0.954 RESID 95 (S): CB 63.000 63.000 62.834 0.166 RESID 95 (S): H 8.160 8.160 8.181 -0.021 RESID 96 (A): HA 3.900 3.900 3.896 0.004 RESID 96 (A): C 179.510 179.510 179.354 0.156 RESID 96 (A): CA 55.120 55.120 55.164 -0.044 RESID 96 (A): CB 19.686 19.686 18.480 1.206 RESID 96 (A): H 8.106 8.106 8.310 -0.204 RESID 97 (K): N 115.846 115.846 118.369 -2.523 RESID 97 (K): HA 3.800 3.800 3.960 -0.160 RESID 97 (K): C 179.711 179.711 179.672 0.039 RESID 97 (K): CA 60.226 60.226 59.603 0.623 RESID 97 (K): CB 32.563 32.563 32.340 0.223 RESID 97 (K): H 8.240 8.240 8.052 0.188 RESID 98 (E): N 117.018 117.018 119.228 -2.210 RESID 98 (E): HA 4.140 4.140 4.058 0.082 RESID 98 (E): C 177.313 177.313 178.490 -1.177 RESID 98 (E): CA 58.099 58.099 58.753 -0.654 RESID 98 (E): CB 29.918 29.918 29.459 0.459 RESID 98 (E): H 7.500 7.500 8.235 -0.735 RESID 99 (M): N 114.669 114.669 116.227 -1.558 RESID 99 (M): HA 4.520 4.520 4.380 0.140 RESID 99 (M): C 175.909 175.909 176.303 -0.394 RESID 99 (M): CA 55.049 55.049 55.518 -0.469 RESID 99 (M): CB 33.716 33.716 32.791 0.925 RESID 99 (M): H 7.380 7.380 8.093 -0.713 RESID 100 (V): N 119.167 119.167 119.564 -0.397 RESID 100 (V): HA 3.250 3.250 3.616 -0.366 RESID 100 (V): C 177.038 177.038 176.949 0.089 RESID 100 (V): CA 65.916 65.916 64.635 1.282 RESID 100 (V): CB 31.410 31.410 30.913 0.497 RESID 100 (V): H 7.060 7.060 7.504 -0.444 RESID 101 (G): N 116.705 116.705 115.941 0.764 RESID 101 (G): C 174.750 174.750 174.577 0.173 RESID 101 (G): CA 44.431 44.431 44.795 -0.364 RESID 101 (G): H 8.971 8.971 8.836 0.135 RESID 102 (Q): N 120.004 120.004 120.914 -0.910 RESID 102 (Q): HA 4.208 4.208 4.367 -0.159 RESID 102 (Q): C 174.994 174.994 175.438 -0.444 RESID 102 (Q): CA 56.663 56.663 55.795 0.868 RESID 102 (Q): CB 29.000 29.000 29.707 -0.707 RESID 102 (Q): H 8.120 8.120 7.976 0.144 RESID 103 (K): N 120.534 120.534 121.165 -0.631 RESID 103 (K): HA 5.220 5.220 5.313 -0.093 RESID 103 (K): C 176.733 176.733 176.163 0.570 RESID 103 (K): CA 54.642 54.642 55.103 -0.461 RESID 103 (K): CB 34.196 34.196 35.116 -0.920 RESID 103 (K): H 8.343 8.343 8.444 -0.101 RESID 104 (M): N 119.872 119.872 118.279 1.593 RESID 104 (M): HA 4.710 4.710 4.881 -0.171 RESID 104 (M): C 174.231 174.231 174.191 0.040 RESID 104 (M): CA 54.276 54.276 55.822 -1.546 RESID 104 (M): CB 36.695 36.695 36.721 -0.026 RESID 104 (M): H 8.544 8.544 9.165 -0.621 RESID 105 (K): N 121.148 121.148 122.813 -1.665 RESID 105 (K): HA 4.370 4.370 4.614 -0.244 RESID 105 (K): C 175.517 175.517 175.281 0.236 RESID 105 (K): CA 57.000 57.000 56.351 0.649 RESID 105 (K): CB 32.851 32.851 32.521 0.330 RESID 105 (K): H 8.330 8.330 8.527 -0.197 RESID 106 (Y): CA 59.647 59.647 60.512 -0.865 RESID 106 (Y): CB 38.086 38.086 38.912 -0.826 RESID 107 (S): N 114.669 114.669 110.311 4.358 RESID 107 (S): HA 4.507 4.507 4.471 0.036 RESID 107 (S): C 178.002 178.002 172.941 5.061 RESID 107 (S): CA 55.552 55.552 56.725 -1.173 RESID 107 (S): CB 74.790 74.790 63.895 10.895 RESID 107 (S): H 8.290 8.290 7.519 0.771 RESID 108 (I): HA 4.221 4.221 4.287 -0.066 RESID 108 (I): CA 60.800 60.800 61.426 -0.626 RESID 108 (I): CB 38.400 38.400 38.653 -0.253 RESID 109 (V): HA 4.130 4.130 3.804 0.326 RESID 109 (V): CA 62.670 62.670 65.704 -3.034 RESID 109 (V): CB 32.530 32.530 31.519 1.011 RESID 110 (S): HA 4.360 4.360 4.442 -0.082 RESID 110 (S): C 174.079 174.079 177.182 -3.103 RESID 110 (S): CA 58.670 58.670 61.727 -3.057 RESID 110 (S): CB 63.736 63.736 62.908 0.828 RESID 110 (S): H 8.130 8.130 8.437 -0.307 RESID 111 (R): N 121.671 121.671 121.986 -0.315 RESID 111 (R): HA 4.250 4.250 4.401 -0.151 RESID 111 (R): C 175.391 175.391 178.635 -3.244 RESID 111 (R): CA 56.237 56.237 57.934 -1.696 RESID 111 (R): CB 30.687 30.687 29.759 0.928 RESID 111 (R): H 8.239 8.239 7.990 0.249 RESID 112 (N): N 121.899 121.899 119.011 2.888 RESID 112 (N): HA 4.790 4.790 4.783 0.007 RESID 112 (N): C 175.526 175.526 177.494 -1.968 RESID 112 (N): CA 55.705 55.705 56.756 -1.051 RESID 112 (N): CB 38.328 38.328 38.376 -0.048 RESID 112 (N): H 8.110 8.110 8.831 -0.721 RESID 113 (C): HA 4.488 4.488 4.348 0.140 RESID 113 (C): C 176.337 176.337 176.491 -0.154 RESID 113 (C): CA 61.609 61.609 63.333 -1.724 RESID 113 (C): CB 27.200 27.200 27.875 -0.675 RESID 113 (C): H 7.120 7.120 8.179 -1.059 RESID 114 (E): N 124.923 124.923 121.028 3.895 RESID 114 (E): HA 3.448 3.448 4.045 -0.597 RESID 114 (E): C 177.862 177.862 178.464 -0.602 RESID 114 (E): CA 58.577 58.577 59.985 -1.408 RESID 114 (E): CB 30.110 30.110 29.615 0.495 RESID 114 (E): H 7.780 7.780 8.736 -0.956 RESID 115 (H): N 119.320 119.320 119.903 -0.583 RESID 115 (H): HA 4.370 4.370 4.287 0.083 RESID 115 (H): C 177.161 177.161 176.988 0.173 RESID 115 (H): CA 58.600 58.600 59.515 -0.915 RESID 115 (H): CB 30.400 30.400 29.793 0.608 RESID 115 (H): H 8.047 8.047 8.912 -0.865 RESID 116 (F): N 117.150 117.150 121.206 -4.056 RESID 116 (F): HA 4.350 4.350 4.060 0.290 RESID 116 (F): CA 61.077 61.077 60.815 0.262 RESID 116 (F): CB 39.700 39.700 38.881 0.819 RESID 116 (F): H 8.164 8.164 7.938 0.226 RESID 117 (V): N 108.248 108.248 114.930 -6.682 RESID 117 (V): HA 3.850 3.850 2.907 0.943 RESID 117 (V): C 177.984 177.984 177.541 0.443 RESID 117 (V): CA 64.427 64.427 65.655 -1.228 RESID 117 (V): CB 30.398 30.398 30.765 -0.367 RESID 117 (V): H 7.142 7.142 8.019 -0.877 RESID 118 (T): N 117.385 117.385 116.832 0.553 RESID 118 (T): HA 4.030 4.030 3.793 0.237 RESID 118 (T): C 178.253 178.253 176.607 1.646 RESID 118 (T): CA 66.714 66.714 66.469 0.245 RESID 118 (T): CB 68.271 68.271 68.552 -0.281 RESID 118 (T): H 8.435 8.435 7.925 0.510 RESID 119 (Q): N 121.710 121.710 120.069 1.641 RESID 119 (Q): HA 3.890 3.890 3.850 0.040 RESID 119 (Q): CA 58.849 58.849 58.510 0.339 RESID 119 (Q): CB 27.730 27.730 28.211 -0.481 RESID 119 (Q): H 8.063 8.063 7.689 0.374 RESID 120 (L): N 117.995 117.995 116.705 1.290 RESID 120 (L): HA 3.840 3.840 4.055 -0.215 RESID 120 (L): C 178.351 178.351 178.848 -0.497 RESID 120 (L): CA 57.360 57.360 57.152 0.208 RESID 120 (L): CB 42.076 42.076 42.184 -0.108 RESID 120 (L): H 6.858 6.858 7.281 -0.423 RESID 121 (R): N 117.193 117.193 115.597 1.596 RESID 121 (R): HA 3.920 3.920 4.305 -0.385 RESID 121 (R): C 175.330 175.330 177.633 -2.303 RESID 121 (R): CA 59.200 59.200 56.469 2.731 RESID 121 (R): CB 30.256 30.256 29.067 1.189 RESID 121 (R): H 7.650 7.650 7.740 -0.090 RESID 122 (Y): N 111.968 111.968 122.622 -10.654 RESID 122 (Y): HA 4.640 4.640 4.184 0.456 RESID 122 (Y): C 176.794 176.794 176.713 0.081 RESID 122 (Y): CA 58.577 58.577 60.931 -2.354 RESID 122 (Y): CB 39.674 39.674 38.214 1.460 RESID 122 (Y): H 8.110 8.110 7.770 0.340 RESID 123 (G): N 109.613 109.613 107.332 2.281 RESID 123 (G): C 172.370 172.370 175.712 -3.342 RESID 123 (G): CA 45.016 45.016 46.661 -1.645 RESID 123 (G): H 7.970 7.970 8.549 -0.579 RESID 124 (K): N 118.288 118.288 119.090 -0.802 RESID 124 (K): HA 4.340 4.340 4.337 0.003 RESID 124 (K): C 174.514 174.514 176.751 -2.237 RESID 124 (K): CA 55.440 55.440 55.873 -0.433 RESID 124 (K): CB 33.908 33.908 32.910 0.998 RESID 124 (K): H 7.540 7.540 8.390 -0.850 N HA C CA CB H RESID 7 (E): -1.707 -0.147 -0.073 0.933 -1.950 0.084 RESID 8 (P): ----- -0.166 ----- -0.476 -0.861 ----- RESID 9 (K): -0.055 1.091 1.036 0.216 -0.547 1.559 RESID 10 (P): ----- -0.681 ----- 0.834 -0.317 ----- RESID 11 (G): -1.541 ----- -2.257 0.008 ----- 0.373 RESID 12 (D): -1.797 -0.205 0.383 0.798 0.423 0.625 RESID 13 (L): 1.431 -0.604 0.374 0.107 -3.012 0.063 RESID 14 (I): 0.444 -0.422 -2.600 -2.422 -2.162 -0.121 RESID 15 (E): 0.805 -1.331 -1.164 -1.244 0.783 -0.470 RESID 16 (I): -1.100 -0.369 0.535 0.549 -1.464 -0.577 RESID 17 (F): -1.668 -0.081 0.557 2.103 -0.730 -0.434 RESID 18 (R): 1.224 0.480 -1.299 -4.156 -0.410 -0.332 RESID 19 (L): 7.853 -0.176 0.092 2.404 -1.111 0.973 RESID 20 (G): 9.441 ----- 0.459 1.172 ----- 0.946 RESID 21 (Y): -2.358 0.099 -1.311 0.466 -1.161 0.279 RESID 22 (E): -11.254 0.659 -0.003 -0.442 2.340 -0.174 RESID 23 (H): -0.469 1.056 -1.528 -0.199 0.253 0.198 RESID 24 (W): 1.966 0.374 -0.807 -0.705 2.245 -1.024 RESID 25 (A): -1.679 -0.763 -2.235 -0.385 -0.215 -0.118 RESID 26 (L): -2.552 0.097 0.333 0.652 0.970 -0.277 RESID 27 (Y): -1.450 0.040 0.177 0.965 0.563 0.989 RESID 28 (I): -3.423 0.015 -0.484 -0.597 -0.267 -0.032 RESID 29 (G): ----- ----- ----- -1.016 ----- -0.847 RESID 30 (D): ----- -0.075 -52.536 0.325 -0.088 ----- RESID 31 (G): 13.045 ----- 0.995 0.432 ----- 0.168 RESID 32 (Y): -1.100 -0.018 -0.145 0.476 1.853 0.294 RESID 33 (V): -6.791 0.279 0.223 -2.337 -0.791 -0.123 RESID 34 (I): -3.149 0.338 -0.763 1.218 2.816 0.172 RESID 35 (H): -0.902 -0.350 -2.324 0.410 1.495 -0.167 RESID 36 (L): 1.248 -0.199 -2.401 -0.012 -2.084 1.238 RESID 37 (A): -0.220 -0.603 -0.190 0.509 0.417 -0.905 RESID 39 (P): ----- -0.121 ----- 0.077 -0.238 ----- RESID 41 (E): ----- 0.026 ----- 0.616 2.685 ----- RESID 42 (Y): ----- 0.571 ----- ----- ----- ----- RESID 43 (P): ----- 0.095 ----- 1.293 -0.475 ----- RESID 44 (G): 1.145 ----- 0.167 0.714 ----- -0.579 RESID 45 (A): -0.146 -0.522 -3.845 0.866 -0.542 0.465 RESID 46 (G): -1.832 ----- -0.218 0.139 ----- 0.458 RESID 47 (S): ----- ----- 3.340 0.909 12.450 ----- RESID 48 (S): 0.181 -0.277 3.078 -4.346 4.296 0.275 RESID 49 (S): ----- -0.016 1.339 -0.087 1.565 ----- RESID 50 (V): 0.934 -0.180 1.995 1.046 -1.400 0.014 RESID 51 (F): ----- -0.371 ----- 0.886 0.077 ----- RESID 52 (S): 0.245 -0.032 1.576 0.320 0.192 0.484 RESID 53 (V): 0.977 -0.151 1.858 0.200 -2.113 0.079 RESID 54 (L): -4.780 -0.137 1.617 -0.546 -1.026 -0.669 RESID 55 (S): 2.109 -0.115 ----- 1.137 -0.680 0.587 RESID 56 (N): ----- 0.007 0.499 -0.822 0.071 ----- RESID 57 (S): 1.760 0.632 -0.133 -0.440 1.158 -0.367 RESID 58 (A): 2.249 -0.373 -1.380 0.200 0.766 0.025 RESID 59 (E): 1.144 -0.201 0.997 -0.971 -0.101 -0.625 RESID 60 (V): -1.062 0.032 1.552 0.597 -0.977 -0.500 RESID 61 (K): 1.803 0.135 -0.719 2.042 1.729 0.159 RESID 62 (R): -0.032 0.695 -0.155 -1.542 0.205 0.185 RESID 63 (E): -1.247 0.302 0.356 -0.303 3.442 -0.250 RESID 64 (R): 0.392 -0.629 0.386 1.033 -1.127 0.605 RESID 65 (L): -1.730 -0.208 0.128 0.302 -0.313 0.125 RESID 66 (E): -1.049 0.059 -0.032 0.157 0.540 0.895 RESID 67 (D): -2.418 0.014 ----- -0.269 -0.773 -0.806 RESID 68 (V): -1.075 0.130 -0.624 -0.957 0.917 -0.667 RESID 69 (V): -0.282 -0.265 1.183 0.552 0.042 -0.219 RESID 70 (G): 0.450 ----- 0.320 1.292 ----- -0.536 RESID 71 (G): 3.693 ----- -0.850 0.358 ----- 0.318 RESID 72 (C): 0.400 -0.026 -0.791 1.297 0.087 -0.194 RESID 73 (C): -0.711 0.007 -0.165 -0.254 -0.196 0.337 RESID 74 (Y): 0.967 0.072 -0.716 -0.737 0.635 0.066 RESID 75 (R): -3.463 -0.218 -0.084 -0.830 -1.784 -0.233 RESID 76 (V): 3.453 -0.255 2.496 1.447 -2.094 -0.501 RESID 77 (N): 0.753 -0.095 -0.153 -1.355 -2.936 0.036 RESID 78 (N): -1.733 0.488 1.899 -0.050 0.336 -0.017 RESID 79 (S): 0.745 0.029 ----- 0.953 -0.008 0.034 RESID 80 (L): 1.169 0.350 -0.376 -0.171 -0.454 0.157 RESID 81 (D): 1.956 0.888 -1.145 -1.079 -0.533 0.319 RESID 82 (H): ----- 0.194 -1.294 -1.324 -0.119 ----- RESID 83 (E): 1.170 0.100 -2.409 -0.732 2.677 -0.210 RESID 84 (Y): 2.939 -0.031 -2.217 -2.876 1.230 0.729 RESID 85 (Q): 1.383 0.008 1.708 -0.867 -0.247 0.819 RESID 86 (P): ----- -0.094 0.377 -0.039 -0.538 ----- RESID 87 (R): -0.564 0.318 ----- -0.054 0.574 0.343 RESID 88 (P): ----- 0.042 ----- 0.527 -0.249 ----- RESID 89 (V): -1.405 -0.107 -1.272 1.268 -0.286 0.181 RESID 90 (E): -1.974 0.022 0.771 0.111 -0.607 0.435 RESID 91 (V): 0.265 0.096 0.623 -1.406 0.261 -0.311 RESID 92 (I): 1.139 -0.431 -0.643 1.003 0.753 0.531 RESID 93 (I): -5.647 -0.054 -0.019 -1.074 -0.692 -0.190 RESID 94 (S): -0.103 0.031 0.322 -0.276 ----- -0.449 RESID 95 (S): -0.361 0.127 0.615 0.954 0.166 -0.021 RESID 96 (A): ----- 0.004 0.156 -0.044 1.206 -0.204 RESID 97 (K): -2.523 -0.160 0.039 0.623 0.223 0.188 RESID 98 (E): -2.210 0.082 -1.177 -0.654 0.459 -0.735 RESID 99 (M): -1.558 0.140 -0.394 -0.469 0.925 -0.713 RESID 100 (V): -0.397 -0.366 0.089 1.282 0.497 -0.444 RESID 101 (G): 0.764 ----- 0.173 -0.364 ----- 0.135 RESID 102 (Q): -0.910 -0.159 -0.444 0.868 -0.707 0.144 RESID 103 (K): -0.631 -0.093 0.570 -0.461 -0.920 -0.101 RESID 104 (M): 1.593 -0.171 0.040 -1.546 -0.026 -0.621 RESID 105 (K): -1.665 -0.244 0.236 0.649 0.330 -0.197 RESID 106 (Y): ----- ----- ----- -0.865 -0.826 ----- RESID 107 (S): 4.358 0.036 5.061 -1.173 10.895 0.771 RESID 108 (I): ----- -0.066 ----- -0.626 -0.253 ----- RESID 109 (V): ----- 0.326 ----- -3.034 1.011 ----- RESID 110 (S): ----- -0.082 -3.103 -3.057 0.828 -0.307 RESID 111 (R): -0.315 -0.151 -3.244 -1.696 0.928 0.249 RESID 112 (N): 2.888 0.007 -1.968 -1.051 -0.048 -0.721 RESID 113 (C): ----- 0.140 -0.154 -1.724 -0.675 -1.059 RESID 114 (E): 3.895 -0.597 -0.602 -1.408 0.495 -0.956 RESID 115 (H): -0.583 0.083 0.173 -0.915 0.608 -0.865 RESID 116 (F): -4.056 0.290 ----- 0.262 0.819 0.226 RESID 117 (V): -6.682 0.943 0.443 -1.228 -0.367 -0.877 RESID 118 (T): 0.553 0.237 1.646 0.245 -0.281 0.510 RESID 119 (Q): 1.641 0.040 ----- 0.339 -0.481 0.374 RESID 120 (L): 1.290 -0.215 -0.497 0.208 -0.108 -0.423 RESID 121 (R): 1.596 -0.385 -2.303 2.731 1.189 -0.090 RESID 122 (Y): -10.654 0.456 0.081 -2.354 1.460 0.340 RESID 123 (G): 2.281 ----- -3.342 -1.645 ----- -0.579 RESID 124 (K): -0.802 0.003 -2.237 -0.433 0.998 -0.850 DATA CS_STAT_INFO N RMS: 3.194 ppm Count: 95 Average Difference: 0.169 +/- 3.207 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 122 Average Difference: -0.041 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 5.502 ppm Count: 98 Average Difference: 0.691 +/- 5.487 ppm DATA CS_STAT_INFO CA RMS: 1.221 ppm Count: 116 Average Difference: 0.154 +/- 1.217 ppm DATA CS_STAT_INFO CB RMS: 2.023 ppm Count: 105 Average Difference: -0.294 +/- 2.012 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 99 Average Difference: 0.032 +/- 0.533 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 6 (Q): HA 4.299 4.299 4.528 -0.229 RESID 6 (Q): CA 55.174 55.174 54.691 0.483 RESID 6 (Q): CB 29.776 29.776 31.097 -1.321 RESID 7 (E): N 124.232 124.232 121.202 3.030 RESID 7 (E): HA 4.497 4.497 4.339 0.158 RESID 7 (E): C 174.079 174.079 173.818 0.261 RESID 7 (E): CA 53.950 53.950 55.948 -1.998 RESID 7 (E): CB 29.912 29.912 29.648 0.264 RESID 7 (E): H 8.346 8.346 8.500 -0.154 RESID 8 (P): HA 4.360 4.360 4.282 0.078 RESID 8 (P): CA 62.398 62.398 62.746 -0.348 RESID 8 (P): CB 31.400 31.400 31.916 -0.516 RESID 9 (K): N 122.291 122.291 122.755 -0.464 RESID 9 (K): HA 4.886 4.886 4.613 0.273 RESID 9 (K): C 174.180 174.180 175.103 -0.923 RESID 9 (K): CA 53.070 53.070 52.356 0.714 RESID 9 (K): CB 32.224 32.224 32.639 -0.415 RESID 9 (K): H 9.360 9.360 8.175 1.185 RESID 10 (P): HA 3.910 3.910 4.814 -0.904 RESID 10 (P): CA 64.534 64.534 63.355 1.179 RESID 10 (P): CB 31.263 31.263 31.587 -0.324 RESID 11 (G): N 112.911 112.911 114.174 -1.263 RESID 11 (G): C 172.156 172.156 173.221 -1.065 RESID 11 (G): CA 44.963 44.963 45.292 -0.329 RESID 11 (G): H 9.370 9.370 9.150 0.220 RESID 12 (D): N 120.534 120.534 119.363 1.171 RESID 12 (D): HA 4.870 4.870 5.283 -0.413 RESID 12 (D): C 175.879 175.879 174.332 1.547 RESID 12 (D): CA 55.120 55.120 51.994 3.126 RESID 12 (D): CB 42.845 42.845 44.282 -1.438 RESID 12 (D): H 8.280 8.280 8.010 0.270 RESID 13 (L): N 119.585 119.585 116.653 2.932 RESID 13 (L): HA 4.968 4.968 5.632 -0.664 RESID 13 (L): C 176.156 176.156 175.752 0.404 RESID 13 (L): CA 53.900 53.900 53.257 0.643 RESID 13 (L): CB 41.246 41.246 45.362 -4.116 RESID 13 (L): H 9.084 9.084 8.349 0.735 RESID 14 (I): N 121.397 121.397 118.678 2.719 RESID 14 (I): HA 4.610 4.610 5.023 -0.413 RESID 14 (I): C 172.370 172.370 175.376 -3.006 RESID 14 (I): CA 57.992 57.992 60.263 -2.271 RESID 14 (I): CB 39.097 39.097 41.712 -2.615 RESID 14 (I): H 9.220 9.220 9.295 -0.075 RESID 15 (E): N 129.258 129.258 124.912 4.346 RESID 15 (E): HA 3.246 3.246 4.964 -1.718 RESID 15 (E): C 173.896 173.896 175.509 -1.613 RESID 15 (E): CA 54.323 54.323 55.299 -0.976 RESID 15 (E): CB 31.698 31.698 31.624 0.074 RESID 15 (E): H 8.630 8.630 9.236 -0.606 RESID 16 (I): N 125.034 125.034 123.253 1.781 RESID 16 (I): HA 4.120 4.120 4.753 -0.633 RESID 16 (I): C 175.452 175.452 175.153 0.299 RESID 16 (I): CA 60.500 60.500 60.127 0.373 RESID 16 (I): CB 40.200 40.200 41.337 -1.137 RESID 16 (I): H 8.568 8.568 9.152 -0.584 RESID 17 (F): N 126.755 126.755 127.668 -0.913 RESID 17 (F): HA 4.510 4.510 4.654 -0.144 RESID 17 (F): C 175.487 175.487 175.694 -0.207 RESID 17 (F): CA 58.939 58.939 58.414 0.525 RESID 17 (F): CB 37.610 37.610 36.777 0.833 RESID 17 (F): H 8.505 8.505 9.351 -0.846 RESID 18 (R): N 124.386 124.386 122.279 2.107 RESID 18 (R): HA 4.630 4.630 4.062 0.568 RESID 18 (R): C 175.244 175.244 176.538 -1.294 RESID 18 (R): CA 54.482 54.482 58.103 -3.621 RESID 18 (R): CB 30.206 30.206 30.315 -0.109 RESID 18 (R): H 7.699 7.699 8.080 -0.381 RESID 19 (L): N 121.271 121.271 111.006 10.265 RESID 19 (L): HA 4.440 4.440 4.582 -0.142 RESID 19 (L): C 176.337 176.337 175.460 0.877 RESID 19 (L): CA 56.400 56.400 54.588 1.812 RESID 19 (L): CB 40.296 40.296 40.802 -0.506 RESID 19 (L): H 8.158 8.158 8.052 0.106 RESID 20 (G): N 115.594 115.594 107.167 8.427 RESID 20 (G): C 173.438 173.438 174.681 -1.243 RESID 20 (G): CA 45.870 45.870 45.617 0.253 RESID 20 (G): H 8.679 8.679 8.103 0.576 RESID 21 (Y): N 115.815 115.815 121.645 -5.830 RESID 21 (Y): HA 4.760 4.760 4.333 0.427 RESID 21 (Y): C 171.973 171.973 175.407 -3.434 RESID 21 (Y): CA 56.800 56.800 59.593 -2.793 RESID 21 (Y): CB 38.520 38.520 39.325 -0.805 RESID 21 (Y): H 7.430 7.430 8.323 -0.893 RESID 22 (E): N 116.614 116.614 115.458 1.156 RESID 22 (E): HA 5.170 5.170 3.883 1.287 RESID 22 (E): C 175.269 175.269 174.496 0.773 RESID 22 (E): CA 56.190 56.190 56.771 -0.581 RESID 22 (E): CB 32.082 32.082 27.326 4.756 RESID 22 (E): H 8.240 8.240 8.325 -0.085 RESID 23 (H): N 122.075 122.075 119.296 2.779 RESID 23 (H): HA 5.580 5.580 4.958 0.622 RESID 23 (H): C 172.584 172.584 175.152 -2.568 RESID 23 (H): CA 54.300 54.300 54.891 -0.591 RESID 23 (H): CB 34.388 34.388 32.973 1.415 RESID 23 (H): H 8.945 8.945 8.636 0.309 RESID 24 (W): N 124.449 124.449 120.959 3.490 RESID 24 (W): HA 5.690 5.690 5.540 0.150 RESID 24 (W): C 174.597 174.597 175.713 -1.116 RESID 24 (W): CA 55.705 55.705 56.816 -1.111 RESID 24 (W): CB 33.377 33.377 31.748 1.629 RESID 24 (W): H 6.819 6.819 8.909 -2.090 RESID 25 (A): N 121.132 121.132 121.646 -0.514 RESID 25 (A): HA 4.876 4.876 5.732 -0.856 RESID 25 (A): C 173.041 173.041 175.048 -2.007 RESID 25 (A): CA 50.281 50.281 50.999 -0.718 RESID 25 (A): CB 22.953 22.953 23.389 -0.436 RESID 25 (A): H 9.340 9.340 9.471 -0.131 RESID 26 (L): N 122.445 122.445 122.193 0.252 RESID 26 (L): HA 5.260 5.260 5.221 0.039 RESID 26 (L): C 175.848 175.848 175.172 0.676 RESID 26 (L): CA 53.365 53.365 52.791 0.574 RESID 26 (L): CB 45.343 45.343 45.485 -0.142 RESID 26 (L): H 8.850 8.850 9.068 -0.218 RESID 27 (Y): N 127.978 127.978 129.059 -1.081 RESID 27 (Y): HA 4.770 4.770 4.752 0.018 RESID 27 (Y): C 175.848 175.848 175.588 0.260 RESID 27 (Y): CA 59.641 59.641 57.812 1.829 RESID 27 (Y): CB 38.670 38.670 37.883 0.787 RESID 27 (Y): H 9.747 9.747 8.866 0.881 RESID 28 (I): N 119.679 119.679 122.483 -2.804 RESID 28 (I): HA 4.557 4.557 4.129 0.428 RESID 28 (I): C 174.750 174.750 174.833 -0.083 RESID 28 (I): CA 60.519 60.519 61.018 -0.499 RESID 28 (I): CB 38.900 38.900 38.074 0.826 RESID 28 (I): H 8.207 8.207 7.563 0.644 RESID 29 (G): CA 44.000 44.000 44.616 -0.616 RESID 29 (G): H 6.600 6.600 6.666 -0.066 RESID 30 (D): HA 4.433 4.433 4.383 0.050 RESID 30 (D): C 124.898 124.898 177.254 -52.356 RESID 30 (D): CA 55.640 55.640 55.145 0.495 RESID 30 (D): CB 40.253 40.253 40.169 0.084 RESID 31 (G): N 124.953 124.953 113.295 11.658 RESID 31 (G): C 174.597 174.597 173.296 1.301 RESID 31 (G): CA 45.538 45.538 45.714 -0.176 RESID 31 (G): H 8.123 8.123 8.354 -0.231 RESID 32 (Y): N 120.143 120.143 115.513 4.630 RESID 32 (Y): HA 4.930 4.930 5.340 -0.410 RESID 32 (Y): C 174.689 174.689 173.108 1.581 RESID 32 (Y): CA 58.737 58.737 55.611 3.126 RESID 32 (Y): CB 42.026 42.026 40.592 1.434 RESID 32 (Y): H 7.840 7.840 7.482 0.358 RESID 33 (V): N 110.190 110.190 114.370 -4.180 RESID 33 (V): HA 5.460 5.460 5.205 0.255 RESID 33 (V): C 174.689 174.689 174.559 0.130 RESID 33 (V): CA 57.301 57.301 58.696 -1.395 RESID 33 (V): CB 35.157 35.157 36.119 -0.962 RESID 33 (V): H 9.250 9.250 9.189 0.061 RESID 34 (I): N 119.366 119.366 121.676 -2.310 RESID 34 (I): HA 5.576 5.576 5.339 0.237 RESID 34 (I): C 174.666 174.666 175.600 -0.934 RESID 34 (I): CA 60.173 60.173 59.324 0.849 RESID 34 (I): CB 41.065 41.065 39.348 1.717 RESID 34 (I): H 9.086 9.086 8.806 0.280 RESID 35 (H): N 123.066 123.066 121.175 1.891 RESID 35 (H): HA 5.150 5.150 5.475 -0.325 RESID 35 (H): C 170.661 170.661 172.741 -2.080 RESID 35 (H): CA 54.110 54.110 54.553 -0.443 RESID 35 (H): CB 34.940 34.940 33.238 1.702 RESID 35 (H): H 9.120 9.120 9.089 0.031 RESID 36 (L): N 123.412 123.412 122.306 1.106 RESID 36 (L): HA 4.130 4.130 4.605 -0.475 RESID 36 (L): C 172.919 172.919 174.532 -1.613 RESID 36 (L): CA 53.844 53.844 53.010 0.834 RESID 36 (L): CB 41.876 41.876 44.195 -2.319 RESID 36 (L): H 8.970 8.970 7.887 1.083 RESID 37 (A): N 129.220 129.220 131.273 -2.053 RESID 37 (A): HA 4.380 4.380 4.970 -0.590 RESID 37 (A): C 174.536 174.536 174.950 -0.414 RESID 37 (A): CA 49.536 49.536 49.189 0.347 RESID 37 (A): CB 19.500 19.500 18.991 0.510 RESID 37 (A): H 8.106 8.106 9.048 -0.942 RESID 39 (P): HA 4.390 4.390 4.230 0.160 RESID 39 (P): CA 63.000 63.000 63.843 -0.843 RESID 39 (P): CB 32.000 32.000 31.872 0.128 RESID 41 (E): HA 4.270 4.270 3.912 0.358 RESID 41 (E): CA 56.245 56.245 59.142 -2.897 RESID 41 (E): CB 30.514 30.514 28.726 1.788 RESID 42 (Y): HA 4.799 4.799 4.725 0.074 RESID 43 (P): HA 4.420 4.420 4.435 -0.015 RESID 43 (P): CA 63.480 63.480 63.331 0.149 RESID 43 (P): CB 31.800 31.800 31.469 0.331 RESID 44 (G): N 109.025 109.025 111.133 -2.108 RESID 44 (G): C 173.926 173.926 174.453 -0.527 RESID 44 (G): CA 45.069 45.069 45.097 -0.028 RESID 44 (G): H 8.020 8.020 8.431 -0.411 RESID 45 (A): N 123.500 123.500 122.156 1.344 RESID 45 (A): HA 4.327 4.327 4.098 0.229 RESID 45 (A): C 173.962 173.962 178.310 -4.348 RESID 45 (A): CA 52.800 52.800 54.051 -1.251 RESID 45 (A): CB 19.470 19.470 18.924 0.546 RESID 45 (A): H 8.100 8.100 6.796 1.304 RESID 46 (G): N 108.126 108.126 106.177 1.949 RESID 46 (G): C 174.292 174.292 175.093 -0.801 RESID 46 (G): CA 45.293 45.293 45.389 -0.096 RESID 46 (G): H 8.420 8.420 7.424 0.996 RESID 47 (S): C 178.417 178.417 176.238 2.179 RESID 47 (S): CA 59.694 59.694 57.372 2.322 RESID 47 (S): CB 75.808 75.808 64.159 11.649 RESID 48 (S): N 117.944 117.944 124.368 -6.424 RESID 48 (S): HA 4.267 4.267 4.256 0.011 RESID 48 (S): C 178.417 178.417 176.361 2.056 RESID 48 (S): CA 53.259 53.259 60.920 -7.661 RESID 48 (S): CB 68.612 68.612 63.029 5.583 RESID 48 (S): H 8.074 8.074 9.121 -1.047 RESID 49 (S): HA 4.456 4.456 4.345 0.111 RESID 49 (S): C 174.628 174.628 174.945 -0.317 RESID 49 (S): CA 58.530 58.530 60.759 -2.229 RESID 49 (S): CB 63.582 63.582 63.405 0.177 RESID 50 (V): N 120.507 120.507 119.309 1.198 RESID 50 (V): HA 4.059 4.059 4.139 -0.080 RESID 50 (V): C 175.818 175.818 175.741 0.077 RESID 50 (V): CA 62.700 62.700 64.091 -1.391 RESID 50 (V): CB 32.416 32.416 33.208 -0.792 RESID 50 (V): H 7.924 7.924 7.941 -0.017 RESID 51 (F): HA 4.630 4.630 4.803 -0.173 RESID 51 (F): CA 57.939 57.939 57.665 0.274 RESID 51 (F): CB 39.470 39.470 39.870 -0.400 RESID 52 (S): N 116.798 116.798 115.649 1.149 RESID 52 (S): HA 4.436 4.436 4.218 0.218 RESID 52 (S): C 174.445 174.445 175.690 -1.245 RESID 52 (S): CA 58.311 58.311 60.940 -2.629 RESID 52 (S): CB 63.889 63.889 62.827 1.062 RESID 52 (S): H 8.029 8.029 8.404 -0.375 RESID 53 (V): N 120.917 120.917 118.641 2.276 RESID 53 (V): HA 4.093 4.093 3.886 0.207 RESID 53 (V): C 176.184 176.184 177.010 -0.826 RESID 53 (V): CA 62.725 62.725 63.472 -0.748 RESID 53 (V): CB 32.416 32.416 31.649 0.766 RESID 53 (V): H 8.013 8.013 7.607 0.406 RESID 54 (L): N 123.756 123.756 118.734 5.022 RESID 54 (L): HA 4.380 4.380 3.574 0.806 RESID 54 (L): C 177.313 177.313 175.078 2.235 RESID 54 (L): CA 55.287 55.287 56.547 -1.260 RESID 54 (L): CB 42.172 42.172 40.011 2.161 RESID 54 (L): H 8.118 8.118 7.717 0.401 RESID 55 (S): N 115.595 115.595 114.130 1.465 RESID 55 (S): HA 4.467 4.467 4.618 -0.151 RESID 55 (S): CA 58.365 58.365 57.486 0.879 RESID 55 (S): CB 63.793 63.793 64.867 -1.073 RESID 55 (S): H 8.113 8.113 7.864 0.249 RESID 56 (N): HA 4.900 4.900 4.898 0.002 RESID 56 (N): C 174.781 174.781 173.279 1.502 RESID 56 (N): CA 52.900 52.900 52.910 -0.010 RESID 56 (N): CB 39.200 39.200 40.870 -1.670 RESID 57 (S): N 115.099 115.099 116.469 -1.370 RESID 57 (S): HA 4.710 4.710 4.516 0.194 RESID 57 (S): C 172.919 172.919 174.059 -1.140 RESID 57 (S): CA 58.311 58.311 58.988 -0.677 RESID 57 (S): CB 64.754 64.754 63.851 0.903 RESID 57 (S): H 8.090 8.090 8.626 -0.536 RESID 58 (A): N 125.210 125.210 123.766 1.444 RESID 58 (A): HA 4.513 4.513 4.630 -0.117 RESID 58 (A): C 174.658 174.658 176.358 -1.700 RESID 58 (A): CA 51.079 51.079 51.697 -0.618 RESID 58 (A): CB 22.377 22.377 20.187 2.190 RESID 58 (A): H 8.550 8.550 8.577 -0.027 RESID 59 (E): N 120.283 120.283 119.329 0.954 RESID 59 (E): HA 5.033 5.033 5.147 -0.114 RESID 59 (E): C 176.123 176.123 175.124 0.999 RESID 59 (E): CA 53.884 53.884 54.705 -0.821 RESID 59 (E): CB 34.292 34.292 34.520 -0.228 RESID 59 (E): H 8.145 8.145 8.674 -0.529 RESID 60 (V): N 125.217 125.217 126.447 -1.230 RESID 60 (V): HA 4.330 4.330 4.309 0.021 RESID 60 (V): C 176.733 176.733 175.457 1.276 RESID 60 (V): CA 62.678 62.678 62.801 -0.123 RESID 60 (V): CB 30.670 30.670 31.613 -0.943 RESID 60 (V): H 8.509 8.509 9.007 -0.498 RESID 61 (K): N 129.209 129.209 126.882 2.327 RESID 61 (K): HA 4.900 4.900 4.690 0.210 RESID 61 (K): C 174.109 174.109 174.250 -0.141 RESID 61 (K): CA 55.392 55.392 53.953 1.439 RESID 61 (K): CB 37.944 37.944 36.605 1.339 RESID 61 (K): H 9.070 9.070 8.851 0.219 RESID 62 (R): N 123.674 123.674 120.773 2.901 RESID 62 (R): HA 5.690 5.690 5.511 0.179 RESID 62 (R): C 175.757 175.757 174.556 1.201 RESID 62 (R): CA 54.323 54.323 55.120 -0.797 RESID 62 (R): CB 32.082 32.082 32.909 -0.827 RESID 62 (R): H 8.811 8.811 8.513 0.298 RESID 63 (E): N 124.876 124.876 122.705 2.171 RESID 63 (E): HA 4.990 4.990 4.704 0.286 RESID 63 (E): C 174.536 174.536 174.083 0.453 RESID 63 (E): CA 54.754 54.754 55.426 -0.672 RESID 63 (E): CB 36.983 36.983 32.948 4.035 RESID 63 (E): H 8.985 8.985 9.317 -0.332 RESID 64 (R): N 121.803 121.803 119.744 2.059 RESID 64 (R): HA 3.937 3.937 4.517 -0.580 RESID 64 (R): C 177.801 177.801 177.721 0.080 RESID 64 (R): CA 56.822 56.822 56.627 0.195 RESID 64 (R): CB 29.488 29.488 30.998 -1.510 RESID 64 (R): H 9.280 9.280 8.915 0.365 RESID 65 (L): N 124.627 124.627 125.728 -1.101 RESID 65 (L): HA 3.560 3.560 4.011 -0.451 RESID 65 (L): C 177.649 177.649 177.863 -0.214 RESID 65 (L): CA 58.950 58.950 58.900 0.050 RESID 65 (L): CB 41.595 41.595 42.185 -0.591 RESID 65 (L): H 8.840 8.840 8.611 0.229 RESID 66 (E): N 115.380 115.380 116.758 -1.378 RESID 66 (E): HA 3.840 3.840 3.912 -0.072 RESID 66 (E): C 178.534 178.534 178.423 0.111 RESID 66 (E): CA 59.481 59.481 59.142 0.339 RESID 66 (E): CB 29.103 29.103 28.354 0.749 RESID 66 (E): H 9.411 9.411 8.709 0.702 RESID 67 (D): N 118.581 118.581 120.289 -1.708 RESID 67 (D): HA 4.460 4.460 4.461 -0.001 RESID 67 (D): CA 56.503 56.503 56.330 0.173 RESID 67 (D): CB 40.592 40.592 40.736 -0.144 RESID 67 (D): H 6.829 6.829 7.436 -0.607 RESID 68 (V): N 119.976 119.976 117.137 2.839 RESID 68 (V): HA 3.640 3.640 3.752 -0.112 RESID 68 (V): C 177.618 177.618 177.582 0.036 RESID 68 (V): CA 65.070 65.070 64.893 0.177 RESID 68 (V): CB 32.082 32.082 32.091 -0.009 RESID 68 (V): H 7.410 7.410 7.797 -0.387 RESID 69 (V): N 116.944 116.944 112.973 3.971 RESID 69 (V): HA 3.520 3.520 4.166 -0.646 RESID 69 (V): C 178.412 178.412 177.400 1.012 RESID 69 (V): CA 65.337 65.337 62.367 2.970 RESID 69 (V): CB 32.036 32.036 30.387 1.649 RESID 69 (V): H 8.270 8.270 8.256 0.014 RESID 70 (G): N 107.728 107.728 111.060 -3.332 RESID 70 (G): C 175.604 175.604 174.924 0.680 RESID 70 (G): CA 47.409 47.409 46.705 0.704 RESID 70 (G): H 7.410 7.410 7.940 -0.530 RESID 71 (G): N 110.879 110.879 107.198 3.681 RESID 71 (G): C 174.597 174.597 173.913 0.684 RESID 71 (G): CA 45.176 45.176 44.683 0.493 RESID 71 (G): H 8.850 8.850 8.334 0.516 RESID 72 (C): N 118.581 118.581 118.726 -0.145 RESID 72 (C): HA 4.510 4.510 4.800 -0.290 RESID 72 (C): C 174.262 174.262 174.012 0.250 RESID 72 (C): CA 60.013 60.013 57.711 2.302 RESID 72 (C): CB 29.295 29.295 30.571 -1.276 RESID 72 (C): H 7.643 7.643 7.980 -0.337 RESID 73 (C): N 120.200 120.200 121.668 -1.468 RESID 73 (C): HA 4.534 4.534 4.757 -0.223 RESID 73 (C): C 173.377 173.377 173.466 -0.089 RESID 73 (C): CA 59.588 59.588 59.079 0.509 RESID 73 (C): CB 28.046 28.046 29.539 -1.493 RESID 73 (C): H 9.000 9.000 9.030 -0.030 RESID 74 (Y): N 119.073 119.073 118.904 0.169 RESID 74 (Y): HA 5.590 5.590 5.685 -0.095 RESID 74 (Y): C 173.177 173.177 174.096 -0.919 RESID 74 (Y): CA 55.286 55.286 56.919 -1.633 RESID 74 (Y): CB 41.876 41.876 40.733 1.143 RESID 74 (Y): H 8.145 8.145 8.373 -0.228 RESID 75 (R): N 115.555 115.555 118.220 -2.665 RESID 75 (R): HA 4.630 4.630 4.744 -0.114 RESID 75 (R): C 174.323 174.323 174.198 0.125 RESID 75 (R): CA 53.850 53.850 54.148 -0.298 RESID 75 (R): CB 33.100 33.100 35.565 -2.465 RESID 75 (R): H 9.010 9.010 9.053 -0.043 RESID 76 (V): N 123.081 123.081 121.608 1.473 RESID 76 (V): HA 4.559 4.559 4.503 0.056 RESID 76 (V): C 176.794 176.794 174.898 1.896 RESID 76 (V): CA 62.885 62.885 62.824 0.061 RESID 76 (V): CB 32.178 32.178 32.049 0.129 RESID 76 (V): H 8.516 8.516 9.034 -0.518 RESID 77 (N): N 125.850 125.850 125.975 -0.125 RESID 77 (N): HA 4.870 4.870 5.032 -0.162 RESID 77 (N): C 173.420 173.420 173.409 0.011 RESID 77 (N): CA 52.036 52.036 53.521 -1.485 RESID 77 (N): CB 38.520 38.520 41.864 -3.344 RESID 77 (N): H 8.830 8.830 8.502 0.328 RESID 78 (N): N 124.122 124.122 123.260 0.862 RESID 78 (N): HA 5.340 5.340 4.863 0.477 RESID 78 (N): C 178.320 178.320 175.304 3.016 RESID 78 (N): CA 51.974 51.974 52.782 -0.808 RESID 78 (N): CB 37.070 37.070 39.196 -2.126 RESID 78 (N): H 8.674 8.674 8.574 0.100 RESID 79 (S): N 117.790 117.790 116.699 1.091 RESID 79 (S): HA 4.130 4.130 3.885 0.245 RESID 79 (S): CA 62.100 62.100 61.187 0.913 RESID 79 (S): CB 63.000 63.000 63.161 -0.161 RESID 79 (S): H 8.120 8.120 8.534 -0.414 RESID 80 (L): N 121.409 121.409 120.210 1.199 RESID 80 (L): HA 4.470 4.470 3.984 0.486 RESID 80 (L): C 177.679 177.679 178.157 -0.478 RESID 80 (L): CA 55.759 55.759 57.058 -1.299 RESID 80 (L): CB 41.500 41.500 41.740 -0.240 RESID 80 (L): H 7.995 7.995 7.720 0.275 RESID 81 (D): N 121.703 121.703 120.596 1.107 RESID 81 (D): HA 5.126 5.126 4.337 0.789 RESID 81 (D): C 176.794 176.794 177.531 -0.737 RESID 81 (D): CA 56.400 56.400 57.340 -0.940 RESID 81 (D): CB 40.250 40.250 40.789 -0.540 RESID 81 (D): H 8.343 8.343 7.754 0.589 RESID 82 (H): HA 4.460 4.460 4.479 -0.019 RESID 82 (H): C 175.269 175.269 176.972 -1.703 RESID 82 (H): CA 57.900 57.900 56.428 1.472 RESID 82 (H): CB 29.766 29.766 29.048 0.718 RESID 83 (E): N 118.678 118.678 117.893 0.785 RESID 83 (E): HA 4.160 4.160 4.049 0.111 RESID 83 (E): C 174.903 174.903 176.663 -1.760 RESID 83 (E): CA 56.800 56.800 57.773 -0.973 RESID 83 (E): CB 32.563 32.563 29.729 2.834 RESID 83 (E): H 7.480 7.480 7.623 -0.143 RESID 84 (Y): N 119.069 119.069 113.882 5.187 RESID 84 (Y): HA 4.730 4.730 4.740 -0.010 RESID 84 (Y): C 173.346 173.346 175.380 -2.034 RESID 84 (Y): CA 55.095 55.095 58.101 -3.006 RESID 84 (Y): CB 41.449 41.449 39.062 2.387 RESID 84 (Y): H 8.207 8.207 7.722 0.485 RESID 85 (Q): N 119.850 119.850 122.364 -2.514 RESID 85 (Q): HA 4.792 4.792 4.891 -0.099 RESID 85 (Q): C 175.238 175.238 174.810 0.428 RESID 85 (Q): CA 53.100 53.100 53.123 -0.023 RESID 85 (Q): CB 29.488 29.488 29.852 -0.364 RESID 85 (Q): H 8.388 8.388 8.027 0.361 RESID 86 (P): HA 4.440 4.440 4.455 -0.015 RESID 86 (P): C 176.916 176.916 176.644 0.272 RESID 86 (P): CA 62.600 62.600 63.420 -0.820 RESID 86 (P): CB 31.648 31.648 32.045 -0.397 RESID 87 (R): N 120.985 120.985 117.653 3.332 RESID 87 (R): HA 4.410 4.410 4.239 0.171 RESID 87 (R): CA 55.600 55.600 55.849 -0.249 RESID 87 (R): CB 30.670 30.670 30.405 0.265 RESID 87 (R): H 8.271 8.271 8.123 0.148 RESID 88 (P): HA 4.470 4.470 4.649 -0.179 RESID 88 (P): CA 63.200 63.200 62.531 0.669 RESID 88 (P): CB 32.270 32.270 31.531 0.739 RESID 89 (V): N 125.533 125.533 125.565 -0.032 RESID 89 (V): HA 3.490 3.490 3.587 -0.097 RESID 89 (V): C 176.733 176.733 177.245 -0.512 RESID 89 (V): CA 67.473 67.473 66.696 0.777 RESID 89 (V): CB 31.700 31.700 31.813 -0.113 RESID 89 (V): H 8.708 8.708 7.782 0.926 RESID 90 (E): N 117.208 117.208 119.192 -1.984 RESID 90 (E): HA 4.010 4.010 4.033 -0.023 RESID 90 (E): C 179.510 179.510 178.240 1.270 RESID 90 (E): CA 59.800 59.800 59.312 0.487 RESID 90 (E): CB 28.719 28.719 28.000 0.719 RESID 90 (E): H 9.360 9.360 8.739 0.621 RESID 91 (V): N 119.850 119.850 121.183 -1.333 RESID 91 (V): HA 3.840 3.840 3.777 0.063 RESID 91 (V): C 178.381 178.381 178.042 0.339 RESID 91 (V): CA 64.906 64.906 66.389 -1.484 RESID 91 (V): CB 31.890 31.890 31.441 0.449 RESID 91 (V): H 7.137 7.137 7.406 -0.269 RESID 92 (I): N 122.443 122.443 121.893 0.550 RESID 92 (I): HA 3.300 3.300 3.831 -0.531 RESID 92 (I): C 177.766 177.766 178.689 -0.923 RESID 92 (I): CA 66.448 66.448 63.060 3.388 RESID 92 (I): CB 38.663 38.663 36.751 1.912 RESID 92 (I): H 8.010 8.010 8.158 -0.148 RESID 93 (I): N 115.255 115.255 120.437 -5.182 RESID 93 (I): HA 3.514 3.514 3.519 -0.005 RESID 93 (I): C 177.984 177.984 178.198 -0.214 RESID 93 (I): CA 64.959 64.959 66.020 -1.061 RESID 93 (I): CB 36.933 36.933 37.422 -0.489 RESID 93 (I): H 8.310 8.310 8.336 -0.026 RESID 94 (S): N 115.268 115.268 116.249 -0.981 RESID 94 (S): HA 4.120 4.120 4.172 -0.052 RESID 94 (S): C 176.886 176.886 176.675 0.211 RESID 94 (S): CA 62.300 62.300 62.443 -0.143 RESID 94 (S): H 7.929 7.929 8.445 -0.516 RESID 95 (S): N 117.795 117.795 119.258 -1.463 RESID 95 (S): HA 4.218 4.218 4.109 0.108 RESID 95 (S): C 176.886 176.886 176.185 0.701 RESID 95 (S): CA 62.100 62.100 62.424 -0.324 RESID 95 (S): CB 63.000 63.000 62.898 0.102 RESID 95 (S): H 8.160 8.160 8.058 0.102 RESID 96 (A): HA 3.900 3.900 3.837 0.063 RESID 96 (A): C 179.510 179.510 179.132 0.378 RESID 96 (A): CA 55.120 55.120 55.336 -0.216 RESID 96 (A): CB 19.686 19.686 18.314 1.372 RESID 96 (A): H 8.106 8.106 8.428 -0.322 RESID 97 (K): N 115.846 115.846 117.987 -2.141 RESID 97 (K): HA 3.800 3.800 4.057 -0.257 RESID 97 (K): C 179.711 179.711 178.837 0.874 RESID 97 (K): CA 60.226 60.226 58.870 1.356 RESID 97 (K): CB 32.563 32.563 32.383 0.180 RESID 97 (K): H 8.240 8.240 8.046 0.194 RESID 98 (E): N 117.018 117.018 119.148 -2.130 RESID 98 (E): HA 4.140 4.140 4.155 -0.015 RESID 98 (E): C 177.313 177.313 178.417 -1.104 RESID 98 (E): CA 58.099 58.099 58.586 -0.487 RESID 98 (E): CB 29.918 29.918 30.222 -0.304 RESID 98 (E): H 7.500 7.500 7.982 -0.482 RESID 99 (M): N 114.669 114.669 116.105 -1.436 RESID 99 (M): HA 4.520 4.520 4.458 0.062 RESID 99 (M): C 175.909 175.909 176.768 -0.859 RESID 99 (M): CA 55.049 55.049 57.349 -2.300 RESID 99 (M): CB 33.716 33.716 33.721 -0.005 RESID 99 (M): H 7.380 7.380 8.292 -0.912 RESID 100 (V): N 119.167 119.167 121.137 -1.970 RESID 100 (V): HA 3.250 3.250 3.561 -0.311 RESID 100 (V): C 177.038 177.038 176.348 0.690 RESID 100 (V): CA 65.916 65.916 65.152 0.764 RESID 100 (V): CB 31.410 31.410 31.963 -0.553 RESID 100 (V): H 7.060 7.060 7.940 -0.880 RESID 101 (G): N 116.705 116.705 115.204 1.501 RESID 101 (G): C 174.750 174.750 174.130 0.620 RESID 101 (G): CA 44.431 44.431 44.754 -0.323 RESID 101 (G): H 8.971 8.971 8.162 0.809 RESID 102 (Q): N 120.004 120.004 119.360 0.644 RESID 102 (Q): HA 4.208 4.208 4.398 -0.190 RESID 102 (Q): C 174.994 174.994 174.664 0.330 RESID 102 (Q): CA 56.663 56.663 55.994 0.669 RESID 102 (Q): CB 29.000 29.000 29.816 -0.816 RESID 102 (Q): H 8.120 8.120 8.209 -0.089 RESID 103 (K): N 120.534 120.534 121.160 -0.626 RESID 103 (K): HA 5.220 5.220 5.201 0.019 RESID 103 (K): C 176.733 176.733 175.937 0.796 RESID 103 (K): CA 54.642 54.642 54.975 -0.334 RESID 103 (K): CB 34.196 34.196 35.700 -1.504 RESID 103 (K): H 8.343 8.343 8.403 -0.060 RESID 104 (M): N 119.872 119.872 121.480 -1.608 RESID 104 (M): HA 4.710 4.710 4.810 -0.100 RESID 104 (M): C 174.231 174.231 174.447 -0.216 RESID 104 (M): CA 54.276 54.276 55.145 -0.869 RESID 104 (M): CB 36.695 36.695 36.904 -0.209 RESID 104 (M): H 8.544 8.544 8.500 0.044 RESID 105 (K): N 121.148 121.148 122.548 -1.400 RESID 105 (K): HA 4.370 4.370 4.585 -0.215 RESID 105 (K): C 175.517 175.517 176.865 -1.348 RESID 105 (K): CA 57.000 57.000 55.738 1.262 RESID 105 (K): CB 32.851 32.851 34.704 -1.853 RESID 105 (K): H 8.330 8.330 8.453 -0.123 RESID 106 (Y): CA 59.647 59.647 59.821 -0.174 RESID 106 (Y): CB 38.086 38.086 37.525 0.561 RESID 107 (S): N 114.669 114.669 116.405 -1.736 RESID 107 (S): HA 4.507 4.507 4.489 0.018 RESID 107 (S): C 178.002 178.002 174.545 3.457 RESID 107 (S): CA 55.552 55.552 58.138 -2.586 RESID 107 (S): CB 74.790 74.790 64.027 10.763 RESID 107 (S): H 8.290 8.290 8.135 0.155 RESID 108 (I): HA 4.221 4.221 4.113 0.108 RESID 108 (I): CA 60.800 60.800 61.286 -0.486 RESID 108 (I): CB 38.400 38.400 38.482 -0.082 RESID 109 (V): HA 4.130 4.130 3.822 0.308 RESID 109 (V): CA 62.670 62.670 65.150 -2.480 RESID 109 (V): CB 32.530 32.530 31.641 0.889 RESID 110 (S): HA 4.360 4.360 4.156 0.204 RESID 110 (S): C 174.079 174.079 176.598 -2.519 RESID 110 (S): CA 58.670 58.670 61.204 -2.534 RESID 110 (S): CB 63.736 63.736 62.476 1.260 RESID 110 (S): H 8.130 8.130 8.252 -0.122 RESID 111 (R): N 121.671 121.671 122.712 -1.041 RESID 111 (R): HA 4.250 4.250 4.085 0.165 RESID 111 (R): C 175.391 175.391 178.169 -2.778 RESID 111 (R): CA 56.237 56.237 58.250 -2.013 RESID 111 (R): CB 30.687 30.687 29.547 1.140 RESID 111 (R): H 8.239 8.239 7.667 0.572 RESID 112 (N): N 121.899 121.899 119.293 2.606 RESID 112 (N): HA 4.790 4.790 4.526 0.264 RESID 112 (N): C 175.526 175.526 177.372 -1.846 RESID 112 (N): CA 55.705 55.705 57.007 -1.302 RESID 112 (N): CB 38.328 38.328 38.314 0.014 RESID 112 (N): H 8.110 8.110 8.532 -0.422 RESID 113 (C): HA 4.488 4.488 4.340 0.148 RESID 113 (C): C 176.337 176.337 176.881 -0.544 RESID 113 (C): CA 61.609 61.609 64.166 -2.557 RESID 113 (C): CB 27.200 27.200 27.921 -0.720 RESID 113 (C): H 7.120 7.120 7.914 -0.794 RESID 114 (E): N 124.923 124.923 120.318 4.605 RESID 114 (E): HA 3.448 3.448 3.939 -0.491 RESID 114 (E): C 177.862 177.862 179.208 -1.346 RESID 114 (E): CA 58.577 58.577 59.909 -1.332 RESID 114 (E): CB 30.110 30.110 29.603 0.507 RESID 114 (E): H 7.780 7.780 8.353 -0.573 RESID 115 (H): N 119.320 119.320 119.498 -0.178 RESID 115 (H): HA 4.370 4.370 4.320 0.050 RESID 115 (H): C 177.161 177.161 177.559 -0.398 RESID 115 (H): CA 58.600 58.600 58.301 0.299 RESID 115 (H): CB 30.400 30.400 30.063 0.337 RESID 115 (H): H 8.047 8.047 8.809 -0.762 RESID 116 (F): N 117.150 117.150 121.698 -4.548 RESID 116 (F): HA 4.350 4.350 4.159 0.191 RESID 116 (F): CA 61.077 61.077 61.412 -0.335 RESID 116 (F): CB 39.700 39.700 39.042 0.658 RESID 116 (F): H 8.164 8.164 8.144 0.020 RESID 117 (V): N 108.248 108.248 114.482 -6.234 RESID 117 (V): HA 3.850 3.850 3.108 0.742 RESID 117 (V): C 177.984 177.984 177.533 0.451 RESID 117 (V): CA 64.427 64.427 65.219 -0.792 RESID 117 (V): CB 30.398 30.398 30.625 -0.227 RESID 117 (V): H 7.142 7.142 7.973 -0.831 RESID 118 (T): N 117.385 117.385 118.036 -0.651 RESID 118 (T): HA 4.030 4.030 3.977 0.053 RESID 118 (T): C 178.253 178.253 176.749 1.504 RESID 118 (T): CA 66.714 66.714 66.807 -0.093 RESID 118 (T): CB 68.271 68.271 68.571 -0.300 RESID 118 (T): H 8.435 8.435 8.336 0.099 RESID 119 (Q): N 121.710 121.710 120.226 1.484 RESID 119 (Q): HA 3.890 3.890 4.037 -0.147 RESID 119 (Q): CA 58.849 58.849 58.365 0.484 RESID 119 (Q): CB 27.730 27.730 28.355 -0.625 RESID 119 (Q): H 8.063 8.063 7.975 0.088 RESID 120 (L): N 117.995 117.995 117.591 0.404 RESID 120 (L): HA 3.840 3.840 4.057 -0.217 RESID 120 (L): C 178.351 178.351 178.653 -0.302 RESID 120 (L): CA 57.360 57.360 57.222 0.138 RESID 120 (L): CB 42.076 42.076 42.226 -0.150 RESID 120 (L): H 6.858 6.858 7.363 -0.505 RESID 121 (R): N 117.193 117.193 117.115 0.078 RESID 121 (R): HA 3.920 3.920 4.112 -0.192 RESID 121 (R): C 175.330 175.330 178.022 -2.692 RESID 121 (R): CA 59.200 59.200 57.282 1.919 RESID 121 (R): CB 30.256 30.256 29.040 1.216 RESID 121 (R): H 7.650 7.650 8.047 -0.397 RESID 122 (Y): N 111.968 111.968 122.553 -10.585 RESID 122 (Y): HA 4.640 4.640 4.195 0.445 RESID 122 (Y): C 176.794 176.794 178.049 -1.255 RESID 122 (Y): CA 58.577 58.577 60.955 -2.378 RESID 122 (Y): CB 39.674 39.674 38.281 1.393 RESID 122 (Y): H 8.110 8.110 7.848 0.262 RESID 123 (G): N 109.613 109.613 105.753 3.860 RESID 123 (G): C 172.370 172.370 175.051 -2.681 RESID 123 (G): CA 45.016 45.016 46.642 -1.626 RESID 123 (G): H 7.970 7.970 8.504 -0.534 RESID 124 (K): N 118.288 118.288 117.294 0.994 RESID 124 (K): HA 4.340 4.340 4.485 -0.145 RESID 124 (K): C 174.514 174.514 175.022 -0.508 RESID 124 (K): CA 55.440 55.440 55.095 0.345 RESID 124 (K): CB 33.908 33.908 32.987 0.921 RESID 124 (K): H 7.540 7.540 7.463 0.077 N HA C CA CB H RESID 7 (E): 3.030 0.158 0.261 -1.998 0.264 -0.154 RESID 8 (P): ----- 0.078 ----- -0.348 -0.516 ----- RESID 9 (K): -0.464 0.273 -0.923 0.714 -0.415 1.185 RESID 10 (P): ----- -0.904 ----- 1.179 -0.324 ----- RESID 11 (G): -1.263 ----- -1.065 -0.329 ----- 0.220 RESID 12 (D): 1.171 -0.413 1.547 3.126 -1.438 0.270 RESID 13 (L): 2.932 -0.664 0.404 0.643 -4.116 0.735 RESID 14 (I): 2.719 -0.413 -3.006 -2.271 -2.615 -0.075 RESID 15 (E): 4.346 -1.718 -1.613 -0.976 0.074 -0.606 RESID 16 (I): 1.781 -0.633 0.299 0.373 -1.137 -0.584 RESID 17 (F): -0.913 -0.144 -0.207 0.525 0.833 -0.846 RESID 18 (R): 2.107 0.568 -1.294 -3.621 -0.109 -0.381 RESID 19 (L): 10.265 -0.142 0.877 1.812 -0.506 0.106 RESID 20 (G): 8.427 ----- -1.243 0.253 ----- 0.576 RESID 21 (Y): -5.830 0.427 -3.434 -2.793 -0.805 -0.893 RESID 22 (E): 1.156 1.287 0.773 -0.581 4.756 -0.085 RESID 23 (H): 2.779 0.622 -2.568 -0.591 1.415 0.309 RESID 24 (W): 3.490 0.150 -1.116 -1.111 1.629 -2.090 RESID 25 (A): -0.514 -0.856 -2.007 -0.718 -0.436 -0.131 RESID 26 (L): 0.252 0.039 0.676 0.574 -0.142 -0.218 RESID 27 (Y): -1.081 0.018 0.260 1.829 0.787 0.881 RESID 28 (I): -2.804 0.428 -0.083 -0.499 0.826 0.644 RESID 29 (G): ----- ----- ----- -0.616 ----- -0.066 RESID 30 (D): ----- 0.050 -52.356 0.495 0.084 ----- RESID 31 (G): 11.658 ----- 1.301 -0.176 ----- -0.231 RESID 32 (Y): 4.630 -0.410 1.581 3.126 1.434 0.358 RESID 33 (V): -4.180 0.255 0.130 -1.395 -0.962 0.061 RESID 34 (I): -2.310 0.237 -0.934 0.849 1.717 0.280 RESID 35 (H): 1.891 -0.325 -2.080 -0.443 1.702 0.031 RESID 36 (L): 1.106 -0.475 -1.613 0.834 -2.319 1.083 RESID 37 (A): -2.053 -0.590 -0.414 0.347 0.510 -0.942 RESID 39 (P): ----- 0.160 ----- -0.843 0.128 ----- RESID 41 (E): ----- 0.358 ----- -2.897 1.788 ----- RESID 42 (Y): ----- 0.074 ----- ----- ----- ----- RESID 43 (P): ----- -0.015 ----- 0.149 0.331 ----- RESID 44 (G): -2.108 ----- -0.527 -0.028 ----- -0.411 RESID 45 (A): 1.344 0.229 -4.348 -1.251 0.546 1.304 RESID 46 (G): 1.949 ----- -0.801 -0.096 ----- 0.996 RESID 47 (S): ----- ----- 2.179 2.322 11.649 ----- RESID 48 (S): -6.424 0.011 2.056 -7.661 5.583 -1.047 RESID 49 (S): ----- 0.111 -0.317 -2.229 0.177 ----- RESID 50 (V): 1.198 -0.080 0.077 -1.391 -0.792 -0.017 RESID 51 (F): ----- -0.173 ----- 0.274 -0.400 ----- RESID 52 (S): 1.149 0.218 -1.245 -2.629 1.062 -0.375 RESID 53 (V): 2.276 0.207 -0.826 -0.748 0.766 0.406 RESID 54 (L): 5.022 0.806 2.235 -1.260 2.161 0.401 RESID 55 (S): 1.465 -0.151 ----- 0.879 -1.073 0.249 RESID 56 (N): ----- 0.002 1.502 -0.010 -1.670 ----- RESID 57 (S): -1.370 0.194 -1.140 -0.677 0.903 -0.536 RESID 58 (A): 1.444 -0.117 -1.700 -0.618 2.190 -0.027 RESID 59 (E): 0.954 -0.114 0.999 -0.821 -0.228 -0.529 RESID 60 (V): -1.230 0.021 1.276 -0.123 -0.943 -0.498 RESID 61 (K): 2.327 0.210 -0.141 1.439 1.339 0.219 RESID 62 (R): 2.901 0.179 1.201 -0.797 -0.827 0.298 RESID 63 (E): 2.171 0.286 0.453 -0.672 4.035 -0.332 RESID 64 (R): 2.059 -0.580 0.080 0.195 -1.510 0.365 RESID 65 (L): -1.101 -0.451 -0.214 0.050 -0.591 0.229 RESID 66 (E): -1.378 -0.072 0.111 0.339 0.749 0.702 RESID 67 (D): -1.708 -0.001 ----- 0.173 -0.144 -0.607 RESID 68 (V): 2.839 -0.112 0.036 0.177 -0.009 -0.387 RESID 69 (V): 3.971 -0.646 1.012 2.970 1.649 0.014 RESID 70 (G): -3.332 ----- 0.680 0.704 ----- -0.530 RESID 71 (G): 3.681 ----- 0.684 0.493 ----- 0.516 RESID 72 (C): -0.145 -0.290 0.250 2.302 -1.276 -0.337 RESID 73 (C): -1.468 -0.223 -0.089 0.509 -1.493 -0.030 RESID 74 (Y): 0.169 -0.095 -0.919 -1.633 1.143 -0.228 RESID 75 (R): -2.665 -0.114 0.125 -0.298 -2.465 -0.043 RESID 76 (V): 1.473 0.056 1.896 0.061 0.129 -0.518 RESID 77 (N): -0.125 -0.162 0.011 -1.485 -3.344 0.328 RESID 78 (N): 0.862 0.477 3.016 -0.808 -2.126 0.100 RESID 79 (S): 1.091 0.245 ----- 0.913 -0.161 -0.414 RESID 80 (L): 1.199 0.486 -0.478 -1.299 -0.240 0.275 RESID 81 (D): 1.107 0.789 -0.737 -0.940 -0.540 0.589 RESID 82 (H): ----- -0.019 -1.703 1.472 0.718 ----- RESID 83 (E): 0.785 0.111 -1.760 -0.973 2.834 -0.143 RESID 84 (Y): 5.187 -0.010 -2.034 -3.006 2.387 0.485 RESID 85 (Q): -2.514 -0.099 0.428 -0.023 -0.364 0.361 RESID 86 (P): ----- -0.015 0.272 -0.820 -0.397 ----- RESID 87 (R): 3.332 0.171 ----- -0.249 0.265 0.148 RESID 88 (P): ----- -0.179 ----- 0.669 0.739 ----- RESID 89 (V): -0.032 -0.097 -0.512 0.777 -0.113 0.926 RESID 90 (E): -1.984 -0.023 1.270 0.487 0.719 0.621 RESID 91 (V): -1.333 0.063 0.339 -1.484 0.449 -0.269 RESID 92 (I): 0.550 -0.531 -0.923 3.388 1.912 -0.148 RESID 93 (I): -5.182 -0.005 -0.214 -1.061 -0.489 -0.026 RESID 94 (S): -0.981 -0.052 0.211 -0.143 ----- -0.516 RESID 95 (S): -1.463 0.108 0.701 -0.324 0.102 0.102 RESID 96 (A): ----- 0.063 0.378 -0.216 1.372 -0.322 RESID 97 (K): -2.141 -0.257 0.874 1.356 0.180 0.194 RESID 98 (E): -2.130 -0.015 -1.104 -0.487 -0.304 -0.482 RESID 99 (M): -1.436 0.062 -0.859 -2.300 -0.005 -0.912 RESID 100 (V): -1.970 -0.311 0.690 0.764 -0.553 -0.880 RESID 101 (G): 1.501 ----- 0.620 -0.323 ----- 0.809 RESID 102 (Q): 0.644 -0.190 0.330 0.669 -0.816 -0.089 RESID 103 (K): -0.626 0.019 0.796 -0.334 -1.504 -0.060 RESID 104 (M): -1.608 -0.100 -0.216 -0.869 -0.209 0.044 RESID 105 (K): -1.400 -0.215 -1.348 1.262 -1.853 -0.123 RESID 106 (Y): ----- ----- ----- -0.174 0.561 ----- RESID 107 (S): -1.736 0.018 3.457 -2.586 10.763 0.155 RESID 108 (I): ----- 0.108 ----- -0.486 -0.082 ----- RESID 109 (V): ----- 0.308 ----- -2.480 0.889 ----- RESID 110 (S): ----- 0.204 -2.519 -2.534 1.260 -0.122 RESID 111 (R): -1.041 0.165 -2.778 -2.013 1.140 0.572 RESID 112 (N): 2.606 0.264 -1.846 -1.302 0.014 -0.422 RESID 113 (C): ----- 0.148 -0.544 -2.557 -0.720 -0.794 RESID 114 (E): 4.605 -0.491 -1.346 -1.332 0.507 -0.573 RESID 115 (H): -0.178 0.050 -0.398 0.299 0.337 -0.762 RESID 116 (F): -4.548 0.191 ----- -0.335 0.658 0.020 RESID 117 (V): -6.234 0.742 0.451 -0.792 -0.227 -0.831 RESID 118 (T): -0.651 0.053 1.504 -0.093 -0.300 0.099 RESID 119 (Q): 1.484 -0.147 ----- 0.484 -0.625 0.088 RESID 120 (L): 0.404 -0.217 -0.302 0.138 -0.150 -0.505 RESID 121 (R): 0.078 -0.192 -2.692 1.919 1.216 -0.397 RESID 122 (Y): -10.585 0.445 -1.255 -2.378 1.393 0.262 RESID 123 (G): 3.860 ----- -2.681 -1.626 ----- -0.534 RESID 124 (K): 0.994 -0.145 -0.508 0.345 0.921 0.077 DATA CS_STAT_INFO N RMS: 3.241 ppm Count: 95 Average Difference: -0.402 +/- 3.234 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 122 Average Difference: -0.030 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 5.470 ppm Count: 98 Average Difference: 0.782 +/- 5.442 ppm DATA CS_STAT_INFO CA RMS: 1.541 ppm Count: 116 Average Difference: 0.326 +/- 1.512 ppm DATA CS_STAT_INFO CB RMS: 2.114 ppm Count: 105 Average Difference: -0.362 +/- 2.092 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 99 Average Difference: 0.044 +/- 0.547 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 6 (Q): HA 4.299 4.299 4.242 0.057 RESID 6 (Q): CA 55.174 55.174 55.095 0.079 RESID 6 (Q): CB 29.776 29.776 30.186 -0.410 RESID 7 (E): N 124.232 124.232 120.749 3.483 RESID 7 (E): HA 4.497 4.497 4.607 -0.110 RESID 7 (E): C 174.079 174.079 174.646 -0.567 RESID 7 (E): CA 53.950 53.950 53.857 0.093 RESID 7 (E): CB 29.912 29.912 30.510 -0.598 RESID 7 (E): H 8.346 8.346 8.506 -0.160 RESID 8 (P): HA 4.360 4.360 4.360 -0.000 RESID 8 (P): CA 62.398 62.398 62.793 -0.395 RESID 8 (P): CB 31.400 31.400 32.290 -0.890 RESID 9 (K): N 122.291 122.291 116.878 5.413 RESID 9 (K): HA 4.886 4.886 4.184 0.702 RESID 9 (K): C 174.180 174.180 174.008 0.172 RESID 9 (K): CA 53.070 53.070 53.245 -0.175 RESID 9 (K): CB 32.224 32.224 32.244 -0.020 RESID 9 (K): H 9.360 9.360 7.511 1.849 RESID 10 (P): HA 3.910 3.910 4.808 -0.898 RESID 10 (P): CA 64.534 64.534 63.572 0.961 RESID 10 (P): CB 31.263 31.263 31.903 -0.640 RESID 11 (G): N 112.911 112.911 112.293 0.618 RESID 11 (G): C 172.156 172.156 173.519 -1.363 RESID 11 (G): CA 44.963 44.963 45.164 -0.201 RESID 11 (G): H 9.370 9.370 8.686 0.684 RESID 12 (D): N 120.534 120.534 121.093 -0.559 RESID 12 (D): HA 4.870 4.870 5.212 -0.342 RESID 12 (D): C 175.879 175.879 174.601 1.278 RESID 12 (D): CA 55.120 55.120 53.699 1.421 RESID 12 (D): CB 42.845 42.845 43.989 -1.144 RESID 12 (D): H 8.280 8.280 7.439 0.841 RESID 13 (L): N 119.585 119.585 116.268 3.317 RESID 13 (L): HA 4.968 4.968 5.568 -0.600 RESID 13 (L): C 176.156 176.156 175.804 0.352 RESID 13 (L): CA 53.900 53.900 53.383 0.517 RESID 13 (L): CB 41.246 41.246 44.884 -3.638 RESID 13 (L): H 9.084 9.084 9.216 -0.132 RESID 14 (I): N 121.397 121.397 118.060 3.337 RESID 14 (I): HA 4.610 4.610 4.925 -0.315 RESID 14 (I): C 172.370 172.370 174.714 -2.344 RESID 14 (I): CA 57.992 57.992 60.611 -2.619 RESID 14 (I): CB 39.097 39.097 41.782 -2.685 RESID 14 (I): H 9.220 9.220 9.181 0.039 RESID 15 (E): N 129.258 129.258 127.574 1.684 RESID 15 (E): HA 3.246 3.246 4.616 -1.370 RESID 15 (E): C 173.896 173.896 175.265 -1.369 RESID 15 (E): CA 54.323 54.323 55.734 -1.411 RESID 15 (E): CB 31.698 31.698 31.357 0.341 RESID 15 (E): H 8.630 8.630 9.248 -0.618 RESID 16 (I): N 125.034 125.034 125.127 -0.093 RESID 16 (I): HA 4.120 4.120 4.702 -0.582 RESID 16 (I): C 175.452 175.452 175.331 0.121 RESID 16 (I): CA 60.500 60.500 57.976 2.524 RESID 16 (I): CB 40.200 40.200 39.631 0.569 RESID 16 (I): H 8.568 8.568 9.256 -0.688 RESID 17 (F): N 126.755 126.755 129.032 -2.277 RESID 17 (F): HA 4.510 4.510 4.783 -0.273 RESID 17 (F): C 175.487 175.487 175.143 0.344 RESID 17 (F): CA 58.939 58.939 56.558 2.381 RESID 17 (F): CB 37.610 37.610 37.893 -0.283 RESID 17 (F): H 8.505 8.505 8.963 -0.458 RESID 18 (R): N 124.386 124.386 123.588 0.798 RESID 18 (R): HA 4.630 4.630 3.993 0.637 RESID 18 (R): C 175.244 175.244 176.175 -0.931 RESID 18 (R): CA 54.482 54.482 58.122 -3.640 RESID 18 (R): CB 30.206 30.206 30.111 0.095 RESID 18 (R): H 7.699 7.699 8.061 -0.362 RESID 19 (L): N 121.271 121.271 118.254 3.017 RESID 19 (L): HA 4.440 4.440 4.410 0.030 RESID 19 (L): C 176.337 176.337 176.287 0.050 RESID 19 (L): CA 56.400 56.400 54.249 2.151 RESID 19 (L): CB 40.296 40.296 42.730 -2.434 RESID 19 (L): H 8.158 8.158 7.228 0.930 RESID 20 (G): N 115.594 115.594 106.609 8.985 RESID 20 (G): C 173.438 173.438 173.216 0.222 RESID 20 (G): CA 45.870 45.870 45.140 0.730 RESID 20 (G): H 8.679 8.679 7.823 0.856 RESID 21 (Y): N 115.815 115.815 117.457 -1.642 RESID 21 (Y): HA 4.760 4.760 4.637 0.123 RESID 21 (Y): C 171.973 171.973 174.189 -2.216 RESID 21 (Y): CA 56.800 56.800 55.826 0.974 RESID 21 (Y): CB 38.520 38.520 40.347 -1.827 RESID 21 (Y): H 7.430 7.430 7.099 0.331 RESID 22 (E): N 116.614 116.614 121.467 -4.853 RESID 22 (E): HA 5.170 5.170 4.594 0.576 RESID 22 (E): C 175.269 175.269 175.655 -0.386 RESID 22 (E): CA 56.190 56.190 57.159 -0.969 RESID 22 (E): CB 32.082 32.082 29.852 2.230 RESID 22 (E): H 8.240 8.240 8.742 -0.502 RESID 23 (H): N 122.075 122.075 122.662 -0.587 RESID 23 (H): HA 5.580 5.580 4.722 0.858 RESID 23 (H): C 172.584 172.584 173.015 -0.431 RESID 23 (H): CA 54.300 54.300 54.849 -0.549 RESID 23 (H): CB 34.388 34.388 33.834 0.554 RESID 23 (H): H 8.945 8.945 8.703 0.242 RESID 24 (W): N 124.449 124.449 123.492 0.957 RESID 24 (W): HA 5.690 5.690 5.573 0.117 RESID 24 (W): C 174.597 174.597 175.506 -0.909 RESID 24 (W): CA 55.705 55.705 56.211 -0.506 RESID 24 (W): CB 33.377 33.377 31.807 1.570 RESID 24 (W): H 6.819 6.819 8.241 -1.422 RESID 25 (A): N 121.132 121.132 120.538 0.594 RESID 25 (A): HA 4.876 4.876 5.400 -0.524 RESID 25 (A): C 173.041 173.041 175.141 -2.100 RESID 25 (A): CA 50.281 50.281 51.268 -0.987 RESID 25 (A): CB 22.953 22.953 23.081 -0.128 RESID 25 (A): H 9.340 9.340 9.292 0.048 RESID 26 (L): N 122.445 122.445 125.016 -2.571 RESID 26 (L): HA 5.260 5.260 4.932 0.328 RESID 26 (L): C 175.848 175.848 175.329 0.519 RESID 26 (L): CA 53.365 53.365 52.870 0.495 RESID 26 (L): CB 45.343 45.343 44.032 1.311 RESID 26 (L): H 8.850 8.850 9.111 -0.261 RESID 27 (Y): N 127.978 127.978 129.452 -1.474 RESID 27 (Y): HA 4.770 4.770 4.729 0.041 RESID 27 (Y): C 175.848 175.848 175.877 -0.029 RESID 27 (Y): CA 59.641 59.641 59.033 0.608 RESID 27 (Y): CB 38.670 38.670 38.361 0.309 RESID 27 (Y): H 9.747 9.747 8.806 0.941 RESID 28 (I): N 119.679 119.679 122.736 -3.057 RESID 28 (I): HA 4.557 4.557 4.466 0.091 RESID 28 (I): C 174.750 174.750 175.433 -0.683 RESID 28 (I): CA 60.519 60.519 61.213 -0.694 RESID 28 (I): CB 38.900 38.900 38.973 -0.073 RESID 28 (I): H 8.207 8.207 8.238 -0.031 RESID 29 (G): CA 44.000 44.000 44.922 -0.923 RESID 29 (G): H 6.600 6.600 7.356 -0.756 RESID 30 (D): HA 4.433 4.433 4.538 -0.105 RESID 30 (D): C 124.898 124.898 176.947 -52.049 RESID 30 (D): CA 55.640 55.640 55.203 0.438 RESID 30 (D): CB 40.253 40.253 40.172 0.081 RESID 31 (G): N 124.953 124.953 113.189 11.764 RESID 31 (G): C 174.597 174.597 173.478 1.119 RESID 31 (G): CA 45.538 45.538 45.365 0.173 RESID 31 (G): H 8.123 8.123 7.896 0.227 RESID 32 (Y): N 120.143 120.143 120.953 -0.810 RESID 32 (Y): HA 4.930 4.930 4.900 0.030 RESID 32 (Y): C 174.689 174.689 174.964 -0.275 RESID 32 (Y): CA 58.737 58.737 58.181 0.556 RESID 32 (Y): CB 42.026 42.026 39.752 2.274 RESID 32 (Y): H 7.840 7.840 7.305 0.535 RESID 33 (V): N 110.190 110.190 116.541 -6.351 RESID 33 (V): HA 5.460 5.460 5.192 0.268 RESID 33 (V): C 174.689 174.689 174.539 0.150 RESID 33 (V): CA 57.301 57.301 59.752 -2.451 RESID 33 (V): CB 35.157 35.157 36.020 -0.863 RESID 33 (V): H 9.250 9.250 9.348 -0.098 RESID 34 (I): N 119.366 119.366 122.607 -3.241 RESID 34 (I): HA 5.576 5.576 5.277 0.299 RESID 34 (I): C 174.666 174.666 175.434 -0.768 RESID 34 (I): CA 60.173 60.173 59.368 0.805 RESID 34 (I): CB 41.065 41.065 38.669 2.396 RESID 34 (I): H 9.086 9.086 8.939 0.147 RESID 35 (H): N 123.066 123.066 122.522 0.544 RESID 35 (H): HA 5.150 5.150 5.291 -0.141 RESID 35 (H): C 170.661 170.661 172.705 -2.044 RESID 35 (H): CA 54.110 54.110 54.387 -0.277 RESID 35 (H): CB 34.940 34.940 33.050 1.890 RESID 35 (H): H 9.120 9.120 9.139 -0.019 RESID 36 (L): N 123.412 123.412 121.768 1.644 RESID 36 (L): HA 4.130 4.130 4.246 -0.116 RESID 36 (L): C 172.919 172.919 175.532 -2.613 RESID 36 (L): CA 53.844 53.844 54.143 -0.299 RESID 36 (L): CB 41.876 41.876 43.830 -1.954 RESID 36 (L): H 8.970 8.970 8.353 0.617 RESID 37 (A): N 129.220 129.220 129.288 -0.068 RESID 37 (A): HA 4.380 4.380 4.829 -0.449 RESID 37 (A): C 174.536 174.536 175.092 -0.556 RESID 37 (A): CA 49.536 49.536 48.558 0.978 RESID 37 (A): CB 19.500 19.500 18.607 0.893 RESID 37 (A): H 8.106 8.106 8.632 -0.526 RESID 39 (P): HA 4.390 4.390 4.879 -0.489 RESID 39 (P): CA 63.000 63.000 63.885 -0.885 RESID 39 (P): CB 32.000 32.000 32.108 -0.109 RESID 41 (E): HA 4.270 4.270 4.345 -0.075 RESID 41 (E): CA 56.245 56.245 55.943 0.302 RESID 41 (E): CB 30.514 30.514 29.848 0.666 RESID 42 (Y): HA 4.799 4.799 4.486 0.313 RESID 43 (P): HA 4.420 4.420 4.614 -0.194 RESID 43 (P): CA 63.480 63.480 61.907 1.573 RESID 43 (P): CB 31.800 31.800 32.686 -0.886 RESID 44 (G): N 109.025 109.025 107.702 1.323 RESID 44 (G): C 173.926 173.926 174.003 -0.077 RESID 44 (G): CA 45.069 45.069 44.354 0.715 RESID 44 (G): H 8.020 8.020 8.574 -0.554 RESID 45 (A): N 123.500 123.500 123.100 0.400 RESID 45 (A): HA 4.327 4.327 4.252 0.075 RESID 45 (A): C 173.962 173.962 178.681 -4.719 RESID 45 (A): CA 52.800 52.800 53.044 -0.244 RESID 45 (A): CB 19.470 19.470 19.233 0.236 RESID 45 (A): H 8.100 8.100 7.388 0.712 RESID 46 (G): N 108.126 108.126 110.154 -2.028 RESID 46 (G): C 174.292 174.292 175.038 -0.746 RESID 46 (G): CA 45.293 45.293 44.977 0.316 RESID 46 (G): H 8.420 8.420 8.789 -0.369 RESID 47 (S): C 178.417 178.417 176.143 2.274 RESID 47 (S): CA 59.694 59.694 57.840 1.854 RESID 47 (S): CB 75.808 75.808 64.194 11.614 RESID 48 (S): N 117.944 117.944 119.238 -1.294 RESID 48 (S): HA 4.267 4.267 4.232 0.035 RESID 48 (S): C 178.417 178.417 175.449 2.968 RESID 48 (S): CA 53.259 53.259 60.488 -7.229 RESID 48 (S): CB 68.612 68.612 63.011 5.601 RESID 48 (S): H 8.074 8.074 8.858 -0.784 RESID 49 (S): HA 4.456 4.456 4.581 -0.125 RESID 49 (S): C 174.628 174.628 174.664 -0.036 RESID 49 (S): CA 58.530 58.530 58.824 -0.294 RESID 49 (S): CB 63.582 63.582 63.528 0.054 RESID 50 (V): N 120.507 120.507 114.651 5.856 RESID 50 (V): HA 4.059 4.059 4.481 -0.422 RESID 50 (V): C 175.818 175.818 174.159 1.659 RESID 50 (V): CA 62.700 62.700 60.684 2.016 RESID 50 (V): CB 32.416 32.416 34.431 -2.015 RESID 50 (V): H 7.924 7.924 7.741 0.183 RESID 51 (F): HA 4.630 4.630 4.831 -0.201 RESID 51 (F): CA 57.939 57.939 57.922 0.017 RESID 51 (F): CB 39.470 39.470 39.102 0.368 RESID 52 (S): N 116.798 116.798 119.079 -2.281 RESID 52 (S): HA 4.436 4.436 4.493 -0.057 RESID 52 (S): C 174.445 174.445 172.564 1.881 RESID 52 (S): CA 58.311 58.311 58.461 -0.150 RESID 52 (S): CB 63.889 63.889 63.634 0.255 RESID 52 (S): H 8.029 8.029 7.200 0.829 RESID 53 (V): N 120.917 120.917 121.208 -0.291 RESID 53 (V): HA 4.093 4.093 4.239 -0.146 RESID 53 (V): C 176.184 176.184 174.177 2.007 RESID 53 (V): CA 62.725 62.725 61.401 1.324 RESID 53 (V): CB 32.416 32.416 34.327 -1.911 RESID 53 (V): H 8.013 8.013 8.232 -0.219 RESID 54 (L): N 123.756 123.756 125.949 -2.193 RESID 54 (L): HA 4.380 4.380 4.798 -0.418 RESID 54 (L): C 177.313 177.313 175.243 2.070 RESID 54 (L): CA 55.287 55.287 54.373 0.914 RESID 54 (L): CB 42.172 42.172 44.089 -1.917 RESID 54 (L): H 8.118 8.118 8.533 -0.415 RESID 55 (S): N 115.595 115.595 115.003 0.592 RESID 55 (S): HA 4.467 4.467 4.726 -0.259 RESID 55 (S): CA 58.365 58.365 57.264 1.101 RESID 55 (S): CB 63.793 63.793 64.696 -0.903 RESID 55 (S): H 8.113 8.113 8.401 -0.288 RESID 56 (N): HA 4.900 4.900 4.453 0.447 RESID 56 (N): C 174.781 174.781 175.293 -0.512 RESID 56 (N): CA 52.900 52.900 55.644 -2.744 RESID 56 (N): CB 39.200 39.200 37.729 1.471 RESID 57 (S): N 115.099 115.099 117.124 -2.025 RESID 57 (S): HA 4.710 4.710 4.416 0.294 RESID 57 (S): C 172.919 172.919 173.059 -0.140 RESID 57 (S): CA 58.311 58.311 59.739 -1.428 RESID 57 (S): CB 64.754 64.754 64.455 0.299 RESID 57 (S): H 8.090 8.090 8.005 0.085 RESID 58 (A): N 125.210 125.210 120.568 4.642 RESID 58 (A): HA 4.513 4.513 5.194 -0.681 RESID 58 (A): C 174.658 174.658 175.345 -0.687 RESID 58 (A): CA 51.079 51.079 50.886 0.193 RESID 58 (A): CB 22.377 22.377 23.331 -0.954 RESID 58 (A): H 8.550 8.550 8.517 0.033 RESID 59 (E): N 120.283 120.283 120.323 -0.040 RESID 59 (E): HA 5.033 5.033 5.126 -0.093 RESID 59 (E): C 176.123 176.123 174.845 1.278 RESID 59 (E): CA 53.884 53.884 55.307 -1.423 RESID 59 (E): CB 34.292 34.292 34.448 -0.156 RESID 59 (E): H 8.145 8.145 8.266 -0.121 RESID 60 (V): N 125.217 125.217 126.620 -1.403 RESID 60 (V): HA 4.330 4.330 4.078 0.252 RESID 60 (V): C 176.733 176.733 174.860 1.873 RESID 60 (V): CA 62.678 62.678 62.949 -0.271 RESID 60 (V): CB 30.670 30.670 32.141 -1.471 RESID 60 (V): H 8.509 8.509 8.964 -0.455 RESID 61 (K): N 129.209 129.209 127.373 1.836 RESID 61 (K): HA 4.900 4.900 4.661 0.239 RESID 61 (K): C 174.109 174.109 174.124 -0.015 RESID 61 (K): CA 55.392 55.392 54.036 1.356 RESID 61 (K): CB 37.944 37.944 36.473 1.471 RESID 61 (K): H 9.070 9.070 8.800 0.270 RESID 62 (R): N 123.674 123.674 122.907 0.767 RESID 62 (R): HA 5.690 5.690 5.137 0.553 RESID 62 (R): C 175.757 175.757 175.940 -0.183 RESID 62 (R): CA 54.323 54.323 55.607 -1.284 RESID 62 (R): CB 32.082 32.082 31.985 0.097 RESID 62 (R): H 8.811 8.811 8.615 0.196 RESID 63 (E): N 124.876 124.876 125.838 -0.962 RESID 63 (E): HA 4.990 4.990 4.673 0.317 RESID 63 (E): C 174.536 174.536 174.142 0.394 RESID 63 (E): CA 54.754 54.754 55.046 -0.292 RESID 63 (E): CB 36.983 36.983 33.509 3.474 RESID 63 (E): H 8.985 8.985 9.157 -0.172 RESID 64 (R): N 121.803 121.803 121.036 0.767 RESID 64 (R): HA 3.937 3.937 4.684 -0.747 RESID 64 (R): C 177.801 177.801 177.411 0.390 RESID 64 (R): CA 56.822 56.822 55.699 1.123 RESID 64 (R): CB 29.488 29.488 30.802 -1.314 RESID 64 (R): H 9.280 9.280 8.647 0.633 RESID 65 (L): N 124.627 124.627 126.148 -1.521 RESID 65 (L): HA 3.560 3.560 3.820 -0.260 RESID 65 (L): C 177.649 177.649 177.564 0.085 RESID 65 (L): CA 58.950 58.950 58.613 0.337 RESID 65 (L): CB 41.595 41.595 42.002 -0.406 RESID 65 (L): H 8.840 8.840 8.767 0.073 RESID 66 (E): N 115.380 115.380 116.648 -1.268 RESID 66 (E): HA 3.840 3.840 3.743 0.097 RESID 66 (E): C 178.534 178.534 178.595 -0.061 RESID 66 (E): CA 59.481 59.481 59.352 0.129 RESID 66 (E): CB 29.103 29.103 28.639 0.464 RESID 66 (E): H 9.411 9.411 8.609 0.802 RESID 67 (D): N 118.581 118.581 120.038 -1.457 RESID 67 (D): HA 4.460 4.460 4.476 -0.016 RESID 67 (D): CA 56.503 56.503 56.627 -0.124 RESID 67 (D): CB 40.592 40.592 41.082 -0.490 RESID 67 (D): H 6.829 6.829 7.600 -0.771 RESID 68 (V): N 119.976 119.976 120.599 -0.623 RESID 68 (V): HA 3.640 3.640 3.526 0.114 RESID 68 (V): C 177.618 177.618 178.200 -0.582 RESID 68 (V): CA 65.070 65.070 66.167 -1.097 RESID 68 (V): CB 32.082 32.082 31.444 0.638 RESID 68 (V): H 7.410 7.410 8.020 -0.610 RESID 69 (V): N 116.944 116.944 118.672 -1.728 RESID 69 (V): HA 3.520 3.520 3.743 -0.223 RESID 69 (V): C 178.412 178.412 177.247 1.165 RESID 69 (V): CA 65.337 65.337 64.835 0.502 RESID 69 (V): CB 32.036 32.036 31.736 0.300 RESID 69 (V): H 8.270 8.270 8.522 -0.252 RESID 70 (G): N 107.728 107.728 107.804 -0.076 RESID 70 (G): C 175.604 175.604 175.160 0.444 RESID 70 (G): CA 47.409 47.409 46.223 1.186 RESID 70 (G): H 7.410 7.410 8.097 -0.687 RESID 71 (G): N 110.879 110.879 106.944 3.935 RESID 71 (G): C 174.597 174.597 175.524 -0.927 RESID 71 (G): CA 45.176 45.176 44.705 0.471 RESID 71 (G): H 8.850 8.850 8.478 0.372 RESID 72 (C): N 118.581 118.581 118.497 0.084 RESID 72 (C): HA 4.510 4.510 4.494 0.016 RESID 72 (C): C 174.262 174.262 175.225 -0.963 RESID 72 (C): CA 60.013 60.013 59.242 0.771 RESID 72 (C): CB 29.295 29.295 29.059 0.236 RESID 72 (C): H 7.643 7.643 7.794 -0.151 RESID 73 (C): N 120.200 120.200 121.297 -1.097 RESID 73 (C): HA 4.534 4.534 4.588 -0.054 RESID 73 (C): C 173.377 173.377 173.571 -0.194 RESID 73 (C): CA 59.588 59.588 59.866 -0.278 RESID 73 (C): CB 28.046 28.046 28.356 -0.310 RESID 73 (C): H 9.000 9.000 8.777 0.223 RESID 74 (Y): N 119.073 119.073 118.472 0.601 RESID 74 (Y): HA 5.590 5.590 5.587 0.003 RESID 74 (Y): C 173.177 173.177 173.805 -0.628 RESID 74 (Y): CA 55.286 55.286 55.790 -0.504 RESID 74 (Y): CB 41.876 41.876 41.393 0.483 RESID 74 (Y): H 8.145 8.145 8.150 -0.005 RESID 75 (R): N 115.555 115.555 120.397 -4.842 RESID 75 (R): HA 4.630 4.630 4.538 0.092 RESID 75 (R): C 174.323 174.323 174.188 0.135 RESID 75 (R): CA 53.850 53.850 54.249 -0.399 RESID 75 (R): CB 33.100 33.100 34.140 -1.040 RESID 75 (R): H 9.010 9.010 9.038 -0.028 RESID 76 (V): N 123.081 123.081 124.671 -1.590 RESID 76 (V): HA 4.559 4.559 4.457 0.102 RESID 76 (V): C 176.794 176.794 175.867 0.927 RESID 76 (V): CA 62.885 62.885 62.693 0.192 RESID 76 (V): CB 32.178 32.178 31.266 0.912 RESID 76 (V): H 8.516 8.516 8.515 0.001 RESID 77 (N): N 125.850 125.850 126.821 -0.971 RESID 77 (N): HA 4.870 4.870 5.031 -0.161 RESID 77 (N): C 173.420 173.420 173.812 -0.392 RESID 77 (N): CA 52.036 52.036 53.294 -1.258 RESID 77 (N): CB 38.520 38.520 40.558 -2.038 RESID 77 (N): H 8.830 8.830 8.808 0.022 RESID 78 (N): N 124.122 124.122 122.308 1.814 RESID 78 (N): HA 5.340 5.340 4.746 0.594 RESID 78 (N): C 178.320 178.320 176.625 1.695 RESID 78 (N): CA 51.974 51.974 52.719 -0.745 RESID 78 (N): CB 37.070 37.070 39.384 -2.314 RESID 78 (N): H 8.674 8.674 9.028 -0.354 RESID 79 (S): N 117.790 117.790 114.180 3.610 RESID 79 (S): HA 4.130 4.130 4.138 -0.008 RESID 79 (S): CA 62.100 62.100 61.206 0.894 RESID 79 (S): CB 63.000 63.000 61.604 1.396 RESID 79 (S): H 8.120 8.120 9.158 -1.038 RESID 80 (L): N 121.409 121.409 120.539 0.870 RESID 80 (L): HA 4.470 4.470 4.364 0.106 RESID 80 (L): C 177.679 177.679 178.242 -0.563 RESID 80 (L): CA 55.759 55.759 54.892 0.867 RESID 80 (L): CB 41.500 41.500 43.078 -1.578 RESID 80 (L): H 7.995 7.995 7.760 0.235 RESID 81 (D): N 121.703 121.703 121.253 0.450 RESID 81 (D): HA 5.126 5.126 4.258 0.868 RESID 81 (D): C 176.794 176.794 177.084 -0.290 RESID 81 (D): CA 56.400 56.400 56.963 -0.563 RESID 81 (D): CB 40.250 40.250 40.608 -0.359 RESID 81 (D): H 8.343 8.343 7.518 0.825 RESID 82 (H): HA 4.460 4.460 4.364 0.096 RESID 82 (H): C 175.269 175.269 176.056 -0.787 RESID 82 (H): CA 57.900 57.900 58.174 -0.274 RESID 82 (H): CB 29.766 29.766 29.005 0.761 RESID 83 (E): N 118.678 118.678 117.712 0.966 RESID 83 (E): HA 4.160 4.160 4.178 -0.018 RESID 83 (E): C 174.903 174.903 177.332 -2.429 RESID 83 (E): CA 56.800 56.800 57.496 -0.696 RESID 83 (E): CB 32.563 32.563 29.865 2.698 RESID 83 (E): H 7.480 7.480 7.756 -0.276 RESID 84 (Y): N 119.069 119.069 116.866 2.203 RESID 84 (Y): HA 4.730 4.730 4.773 -0.043 RESID 84 (Y): C 173.346 173.346 175.587 -2.241 RESID 84 (Y): CA 55.095 55.095 58.126 -3.031 RESID 84 (Y): CB 41.449 41.449 40.184 1.265 RESID 84 (Y): H 8.207 8.207 7.499 0.708 RESID 85 (Q): N 119.850 119.850 118.089 1.761 RESID 85 (Q): HA 4.792 4.792 4.812 -0.020 RESID 85 (Q): C 175.238 175.238 173.543 1.695 RESID 85 (Q): CA 53.100 53.100 53.958 -0.858 RESID 85 (Q): CB 29.488 29.488 30.024 -0.536 RESID 85 (Q): H 8.388 8.388 7.545 0.843 RESID 86 (P): HA 4.440 4.440 4.476 -0.036 RESID 86 (P): C 176.916 176.916 176.581 0.335 RESID 86 (P): CA 62.600 62.600 63.316 -0.716 RESID 86 (P): CB 31.648 31.648 32.420 -0.773 RESID 87 (R): N 120.985 120.985 119.258 1.727 RESID 87 (R): HA 4.410 4.410 4.158 0.252 RESID 87 (R): CA 55.600 55.600 55.894 -0.294 RESID 87 (R): CB 30.670 30.670 30.252 0.418 RESID 87 (R): H 8.271 8.271 8.062 0.209 RESID 88 (P): HA 4.470 4.470 4.555 -0.085 RESID 88 (P): CA 63.200 63.200 62.607 0.593 RESID 88 (P): CB 32.270 32.270 31.735 0.535 RESID 89 (V): N 125.533 125.533 125.841 -0.308 RESID 89 (V): HA 3.490 3.490 3.610 -0.120 RESID 89 (V): C 176.733 176.733 177.610 -0.877 RESID 89 (V): CA 67.473 67.473 65.954 1.519 RESID 89 (V): CB 31.700 31.700 31.772 -0.072 RESID 89 (V): H 8.708 8.708 7.905 0.803 RESID 90 (E): N 117.208 117.208 118.668 -1.460 RESID 90 (E): HA 4.010 4.010 4.025 -0.015 RESID 90 (E): C 179.510 179.510 178.631 0.879 RESID 90 (E): CA 59.800 59.800 59.862 -0.062 RESID 90 (E): CB 28.719 28.719 29.161 -0.442 RESID 90 (E): H 9.360 9.360 8.716 0.644 RESID 91 (V): N 119.850 119.850 120.515 -0.665 RESID 91 (V): HA 3.840 3.840 3.794 0.046 RESID 91 (V): C 178.381 178.381 177.863 0.518 RESID 91 (V): CA 64.906 64.906 66.101 -1.195 RESID 91 (V): CB 31.890 31.890 31.597 0.293 RESID 91 (V): H 7.137 7.137 7.505 -0.368 RESID 92 (I): N 122.443 122.443 120.957 1.486 RESID 92 (I): HA 3.300 3.300 3.798 -0.498 RESID 92 (I): C 177.766 177.766 178.206 -0.440 RESID 92 (I): CA 66.448 66.448 65.366 1.082 RESID 92 (I): CB 38.663 38.663 38.228 0.435 RESID 92 (I): H 8.010 8.010 7.814 0.196 RESID 93 (I): N 115.255 115.255 121.565 -6.310 RESID 93 (I): HA 3.514 3.514 3.568 -0.054 RESID 93 (I): C 177.984 177.984 177.840 0.144 RESID 93 (I): CA 64.959 64.959 66.129 -1.169 RESID 93 (I): CB 36.933 36.933 37.689 -0.756 RESID 93 (I): H 8.310 8.310 8.501 -0.191 RESID 94 (S): N 115.268 115.268 116.413 -1.145 RESID 94 (S): HA 4.120 4.120 4.131 -0.011 RESID 94 (S): C 176.886 176.886 176.583 0.303 RESID 94 (S): CA 62.300 62.300 62.410 -0.110 RESID 94 (S): H 7.929 7.929 8.457 -0.528 RESID 95 (S): N 117.795 117.795 118.737 -0.942 RESID 95 (S): HA 4.218 4.218 4.146 0.072 RESID 95 (S): C 176.886 176.886 176.170 0.716 RESID 95 (S): CA 62.100 62.100 62.211 -0.111 RESID 95 (S): CB 63.000 63.000 62.874 0.126 RESID 95 (S): H 8.160 8.160 8.105 0.055 RESID 96 (A): HA 3.900 3.900 4.036 -0.136 RESID 96 (A): C 179.510 179.510 178.957 0.553 RESID 96 (A): CA 55.120 55.120 54.768 0.352 RESID 96 (A): CB 19.686 19.686 18.531 1.155 RESID 96 (A): H 8.106 8.106 8.118 -0.012 RESID 97 (K): N 115.846 115.846 117.679 -1.833 RESID 97 (K): HA 3.800 3.800 4.050 -0.250 RESID 97 (K): C 179.711 179.711 179.733 -0.022 RESID 97 (K): CA 60.226 60.226 59.366 0.860 RESID 97 (K): CB 32.563 32.563 32.456 0.107 RESID 97 (K): H 8.240 8.240 7.956 0.284 RESID 98 (E): N 117.018 117.018 118.512 -1.494 RESID 98 (E): HA 4.140 4.140 4.081 0.059 RESID 98 (E): C 177.313 177.313 177.954 -0.641 RESID 98 (E): CA 58.099 58.099 58.347 -0.248 RESID 98 (E): CB 29.918 29.918 29.438 0.480 RESID 98 (E): H 7.500 7.500 8.196 -0.696 RESID 99 (M): N 114.669 114.669 116.314 -1.645 RESID 99 (M): HA 4.520 4.520 4.315 0.205 RESID 99 (M): C 175.909 175.909 176.087 -0.178 RESID 99 (M): CA 55.049 55.049 56.819 -1.770 RESID 99 (M): CB 33.716 33.716 33.283 0.433 RESID 99 (M): H 7.380 7.380 7.999 -0.619 RESID 100 (V): N 119.167 119.167 119.697 -0.530 RESID 100 (V): HA 3.250 3.250 3.679 -0.429 RESID 100 (V): C 177.038 177.038 176.978 0.060 RESID 100 (V): CA 65.916 65.916 64.521 1.395 RESID 100 (V): CB 31.410 31.410 30.765 0.645 RESID 100 (V): H 7.060 7.060 7.528 -0.468 RESID 101 (G): N 116.705 116.705 115.859 0.846 RESID 101 (G): C 174.750 174.750 174.466 0.284 RESID 101 (G): CA 44.431 44.431 44.687 -0.256 RESID 101 (G): H 8.971 8.971 8.966 0.005 RESID 102 (Q): N 120.004 120.004 121.877 -1.873 RESID 102 (Q): HA 4.208 4.208 4.249 -0.041 RESID 102 (Q): C 174.994 174.994 175.154 -0.160 RESID 102 (Q): CA 56.663 56.663 55.807 0.856 RESID 102 (Q): CB 29.000 29.000 29.400 -0.400 RESID 102 (Q): H 8.120 8.120 8.078 0.042 RESID 103 (K): N 120.534 120.534 126.291 -5.757 RESID 103 (K): HA 5.220 5.220 4.850 0.370 RESID 103 (K): C 176.733 176.733 175.648 1.085 RESID 103 (K): CA 54.642 54.642 55.504 -0.862 RESID 103 (K): CB 34.196 34.196 33.869 0.327 RESID 103 (K): H 8.343 8.343 8.573 -0.230 RESID 104 (M): N 119.872 119.872 125.611 -5.739 RESID 104 (M): HA 4.710 4.710 4.744 -0.034 RESID 104 (M): C 174.231 174.231 174.824 -0.593 RESID 104 (M): CA 54.276 54.276 53.731 0.545 RESID 104 (M): CB 36.695 36.695 36.148 0.547 RESID 104 (M): H 8.544 8.544 8.932 -0.388 RESID 105 (K): N 121.148 121.148 119.542 1.606 RESID 105 (K): HA 4.370 4.370 4.664 -0.294 RESID 105 (K): C 175.517 175.517 175.167 0.350 RESID 105 (K): CA 57.000 57.000 54.279 2.721 RESID 105 (K): CB 32.851 32.851 34.831 -1.980 RESID 105 (K): H 8.330 8.330 8.419 -0.089 RESID 106 (Y): CA 59.647 59.647 59.669 -0.022 RESID 106 (Y): CB 38.086 38.086 38.965 -0.879 RESID 107 (S): N 114.669 114.669 118.113 -3.444 RESID 107 (S): HA 4.507 4.507 4.316 0.192 RESID 107 (S): C 178.002 178.002 172.203 5.799 RESID 107 (S): CA 55.552 55.552 57.350 -1.798 RESID 107 (S): CB 74.790 74.790 64.790 10.001 RESID 107 (S): H 8.290 8.290 7.343 0.947 RESID 108 (I): HA 4.221 4.221 3.854 0.367 RESID 108 (I): CA 60.800 60.800 61.421 -0.621 RESID 108 (I): CB 38.400 38.400 37.930 0.470 RESID 109 (V): HA 4.130 4.130 3.606 0.524 RESID 109 (V): CA 62.670 62.670 66.400 -3.730 RESID 109 (V): CB 32.530 32.530 31.517 1.013 RESID 110 (S): HA 4.360 4.360 4.124 0.236 RESID 110 (S): C 174.079 174.079 176.699 -2.620 RESID 110 (S): CA 58.670 58.670 61.772 -3.102 RESID 110 (S): CB 63.736 63.736 62.923 0.813 RESID 110 (S): H 8.130 8.130 8.402 -0.272 RESID 111 (R): N 121.671 121.671 121.197 0.474 RESID 111 (R): HA 4.250 4.250 4.145 0.105 RESID 111 (R): C 175.391 175.391 178.583 -3.192 RESID 111 (R): CA 56.237 56.237 58.334 -2.097 RESID 111 (R): CB 30.687 30.687 29.600 1.087 RESID 111 (R): H 8.239 8.239 7.782 0.457 RESID 112 (N): N 121.899 121.899 118.995 2.904 RESID 112 (N): HA 4.790 4.790 4.579 0.211 RESID 112 (N): C 175.526 175.526 177.489 -1.963 RESID 112 (N): CA 55.705 55.705 56.420 -0.715 RESID 112 (N): CB 38.328 38.328 38.350 -0.022 RESID 112 (N): H 8.110 8.110 8.655 -0.545 RESID 113 (C): HA 4.488 4.488 4.561 -0.073 RESID 113 (C): C 176.337 176.337 176.815 -0.478 RESID 113 (C): CA 61.609 61.609 62.053 -0.444 RESID 113 (C): CB 27.200 27.200 27.274 -0.074 RESID 113 (C): H 7.120 7.120 8.442 -1.322 RESID 114 (E): N 124.923 124.923 123.176 1.747 RESID 114 (E): HA 3.448 3.448 3.950 -0.502 RESID 114 (E): C 177.862 177.862 178.285 -0.423 RESID 114 (E): CA 58.577 58.577 59.942 -1.365 RESID 114 (E): CB 30.110 30.110 29.619 0.491 RESID 114 (E): H 7.780 7.780 8.677 -0.897 RESID 115 (H): N 119.320 119.320 119.439 -0.119 RESID 115 (H): HA 4.370 4.370 4.223 0.147 RESID 115 (H): C 177.161 177.161 177.300 -0.139 RESID 115 (H): CA 58.600 58.600 58.649 -0.049 RESID 115 (H): CB 30.400 30.400 30.295 0.105 RESID 115 (H): H 8.047 8.047 8.676 -0.629 RESID 116 (F): N 117.150 117.150 121.084 -3.934 RESID 116 (F): HA 4.350 4.350 4.067 0.283 RESID 116 (F): CA 61.077 61.077 61.141 -0.064 RESID 116 (F): CB 39.700 39.700 38.766 0.934 RESID 116 (F): H 8.164 8.164 7.904 0.260 RESID 117 (V): N 108.248 108.248 115.578 -7.330 RESID 117 (V): HA 3.850 3.850 3.062 0.788 RESID 117 (V): C 177.984 177.984 177.307 0.677 RESID 117 (V): CA 64.427 64.427 65.286 -0.859 RESID 117 (V): CB 30.398 30.398 30.607 -0.209 RESID 117 (V): H 7.142 7.142 8.304 -1.162 RESID 118 (T): N 117.385 117.385 117.729 -0.344 RESID 118 (T): HA 4.030 4.030 3.796 0.234 RESID 118 (T): C 178.253 178.253 176.326 1.927 RESID 118 (T): CA 66.714 66.714 66.717 -0.003 RESID 118 (T): CB 68.271 68.271 68.417 -0.146 RESID 118 (T): H 8.435 8.435 7.979 0.456 RESID 119 (Q): N 121.710 121.710 119.585 2.125 RESID 119 (Q): HA 3.890 3.890 3.971 -0.081 RESID 119 (Q): CA 58.849 58.849 58.336 0.513 RESID 119 (Q): CB 27.730 27.730 28.500 -0.770 RESID 119 (Q): H 8.063 8.063 7.692 0.371 RESID 120 (L): N 117.995 117.995 117.483 0.512 RESID 120 (L): HA 3.840 3.840 4.096 -0.256 RESID 120 (L): C 178.351 178.351 178.818 -0.467 RESID 120 (L): CA 57.360 57.360 57.068 0.292 RESID 120 (L): CB 42.076 42.076 42.229 -0.153 RESID 120 (L): H 6.858 6.858 7.372 -0.514 RESID 121 (R): N 117.193 117.193 116.482 0.711 RESID 121 (R): HA 3.920 3.920 4.107 -0.187 RESID 121 (R): C 175.330 175.330 177.937 -2.607 RESID 121 (R): CA 59.200 59.200 57.331 1.869 RESID 121 (R): CB 30.256 30.256 29.243 1.013 RESID 121 (R): H 7.650 7.650 7.854 -0.204 RESID 122 (Y): N 111.968 111.968 123.998 -12.030 RESID 122 (Y): HA 4.640 4.640 4.398 0.242 RESID 122 (Y): C 176.794 176.794 177.953 -1.159 RESID 122 (Y): CA 58.577 58.577 58.728 -0.151 RESID 122 (Y): CB 39.674 39.674 37.827 1.847 RESID 122 (Y): H 8.110 8.110 7.846 0.264 RESID 123 (G): N 109.613 109.613 105.421 4.192 RESID 123 (G): C 172.370 172.370 175.180 -2.810 RESID 123 (G): CA 45.016 45.016 46.486 -1.470 RESID 123 (G): H 7.970 7.970 8.337 -0.367 RESID 124 (K): N 118.288 118.288 118.767 -0.479 RESID 124 (K): HA 4.340 4.340 4.464 -0.124 RESID 124 (K): C 174.514 174.514 176.390 -1.876 RESID 124 (K): CA 55.440 55.440 56.013 -0.573 RESID 124 (K): CB 33.908 33.908 34.245 -0.337 RESID 124 (K): H 7.540 7.540 7.978 -0.438 N HA C CA CB H RESID 7 (E): 3.483 -0.110 -0.567 0.093 -0.598 -0.160 RESID 8 (P): ----- -0.000 ----- -0.395 -0.890 ----- RESID 9 (K): 5.413 0.702 0.172 -0.175 -0.020 1.849 RESID 10 (P): ----- -0.898 ----- 0.961 -0.640 ----- RESID 11 (G): 0.618 ----- -1.363 -0.201 ----- 0.684 RESID 12 (D): -0.559 -0.342 1.278 1.421 -1.144 0.841 RESID 13 (L): 3.317 -0.600 0.352 0.517 -3.638 -0.132 RESID 14 (I): 3.337 -0.315 -2.344 -2.619 -2.685 0.039 RESID 15 (E): 1.684 -1.370 -1.369 -1.411 0.341 -0.618 RESID 16 (I): -0.093 -0.582 0.121 2.524 0.569 -0.688 RESID 17 (F): -2.277 -0.273 0.344 2.381 -0.283 -0.458 RESID 18 (R): 0.798 0.637 -0.931 -3.640 0.095 -0.362 RESID 19 (L): 3.017 0.030 0.050 2.151 -2.434 0.930 RESID 20 (G): 8.985 ----- 0.222 0.730 ----- 0.856 RESID 21 (Y): -1.642 0.123 -2.216 0.974 -1.827 0.331 RESID 22 (E): -4.853 0.576 -0.386 -0.969 2.230 -0.502 RESID 23 (H): -0.587 0.858 -0.431 -0.549 0.554 0.242 RESID 24 (W): 0.957 0.117 -0.909 -0.506 1.570 -1.422 RESID 25 (A): 0.594 -0.524 -2.100 -0.987 -0.128 0.048 RESID 26 (L): -2.571 0.328 0.519 0.495 1.311 -0.261 RESID 27 (Y): -1.474 0.041 -0.029 0.608 0.309 0.941 RESID 28 (I): -3.057 0.091 -0.683 -0.694 -0.073 -0.031 RESID 29 (G): ----- ----- ----- -0.923 ----- -0.756 RESID 30 (D): ----- -0.105 -52.049 0.438 0.081 ----- RESID 31 (G): 11.764 ----- 1.119 0.173 ----- 0.227 RESID 32 (Y): -0.810 0.030 -0.275 0.556 2.274 0.535 RESID 33 (V): -6.351 0.268 0.150 -2.451 -0.863 -0.098 RESID 34 (I): -3.241 0.299 -0.768 0.805 2.396 0.147 RESID 35 (H): 0.544 -0.141 -2.044 -0.277 1.890 -0.019 RESID 36 (L): 1.644 -0.116 -2.613 -0.299 -1.954 0.617 RESID 37 (A): -0.068 -0.449 -0.556 0.978 0.893 -0.526 RESID 39 (P): ----- -0.489 ----- -0.885 -0.109 ----- RESID 41 (E): ----- -0.075 ----- 0.302 0.666 ----- RESID 42 (Y): ----- 0.313 ----- ----- ----- ----- RESID 43 (P): ----- -0.194 ----- 1.573 -0.886 ----- RESID 44 (G): 1.323 ----- -0.077 0.715 ----- -0.554 RESID 45 (A): 0.400 0.075 -4.719 -0.244 0.236 0.712 RESID 46 (G): -2.028 ----- -0.746 0.316 ----- -0.369 RESID 47 (S): ----- ----- 2.274 1.854 11.614 ----- RESID 48 (S): -1.294 0.035 2.968 -7.229 5.601 -0.784 RESID 49 (S): ----- -0.125 -0.036 -0.294 0.054 ----- RESID 50 (V): 5.856 -0.422 1.659 2.016 -2.015 0.183 RESID 51 (F): ----- -0.201 ----- 0.017 0.368 ----- RESID 52 (S): -2.281 -0.057 1.881 -0.150 0.255 0.829 RESID 53 (V): -0.291 -0.146 2.007 1.324 -1.911 -0.219 RESID 54 (L): -2.193 -0.418 2.070 0.914 -1.917 -0.415 RESID 55 (S): 0.592 -0.259 ----- 1.101 -0.903 -0.288 RESID 56 (N): ----- 0.447 -0.512 -2.744 1.471 ----- RESID 57 (S): -2.025 0.294 -0.140 -1.428 0.299 0.085 RESID 58 (A): 4.642 -0.681 -0.687 0.193 -0.954 0.033 RESID 59 (E): -0.040 -0.093 1.278 -1.423 -0.156 -0.121 RESID 60 (V): -1.403 0.252 1.873 -0.271 -1.471 -0.455 RESID 61 (K): 1.836 0.239 -0.015 1.356 1.471 0.270 RESID 62 (R): 0.767 0.553 -0.183 -1.284 0.097 0.196 RESID 63 (E): -0.962 0.317 0.394 -0.292 3.474 -0.172 RESID 64 (R): 0.767 -0.747 0.390 1.123 -1.314 0.633 RESID 65 (L): -1.521 -0.260 0.085 0.337 -0.406 0.073 RESID 66 (E): -1.268 0.097 -0.061 0.129 0.464 0.802 RESID 67 (D): -1.457 -0.016 ----- -0.124 -0.490 -0.771 RESID 68 (V): -0.623 0.114 -0.582 -1.097 0.638 -0.610 RESID 69 (V): -1.728 -0.223 1.165 0.502 0.300 -0.252 RESID 70 (G): -0.076 ----- 0.444 1.186 ----- -0.687 RESID 71 (G): 3.935 ----- -0.927 0.471 ----- 0.372 RESID 72 (C): 0.084 0.016 -0.963 0.771 0.236 -0.151 RESID 73 (C): -1.097 -0.054 -0.194 -0.278 -0.310 0.223 RESID 74 (Y): 0.601 0.003 -0.628 -0.504 0.483 -0.005 RESID 75 (R): -4.842 0.092 0.135 -0.399 -1.040 -0.028 RESID 76 (V): -1.590 0.102 0.927 0.192 0.912 0.001 RESID 77 (N): -0.971 -0.161 -0.392 -1.258 -2.038 0.022 RESID 78 (N): 1.814 0.594 1.695 -0.745 -2.314 -0.354 RESID 79 (S): 3.610 -0.008 ----- 0.894 1.396 -1.038 RESID 80 (L): 0.870 0.106 -0.563 0.867 -1.578 0.235 RESID 81 (D): 0.450 0.868 -0.290 -0.563 -0.359 0.825 RESID 82 (H): ----- 0.096 -0.787 -0.274 0.761 ----- RESID 83 (E): 0.966 -0.018 -2.429 -0.696 2.698 -0.276 RESID 84 (Y): 2.203 -0.043 -2.241 -3.031 1.265 0.708 RESID 85 (Q): 1.761 -0.020 1.695 -0.858 -0.536 0.843 RESID 86 (P): ----- -0.036 0.335 -0.716 -0.773 ----- RESID 87 (R): 1.727 0.252 ----- -0.294 0.418 0.209 RESID 88 (P): ----- -0.085 ----- 0.593 0.535 ----- RESID 89 (V): -0.308 -0.120 -0.877 1.519 -0.072 0.803 RESID 90 (E): -1.460 -0.015 0.879 -0.062 -0.442 0.644 RESID 91 (V): -0.665 0.046 0.518 -1.195 0.293 -0.368 RESID 92 (I): 1.486 -0.498 -0.440 1.082 0.435 0.196 RESID 93 (I): -6.310 -0.054 0.144 -1.169 -0.756 -0.191 RESID 94 (S): -1.145 -0.011 0.303 -0.110 ----- -0.528 RESID 95 (S): -0.942 0.072 0.716 -0.111 0.126 0.055 RESID 96 (A): ----- -0.136 0.553 0.352 1.155 -0.012 RESID 97 (K): -1.833 -0.250 -0.022 0.860 0.107 0.284 RESID 98 (E): -1.494 0.059 -0.641 -0.248 0.480 -0.696 RESID 99 (M): -1.645 0.205 -0.178 -1.770 0.433 -0.619 RESID 100 (V): -0.530 -0.429 0.060 1.395 0.645 -0.468 RESID 101 (G): 0.846 ----- 0.284 -0.256 ----- 0.005 RESID 102 (Q): -1.873 -0.041 -0.160 0.856 -0.400 0.042 RESID 103 (K): -5.757 0.370 1.085 -0.862 0.327 -0.230 RESID 104 (M): -5.739 -0.034 -0.593 0.545 0.547 -0.388 RESID 105 (K): 1.606 -0.294 0.350 2.721 -1.980 -0.089 RESID 106 (Y): ----- ----- ----- -0.022 -0.879 ----- RESID 107 (S): -3.444 0.192 5.799 -1.798 10.001 0.947 RESID 108 (I): ----- 0.367 ----- -0.621 0.470 ----- RESID 109 (V): ----- 0.524 ----- -3.730 1.013 ----- RESID 110 (S): ----- 0.236 -2.620 -3.102 0.813 -0.272 RESID 111 (R): 0.474 0.105 -3.192 -2.097 1.087 0.457 RESID 112 (N): 2.904 0.211 -1.963 -0.715 -0.022 -0.545 RESID 113 (C): ----- -0.073 -0.478 -0.444 -0.074 -1.322 RESID 114 (E): 1.747 -0.502 -0.423 -1.365 0.491 -0.897 RESID 115 (H): -0.119 0.147 -0.139 -0.049 0.105 -0.629 RESID 116 (F): -3.934 0.283 ----- -0.064 0.934 0.260 RESID 117 (V): -7.330 0.788 0.677 -0.859 -0.209 -1.162 RESID 118 (T): -0.344 0.234 1.927 -0.003 -0.146 0.456 RESID 119 (Q): 2.125 -0.081 ----- 0.513 -0.770 0.371 RESID 120 (L): 0.512 -0.256 -0.467 0.292 -0.153 -0.514 RESID 121 (R): 0.711 -0.187 -2.607 1.869 1.013 -0.204 RESID 122 (Y): -12.030 0.242 -1.159 -0.151 1.847 0.264 RESID 123 (G): 4.192 ----- -2.810 -1.470 ----- -0.367 RESID 124 (K): -0.479 -0.124 -1.876 -0.573 -0.337 -0.438 DATA CS_STAT_INFO N RMS: 3.177 ppm Count: 95 Average Difference: 0.165 +/- 3.189 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 122 Average Difference: -0.049 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 5.450 ppm Count: 98 Average Difference: 0.700 +/- 5.432 ppm DATA CS_STAT_INFO CA RMS: 1.387 ppm Count: 116 Average Difference: 0.167 +/- 1.383 ppm DATA CS_STAT_INFO CB RMS: 1.977 ppm Count: 105 Average Difference: -0.259 +/- 1.969 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 99 Average Difference: 0.032 +/- 0.564 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 6 (Q): HA 4.299 4.299 4.386 -0.087 RESID 6 (Q): CA 55.174 55.174 55.605 -0.431 RESID 6 (Q): CB 29.776 29.776 29.069 0.707 RESID 7 (E): N 124.232 124.232 125.734 -1.502 RESID 7 (E): HA 4.497 4.497 4.647 -0.150 RESID 7 (E): C 174.079 174.079 174.101 -0.022 RESID 7 (E): CA 53.950 53.950 53.750 0.200 RESID 7 (E): CB 29.912 29.912 32.004 -2.092 RESID 7 (E): H 8.346 8.346 8.553 -0.207 RESID 8 (P): HA 4.360 4.360 4.385 -0.025 RESID 8 (P): CA 62.398 62.398 62.681 -0.283 RESID 8 (P): CB 31.400 31.400 31.835 -0.435 RESID 9 (K): N 122.291 122.291 119.917 2.374 RESID 9 (K): HA 4.886 4.886 4.682 0.204 RESID 9 (K): C 174.180 174.180 174.997 -0.817 RESID 9 (K): CA 53.070 53.070 52.046 1.024 RESID 9 (K): CB 32.224 32.224 33.712 -1.488 RESID 9 (K): H 9.360 9.360 8.110 1.250 RESID 10 (P): HA 3.910 3.910 4.854 -0.944 RESID 10 (P): CA 64.534 64.534 63.412 1.122 RESID 10 (P): CB 31.263 31.263 31.934 -0.671 RESID 11 (G): N 112.911 112.911 114.651 -1.740 RESID 11 (G): C 172.156 172.156 174.252 -2.096 RESID 11 (G): CA 44.963 44.963 45.235 -0.272 RESID 11 (G): H 9.370 9.370 9.018 0.352 RESID 12 (D): N 120.534 120.534 120.663 -0.129 RESID 12 (D): HA 4.870 4.870 4.991 -0.121 RESID 12 (D): C 175.879 175.879 174.959 0.920 RESID 12 (D): CA 55.120 55.120 53.207 1.913 RESID 12 (D): CB 42.845 42.845 43.527 -0.682 RESID 12 (D): H 8.280 8.280 7.922 0.358 RESID 13 (L): N 119.585 119.585 120.790 -1.205 RESID 13 (L): HA 4.968 4.968 4.959 0.009 RESID 13 (L): C 176.156 176.156 176.801 -0.645 RESID 13 (L): CA 53.900 53.900 54.247 -0.347 RESID 13 (L): CB 41.246 41.246 42.151 -0.905 RESID 13 (L): H 9.084 9.084 8.563 0.521 RESID 14 (I): N 121.397 121.397 125.308 -3.911 RESID 14 (I): HA 4.610 4.610 4.678 -0.068 RESID 14 (I): C 172.370 172.370 175.897 -3.527 RESID 14 (I): CA 57.992 57.992 60.810 -2.818 RESID 14 (I): CB 39.097 39.097 38.523 0.574 RESID 14 (I): H 9.220 9.220 9.421 -0.201 RESID 15 (E): N 129.258 129.258 128.299 0.959 RESID 15 (E): HA 3.246 3.246 4.796 -1.550 RESID 15 (E): C 173.896 173.896 175.939 -2.043 RESID 15 (E): CA 54.323 54.323 55.678 -1.355 RESID 15 (E): CB 31.698 31.698 30.464 1.234 RESID 15 (E): H 8.630 8.630 9.259 -0.629 RESID 16 (I): N 125.034 125.034 124.618 0.416 RESID 16 (I): HA 4.120 4.120 4.604 -0.484 RESID 16 (I): C 175.452 175.452 175.359 0.093 RESID 16 (I): CA 60.500 60.500 58.112 2.388 RESID 16 (I): CB 40.200 40.200 37.639 2.561 RESID 16 (I): H 8.568 8.568 9.227 -0.659 RESID 17 (F): N 126.755 126.755 129.917 -3.162 RESID 17 (F): HA 4.510 4.510 4.758 -0.248 RESID 17 (F): C 175.487 175.487 174.740 0.747 RESID 17 (F): CA 58.939 58.939 56.400 2.539 RESID 17 (F): CB 37.610 37.610 38.489 -0.879 RESID 17 (F): H 8.505 8.505 8.615 -0.110 RESID 18 (R): N 124.386 124.386 123.149 1.237 RESID 18 (R): HA 4.630 4.630 4.018 0.612 RESID 18 (R): C 175.244 175.244 175.507 -0.263 RESID 18 (R): CA 54.482 54.482 55.160 -0.678 RESID 18 (R): CB 30.206 30.206 29.653 0.553 RESID 18 (R): H 7.699 7.699 8.158 -0.459 RESID 19 (L): N 121.271 121.271 117.741 3.530 RESID 19 (L): HA 4.440 4.440 3.168 1.272 RESID 19 (L): C 176.337 176.337 176.682 -0.345 RESID 19 (L): CA 56.400 56.400 54.490 1.910 RESID 19 (L): CB 40.296 40.296 41.277 -0.981 RESID 19 (L): H 8.158 8.158 6.854 1.304 RESID 20 (G): N 115.594 115.594 108.586 7.008 RESID 20 (G): C 173.438 173.438 174.088 -0.650 RESID 20 (G): CA 45.870 45.870 45.824 0.046 RESID 20 (G): H 8.679 8.679 8.315 0.364 RESID 21 (Y): N 115.815 115.815 117.816 -2.001 RESID 21 (Y): HA 4.760 4.760 4.711 0.049 RESID 21 (Y): C 171.973 171.973 172.957 -0.984 RESID 21 (Y): CA 56.800 56.800 57.199 -0.399 RESID 21 (Y): CB 38.520 38.520 40.878 -2.358 RESID 21 (Y): H 7.430 7.430 7.265 0.165 RESID 22 (E): N 116.614 116.614 122.862 -6.248 RESID 22 (E): HA 5.170 5.170 5.055 0.115 RESID 22 (E): C 175.269 175.269 174.344 0.925 RESID 22 (E): CA 56.190 56.190 54.424 1.766 RESID 22 (E): CB 32.082 32.082 31.913 0.170 RESID 22 (E): H 8.240 8.240 7.666 0.574 RESID 23 (H): N 122.075 122.075 123.934 -1.859 RESID 23 (H): HA 5.580 5.580 4.837 0.743 RESID 23 (H): C 172.584 172.584 174.578 -1.994 RESID 23 (H): CA 54.300 54.300 55.007 -0.707 RESID 23 (H): CB 34.388 34.388 33.595 0.793 RESID 23 (H): H 8.945 8.945 8.904 0.041 RESID 24 (W): N 124.449 124.449 120.862 3.587 RESID 24 (W): HA 5.690 5.690 5.321 0.369 RESID 24 (W): C 174.597 174.597 175.539 -0.942 RESID 24 (W): CA 55.705 55.705 56.659 -0.954 RESID 24 (W): CB 33.377 33.377 31.805 1.572 RESID 24 (W): H 6.819 6.819 8.915 -2.096 RESID 25 (A): N 121.132 121.132 123.714 -2.582 RESID 25 (A): HA 4.876 4.876 5.659 -0.783 RESID 25 (A): C 173.041 173.041 175.274 -2.233 RESID 25 (A): CA 50.281 50.281 50.699 -0.418 RESID 25 (A): CB 22.953 22.953 23.126 -0.173 RESID 25 (A): H 9.340 9.340 9.578 -0.238 RESID 26 (L): N 122.445 122.445 125.569 -3.124 RESID 26 (L): HA 5.260 5.260 5.272 -0.012 RESID 26 (L): C 175.848 175.848 175.818 0.030 RESID 26 (L): CA 53.365 53.365 52.798 0.567 RESID 26 (L): CB 45.343 45.343 43.917 1.426 RESID 26 (L): H 8.850 8.850 9.113 -0.263 RESID 27 (Y): N 127.978 127.978 129.686 -1.708 RESID 27 (Y): HA 4.770 4.770 4.727 0.043 RESID 27 (Y): C 175.848 175.848 176.097 -0.249 RESID 27 (Y): CA 59.641 59.641 58.167 1.474 RESID 27 (Y): CB 38.670 38.670 37.294 1.375 RESID 27 (Y): H 9.747 9.747 8.410 1.337 RESID 28 (I): N 119.679 119.679 122.646 -2.967 RESID 28 (I): HA 4.557 4.557 4.242 0.315 RESID 28 (I): C 174.750 174.750 175.369 -0.619 RESID 28 (I): CA 60.519 60.519 61.748 -1.229 RESID 28 (I): CB 38.900 38.900 38.498 0.402 RESID 28 (I): H 8.207 8.207 7.824 0.383 RESID 29 (G): CA 44.000 44.000 44.399 -0.399 RESID 29 (G): H 6.600 6.600 7.292 -0.692 RESID 30 (D): HA 4.433 4.433 4.273 0.160 RESID 30 (D): C 124.898 124.898 176.786 -51.888 RESID 30 (D): CA 55.640 55.640 55.084 0.556 RESID 30 (D): CB 40.253 40.253 39.596 0.657 RESID 31 (G): N 124.953 124.953 112.400 12.553 RESID 31 (G): C 174.597 174.597 173.062 1.535 RESID 31 (G): CA 45.538 45.538 44.837 0.701 RESID 31 (G): H 8.123 8.123 7.772 0.351 RESID 32 (Y): N 120.143 120.143 120.620 -0.477 RESID 32 (Y): HA 4.930 4.930 5.204 -0.274 RESID 32 (Y): C 174.689 174.689 174.609 0.080 RESID 32 (Y): CA 58.737 58.737 57.461 1.276 RESID 32 (Y): CB 42.026 42.026 41.416 0.610 RESID 32 (Y): H 7.840 7.840 7.372 0.468 RESID 33 (V): N 110.190 110.190 116.263 -6.073 RESID 33 (V): HA 5.460 5.460 5.294 0.166 RESID 33 (V): C 174.689 174.689 174.542 0.147 RESID 33 (V): CA 57.301 57.301 59.908 -2.607 RESID 33 (V): CB 35.157 35.157 36.044 -0.887 RESID 33 (V): H 9.250 9.250 9.395 -0.145 RESID 34 (I): N 119.366 119.366 122.819 -3.453 RESID 34 (I): HA 5.576 5.576 5.416 0.160 RESID 34 (I): C 174.666 174.666 175.365 -0.699 RESID 34 (I): CA 60.173 60.173 59.312 0.861 RESID 34 (I): CB 41.065 41.065 38.908 2.157 RESID 34 (I): H 9.086 9.086 8.789 0.297 RESID 35 (H): N 123.066 123.066 122.768 0.298 RESID 35 (H): HA 5.150 5.150 5.591 -0.441 RESID 35 (H): C 170.661 170.661 173.029 -2.368 RESID 35 (H): CA 54.110 54.110 54.111 -0.001 RESID 35 (H): CB 34.940 34.940 33.714 1.226 RESID 35 (H): H 9.120 9.120 9.319 -0.199 RESID 36 (L): N 123.412 123.412 123.217 0.195 RESID 36 (L): HA 4.130 4.130 4.628 -0.497 RESID 36 (L): C 172.919 172.919 174.795 -1.876 RESID 36 (L): CA 53.844 53.844 53.356 0.488 RESID 36 (L): CB 41.876 41.876 43.649 -1.773 RESID 36 (L): H 8.970 8.970 8.108 0.862 RESID 37 (A): N 129.220 129.220 131.187 -1.967 RESID 37 (A): HA 4.380 4.380 5.016 -0.636 RESID 37 (A): C 174.536 174.536 174.784 -0.248 RESID 37 (A): CA 49.536 49.536 49.355 0.181 RESID 37 (A): CB 19.500 19.500 19.145 0.355 RESID 37 (A): H 8.106 8.106 9.104 -0.998 RESID 39 (P): HA 4.390 4.390 4.597 -0.207 RESID 39 (P): CA 63.000 63.000 63.138 -0.138 RESID 39 (P): CB 32.000 32.000 32.450 -0.450 RESID 41 (E): HA 4.270 4.270 4.137 0.133 RESID 41 (E): CA 56.245 56.245 57.045 -0.800 RESID 41 (E): CB 30.514 30.514 29.223 1.291 RESID 42 (Y): HA 4.799 4.799 4.686 0.113 RESID 43 (P): HA 4.420 4.420 4.359 0.061 RESID 43 (P): CA 63.480 63.480 63.269 0.211 RESID 43 (P): CB 31.800 31.800 32.139 -0.339 RESID 44 (G): N 109.025 109.025 111.017 -1.992 RESID 44 (G): C 173.926 173.926 174.281 -0.355 RESID 44 (G): CA 45.069 45.069 44.664 0.405 RESID 44 (G): H 8.020 8.020 8.483 -0.463 RESID 45 (A): N 123.500 123.500 122.715 0.785 RESID 45 (A): HA 4.327 4.327 4.103 0.224 RESID 45 (A): C 173.962 173.962 178.517 -4.555 RESID 45 (A): CA 52.800 52.800 53.610 -0.810 RESID 45 (A): CB 19.470 19.470 17.800 1.669 RESID 45 (A): H 8.100 8.100 7.357 0.743 RESID 46 (G): N 108.126 108.126 106.771 1.355 RESID 46 (G): C 174.292 174.292 174.664 -0.372 RESID 46 (G): CA 45.293 45.293 45.458 -0.165 RESID 46 (G): H 8.420 8.420 8.793 -0.373 RESID 47 (S): C 178.417 178.417 174.973 3.444 RESID 47 (S): CA 59.694 59.694 57.058 2.636 RESID 47 (S): CB 75.808 75.808 65.389 10.419 RESID 48 (S): N 117.944 117.944 116.621 1.323 RESID 48 (S): HA 4.267 4.267 4.352 -0.085 RESID 48 (S): C 178.417 178.417 174.945 3.472 RESID 48 (S): CA 53.259 53.259 59.749 -6.490 RESID 48 (S): CB 68.612 68.612 63.139 5.473 RESID 48 (S): H 8.074 8.074 8.872 -0.798 RESID 49 (S): HA 4.456 4.456 4.581 -0.125 RESID 49 (S): C 174.628 174.628 174.027 0.601 RESID 49 (S): CA 58.530 58.530 58.696 -0.166 RESID 49 (S): CB 63.582 63.582 64.070 -0.488 RESID 50 (V): N 120.507 120.507 118.478 2.029 RESID 50 (V): HA 4.059 4.059 4.262 -0.203 RESID 50 (V): C 175.818 175.818 173.741 2.077 RESID 50 (V): CA 62.700 62.700 61.766 0.934 RESID 50 (V): CB 32.416 32.416 34.425 -2.009 RESID 50 (V): H 7.924 7.924 7.914 0.010 RESID 51 (F): HA 4.630 4.630 5.123 -0.493 RESID 51 (F): CA 57.939 57.939 58.403 -0.464 RESID 51 (F): CB 39.470 39.470 39.558 -0.088 RESID 52 (S): N 116.798 116.798 116.374 0.424 RESID 52 (S): HA 4.436 4.436 4.345 0.091 RESID 52 (S): C 174.445 174.445 173.938 0.507 RESID 52 (S): CA 58.311 58.311 59.402 -1.091 RESID 52 (S): CB 63.889 63.889 63.035 0.854 RESID 52 (S): H 8.029 8.029 7.648 0.381 RESID 53 (V): N 120.917 120.917 115.276 5.641 RESID 53 (V): HA 4.093 4.093 4.261 -0.168 RESID 53 (V): C 176.184 176.184 174.475 1.709 RESID 53 (V): CA 62.725 62.725 60.961 1.764 RESID 53 (V): CB 32.416 32.416 34.715 -2.299 RESID 53 (V): H 8.013 8.013 7.212 0.801 RESID 54 (L): N 123.756 123.756 120.960 2.796 RESID 54 (L): HA 4.380 4.380 4.365 0.015 RESID 54 (L): C 177.313 177.313 176.943 0.370 RESID 54 (L): CA 55.287 55.287 55.698 -0.411 RESID 54 (L): CB 42.172 42.172 42.575 -0.403 RESID 54 (L): H 8.118 8.118 8.237 -0.119 RESID 55 (S): N 115.595 115.595 112.120 3.475 RESID 55 (S): HA 4.467 4.467 4.832 -0.365 RESID 55 (S): CA 58.365 58.365 57.309 1.056 RESID 55 (S): CB 63.793 63.793 64.328 -0.535 RESID 55 (S): H 8.113 8.113 7.641 0.472 RESID 56 (N): HA 4.900 4.900 4.926 -0.026 RESID 56 (N): C 174.781 174.781 174.882 -0.101 RESID 56 (N): CA 52.900 52.900 53.139 -0.239 RESID 56 (N): CB 39.200 39.200 40.008 -0.808 RESID 57 (S): N 115.099 115.099 117.691 -2.592 RESID 57 (S): HA 4.710 4.710 4.230 0.480 RESID 57 (S): C 172.919 172.919 173.978 -1.059 RESID 57 (S): CA 58.311 58.311 58.996 -0.685 RESID 57 (S): CB 64.754 64.754 63.897 0.857 RESID 57 (S): H 8.090 8.090 8.368 -0.278 RESID 58 (A): N 125.210 125.210 124.328 0.882 RESID 58 (A): HA 4.513 4.513 4.334 0.179 RESID 58 (A): C 174.658 174.658 175.767 -1.109 RESID 58 (A): CA 51.079 51.079 51.802 -0.723 RESID 58 (A): CB 22.377 22.377 20.126 2.251 RESID 58 (A): H 8.550 8.550 8.746 -0.196 RESID 59 (E): N 120.283 120.283 120.151 0.132 RESID 59 (E): HA 5.033 5.033 5.140 -0.107 RESID 59 (E): C 176.123 176.123 175.242 0.881 RESID 59 (E): CA 53.884 53.884 54.781 -0.897 RESID 59 (E): CB 34.292 34.292 34.439 -0.147 RESID 59 (E): H 8.145 8.145 8.802 -0.657 RESID 60 (V): N 125.217 125.217 127.170 -1.953 RESID 60 (V): HA 4.330 4.330 4.095 0.235 RESID 60 (V): C 176.733 176.733 175.033 1.700 RESID 60 (V): CA 62.678 62.678 62.654 0.024 RESID 60 (V): CB 30.670 30.670 31.810 -1.140 RESID 60 (V): H 8.509 8.509 8.953 -0.444 RESID 61 (K): N 129.209 129.209 127.868 1.341 RESID 61 (K): HA 4.900 4.900 4.696 0.204 RESID 61 (K): C 174.109 174.109 174.188 -0.079 RESID 61 (K): CA 55.392 55.392 54.078 1.314 RESID 61 (K): CB 37.944 37.944 36.292 1.652 RESID 61 (K): H 9.070 9.070 8.706 0.364 RESID 62 (R): N 123.674 123.674 122.930 0.744 RESID 62 (R): HA 5.690 5.690 5.338 0.352 RESID 62 (R): C 175.757 175.757 175.651 0.106 RESID 62 (R): CA 54.323 54.323 55.301 -0.978 RESID 62 (R): CB 32.082 32.082 32.443 -0.361 RESID 62 (R): H 8.811 8.811 8.561 0.250 RESID 63 (E): N 124.876 124.876 125.875 -0.999 RESID 63 (E): HA 4.990 4.990 4.659 0.331 RESID 63 (E): C 174.536 174.536 174.141 0.395 RESID 63 (E): CA 54.754 54.754 55.169 -0.415 RESID 63 (E): CB 36.983 36.983 33.256 3.727 RESID 63 (E): H 8.985 8.985 9.185 -0.200 RESID 64 (R): N 121.803 121.803 121.265 0.538 RESID 64 (R): HA 3.937 3.937 4.521 -0.584 RESID 64 (R): C 177.801 177.801 177.388 0.413 RESID 64 (R): CA 56.822 56.822 56.181 0.641 RESID 64 (R): CB 29.488 29.488 30.430 -0.942 RESID 64 (R): H 9.280 9.280 8.708 0.572 RESID 65 (L): N 124.627 124.627 126.653 -2.026 RESID 65 (L): HA 3.560 3.560 3.815 -0.255 RESID 65 (L): C 177.649 177.649 177.495 0.154 RESID 65 (L): CA 58.950 58.950 58.593 0.357 RESID 65 (L): CB 41.595 41.595 42.058 -0.463 RESID 65 (L): H 8.840 8.840 8.657 0.183 RESID 66 (E): N 115.380 115.380 116.448 -1.068 RESID 66 (E): HA 3.840 3.840 3.841 -0.001 RESID 66 (E): C 178.534 178.534 178.599 -0.065 RESID 66 (E): CA 59.481 59.481 59.311 0.170 RESID 66 (E): CB 29.103 29.103 28.686 0.417 RESID 66 (E): H 9.411 9.411 8.653 0.758 RESID 67 (D): N 118.581 118.581 120.495 -1.914 RESID 67 (D): HA 4.460 4.460 4.500 -0.040 RESID 67 (D): CA 56.503 56.503 56.696 -0.193 RESID 67 (D): CB 40.592 40.592 41.215 -0.623 RESID 67 (D): H 6.829 6.829 7.568 -0.739 RESID 68 (V): N 119.976 119.976 120.731 -0.755 RESID 68 (V): HA 3.640 3.640 3.385 0.255 RESID 68 (V): C 177.618 177.618 178.021 -0.403 RESID 68 (V): CA 65.070 65.070 66.465 -1.395 RESID 68 (V): CB 32.082 32.082 31.559 0.523 RESID 68 (V): H 7.410 7.410 8.087 -0.677 RESID 69 (V): N 116.944 116.944 118.396 -1.452 RESID 69 (V): HA 3.520 3.520 3.661 -0.141 RESID 69 (V): C 178.412 178.412 176.507 1.905 RESID 69 (V): CA 65.337 65.337 65.417 -0.080 RESID 69 (V): CB 32.036 32.036 32.421 -0.385 RESID 69 (V): H 8.270 8.270 8.512 -0.242 RESID 70 (G): N 107.728 107.728 106.308 1.420 RESID 70 (G): C 175.604 175.604 175.113 0.491 RESID 70 (G): CA 47.409 47.409 46.015 1.394 RESID 70 (G): H 7.410 7.410 8.145 -0.735 RESID 71 (G): N 110.879 110.879 106.298 4.581 RESID 71 (G): C 174.597 174.597 175.124 -0.527 RESID 71 (G): CA 45.176 45.176 44.694 0.482 RESID 71 (G): H 8.850 8.850 8.505 0.345 RESID 72 (C): N 118.581 118.581 119.239 -0.658 RESID 72 (C): HA 4.510 4.510 4.391 0.119 RESID 72 (C): C 174.262 174.262 175.442 -1.180 RESID 72 (C): CA 60.013 60.013 60.151 -0.138 RESID 72 (C): CB 29.295 29.295 28.721 0.574 RESID 72 (C): H 7.643 7.643 7.743 -0.100 RESID 73 (C): N 120.200 120.200 121.386 -1.186 RESID 73 (C): HA 4.534 4.534 4.598 -0.064 RESID 73 (C): C 173.377 173.377 173.624 -0.247 RESID 73 (C): CA 59.588 59.588 59.752 -0.164 RESID 73 (C): CB 28.046 28.046 27.901 0.145 RESID 73 (C): H 9.000 9.000 9.127 -0.127 RESID 74 (Y): N 119.073 119.073 118.584 0.489 RESID 74 (Y): HA 5.590 5.590 5.521 0.069 RESID 74 (Y): C 173.177 173.177 173.771 -0.594 RESID 74 (Y): CA 55.286 55.286 56.221 -0.935 RESID 74 (Y): CB 41.876 41.876 41.835 0.041 RESID 74 (Y): H 8.145 8.145 8.087 0.058 RESID 75 (R): N 115.555 115.555 119.470 -3.915 RESID 75 (R): HA 4.630 4.630 4.732 -0.102 RESID 75 (R): C 174.323 174.323 174.166 0.157 RESID 75 (R): CA 53.850 53.850 53.919 -0.070 RESID 75 (R): CB 33.100 33.100 35.089 -1.989 RESID 75 (R): H 9.010 9.010 8.620 0.390 RESID 76 (V): N 123.081 123.081 121.870 1.211 RESID 76 (V): HA 4.559 4.559 4.797 -0.238 RESID 76 (V): C 176.794 176.794 176.275 0.519 RESID 76 (V): CA 62.885 62.885 61.835 1.050 RESID 76 (V): CB 32.178 32.178 32.348 -0.170 RESID 76 (V): H 8.516 8.516 8.462 0.054 RESID 77 (N): N 125.850 125.850 125.482 0.368 RESID 77 (N): HA 4.870 4.870 4.839 0.031 RESID 77 (N): C 173.420 173.420 173.862 -0.442 RESID 77 (N): CA 52.036 52.036 53.180 -1.144 RESID 77 (N): CB 38.520 38.520 39.297 -0.777 RESID 77 (N): H 8.830 8.830 9.164 -0.334 RESID 78 (N): N 124.122 124.122 121.794 2.328 RESID 78 (N): HA 5.340 5.340 4.789 0.551 RESID 78 (N): C 178.320 178.320 176.275 2.045 RESID 78 (N): CA 51.974 51.974 51.406 0.568 RESID 78 (N): CB 37.070 37.070 37.472 -0.403 RESID 78 (N): H 8.674 8.674 8.392 0.282 RESID 79 (S): N 117.790 117.790 117.992 -0.202 RESID 79 (S): HA 4.130 4.130 4.094 0.036 RESID 79 (S): CA 62.100 62.100 61.583 0.517 RESID 79 (S): CB 63.000 63.000 63.221 -0.221 RESID 79 (S): H 8.120 8.120 8.339 -0.219 RESID 80 (L): N 121.409 121.409 121.915 -0.506 RESID 80 (L): HA 4.470 4.470 3.747 0.723 RESID 80 (L): C 177.679 177.679 178.368 -0.689 RESID 80 (L): CA 55.759 55.759 56.880 -1.121 RESID 80 (L): CB 41.500 41.500 41.309 0.191 RESID 80 (L): H 7.995 7.995 7.982 0.013 RESID 81 (D): N 121.703 121.703 119.537 2.166 RESID 81 (D): HA 5.126 5.126 4.270 0.856 RESID 81 (D): C 176.794 176.794 177.818 -1.024 RESID 81 (D): CA 56.400 56.400 57.568 -1.168 RESID 81 (D): CB 40.250 40.250 40.910 -0.660 RESID 81 (D): H 8.343 8.343 7.978 0.365 RESID 82 (H): HA 4.460 4.460 4.296 0.164 RESID 82 (H): C 175.269 175.269 176.925 -1.656 RESID 82 (H): CA 57.900 57.900 59.248 -1.348 RESID 82 (H): CB 29.766 29.766 30.102 -0.336 RESID 83 (E): N 118.678 118.678 118.374 0.304 RESID 83 (E): HA 4.160 4.160 4.035 0.125 RESID 83 (E): C 174.903 174.903 177.451 -2.548 RESID 83 (E): CA 56.800 56.800 58.281 -1.481 RESID 83 (E): CB 32.563 32.563 29.542 3.021 RESID 83 (E): H 7.480 7.480 7.802 -0.322 RESID 84 (Y): N 119.069 119.069 114.907 4.162 RESID 84 (Y): HA 4.730 4.730 4.811 -0.081 RESID 84 (Y): C 173.346 173.346 175.815 -2.469 RESID 84 (Y): CA 55.095 55.095 58.475 -3.380 RESID 84 (Y): CB 41.449 41.449 40.008 1.441 RESID 84 (Y): H 8.207 8.207 7.544 0.663 RESID 85 (Q): N 119.850 119.850 118.455 1.395 RESID 85 (Q): HA 4.792 4.792 4.813 -0.021 RESID 85 (Q): C 175.238 175.238 173.677 1.561 RESID 85 (Q): CA 53.100 53.100 53.633 -0.533 RESID 85 (Q): CB 29.488 29.488 29.808 -0.320 RESID 85 (Q): H 8.388 8.388 7.582 0.806 RESID 86 (P): HA 4.440 4.440 4.483 -0.043 RESID 86 (P): C 176.916 176.916 176.589 0.327 RESID 86 (P): CA 62.600 62.600 63.129 -0.529 RESID 86 (P): CB 31.648 31.648 32.129 -0.481 RESID 87 (R): N 120.985 120.985 121.662 -0.677 RESID 87 (R): HA 4.410 4.410 4.156 0.254 RESID 87 (R): CA 55.600 55.600 55.837 -0.237 RESID 87 (R): CB 30.670 30.670 29.894 0.776 RESID 87 (R): H 8.271 8.271 8.183 0.088 RESID 88 (P): HA 4.470 4.470 4.438 0.032 RESID 88 (P): CA 63.200 63.200 62.503 0.697 RESID 88 (P): CB 32.270 32.270 32.582 -0.312 RESID 89 (V): N 125.533 125.533 127.044 -1.511 RESID 89 (V): HA 3.490 3.490 3.663 -0.173 RESID 89 (V): C 176.733 176.733 177.928 -1.195 RESID 89 (V): CA 67.473 67.473 65.773 1.700 RESID 89 (V): CB 31.700 31.700 31.894 -0.194 RESID 89 (V): H 8.708 8.708 8.638 0.070 RESID 90 (E): N 117.208 117.208 119.282 -2.074 RESID 90 (E): HA 4.010 4.010 4.004 0.006 RESID 90 (E): C 179.510 179.510 178.950 0.560 RESID 90 (E): CA 59.800 59.800 59.717 0.083 RESID 90 (E): CB 28.719 28.719 29.343 -0.624 RESID 90 (E): H 9.360 9.360 8.958 0.402 RESID 91 (V): N 119.850 119.850 119.727 0.123 RESID 91 (V): HA 3.840 3.840 3.729 0.111 RESID 91 (V): C 178.381 178.381 177.733 0.648 RESID 91 (V): CA 64.906 64.906 66.495 -1.589 RESID 91 (V): CB 31.890 31.890 31.654 0.236 RESID 91 (V): H 7.137 7.137 7.520 -0.383 RESID 92 (I): N 122.443 122.443 120.923 1.520 RESID 92 (I): HA 3.300 3.300 3.803 -0.503 RESID 92 (I): C 177.766 177.766 178.344 -0.578 RESID 92 (I): CA 66.448 66.448 65.173 1.275 RESID 92 (I): CB 38.663 38.663 38.122 0.541 RESID 92 (I): H 8.010 8.010 7.330 0.680 RESID 93 (I): N 115.255 115.255 121.024 -5.769 RESID 93 (I): HA 3.514 3.514 3.587 -0.073 RESID 93 (I): C 177.984 177.984 177.867 0.117 RESID 93 (I): CA 64.959 64.959 65.924 -0.965 RESID 93 (I): CB 36.933 36.933 37.579 -0.646 RESID 93 (I): H 8.310 8.310 8.400 -0.090 RESID 94 (S): N 115.268 115.268 116.144 -0.876 RESID 94 (S): HA 4.120 4.120 4.146 -0.026 RESID 94 (S): C 176.886 176.886 176.684 0.202 RESID 94 (S): CA 62.300 62.300 62.377 -0.076 RESID 94 (S): H 7.929 7.929 8.230 -0.301 RESID 95 (S): N 117.795 117.795 119.155 -1.360 RESID 95 (S): HA 4.218 4.218 4.050 0.168 RESID 95 (S): C 176.886 176.886 176.370 0.516 RESID 95 (S): CA 62.100 62.100 61.878 0.222 RESID 95 (S): CB 63.000 63.000 63.086 -0.086 RESID 95 (S): H 8.160 8.160 8.230 -0.070 RESID 96 (A): HA 3.900 3.900 4.172 -0.272 RESID 96 (A): C 179.510 179.510 179.249 0.261 RESID 96 (A): CA 55.120 55.120 55.253 -0.133 RESID 96 (A): CB 19.686 19.686 18.430 1.256 RESID 96 (A): H 8.106 8.106 7.950 0.156 RESID 97 (K): N 115.846 115.846 116.667 -0.821 RESID 97 (K): HA 3.800 3.800 4.069 -0.269 RESID 97 (K): C 179.711 179.711 178.401 1.310 RESID 97 (K): CA 60.226 60.226 59.068 1.158 RESID 97 (K): CB 32.563 32.563 32.328 0.235 RESID 97 (K): H 8.240 8.240 7.951 0.289 RESID 98 (E): N 117.018 117.018 117.728 -0.710 RESID 98 (E): HA 4.140 4.140 4.227 -0.087 RESID 98 (E): C 177.313 177.313 177.950 -0.637 RESID 98 (E): CA 58.099 58.099 58.090 0.009 RESID 98 (E): CB 29.918 29.918 30.215 -0.297 RESID 98 (E): H 7.500 7.500 7.769 -0.269 RESID 99 (M): N 114.669 114.669 118.291 -3.622 RESID 99 (M): HA 4.520 4.520 4.414 0.106 RESID 99 (M): C 175.909 175.909 176.847 -0.938 RESID 99 (M): CA 55.049 55.049 57.298 -2.249 RESID 99 (M): CB 33.716 33.716 33.733 -0.018 RESID 99 (M): H 7.380 7.380 8.321 -0.941 RESID 100 (V): N 119.167 119.167 119.460 -0.293 RESID 100 (V): HA 3.250 3.250 3.484 -0.234 RESID 100 (V): C 177.038 177.038 176.525 0.513 RESID 100 (V): CA 65.916 65.916 65.115 0.801 RESID 100 (V): CB 31.410 31.410 31.893 -0.483 RESID 100 (V): H 7.060 7.060 7.889 -0.829 RESID 101 (G): N 116.705 116.705 116.090 0.615 RESID 101 (G): C 174.750 174.750 174.466 0.284 RESID 101 (G): CA 44.431 44.431 45.143 -0.712 RESID 101 (G): H 8.971 8.971 8.889 0.082 RESID 102 (Q): N 120.004 120.004 120.531 -0.527 RESID 102 (Q): HA 4.208 4.208 4.402 -0.194 RESID 102 (Q): C 174.994 174.994 175.285 -0.291 RESID 102 (Q): CA 56.663 56.663 56.143 0.520 RESID 102 (Q): CB 29.000 29.000 29.765 -0.765 RESID 102 (Q): H 8.120 8.120 8.088 0.032 RESID 103 (K): N 120.534 120.534 122.097 -1.563 RESID 103 (K): HA 5.220 5.220 5.202 0.018 RESID 103 (K): C 176.733 176.733 175.848 0.885 RESID 103 (K): CA 54.642 54.642 55.014 -0.372 RESID 103 (K): CB 34.196 34.196 35.879 -1.683 RESID 103 (K): H 8.343 8.343 8.515 -0.172 RESID 104 (M): N 119.872 119.872 120.390 -0.518 RESID 104 (M): HA 4.710 4.710 4.659 0.051 RESID 104 (M): C 174.231 174.231 174.185 0.046 RESID 104 (M): CA 54.276 54.276 54.912 -0.636 RESID 104 (M): CB 36.695 36.695 37.342 -0.647 RESID 104 (M): H 8.544 8.544 8.366 0.178 RESID 105 (K): N 121.148 121.148 119.065 2.083 RESID 105 (K): HA 4.370 4.370 4.302 0.068 RESID 105 (K): C 175.517 175.517 174.518 0.999 RESID 105 (K): CA 57.000 57.000 55.348 1.652 RESID 105 (K): CB 32.851 32.851 33.850 -0.999 RESID 105 (K): H 8.330 8.330 7.746 0.584 RESID 106 (Y): CA 59.647 59.647 57.558 2.089 RESID 106 (Y): CB 38.086 38.086 38.514 -0.428 RESID 107 (S): N 114.669 114.669 114.581 0.088 RESID 107 (S): HA 4.507 4.507 4.256 0.251 RESID 107 (S): C 178.002 178.002 173.659 4.343 RESID 107 (S): CA 55.552 55.552 58.127 -2.575 RESID 107 (S): CB 74.790 74.790 63.741 11.049 RESID 107 (S): H 8.290 8.290 8.447 -0.157 RESID 108 (I): HA 4.221 4.221 4.314 -0.093 RESID 108 (I): CA 60.800 60.800 60.718 0.082 RESID 108 (I): CB 38.400 38.400 38.031 0.369 RESID 109 (V): HA 4.130 4.130 3.742 0.388 RESID 109 (V): CA 62.670 62.670 65.939 -3.269 RESID 109 (V): CB 32.530 32.530 31.262 1.268 RESID 110 (S): HA 4.360 4.360 4.391 -0.031 RESID 110 (S): C 174.079 174.079 177.054 -2.975 RESID 110 (S): CA 58.670 58.670 61.379 -2.709 RESID 110 (S): CB 63.736 63.736 62.820 0.916 RESID 110 (S): H 8.130 8.130 8.470 -0.340 RESID 111 (R): N 121.671 121.671 122.049 -0.378 RESID 111 (R): HA 4.250 4.250 4.147 0.103 RESID 111 (R): C 175.391 175.391 177.736 -2.345 RESID 111 (R): CA 56.237 56.237 57.819 -1.582 RESID 111 (R): CB 30.687 30.687 29.710 0.977 RESID 111 (R): H 8.239 8.239 7.861 0.378 RESID 112 (N): N 121.899 121.899 120.119 1.780 RESID 112 (N): HA 4.790 4.790 4.610 0.180 RESID 112 (N): C 175.526 175.526 177.509 -1.983 RESID 112 (N): CA 55.705 55.705 57.036 -1.331 RESID 112 (N): CB 38.328 38.328 38.685 -0.357 RESID 112 (N): H 8.110 8.110 8.430 -0.320 RESID 113 (C): HA 4.488 4.488 4.644 -0.156 RESID 113 (C): C 176.337 176.337 176.732 -0.395 RESID 113 (C): CA 61.609 61.609 62.157 -0.548 RESID 113 (C): CB 27.200 27.200 28.399 -1.199 RESID 113 (C): H 7.120 7.120 8.223 -1.103 RESID 114 (E): N 124.923 124.923 122.740 2.183 RESID 114 (E): HA 3.448 3.448 3.993 -0.545 RESID 114 (E): C 177.862 177.862 178.630 -0.768 RESID 114 (E): CA 58.577 58.577 59.807 -1.230 RESID 114 (E): CB 30.110 30.110 29.693 0.417 RESID 114 (E): H 7.780 7.780 8.112 -0.332 RESID 115 (H): N 119.320 119.320 119.073 0.247 RESID 115 (H): HA 4.370 4.370 4.204 0.166 RESID 115 (H): C 177.161 177.161 177.486 -0.325 RESID 115 (H): CA 58.600 58.600 58.556 0.044 RESID 115 (H): CB 30.400 30.400 30.020 0.380 RESID 115 (H): H 8.047 8.047 8.709 -0.662 RESID 116 (F): N 117.150 117.150 121.351 -4.201 RESID 116 (F): HA 4.350 4.350 4.137 0.213 RESID 116 (F): CA 61.077 61.077 60.952 0.125 RESID 116 (F): CB 39.700 39.700 38.947 0.753 RESID 116 (F): H 8.164 8.164 8.371 -0.207 RESID 117 (V): N 108.248 108.248 115.303 -7.055 RESID 117 (V): HA 3.850 3.850 3.044 0.806 RESID 117 (V): C 177.984 177.984 177.656 0.328 RESID 117 (V): CA 64.427 64.427 65.391 -0.964 RESID 117 (V): CB 30.398 30.398 29.848 0.550 RESID 117 (V): H 7.142 7.142 8.204 -1.062 RESID 118 (T): N 117.385 117.385 118.176 -0.791 RESID 118 (T): HA 4.030 4.030 3.878 0.152 RESID 118 (T): C 178.253 178.253 176.738 1.515 RESID 118 (T): CA 66.714 66.714 67.681 -0.967 RESID 118 (T): CB 68.271 68.271 68.408 -0.137 RESID 118 (T): H 8.435 8.435 8.030 0.405 RESID 119 (Q): N 121.710 121.710 120.237 1.473 RESID 119 (Q): HA 3.890 3.890 4.032 -0.142 RESID 119 (Q): CA 58.849 58.849 58.768 0.081 RESID 119 (Q): CB 27.730 27.730 28.383 -0.653 RESID 119 (Q): H 8.063 8.063 8.184 -0.121 RESID 120 (L): N 117.995 117.995 117.487 0.508 RESID 120 (L): HA 3.840 3.840 4.048 -0.208 RESID 120 (L): C 178.351 178.351 178.440 -0.089 RESID 120 (L): CA 57.360 57.360 57.668 -0.308 RESID 120 (L): CB 42.076 42.076 41.875 0.201 RESID 120 (L): H 6.858 6.858 7.444 -0.586 RESID 121 (R): N 117.193 117.193 116.665 0.528 RESID 121 (R): HA 3.920 3.920 4.247 -0.327 RESID 121 (R): C 175.330 175.330 177.886 -2.556 RESID 121 (R): CA 59.200 59.200 57.548 1.652 RESID 121 (R): CB 30.256 30.256 29.324 0.932 RESID 121 (R): H 7.650 7.650 7.642 0.008 RESID 122 (Y): N 111.968 111.968 123.402 -11.434 RESID 122 (Y): HA 4.640 4.640 4.346 0.294 RESID 122 (Y): C 176.794 176.794 177.375 -0.581 RESID 122 (Y): CA 58.577 58.577 59.462 -0.885 RESID 122 (Y): CB 39.674 39.674 37.927 1.747 RESID 122 (Y): H 8.110 8.110 8.414 -0.304 RESID 123 (G): N 109.613 109.613 105.766 3.847 RESID 123 (G): C 172.370 172.370 175.080 -2.710 RESID 123 (G): CA 45.016 45.016 45.831 -0.815 RESID 123 (G): H 7.970 7.970 8.508 -0.538 RESID 124 (K): N 118.288 118.288 117.538 0.750 RESID 124 (K): HA 4.340 4.340 4.481 -0.141 RESID 124 (K): C 174.514 174.514 176.533 -2.019 RESID 124 (K): CA 55.440 55.440 55.687 -0.247 RESID 124 (K): CB 33.908 33.908 34.324 -0.416 RESID 124 (K): H 7.540 7.540 7.583 -0.043 N HA C CA CB H RESID 7 (E): -1.502 -0.150 -0.022 0.200 -2.092 -0.207 RESID 8 (P): ----- -0.025 ----- -0.283 -0.435 ----- RESID 9 (K): 2.374 0.204 -0.817 1.024 -1.488 1.250 RESID 10 (P): ----- -0.944 ----- 1.122 -0.671 ----- RESID 11 (G): -1.740 ----- -2.096 -0.272 ----- 0.352 RESID 12 (D): -0.129 -0.121 0.920 1.913 -0.682 0.358 RESID 13 (L): -1.205 0.009 -0.645 -0.347 -0.905 0.521 RESID 14 (I): -3.911 -0.068 -3.527 -2.818 0.574 -0.201 RESID 15 (E): 0.959 -1.550 -2.043 -1.355 1.234 -0.629 RESID 16 (I): 0.416 -0.484 0.093 2.388 2.561 -0.659 RESID 17 (F): -3.162 -0.248 0.747 2.539 -0.879 -0.110 RESID 18 (R): 1.237 0.612 -0.263 -0.678 0.553 -0.459 RESID 19 (L): 3.530 1.272 -0.345 1.910 -0.981 1.304 RESID 20 (G): 7.008 ----- -0.650 0.046 ----- 0.364 RESID 21 (Y): -2.001 0.049 -0.984 -0.399 -2.358 0.165 RESID 22 (E): -6.248 0.115 0.925 1.766 0.170 0.574 RESID 23 (H): -1.859 0.743 -1.994 -0.707 0.793 0.041 RESID 24 (W): 3.587 0.369 -0.942 -0.954 1.572 -2.096 RESID 25 (A): -2.582 -0.783 -2.233 -0.418 -0.173 -0.238 RESID 26 (L): -3.124 -0.012 0.030 0.567 1.426 -0.263 RESID 27 (Y): -1.708 0.043 -0.249 1.474 1.375 1.337 RESID 28 (I): -2.967 0.315 -0.619 -1.229 0.402 0.383 RESID 29 (G): ----- ----- ----- -0.399 ----- -0.692 RESID 30 (D): ----- 0.160 -51.888 0.556 0.657 ----- RESID 31 (G): 12.553 ----- 1.535 0.701 ----- 0.351 RESID 32 (Y): -0.477 -0.274 0.080 1.276 0.610 0.468 RESID 33 (V): -6.073 0.166 0.147 -2.607 -0.887 -0.145 RESID 34 (I): -3.453 0.160 -0.699 0.861 2.157 0.297 RESID 35 (H): 0.298 -0.441 -2.368 -0.001 1.226 -0.199 RESID 36 (L): 0.195 -0.497 -1.876 0.488 -1.773 0.862 RESID 37 (A): -1.967 -0.636 -0.248 0.181 0.355 -0.998 RESID 39 (P): ----- -0.207 ----- -0.138 -0.450 ----- RESID 41 (E): ----- 0.133 ----- -0.800 1.291 ----- RESID 42 (Y): ----- 0.113 ----- ----- ----- ----- RESID 43 (P): ----- 0.061 ----- 0.211 -0.339 ----- RESID 44 (G): -1.992 ----- -0.355 0.405 ----- -0.463 RESID 45 (A): 0.785 0.224 -4.555 -0.810 1.669 0.743 RESID 46 (G): 1.355 ----- -0.372 -0.165 ----- -0.373 RESID 47 (S): ----- ----- 3.444 2.636 10.419 ----- RESID 48 (S): 1.323 -0.085 3.472 -6.490 5.473 -0.798 RESID 49 (S): ----- -0.125 0.601 -0.166 -0.488 ----- RESID 50 (V): 2.029 -0.203 2.077 0.934 -2.009 0.010 RESID 51 (F): ----- -0.493 ----- -0.464 -0.088 ----- RESID 52 (S): 0.424 0.091 0.507 -1.091 0.854 0.381 RESID 53 (V): 5.641 -0.168 1.709 1.764 -2.299 0.801 RESID 54 (L): 2.796 0.015 0.370 -0.411 -0.403 -0.119 RESID 55 (S): 3.475 -0.365 ----- 1.056 -0.535 0.472 RESID 56 (N): ----- -0.026 -0.101 -0.239 -0.808 ----- RESID 57 (S): -2.592 0.480 -1.059 -0.685 0.857 -0.278 RESID 58 (A): 0.882 0.179 -1.109 -0.723 2.251 -0.196 RESID 59 (E): 0.132 -0.107 0.881 -0.897 -0.147 -0.657 RESID 60 (V): -1.953 0.235 1.700 0.024 -1.140 -0.444 RESID 61 (K): 1.341 0.204 -0.079 1.314 1.652 0.364 RESID 62 (R): 0.744 0.352 0.106 -0.978 -0.361 0.250 RESID 63 (E): -0.999 0.331 0.395 -0.415 3.727 -0.200 RESID 64 (R): 0.538 -0.584 0.413 0.641 -0.942 0.572 RESID 65 (L): -2.026 -0.255 0.154 0.357 -0.463 0.183 RESID 66 (E): -1.068 -0.001 -0.065 0.170 0.417 0.758 RESID 67 (D): -1.914 -0.040 ----- -0.193 -0.623 -0.739 RESID 68 (V): -0.755 0.255 -0.403 -1.395 0.523 -0.677 RESID 69 (V): -1.452 -0.141 1.905 -0.080 -0.385 -0.242 RESID 70 (G): 1.420 ----- 0.491 1.394 ----- -0.735 RESID 71 (G): 4.581 ----- -0.527 0.482 ----- 0.345 RESID 72 (C): -0.658 0.119 -1.180 -0.138 0.574 -0.100 RESID 73 (C): -1.186 -0.064 -0.247 -0.164 0.145 -0.127 RESID 74 (Y): 0.489 0.069 -0.594 -0.935 0.041 0.058 RESID 75 (R): -3.915 -0.102 0.157 -0.070 -1.989 0.390 RESID 76 (V): 1.211 -0.238 0.519 1.050 -0.170 0.054 RESID 77 (N): 0.368 0.031 -0.442 -1.144 -0.777 -0.334 RESID 78 (N): 2.328 0.551 2.045 0.568 -0.403 0.282 RESID 79 (S): -0.202 0.036 ----- 0.517 -0.221 -0.219 RESID 80 (L): -0.506 0.723 -0.689 -1.121 0.191 0.013 RESID 81 (D): 2.166 0.856 -1.024 -1.168 -0.660 0.365 RESID 82 (H): ----- 0.164 -1.656 -1.348 -0.336 ----- RESID 83 (E): 0.304 0.125 -2.548 -1.481 3.021 -0.322 RESID 84 (Y): 4.162 -0.081 -2.469 -3.380 1.441 0.663 RESID 85 (Q): 1.395 -0.021 1.561 -0.533 -0.320 0.806 RESID 86 (P): ----- -0.043 0.327 -0.529 -0.481 ----- RESID 87 (R): -0.677 0.254 ----- -0.237 0.776 0.088 RESID 88 (P): ----- 0.032 ----- 0.697 -0.312 ----- RESID 89 (V): -1.511 -0.173 -1.195 1.700 -0.194 0.070 RESID 90 (E): -2.074 0.006 0.560 0.083 -0.624 0.402 RESID 91 (V): 0.123 0.111 0.648 -1.589 0.236 -0.383 RESID 92 (I): 1.520 -0.503 -0.578 1.275 0.541 0.680 RESID 93 (I): -5.769 -0.073 0.117 -0.965 -0.646 -0.090 RESID 94 (S): -0.876 -0.026 0.202 -0.076 ----- -0.301 RESID 95 (S): -1.360 0.168 0.516 0.222 -0.086 -0.070 RESID 96 (A): ----- -0.272 0.261 -0.133 1.256 0.156 RESID 97 (K): -0.821 -0.269 1.310 1.158 0.235 0.289 RESID 98 (E): -0.710 -0.087 -0.637 0.009 -0.297 -0.269 RESID 99 (M): -3.622 0.106 -0.938 -2.249 -0.018 -0.941 RESID 100 (V): -0.293 -0.234 0.513 0.801 -0.483 -0.829 RESID 101 (G): 0.615 ----- 0.284 -0.712 ----- 0.082 RESID 102 (Q): -0.527 -0.194 -0.291 0.520 -0.765 0.032 RESID 103 (K): -1.563 0.018 0.885 -0.372 -1.683 -0.172 RESID 104 (M): -0.518 0.051 0.046 -0.636 -0.647 0.178 RESID 105 (K): 2.083 0.068 0.999 1.652 -0.999 0.584 RESID 106 (Y): ----- ----- ----- 2.089 -0.428 ----- RESID 107 (S): 0.088 0.251 4.343 -2.575 11.049 -0.157 RESID 108 (I): ----- -0.093 ----- 0.082 0.369 ----- RESID 109 (V): ----- 0.388 ----- -3.269 1.268 ----- RESID 110 (S): ----- -0.031 -2.975 -2.709 0.916 -0.340 RESID 111 (R): -0.378 0.103 -2.345 -1.582 0.977 0.378 RESID 112 (N): 1.780 0.180 -1.983 -1.331 -0.357 -0.320 RESID 113 (C): ----- -0.156 -0.395 -0.548 -1.199 -1.103 RESID 114 (E): 2.183 -0.545 -0.768 -1.230 0.417 -0.332 RESID 115 (H): 0.247 0.166 -0.325 0.044 0.380 -0.662 RESID 116 (F): -4.201 0.213 ----- 0.125 0.753 -0.207 RESID 117 (V): -7.055 0.806 0.328 -0.964 0.550 -1.062 RESID 118 (T): -0.791 0.152 1.515 -0.967 -0.137 0.405 RESID 119 (Q): 1.473 -0.142 ----- 0.081 -0.653 -0.121 RESID 120 (L): 0.508 -0.208 -0.089 -0.308 0.201 -0.586 RESID 121 (R): 0.528 -0.327 -2.556 1.652 0.932 0.008 RESID 122 (Y): -11.434 0.294 -0.581 -0.885 1.747 -0.304 RESID 123 (G): 3.847 ----- -2.710 -0.815 ----- -0.538 RESID 124 (K): 0.750 -0.141 -2.019 -0.247 -0.416 -0.043 DATA CS_STAT_INFO N RMS: 3.000 ppm Count: 95 Average Difference: 0.229 +/- 3.007 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 122 Average Difference: -0.046 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 5.437 ppm Count: 98 Average Difference: 0.760 +/- 5.411 ppm DATA CS_STAT_INFO CA RMS: 1.320 ppm Count: 116 Average Difference: 0.179 +/- 1.313 ppm DATA CS_STAT_INFO CB RMS: 1.910 ppm Count: 105 Average Difference: -0.318 +/- 1.892 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 99 Average Difference: 0.033 +/- 0.550 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 6 (Q): HA 4.299 4.299 4.631 -0.332 RESID 6 (Q): CA 55.174 55.174 55.349 -0.175 RESID 6 (Q): CB 29.776 29.776 30.640 -0.864 RESID 7 (E): N 124.232 124.232 118.914 5.318 RESID 7 (E): HA 4.497 4.497 4.826 -0.329 RESID 7 (E): C 174.079 174.079 173.846 0.233 RESID 7 (E): CA 53.950 53.950 54.298 -0.348 RESID 7 (E): CB 29.912 29.912 30.778 -0.866 RESID 7 (E): H 8.346 8.346 8.446 -0.100 RESID 8 (P): HA 4.360 4.360 4.575 -0.215 RESID 8 (P): CA 62.398 62.398 62.282 0.116 RESID 8 (P): CB 31.400 31.400 32.620 -1.220 RESID 9 (K): N 122.291 122.291 119.207 3.084 RESID 9 (K): HA 4.886 4.886 4.692 0.194 RESID 9 (K): C 174.180 174.180 175.222 -1.042 RESID 9 (K): CA 53.070 53.070 52.723 0.347 RESID 9 (K): CB 32.224 32.224 32.436 -0.212 RESID 9 (K): H 9.360 9.360 8.299 1.061 RESID 10 (P): HA 3.910 3.910 4.725 -0.815 RESID 10 (P): CA 64.534 64.534 63.362 1.172 RESID 10 (P): CB 31.263 31.263 32.012 -0.749 RESID 11 (G): N 112.911 112.911 112.689 0.222 RESID 11 (G): C 172.156 172.156 173.666 -1.510 RESID 11 (G): CA 44.963 44.963 45.282 -0.319 RESID 11 (G): H 9.370 9.370 9.104 0.266 RESID 12 (D): N 120.534 120.534 120.494 0.040 RESID 12 (D): HA 4.870 4.870 4.930 -0.060 RESID 12 (D): C 175.879 175.879 175.144 0.735 RESID 12 (D): CA 55.120 55.120 52.904 2.216 RESID 12 (D): CB 42.845 42.845 42.773 0.072 RESID 12 (D): H 8.280 8.280 7.749 0.531 RESID 13 (L): N 119.585 119.585 121.497 -1.912 RESID 13 (L): HA 4.968 4.968 4.857 0.111 RESID 13 (L): C 176.156 176.156 176.726 -0.570 RESID 13 (L): CA 53.900 53.900 54.618 -0.718 RESID 13 (L): CB 41.246 41.246 42.129 -0.883 RESID 13 (L): H 9.084 9.084 8.714 0.370 RESID 14 (I): N 121.397 121.397 124.594 -3.197 RESID 14 (I): HA 4.610 4.610 4.669 -0.059 RESID 14 (I): C 172.370 172.370 175.147 -2.777 RESID 14 (I): CA 57.992 57.992 60.622 -2.630 RESID 14 (I): CB 39.097 39.097 38.773 0.325 RESID 14 (I): H 9.220 9.220 9.374 -0.154 RESID 15 (E): N 129.258 129.258 128.902 0.356 RESID 15 (E): HA 3.246 3.246 4.396 -1.149 RESID 15 (E): C 173.896 173.896 175.009 -1.113 RESID 15 (E): CA 54.323 54.323 55.153 -0.830 RESID 15 (E): CB 31.698 31.698 30.996 0.702 RESID 15 (E): H 8.630 8.630 9.272 -0.642 RESID 16 (I): N 125.034 125.034 126.672 -1.638 RESID 16 (I): HA 4.120 4.120 4.542 -0.422 RESID 16 (I): C 175.452 175.452 174.818 0.634 RESID 16 (I): CA 60.500 60.500 60.256 0.244 RESID 16 (I): CB 40.200 40.200 40.015 0.185 RESID 16 (I): H 8.568 8.568 9.104 -0.536 RESID 17 (F): N 126.755 126.755 129.426 -2.671 RESID 17 (F): HA 4.510 4.510 4.795 -0.285 RESID 17 (F): C 175.487 175.487 174.519 0.968 RESID 17 (F): CA 58.939 58.939 56.990 1.949 RESID 17 (F): CB 37.610 37.610 38.213 -0.603 RESID 17 (F): H 8.505 8.505 9.004 -0.499 RESID 18 (R): N 124.386 124.386 121.376 3.010 RESID 18 (R): HA 4.630 4.630 4.052 0.578 RESID 18 (R): C 175.244 175.244 176.846 -1.602 RESID 18 (R): CA 54.482 54.482 57.165 -2.683 RESID 18 (R): CB 30.206 30.206 30.673 -0.467 RESID 18 (R): H 7.699 7.699 8.173 -0.474 RESID 19 (L): N 121.271 121.271 113.999 7.272 RESID 19 (L): HA 4.440 4.440 4.581 -0.141 RESID 19 (L): C 176.337 176.337 176.589 -0.252 RESID 19 (L): CA 56.400 56.400 54.047 2.353 RESID 19 (L): CB 40.296 40.296 41.292 -0.996 RESID 19 (L): H 8.158 8.158 7.179 0.979 RESID 20 (G): N 115.594 115.594 106.007 9.587 RESID 20 (G): C 173.438 173.438 173.136 0.302 RESID 20 (G): CA 45.870 45.870 45.035 0.835 RESID 20 (G): H 8.679 8.679 7.849 0.830 RESID 21 (Y): N 115.815 115.815 117.966 -2.151 RESID 21 (Y): HA 4.760 4.760 4.684 0.076 RESID 21 (Y): C 171.973 171.973 173.332 -1.359 RESID 21 (Y): CA 56.800 56.800 56.226 0.574 RESID 21 (Y): CB 38.520 38.520 40.055 -1.535 RESID 21 (Y): H 7.430 7.430 7.187 0.243 RESID 22 (E): N 116.614 116.614 124.754 -8.140 RESID 22 (E): HA 5.170 5.170 4.187 0.983 RESID 22 (E): C 175.269 175.269 174.962 0.307 RESID 22 (E): CA 56.190 56.190 56.076 0.114 RESID 22 (E): CB 32.082 32.082 28.503 3.579 RESID 22 (E): H 8.240 8.240 8.012 0.228 RESID 23 (H): N 122.075 122.075 125.778 -3.703 RESID 23 (H): HA 5.580 5.580 4.576 1.004 RESID 23 (H): C 172.584 172.584 174.564 -1.980 RESID 23 (H): CA 54.300 54.300 55.292 -0.992 RESID 23 (H): CB 34.388 34.388 31.415 2.973 RESID 23 (H): H 8.945 8.945 8.775 0.170 RESID 24 (W): N 124.449 124.449 126.270 -1.821 RESID 24 (W): HA 5.690 5.690 5.245 0.445 RESID 24 (W): C 174.597 174.597 175.584 -0.987 RESID 24 (W): CA 55.705 55.705 56.716 -1.011 RESID 24 (W): CB 33.377 33.377 31.417 1.960 RESID 24 (W): H 6.819 6.819 8.683 -1.864 RESID 25 (A): N 121.132 121.132 121.880 -0.748 RESID 25 (A): HA 4.876 4.876 5.642 -0.766 RESID 25 (A): C 173.041 173.041 175.075 -2.034 RESID 25 (A): CA 50.281 50.281 51.034 -0.753 RESID 25 (A): CB 22.953 22.953 23.375 -0.422 RESID 25 (A): H 9.340 9.340 9.247 0.093 RESID 26 (L): N 122.445 122.445 121.452 0.993 RESID 26 (L): HA 5.260 5.260 5.422 -0.162 RESID 26 (L): C 175.848 175.848 175.359 0.489 RESID 26 (L): CA 53.365 53.365 53.093 0.272 RESID 26 (L): CB 45.343 45.343 45.755 -0.412 RESID 26 (L): H 8.850 8.850 9.088 -0.238 RESID 27 (Y): N 127.978 127.978 129.031 -1.053 RESID 27 (Y): HA 4.770 4.770 4.830 -0.060 RESID 27 (Y): C 175.848 175.848 176.208 -0.360 RESID 27 (Y): CA 59.641 59.641 57.745 1.897 RESID 27 (Y): CB 38.670 38.670 37.215 1.455 RESID 27 (Y): H 9.747 9.747 8.468 1.279 RESID 28 (I): N 119.679 119.679 123.620 -3.941 RESID 28 (I): HA 4.557 4.557 4.281 0.276 RESID 28 (I): C 174.750 174.750 176.086 -1.336 RESID 28 (I): CA 60.519 60.519 61.838 -1.319 RESID 28 (I): CB 38.900 38.900 38.426 0.474 RESID 28 (I): H 8.207 8.207 8.038 0.169 RESID 29 (G): CA 44.000 44.000 44.794 -0.794 RESID 29 (G): H 6.600 6.600 7.278 -0.678 RESID 30 (D): HA 4.433 4.433 4.356 0.077 RESID 30 (D): C 124.898 124.898 176.446 -51.548 RESID 30 (D): CA 55.640 55.640 54.989 0.651 RESID 30 (D): CB 40.253 40.253 39.876 0.377 RESID 31 (G): N 124.953 124.953 113.092 11.861 RESID 31 (G): C 174.597 174.597 173.505 1.092 RESID 31 (G): CA 45.538 45.538 45.257 0.281 RESID 31 (G): H 8.123 8.123 7.810 0.313 RESID 32 (Y): N 120.143 120.143 121.114 -0.971 RESID 32 (Y): HA 4.930 4.930 4.915 0.015 RESID 32 (Y): C 174.689 174.689 175.084 -0.395 RESID 32 (Y): CA 58.737 58.737 58.120 0.617 RESID 32 (Y): CB 42.026 42.026 39.901 2.125 RESID 32 (Y): H 7.840 7.840 7.099 0.741 RESID 33 (V): N 110.190 110.190 116.433 -6.243 RESID 33 (V): HA 5.460 5.460 5.346 0.114 RESID 33 (V): C 174.689 174.689 174.623 0.066 RESID 33 (V): CA 57.301 57.301 59.840 -2.539 RESID 33 (V): CB 35.157 35.157 36.084 -0.927 RESID 33 (V): H 9.250 9.250 9.322 -0.072 RESID 34 (I): N 119.366 119.366 122.318 -2.952 RESID 34 (I): HA 5.576 5.576 5.295 0.281 RESID 34 (I): C 174.666 174.666 175.218 -0.552 RESID 34 (I): CA 60.173 60.173 59.197 0.976 RESID 34 (I): CB 41.065 41.065 39.621 1.444 RESID 34 (I): H 9.086 9.086 8.666 0.420 RESID 35 (H): N 123.066 123.066 120.986 2.080 RESID 35 (H): HA 5.150 5.150 5.387 -0.237 RESID 35 (H): C 170.661 170.661 173.198 -2.537 RESID 35 (H): CA 54.110 54.110 54.641 -0.531 RESID 35 (H): CB 34.940 34.940 32.581 2.359 RESID 35 (H): H 9.120 9.120 9.177 -0.057 RESID 36 (L): N 123.412 123.412 125.537 -2.125 RESID 36 (L): HA 4.130 4.130 4.488 -0.358 RESID 36 (L): C 172.919 172.919 175.424 -2.505 RESID 36 (L): CA 53.844 53.844 53.740 0.104 RESID 36 (L): CB 41.876 41.876 42.407 -0.531 RESID 36 (L): H 8.970 8.970 8.375 0.595 RESID 37 (A): N 129.220 129.220 130.360 -1.140 RESID 37 (A): HA 4.380 4.380 4.696 -0.316 RESID 37 (A): C 174.536 174.536 175.463 -0.927 RESID 37 (A): CA 49.536 49.536 49.379 0.157 RESID 37 (A): CB 19.500 19.500 18.627 0.873 RESID 37 (A): H 8.106 8.106 8.678 -0.572 RESID 39 (P): HA 4.390 4.390 4.852 -0.462 RESID 39 (P): CA 63.000 63.000 62.364 0.636 RESID 39 (P): CB 32.000 32.000 32.917 -0.917 RESID 41 (E): HA 4.270 4.270 4.619 -0.349 RESID 41 (E): CA 56.245 56.245 56.090 0.155 RESID 41 (E): CB 30.514 30.514 31.729 -1.215 RESID 42 (Y): HA 4.799 4.799 4.887 -0.088 RESID 43 (P): HA 4.420 4.420 4.367 0.053 RESID 43 (P): CA 63.480 63.480 63.697 -0.217 RESID 43 (P): CB 31.800 31.800 31.520 0.280 RESID 44 (G): N 109.025 109.025 111.218 -2.193 RESID 44 (G): C 173.926 173.926 174.113 -0.187 RESID 44 (G): CA 45.069 45.069 44.843 0.226 RESID 44 (G): H 8.020 8.020 8.531 -0.511 RESID 45 (A): N 123.500 123.500 124.115 -0.615 RESID 45 (A): HA 4.327 4.327 4.467 -0.140 RESID 45 (A): C 173.962 173.962 178.548 -4.586 RESID 45 (A): CA 52.800 52.800 52.107 0.693 RESID 45 (A): CB 19.470 19.470 19.223 0.247 RESID 45 (A): H 8.100 8.100 7.584 0.516 RESID 46 (G): N 108.126 108.126 111.315 -3.189 RESID 46 (G): C 174.292 174.292 174.079 0.213 RESID 46 (G): CA 45.293 45.293 46.647 -1.354 RESID 46 (G): H 8.420 8.420 8.497 -0.077 RESID 47 (S): C 178.417 178.417 174.397 4.020 RESID 47 (S): CA 59.694 59.694 58.975 0.719 RESID 47 (S): CB 75.808 75.808 64.960 10.848 RESID 48 (S): N 117.944 117.944 114.962 2.982 RESID 48 (S): HA 4.267 4.267 4.721 -0.454 RESID 48 (S): C 178.417 178.417 175.255 3.162 RESID 48 (S): CA 53.259 53.259 58.879 -5.620 RESID 48 (S): CB 68.612 68.612 63.954 4.658 RESID 48 (S): H 8.074 8.074 8.118 -0.044 RESID 49 (S): HA 4.456 4.456 4.442 0.014 RESID 49 (S): C 174.628 174.628 174.550 0.078 RESID 49 (S): CA 58.530 58.530 59.869 -1.339 RESID 49 (S): CB 63.582 63.582 64.391 -0.809 RESID 50 (V): N 120.507 120.507 117.283 3.224 RESID 50 (V): HA 4.059 4.059 4.264 -0.205 RESID 50 (V): C 175.818 175.818 173.505 2.313 RESID 50 (V): CA 62.700 62.700 61.793 0.907 RESID 50 (V): CB 32.416 32.416 33.667 -1.251 RESID 50 (V): H 7.924 7.924 7.089 0.835 RESID 51 (F): HA 4.630 4.630 4.869 -0.239 RESID 51 (F): CA 57.939 57.939 58.045 -0.107 RESID 51 (F): CB 39.470 39.470 40.131 -0.661 RESID 52 (S): N 116.798 116.798 115.348 1.450 RESID 52 (S): HA 4.436 4.436 4.490 -0.054 RESID 52 (S): C 174.445 174.445 174.460 -0.015 RESID 52 (S): CA 58.311 58.311 58.193 0.118 RESID 52 (S): CB 63.889 63.889 63.420 0.469 RESID 52 (S): H 8.029 8.029 8.044 -0.015 RESID 53 (V): N 120.917 120.917 123.851 -2.934 RESID 53 (V): HA 4.093 4.093 3.872 0.221 RESID 53 (V): C 176.184 176.184 176.397 -0.213 RESID 53 (V): CA 62.725 62.725 62.764 -0.039 RESID 53 (V): CB 32.416 32.416 31.758 0.658 RESID 53 (V): H 8.013 8.013 7.718 0.295 RESID 54 (L): N 123.756 123.756 131.071 -7.315 RESID 54 (L): HA 4.380 4.380 4.461 -0.081 RESID 54 (L): C 177.313 177.313 177.914 -0.601 RESID 54 (L): CA 55.287 55.287 56.489 -1.202 RESID 54 (L): CB 42.172 42.172 41.840 0.332 RESID 54 (L): H 8.118 8.118 8.767 -0.649 RESID 55 (S): N 115.595 115.595 116.061 -0.466 RESID 55 (S): HA 4.467 4.467 4.139 0.328 RESID 55 (S): CA 58.365 58.365 60.845 -2.480 RESID 55 (S): CB 63.793 63.793 62.516 1.278 RESID 55 (S): H 8.113 8.113 8.420 -0.307 RESID 56 (N): HA 4.900 4.900 4.871 0.029 RESID 56 (N): C 174.781 174.781 174.654 0.127 RESID 56 (N): CA 52.900 52.900 54.339 -1.439 RESID 56 (N): CB 39.200 39.200 39.044 0.156 RESID 57 (S): N 115.099 115.099 114.767 0.332 RESID 57 (S): HA 4.710 4.710 4.586 0.124 RESID 57 (S): C 172.919 172.919 173.103 -0.184 RESID 57 (S): CA 58.311 58.311 57.637 0.674 RESID 57 (S): CB 64.754 64.754 65.673 -0.919 RESID 57 (S): H 8.090 8.090 7.727 0.363 RESID 58 (A): N 125.210 125.210 124.147 1.063 RESID 58 (A): HA 4.513 4.513 4.863 -0.350 RESID 58 (A): C 174.658 174.658 175.601 -0.943 RESID 58 (A): CA 51.079 51.079 50.103 0.976 RESID 58 (A): CB 22.377 22.377 21.552 0.825 RESID 58 (A): H 8.550 8.550 8.880 -0.330 RESID 59 (E): N 120.283 120.283 120.161 0.122 RESID 59 (E): HA 5.033 5.033 5.030 0.003 RESID 59 (E): C 176.123 176.123 175.127 0.996 RESID 59 (E): CA 53.884 53.884 54.698 -0.814 RESID 59 (E): CB 34.292 34.292 34.290 0.002 RESID 59 (E): H 8.145 8.145 8.203 -0.058 RESID 60 (V): N 125.217 125.217 126.580 -1.363 RESID 60 (V): HA 4.330 4.330 4.003 0.327 RESID 60 (V): C 176.733 176.733 175.349 1.384 RESID 60 (V): CA 62.678 62.678 62.562 0.116 RESID 60 (V): CB 30.670 30.670 30.454 0.216 RESID 60 (V): H 8.509 8.509 8.979 -0.470 RESID 61 (K): N 129.209 129.209 127.187 2.022 RESID 61 (K): HA 4.900 4.900 4.600 0.300 RESID 61 (K): C 174.109 174.109 174.074 0.035 RESID 61 (K): CA 55.392 55.392 54.347 1.044 RESID 61 (K): CB 37.944 37.944 36.287 1.657 RESID 61 (K): H 9.070 9.070 8.598 0.472 RESID 62 (R): N 123.674 123.674 119.182 4.492 RESID 62 (R): HA 5.690 5.690 5.595 0.095 RESID 62 (R): C 175.757 175.757 174.880 0.877 RESID 62 (R): CA 54.323 54.323 54.651 -0.328 RESID 62 (R): CB 32.082 32.082 32.997 -0.915 RESID 62 (R): H 8.811 8.811 8.298 0.513 RESID 63 (E): N 124.876 124.876 119.190 5.686 RESID 63 (E): HA 4.990 4.990 4.662 0.328 RESID 63 (E): C 174.536 174.536 174.252 0.284 RESID 63 (E): CA 54.754 54.754 56.010 -1.256 RESID 63 (E): CB 36.983 36.983 31.642 5.341 RESID 63 (E): H 8.985 8.985 9.162 -0.177 RESID 64 (R): N 121.803 121.803 119.076 2.727 RESID 64 (R): HA 3.937 3.937 4.847 -0.910 RESID 64 (R): C 177.801 177.801 177.714 0.087 RESID 64 (R): CA 56.822 56.822 55.278 1.544 RESID 64 (R): CB 29.488 29.488 31.776 -2.288 RESID 64 (R): H 9.280 9.280 8.651 0.629 RESID 65 (L): N 124.627 124.627 125.392 -0.765 RESID 65 (L): HA 3.560 3.560 3.779 -0.219 RESID 65 (L): C 177.649 177.649 177.590 0.059 RESID 65 (L): CA 58.950 58.950 58.856 0.094 RESID 65 (L): CB 41.595 41.595 42.009 -0.414 RESID 65 (L): H 8.840 8.840 8.896 -0.056 RESID 66 (E): N 115.380 115.380 116.165 -0.785 RESID 66 (E): HA 3.840 3.840 3.873 -0.033 RESID 66 (E): C 178.534 178.534 178.291 0.243 RESID 66 (E): CA 59.481 59.481 59.175 0.306 RESID 66 (E): CB 29.103 29.103 28.473 0.630 RESID 66 (E): H 9.411 9.411 8.784 0.627 RESID 67 (D): N 118.581 118.581 120.929 -2.348 RESID 67 (D): HA 4.460 4.460 4.535 -0.075 RESID 67 (D): CA 56.503 56.503 56.903 -0.400 RESID 67 (D): CB 40.592 40.592 41.216 -0.624 RESID 67 (D): H 6.829 6.829 7.679 -0.850 RESID 68 (V): N 119.976 119.976 120.709 -0.733 RESID 68 (V): HA 3.640 3.640 3.443 0.197 RESID 68 (V): C 177.618 177.618 178.188 -0.570 RESID 68 (V): CA 65.070 65.070 66.448 -1.378 RESID 68 (V): CB 32.082 32.082 31.395 0.688 RESID 68 (V): H 7.410 7.410 8.134 -0.724 RESID 69 (V): N 116.944 116.944 117.202 -0.258 RESID 69 (V): HA 3.520 3.520 3.719 -0.199 RESID 69 (V): C 178.412 178.412 176.875 1.537 RESID 69 (V): CA 65.337 65.337 64.444 0.893 RESID 69 (V): CB 32.036 32.036 32.003 0.033 RESID 69 (V): H 8.270 8.270 8.408 -0.138 RESID 70 (G): N 107.728 107.728 108.199 -0.471 RESID 70 (G): C 175.604 175.604 175.299 0.305 RESID 70 (G): CA 47.409 47.409 46.554 0.855 RESID 70 (G): H 7.410 7.410 7.863 -0.453 RESID 71 (G): N 110.879 110.879 110.675 0.204 RESID 71 (G): C 174.597 174.597 175.243 -0.646 RESID 71 (G): CA 45.176 45.176 44.610 0.566 RESID 71 (G): H 8.850 8.850 8.542 0.308 RESID 72 (C): N 118.581 118.581 118.797 -0.216 RESID 72 (C): HA 4.510 4.510 4.504 0.006 RESID 72 (C): C 174.262 174.262 175.151 -0.889 RESID 72 (C): CA 60.013 60.013 59.794 0.219 RESID 72 (C): CB 29.295 29.295 29.269 0.026 RESID 72 (C): H 7.643 7.643 7.765 -0.122 RESID 73 (C): N 120.200 120.200 121.699 -1.499 RESID 73 (C): HA 4.534 4.534 4.667 -0.133 RESID 73 (C): C 173.377 173.377 173.467 -0.090 RESID 73 (C): CA 59.588 59.588 59.707 -0.119 RESID 73 (C): CB 28.046 28.046 28.697 -0.651 RESID 73 (C): H 9.000 9.000 9.018 -0.018 RESID 74 (Y): N 119.073 119.073 118.992 0.081 RESID 74 (Y): HA 5.590 5.590 5.565 0.025 RESID 74 (Y): C 173.177 173.177 173.687 -0.510 RESID 74 (Y): CA 55.286 55.286 56.004 -0.718 RESID 74 (Y): CB 41.876 41.876 41.479 0.397 RESID 74 (Y): H 8.145 8.145 8.144 0.001 RESID 75 (R): N 115.555 115.555 118.557 -3.002 RESID 75 (R): HA 4.630 4.630 4.536 0.094 RESID 75 (R): C 174.323 174.323 174.090 0.233 RESID 75 (R): CA 53.850 53.850 54.081 -0.231 RESID 75 (R): CB 33.100 33.100 34.618 -1.518 RESID 75 (R): H 9.010 9.010 8.661 0.349 RESID 76 (V): N 123.081 123.081 123.824 -0.743 RESID 76 (V): HA 4.559 4.559 4.669 -0.110 RESID 76 (V): C 176.794 176.794 176.369 0.425 RESID 76 (V): CA 62.885 62.885 62.683 0.202 RESID 76 (V): CB 32.178 32.178 31.759 0.419 RESID 76 (V): H 8.516 8.516 8.608 -0.092 RESID 77 (N): N 125.850 125.850 127.249 -1.399 RESID 77 (N): HA 4.870 4.870 4.663 0.207 RESID 77 (N): C 173.420 173.420 175.907 -2.487 RESID 77 (N): CA 52.036 52.036 54.621 -2.585 RESID 77 (N): CB 38.520 38.520 40.006 -1.486 RESID 77 (N): H 8.830 8.830 9.030 -0.200 RESID 78 (N): N 124.122 124.122 116.482 7.640 RESID 78 (N): HA 5.340 5.340 4.624 0.716 RESID 78 (N): C 178.320 178.320 175.960 2.360 RESID 78 (N): CA 51.974 51.974 54.739 -2.765 RESID 78 (N): CB 37.070 37.070 37.650 -0.580 RESID 78 (N): H 8.674 8.674 8.662 0.012 RESID 79 (S): N 117.790 117.790 115.035 2.755 RESID 79 (S): HA 4.130 4.130 4.181 -0.051 RESID 79 (S): CA 62.100 62.100 61.654 0.445 RESID 79 (S): CB 63.000 63.000 63.365 -0.365 RESID 79 (S): H 8.120 8.120 8.746 -0.626 RESID 80 (L): N 121.409 121.409 120.715 0.694 RESID 80 (L): HA 4.470 4.470 3.776 0.694 RESID 80 (L): C 177.679 177.679 177.922 -0.243 RESID 80 (L): CA 55.759 55.759 57.921 -2.162 RESID 80 (L): CB 41.500 41.500 41.647 -0.147 RESID 80 (L): H 7.995 7.995 7.772 0.223 RESID 81 (D): N 121.703 121.703 118.523 3.180 RESID 81 (D): HA 5.126 5.126 4.320 0.806 RESID 81 (D): C 176.794 176.794 178.398 -1.604 RESID 81 (D): CA 56.400 56.400 57.839 -1.438 RESID 81 (D): CB 40.250 40.250 40.389 -0.139 RESID 81 (D): H 8.343 8.343 8.090 0.253 RESID 82 (H): HA 4.460 4.460 4.323 0.137 RESID 82 (H): C 175.269 175.269 176.762 -1.493 RESID 82 (H): CA 57.900 57.900 59.125 -1.225 RESID 82 (H): CB 29.766 29.766 29.896 -0.130 RESID 83 (E): N 118.678 118.678 117.597 1.081 RESID 83 (E): HA 4.160 4.160 4.054 0.106 RESID 83 (E): C 174.903 174.903 176.535 -1.632 RESID 83 (E): CA 56.800 56.800 57.764 -0.964 RESID 83 (E): CB 32.563 32.563 29.402 3.161 RESID 83 (E): H 7.480 7.480 7.604 -0.124 RESID 84 (Y): N 119.069 119.069 117.062 2.007 RESID 84 (Y): HA 4.730 4.730 4.607 0.123 RESID 84 (Y): C 173.346 173.346 175.874 -2.528 RESID 84 (Y): CA 55.095 55.095 59.153 -4.058 RESID 84 (Y): CB 41.449 41.449 40.109 1.340 RESID 84 (Y): H 8.207 8.207 7.367 0.840 RESID 85 (Q): N 119.850 119.850 117.489 2.361 RESID 85 (Q): HA 4.792 4.792 4.916 -0.124 RESID 85 (Q): C 175.238 175.238 173.917 1.321 RESID 85 (Q): CA 53.100 53.100 52.833 0.267 RESID 85 (Q): CB 29.488 29.488 30.345 -0.857 RESID 85 (Q): H 8.388 8.388 8.147 0.241 RESID 86 (P): HA 4.440 4.440 4.387 0.053 RESID 86 (P): C 176.916 176.916 176.420 0.496 RESID 86 (P): CA 62.600 62.600 63.343 -0.743 RESID 86 (P): CB 31.648 31.648 32.018 -0.370 RESID 87 (R): N 120.985 120.985 117.113 3.872 RESID 87 (R): HA 4.410 4.410 4.203 0.207 RESID 87 (R): CA 55.600 55.600 55.859 -0.259 RESID 87 (R): CB 30.670 30.670 29.573 1.097 RESID 87 (R): H 8.271 8.271 8.022 0.249 RESID 88 (P): HA 4.470 4.470 4.587 -0.117 RESID 88 (P): CA 63.200 63.200 62.493 0.707 RESID 88 (P): CB 32.270 32.270 31.389 0.881 RESID 89 (V): N 125.533 125.533 123.446 2.087 RESID 89 (V): HA 3.490 3.490 3.601 -0.111 RESID 89 (V): C 176.733 176.733 177.456 -0.723 RESID 89 (V): CA 67.473 67.473 66.459 1.014 RESID 89 (V): CB 31.700 31.700 31.462 0.238 RESID 89 (V): H 8.708 8.708 7.817 0.891 RESID 90 (E): N 117.208 117.208 119.098 -1.890 RESID 90 (E): HA 4.010 4.010 4.064 -0.054 RESID 90 (E): C 179.510 179.510 179.206 0.304 RESID 90 (E): CA 59.800 59.800 59.945 -0.145 RESID 90 (E): CB 28.719 28.719 28.991 -0.272 RESID 90 (E): H 9.360 9.360 8.594 0.766 RESID 91 (V): N 119.850 119.850 119.569 0.281 RESID 91 (V): HA 3.840 3.840 3.682 0.158 RESID 91 (V): C 178.381 178.381 177.491 0.890 RESID 91 (V): CA 64.906 64.906 65.911 -1.005 RESID 91 (V): CB 31.890 31.890 31.542 0.348 RESID 91 (V): H 7.137 7.137 7.891 -0.754 RESID 92 (I): N 122.443 122.443 121.648 0.795 RESID 92 (I): HA 3.300 3.300 3.887 -0.587 RESID 92 (I): C 177.766 177.766 178.635 -0.869 RESID 92 (I): CA 66.448 66.448 62.945 3.503 RESID 92 (I): CB 38.663 38.663 36.724 1.939 RESID 92 (I): H 8.010 8.010 7.547 0.463 RESID 93 (I): N 115.255 115.255 120.871 -5.616 RESID 93 (I): HA 3.514 3.514 3.591 -0.077 RESID 93 (I): C 177.984 177.984 178.194 -0.210 RESID 93 (I): CA 64.959 64.959 65.983 -1.024 RESID 93 (I): CB 36.933 36.933 37.462 -0.529 RESID 93 (I): H 8.310 8.310 8.436 -0.126 RESID 94 (S): N 115.268 115.268 115.260 0.008 RESID 94 (S): HA 4.120 4.120 4.090 0.030 RESID 94 (S): C 176.886 176.886 176.515 0.371 RESID 94 (S): CA 62.300 62.300 62.435 -0.135 RESID 94 (S): H 7.929 7.929 8.367 -0.438 RESID 95 (S): N 117.795 117.795 118.370 -0.575 RESID 95 (S): HA 4.218 4.218 4.081 0.137 RESID 95 (S): C 176.886 176.886 176.330 0.556 RESID 95 (S): CA 62.100 62.100 61.201 0.899 RESID 95 (S): CB 63.000 63.000 62.872 0.128 RESID 95 (S): H 8.160 8.160 8.137 0.023 RESID 96 (A): HA 3.900 3.900 4.055 -0.155 RESID 96 (A): C 179.510 179.510 179.471 0.039 RESID 96 (A): CA 55.120 55.120 55.399 -0.279 RESID 96 (A): CB 19.686 19.686 18.359 1.327 RESID 96 (A): H 8.106 8.106 8.294 -0.188 RESID 97 (K): N 115.846 115.846 118.126 -2.280 RESID 97 (K): HA 3.800 3.800 4.060 -0.260 RESID 97 (K): C 179.711 179.711 178.832 0.879 RESID 97 (K): CA 60.226 60.226 58.865 1.361 RESID 97 (K): CB 32.563 32.563 32.383 0.180 RESID 97 (K): H 8.240 8.240 8.035 0.205 RESID 98 (E): N 117.018 117.018 118.731 -1.713 RESID 98 (E): HA 4.140 4.140 4.156 -0.016 RESID 98 (E): C 177.313 177.313 178.210 -0.897 RESID 98 (E): CA 58.099 58.099 58.523 -0.424 RESID 98 (E): CB 29.918 29.918 29.971 -0.053 RESID 98 (E): H 7.500 7.500 8.036 -0.536 RESID 99 (M): N 114.669 114.669 118.484 -3.815 RESID 99 (M): HA 4.520 4.520 4.248 0.272 RESID 99 (M): C 175.909 175.909 176.521 -0.612 RESID 99 (M): CA 55.049 55.049 58.206 -3.157 RESID 99 (M): CB 33.716 33.716 33.648 0.068 RESID 99 (M): H 7.380 7.380 8.293 -0.913 RESID 100 (V): N 119.167 119.167 118.655 0.512 RESID 100 (V): HA 3.250 3.250 3.538 -0.288 RESID 100 (V): C 177.038 177.038 176.462 0.576 RESID 100 (V): CA 65.916 65.916 65.140 0.776 RESID 100 (V): CB 31.410 31.410 31.955 -0.545 RESID 100 (V): H 7.060 7.060 7.897 -0.838 RESID 101 (G): N 116.705 116.705 115.354 1.351 RESID 101 (G): C 174.750 174.750 173.947 0.803 RESID 101 (G): CA 44.431 44.431 44.751 -0.320 RESID 101 (G): H 8.971 8.971 8.446 0.525 RESID 102 (Q): N 120.004 120.004 119.463 0.541 RESID 102 (Q): HA 4.208 4.208 4.455 -0.247 RESID 102 (Q): C 174.994 174.994 174.660 0.334 RESID 102 (Q): CA 56.663 56.663 55.474 1.189 RESID 102 (Q): CB 29.000 29.000 29.942 -0.942 RESID 102 (Q): H 8.120 8.120 7.852 0.268 RESID 103 (K): N 120.534 120.534 120.976 -0.442 RESID 103 (K): HA 5.220 5.220 5.026 0.194 RESID 103 (K): C 176.733 176.733 176.086 0.647 RESID 103 (K): CA 54.642 54.642 55.279 -0.637 RESID 103 (K): CB 34.196 34.196 34.228 -0.032 RESID 103 (K): H 8.343 8.343 8.399 -0.056 RESID 104 (M): N 119.872 119.872 121.250 -1.378 RESID 104 (M): HA 4.710 4.710 4.732 -0.022 RESID 104 (M): C 174.231 174.231 174.460 -0.229 RESID 104 (M): CA 54.276 54.276 54.325 -0.049 RESID 104 (M): CB 36.695 36.695 36.230 0.465 RESID 104 (M): H 8.544 8.544 9.004 -0.460 RESID 105 (K): N 121.148 121.148 123.849 -2.701 RESID 105 (K): HA 4.370 4.370 4.464 -0.094 RESID 105 (K): C 175.517 175.517 175.136 0.381 RESID 105 (K): CA 57.000 57.000 55.425 1.575 RESID 105 (K): CB 32.851 32.851 34.211 -1.360 RESID 105 (K): H 8.330 8.330 8.451 -0.121 RESID 106 (Y): CA 59.647 59.647 59.092 0.555 RESID 106 (Y): CB 38.086 38.086 38.458 -0.372 RESID 107 (S): N 114.669 114.669 115.036 -0.367 RESID 107 (S): HA 4.507 4.507 4.159 0.348 RESID 107 (S): C 178.002 178.002 173.972 4.030 RESID 107 (S): CA 55.552 55.552 58.064 -2.512 RESID 107 (S): CB 74.790 74.790 63.694 11.096 RESID 107 (S): H 8.290 8.290 8.505 -0.215 RESID 108 (I): HA 4.221 4.221 4.322 -0.101 RESID 108 (I): CA 60.800 60.800 60.803 -0.003 RESID 108 (I): CB 38.400 38.400 38.484 -0.084 RESID 109 (V): HA 4.130 4.130 3.667 0.463 RESID 109 (V): CA 62.670 62.670 65.700 -3.030 RESID 109 (V): CB 32.530 32.530 31.833 0.697 RESID 110 (S): HA 4.360 4.360 4.442 -0.082 RESID 110 (S): C 174.079 174.079 177.273 -3.194 RESID 110 (S): CA 58.670 58.670 61.650 -2.980 RESID 110 (S): CB 63.736 63.736 62.898 0.838 RESID 110 (S): H 8.130 8.130 8.324 -0.194 RESID 111 (R): N 121.671 121.671 121.513 0.158 RESID 111 (R): HA 4.250 4.250 4.317 -0.067 RESID 111 (R): C 175.391 175.391 178.113 -2.722 RESID 111 (R): CA 56.237 56.237 57.886 -1.649 RESID 111 (R): CB 30.687 30.687 29.798 0.889 RESID 111 (R): H 8.239 8.239 7.840 0.399 RESID 112 (N): N 121.899 121.899 119.867 2.032 RESID 112 (N): HA 4.790 4.790 4.750 0.040 RESID 112 (N): C 175.526 175.526 177.732 -2.206 RESID 112 (N): CA 55.705 55.705 57.111 -1.406 RESID 112 (N): CB 38.328 38.328 38.577 -0.249 RESID 112 (N): H 8.110 8.110 8.601 -0.491 RESID 113 (C): HA 4.488 4.488 4.500 -0.012 RESID 113 (C): C 176.337 176.337 176.603 -0.266 RESID 113 (C): CA 61.609 61.609 63.662 -2.053 RESID 113 (C): CB 27.200 27.200 28.133 -0.933 RESID 113 (C): H 7.120 7.120 8.352 -1.232 RESID 114 (E): N 124.923 124.923 121.934 2.989 RESID 114 (E): HA 3.448 3.448 4.041 -0.593 RESID 114 (E): C 177.862 177.862 178.534 -0.672 RESID 114 (E): CA 58.577 58.577 59.883 -1.306 RESID 114 (E): CB 30.110 30.110 29.668 0.442 RESID 114 (E): H 7.780 7.780 8.184 -0.404 RESID 115 (H): N 119.320 119.320 119.713 -0.393 RESID 115 (H): HA 4.370 4.370 4.325 0.045 RESID 115 (H): C 177.161 177.161 177.313 -0.152 RESID 115 (H): CA 58.600 58.600 59.115 -0.515 RESID 115 (H): CB 30.400 30.400 30.327 0.073 RESID 115 (H): H 8.047 8.047 8.814 -0.767 RESID 116 (F): N 117.150 117.150 120.975 -3.825 RESID 116 (F): HA 4.350 4.350 4.024 0.326 RESID 116 (F): CA 61.077 61.077 61.198 -0.121 RESID 116 (F): CB 39.700 39.700 39.035 0.665 RESID 116 (F): H 8.164 8.164 8.018 0.146 RESID 117 (V): N 108.248 108.248 115.128 -6.880 RESID 117 (V): HA 3.850 3.850 3.056 0.794 RESID 117 (V): C 177.984 177.984 177.574 0.410 RESID 117 (V): CA 64.427 64.427 65.408 -0.981 RESID 117 (V): CB 30.398 30.398 30.726 -0.328 RESID 117 (V): H 7.142 7.142 8.414 -1.272 RESID 118 (T): N 117.385 117.385 116.730 0.655 RESID 118 (T): HA 4.030 4.030 4.002 0.028 RESID 118 (T): C 178.253 178.253 176.086 2.167 RESID 118 (T): CA 66.714 66.714 67.608 -0.894 RESID 118 (T): CB 68.271 68.271 68.772 -0.500 RESID 118 (T): H 8.435 8.435 8.297 0.138 RESID 119 (Q): N 121.710 121.710 120.912 0.798 RESID 119 (Q): HA 3.890 3.890 4.056 -0.166 RESID 119 (Q): CA 58.849 58.849 58.107 0.742 RESID 119 (Q): CB 27.730 27.730 27.977 -0.247 RESID 119 (Q): H 8.063 8.063 7.844 0.219 RESID 120 (L): N 117.995 117.995 119.493 -1.498 RESID 120 (L): HA 3.840 3.840 3.962 -0.122 RESID 120 (L): C 178.351 178.351 179.175 -0.824 RESID 120 (L): CA 57.360 57.360 57.560 -0.200 RESID 120 (L): CB 42.076 42.076 41.780 0.296 RESID 120 (L): H 6.858 6.858 7.878 -1.020 RESID 121 (R): N 117.193 117.193 118.361 -1.168 RESID 121 (R): HA 3.920 3.920 4.072 -0.152 RESID 121 (R): C 175.330 175.330 177.378 -2.048 RESID 121 (R): CA 59.200 59.200 58.579 0.621 RESID 121 (R): CB 30.256 30.256 30.496 -0.240 RESID 121 (R): H 7.650 7.650 7.467 0.183 RESID 122 (Y): N 111.968 111.968 116.034 -4.066 RESID 122 (Y): HA 4.640 4.640 4.151 0.489 RESID 122 (Y): C 176.794 176.794 176.189 0.605 RESID 122 (Y): CA 58.577 58.577 58.923 -0.346 RESID 122 (Y): CB 39.674 39.674 36.656 3.018 RESID 122 (Y): H 8.110 8.110 8.203 -0.093 RESID 123 (G): N 109.613 109.613 107.566 2.047 RESID 123 (G): C 172.370 172.370 174.724 -2.354 RESID 123 (G): CA 45.016 45.016 45.787 -0.771 RESID 123 (G): H 7.970 7.970 7.984 -0.014 RESID 124 (K): N 118.288 118.288 120.000 -1.712 RESID 124 (K): HA 4.340 4.340 4.274 0.066 RESID 124 (K): C 174.514 174.514 175.746 -1.232 RESID 124 (K): CA 55.440 55.440 56.550 -1.110 RESID 124 (K): CB 33.908 33.908 32.695 1.213 RESID 124 (K): H 7.540 7.540 8.250 -0.710 N HA C CA CB H RESID 7 (E): 5.318 -0.329 0.233 -0.348 -0.866 -0.100 RESID 8 (P): ----- -0.215 ----- 0.116 -1.220 ----- RESID 9 (K): 3.084 0.194 -1.042 0.347 -0.212 1.061 RESID 10 (P): ----- -0.815 ----- 1.172 -0.749 ----- RESID 11 (G): 0.222 ----- -1.510 -0.319 ----- 0.266 RESID 12 (D): 0.040 -0.060 0.735 2.216 0.072 0.531 RESID 13 (L): -1.912 0.111 -0.570 -0.718 -0.883 0.370 RESID 14 (I): -3.197 -0.059 -2.777 -2.630 0.325 -0.154 RESID 15 (E): 0.356 -1.149 -1.113 -0.830 0.702 -0.642 RESID 16 (I): -1.638 -0.422 0.634 0.244 0.185 -0.536 RESID 17 (F): -2.671 -0.285 0.968 1.949 -0.603 -0.499 RESID 18 (R): 3.010 0.578 -1.602 -2.683 -0.467 -0.474 RESID 19 (L): 7.272 -0.141 -0.252 2.353 -0.996 0.979 RESID 20 (G): 9.587 ----- 0.302 0.835 ----- 0.830 RESID 21 (Y): -2.151 0.076 -1.359 0.574 -1.535 0.243 RESID 22 (E): -8.140 0.983 0.307 0.114 3.579 0.228 RESID 23 (H): -3.703 1.004 -1.980 -0.992 2.973 0.170 RESID 24 (W): -1.821 0.445 -0.987 -1.011 1.960 -1.864 RESID 25 (A): -0.748 -0.766 -2.034 -0.753 -0.422 0.093 RESID 26 (L): 0.993 -0.162 0.489 0.272 -0.412 -0.238 RESID 27 (Y): -1.053 -0.060 -0.360 1.897 1.455 1.279 RESID 28 (I): -3.941 0.276 -1.336 -1.319 0.474 0.169 RESID 29 (G): ----- ----- ----- -0.794 ----- -0.678 RESID 30 (D): ----- 0.077 -51.548 0.651 0.377 ----- RESID 31 (G): 11.861 ----- 1.092 0.281 ----- 0.313 RESID 32 (Y): -0.971 0.015 -0.395 0.617 2.125 0.741 RESID 33 (V): -6.243 0.114 0.066 -2.539 -0.927 -0.072 RESID 34 (I): -2.952 0.281 -0.552 0.976 1.444 0.420 RESID 35 (H): 2.080 -0.237 -2.537 -0.531 2.359 -0.057 RESID 36 (L): -2.125 -0.358 -2.505 0.104 -0.531 0.595 RESID 37 (A): -1.140 -0.316 -0.927 0.157 0.873 -0.572 RESID 39 (P): ----- -0.462 ----- 0.636 -0.917 ----- RESID 41 (E): ----- -0.349 ----- 0.155 -1.215 ----- RESID 42 (Y): ----- -0.088 ----- ----- ----- ----- RESID 43 (P): ----- 0.053 ----- -0.217 0.280 ----- RESID 44 (G): -2.193 ----- -0.187 0.226 ----- -0.511 RESID 45 (A): -0.615 -0.140 -4.586 0.693 0.247 0.516 RESID 46 (G): -3.189 ----- 0.213 -1.354 ----- -0.077 RESID 47 (S): ----- ----- 4.020 0.719 10.848 ----- RESID 48 (S): 2.982 -0.454 3.162 -5.620 4.658 -0.044 RESID 49 (S): ----- 0.014 0.078 -1.339 -0.809 ----- RESID 50 (V): 3.224 -0.205 2.313 0.907 -1.251 0.835 RESID 51 (F): ----- -0.239 ----- -0.107 -0.661 ----- RESID 52 (S): 1.450 -0.054 -0.015 0.118 0.469 -0.015 RESID 53 (V): -2.934 0.221 -0.213 -0.039 0.658 0.295 RESID 54 (L): -7.315 -0.081 -0.601 -1.202 0.332 -0.649 RESID 55 (S): -0.466 0.328 ----- -2.480 1.278 -0.307 RESID 56 (N): ----- 0.029 0.127 -1.439 0.156 ----- RESID 57 (S): 0.332 0.124 -0.184 0.674 -0.919 0.363 RESID 58 (A): 1.063 -0.350 -0.943 0.976 0.825 -0.330 RESID 59 (E): 0.122 0.003 0.996 -0.814 0.002 -0.058 RESID 60 (V): -1.363 0.327 1.384 0.116 0.216 -0.470 RESID 61 (K): 2.022 0.300 0.035 1.044 1.657 0.472 RESID 62 (R): 4.492 0.095 0.877 -0.328 -0.915 0.513 RESID 63 (E): 5.686 0.328 0.284 -1.256 5.341 -0.177 RESID 64 (R): 2.727 -0.910 0.087 1.544 -2.288 0.629 RESID 65 (L): -0.765 -0.219 0.059 0.094 -0.414 -0.056 RESID 66 (E): -0.785 -0.033 0.243 0.306 0.630 0.627 RESID 67 (D): -2.348 -0.075 ----- -0.400 -0.624 -0.850 RESID 68 (V): -0.733 0.197 -0.570 -1.378 0.688 -0.724 RESID 69 (V): -0.258 -0.199 1.537 0.893 0.033 -0.138 RESID 70 (G): -0.471 ----- 0.305 0.855 ----- -0.453 RESID 71 (G): 0.204 ----- -0.646 0.566 ----- 0.308 RESID 72 (C): -0.216 0.006 -0.889 0.219 0.026 -0.122 RESID 73 (C): -1.499 -0.133 -0.090 -0.119 -0.651 -0.018 RESID 74 (Y): 0.081 0.025 -0.510 -0.718 0.397 0.001 RESID 75 (R): -3.002 0.094 0.233 -0.231 -1.518 0.349 RESID 76 (V): -0.743 -0.110 0.425 0.202 0.419 -0.092 RESID 77 (N): -1.399 0.207 -2.487 -2.585 -1.486 -0.200 RESID 78 (N): 7.640 0.716 2.360 -2.765 -0.580 0.012 RESID 79 (S): 2.755 -0.051 ----- 0.445 -0.365 -0.626 RESID 80 (L): 0.694 0.694 -0.243 -2.162 -0.147 0.223 RESID 81 (D): 3.180 0.806 -1.604 -1.438 -0.139 0.253 RESID 82 (H): ----- 0.137 -1.493 -1.225 -0.130 ----- RESID 83 (E): 1.081 0.106 -1.632 -0.964 3.161 -0.124 RESID 84 (Y): 2.007 0.123 -2.528 -4.058 1.340 0.840 RESID 85 (Q): 2.361 -0.124 1.321 0.267 -0.857 0.241 RESID 86 (P): ----- 0.053 0.496 -0.743 -0.370 ----- RESID 87 (R): 3.872 0.207 ----- -0.259 1.097 0.249 RESID 88 (P): ----- -0.117 ----- 0.707 0.881 ----- RESID 89 (V): 2.087 -0.111 -0.723 1.014 0.238 0.891 RESID 90 (E): -1.890 -0.054 0.304 -0.145 -0.272 0.766 RESID 91 (V): 0.281 0.158 0.890 -1.005 0.348 -0.754 RESID 92 (I): 0.795 -0.587 -0.869 3.503 1.939 0.463 RESID 93 (I): -5.616 -0.077 -0.210 -1.024 -0.529 -0.126 RESID 94 (S): 0.008 0.030 0.371 -0.135 ----- -0.438 RESID 95 (S): -0.575 0.137 0.556 0.899 0.128 0.023 RESID 96 (A): ----- -0.155 0.039 -0.279 1.327 -0.188 RESID 97 (K): -2.280 -0.260 0.879 1.361 0.180 0.205 RESID 98 (E): -1.713 -0.016 -0.897 -0.424 -0.053 -0.536 RESID 99 (M): -3.815 0.272 -0.612 -3.157 0.068 -0.913 RESID 100 (V): 0.512 -0.288 0.576 0.776 -0.545 -0.838 RESID 101 (G): 1.351 ----- 0.803 -0.320 ----- 0.525 RESID 102 (Q): 0.541 -0.247 0.334 1.189 -0.942 0.268 RESID 103 (K): -0.442 0.194 0.647 -0.637 -0.032 -0.056 RESID 104 (M): -1.378 -0.022 -0.229 -0.049 0.465 -0.460 RESID 105 (K): -2.701 -0.094 0.381 1.575 -1.360 -0.121 RESID 106 (Y): ----- ----- ----- 0.555 -0.372 ----- RESID 107 (S): -0.367 0.348 4.030 -2.512 11.096 -0.215 RESID 108 (I): ----- -0.101 ----- -0.003 -0.084 ----- RESID 109 (V): ----- 0.463 ----- -3.030 0.697 ----- RESID 110 (S): ----- -0.082 -3.194 -2.980 0.838 -0.194 RESID 111 (R): 0.158 -0.067 -2.722 -1.649 0.889 0.399 RESID 112 (N): 2.032 0.040 -2.206 -1.406 -0.249 -0.491 RESID 113 (C): ----- -0.012 -0.266 -2.053 -0.933 -1.232 RESID 114 (E): 2.989 -0.593 -0.672 -1.306 0.442 -0.404 RESID 115 (H): -0.393 0.045 -0.152 -0.515 0.073 -0.767 RESID 116 (F): -3.825 0.326 ----- -0.121 0.665 0.146 RESID 117 (V): -6.880 0.794 0.410 -0.981 -0.328 -1.272 RESID 118 (T): 0.655 0.028 2.167 -0.894 -0.500 0.138 RESID 119 (Q): 0.798 -0.166 ----- 0.742 -0.247 0.219 RESID 120 (L): -1.498 -0.122 -0.824 -0.200 0.296 -1.020 RESID 121 (R): -1.168 -0.152 -2.048 0.621 -0.240 0.183 RESID 122 (Y): -4.066 0.489 0.605 -0.346 3.018 -0.093 RESID 123 (G): 2.047 ----- -2.354 -0.771 ----- -0.014 RESID 124 (K): -1.712 0.066 -1.232 -1.110 1.213 -0.710 DATA CS_STAT_INFO N RMS: 3.228 ppm Count: 95 Average Difference: 0.094 +/- 3.243 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 122 Average Difference: -0.046 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 5.398 ppm Count: 98 Average Difference: 0.772 +/- 5.370 ppm DATA CS_STAT_INFO CA RMS: 1.389 ppm Count: 116 Average Difference: 0.332 +/- 1.354 ppm DATA CS_STAT_INFO CB RMS: 1.967 ppm Count: 105 Average Difference: -0.427 +/- 1.930 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 99 Average Difference: 0.036 +/- 0.546 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 6 (Q): HA 4.299 4.299 4.393 -0.094 RESID 6 (Q): CA 55.174 55.174 54.861 0.313 RESID 6 (Q): CB 29.776 29.776 31.245 -1.469 RESID 7 (E): N 124.232 124.232 124.507 -0.275 RESID 7 (E): HA 4.497 4.497 4.654 -0.157 RESID 7 (E): C 174.079 174.079 174.028 0.051 RESID 7 (E): CA 53.950 53.950 53.783 0.167 RESID 7 (E): CB 29.912 29.912 31.838 -1.926 RESID 7 (E): H 8.346 8.346 8.572 -0.226 RESID 8 (P): HA 4.360 4.360 4.459 -0.099 RESID 8 (P): CA 62.398 62.398 62.597 -0.199 RESID 8 (P): CB 31.400 31.400 32.411 -1.011 RESID 9 (K): N 122.291 122.291 117.550 4.741 RESID 9 (K): HA 4.886 4.886 4.297 0.589 RESID 9 (K): C 174.180 174.180 173.856 0.324 RESID 9 (K): CA 53.070 53.070 53.245 -0.175 RESID 9 (K): CB 32.224 32.224 31.805 0.419 RESID 9 (K): H 9.360 9.360 7.638 1.722 RESID 10 (P): HA 3.910 3.910 4.657 -0.747 RESID 10 (P): CA 64.534 64.534 64.003 0.531 RESID 10 (P): CB 31.263 31.263 31.551 -0.288 RESID 11 (G): N 112.911 112.911 113.924 -1.013 RESID 11 (G): C 172.156 172.156 174.059 -1.903 RESID 11 (G): CA 44.963 44.963 45.145 -0.182 RESID 11 (G): H 9.370 9.370 9.358 0.012 RESID 12 (D): N 120.534 120.534 122.240 -1.706 RESID 12 (D): HA 4.870 4.870 5.052 -0.182 RESID 12 (D): C 175.879 175.879 175.012 0.867 RESID 12 (D): CA 55.120 55.120 53.901 1.219 RESID 12 (D): CB 42.845 42.845 42.911 -0.066 RESID 12 (D): H 8.280 8.280 7.578 0.702 RESID 13 (L): N 119.585 119.585 122.060 -2.475 RESID 13 (L): HA 4.968 4.968 4.993 -0.025 RESID 13 (L): C 176.156 176.156 176.381 -0.225 RESID 13 (L): CA 53.900 53.900 54.403 -0.503 RESID 13 (L): CB 41.246 41.246 42.453 -1.208 RESID 13 (L): H 9.084 9.084 8.291 0.793 RESID 14 (I): N 121.397 121.397 125.866 -4.469 RESID 14 (I): HA 4.610 4.610 4.785 -0.175 RESID 14 (I): C 172.370 172.370 175.572 -3.202 RESID 14 (I): CA 57.992 57.992 60.584 -2.592 RESID 14 (I): CB 39.097 39.097 39.363 -0.266 RESID 14 (I): H 9.220 9.220 9.496 -0.276 RESID 15 (E): N 129.258 129.258 127.494 1.764 RESID 15 (E): HA 3.246 3.246 4.586 -1.340 RESID 15 (E): C 173.896 173.896 176.132 -2.236 RESID 15 (E): CA 54.323 54.323 55.581 -1.258 RESID 15 (E): CB 31.698 31.698 30.594 1.104 RESID 15 (E): H 8.630 8.630 9.206 -0.576 RESID 16 (I): N 125.034 125.034 125.629 -0.595 RESID 16 (I): HA 4.120 4.120 4.506 -0.386 RESID 16 (I): C 175.452 175.452 175.738 -0.286 RESID 16 (I): CA 60.500 60.500 60.724 -0.223 RESID 16 (I): CB 40.200 40.200 38.956 1.244 RESID 16 (I): H 8.568 8.568 9.341 -0.773 RESID 17 (F): N 126.755 126.755 129.433 -2.678 RESID 17 (F): HA 4.510 4.510 4.379 0.131 RESID 17 (F): C 175.487 175.487 176.695 -1.208 RESID 17 (F): CA 58.939 58.939 61.462 -2.523 RESID 17 (F): CB 37.610 37.610 40.281 -2.671 RESID 17 (F): H 8.505 8.505 9.176 -0.671 RESID 18 (R): N 124.386 124.386 116.280 8.106 RESID 18 (R): HA 4.630 4.630 3.949 0.681 RESID 18 (R): C 175.244 175.244 176.623 -1.379 RESID 18 (R): CA 54.482 54.482 58.986 -4.504 RESID 18 (R): CB 30.206 30.206 29.279 0.927 RESID 18 (R): H 7.699 7.699 8.313 -0.614 RESID 19 (L): N 121.271 121.271 114.193 7.078 RESID 19 (L): HA 4.440 4.440 4.807 -0.367 RESID 19 (L): C 176.337 176.337 176.528 -0.191 RESID 19 (L): CA 56.400 56.400 54.581 1.819 RESID 19 (L): CB 40.296 40.296 42.162 -1.866 RESID 19 (L): H 8.158 8.158 8.047 0.111 RESID 20 (G): N 115.594 115.594 108.985 6.609 RESID 20 (G): C 173.438 173.438 173.190 0.248 RESID 20 (G): CA 45.870 45.870 44.703 1.167 RESID 20 (G): H 8.679 8.679 7.128 1.551 RESID 21 (Y): N 115.815 115.815 126.697 -10.882 RESID 21 (Y): HA 4.760 4.760 4.231 0.529 RESID 21 (Y): C 171.973 171.973 174.281 -2.308 RESID 21 (Y): CA 56.800 56.800 57.672 -0.872 RESID 21 (Y): CB 38.520 38.520 38.899 -0.379 RESID 21 (Y): H 7.430 7.430 7.791 -0.361 RESID 22 (E): N 116.614 116.614 127.381 -10.767 RESID 22 (E): HA 5.170 5.170 4.777 0.393 RESID 22 (E): C 175.269 175.269 175.054 0.215 RESID 22 (E): CA 56.190 56.190 54.835 1.355 RESID 22 (E): CB 32.082 32.082 31.652 0.430 RESID 22 (E): H 8.240 8.240 7.947 0.293 RESID 23 (H): N 122.075 122.075 119.986 2.089 RESID 23 (H): HA 5.580 5.580 4.809 0.771 RESID 23 (H): C 172.584 172.584 174.422 -1.838 RESID 23 (H): CA 54.300 54.300 54.811 -0.511 RESID 23 (H): CB 34.388 34.388 33.617 0.771 RESID 23 (H): H 8.945 8.945 8.865 0.080 RESID 24 (W): N 124.449 124.449 121.556 2.893 RESID 24 (W): HA 5.690 5.690 5.416 0.274 RESID 24 (W): C 174.597 174.597 175.584 -0.987 RESID 24 (W): CA 55.705 55.705 56.818 -1.113 RESID 24 (W): CB 33.377 33.377 31.972 1.405 RESID 24 (W): H 6.819 6.819 8.961 -2.142 RESID 25 (A): N 121.132 121.132 122.506 -1.374 RESID 25 (A): HA 4.876 4.876 5.705 -0.829 RESID 25 (A): C 173.041 173.041 175.146 -2.105 RESID 25 (A): CA 50.281 50.281 50.832 -0.551 RESID 25 (A): CB 22.953 22.953 23.367 -0.414 RESID 25 (A): H 9.340 9.340 9.572 -0.232 RESID 26 (L): N 122.445 122.445 123.747 -1.302 RESID 26 (L): HA 5.260 5.260 5.372 -0.112 RESID 26 (L): C 175.848 175.848 175.641 0.207 RESID 26 (L): CA 53.365 53.365 52.522 0.843 RESID 26 (L): CB 45.343 45.343 44.505 0.838 RESID 26 (L): H 8.850 8.850 9.064 -0.214 RESID 27 (Y): N 127.978 127.978 129.218 -1.240 RESID 27 (Y): HA 4.770 4.770 4.705 0.065 RESID 27 (Y): C 175.848 175.848 175.905 -0.057 RESID 27 (Y): CA 59.641 59.641 59.098 0.543 RESID 27 (Y): CB 38.670 38.670 38.244 0.426 RESID 27 (Y): H 9.747 9.747 8.487 1.260 RESID 28 (I): N 119.679 119.679 122.343 -2.664 RESID 28 (I): HA 4.557 4.557 4.455 0.102 RESID 28 (I): C 174.750 174.750 174.943 -0.193 RESID 28 (I): CA 60.519 60.519 61.054 -0.535 RESID 28 (I): CB 38.900 38.900 38.913 -0.013 RESID 28 (I): H 8.207 8.207 8.284 -0.077 RESID 29 (G): CA 44.000 44.000 44.552 -0.552 RESID 29 (G): H 6.600 6.600 7.425 -0.825 RESID 30 (D): HA 4.433 4.433 4.553 -0.120 RESID 30 (D): C 124.898 124.898 176.330 -51.432 RESID 30 (D): CA 55.640 55.640 56.282 -0.642 RESID 30 (D): CB 40.253 40.253 39.722 0.531 RESID 31 (G): N 124.953 124.953 109.782 15.171 RESID 31 (G): C 174.597 174.597 173.044 1.553 RESID 31 (G): CA 45.538 45.538 44.720 0.818 RESID 31 (G): H 8.123 8.123 7.761 0.362 RESID 32 (Y): N 120.143 120.143 122.226 -2.083 RESID 32 (Y): HA 4.930 4.930 4.977 -0.047 RESID 32 (Y): C 174.689 174.689 175.097 -0.408 RESID 32 (Y): CA 58.737 58.737 58.342 0.395 RESID 32 (Y): CB 42.026 42.026 39.865 2.161 RESID 32 (Y): H 7.840 7.840 7.047 0.793 RESID 33 (V): N 110.190 110.190 115.045 -4.855 RESID 33 (V): HA 5.460 5.460 5.267 0.193 RESID 33 (V): C 174.689 174.689 174.689 0.000 RESID 33 (V): CA 57.301 57.301 59.132 -1.831 RESID 33 (V): CB 35.157 35.157 36.144 -0.987 RESID 33 (V): H 9.250 9.250 9.346 -0.096 RESID 34 (I): N 119.366 119.366 122.576 -3.210 RESID 34 (I): HA 5.576 5.576 5.360 0.216 RESID 34 (I): C 174.666 174.666 175.595 -0.929 RESID 34 (I): CA 60.173 60.173 58.938 1.235 RESID 34 (I): CB 41.065 41.065 38.458 2.607 RESID 34 (I): H 9.086 9.086 8.925 0.161 RESID 35 (H): N 123.066 123.066 123.080 -0.014 RESID 35 (H): HA 5.150 5.150 5.574 -0.424 RESID 35 (H): C 170.661 170.661 172.886 -2.225 RESID 35 (H): CA 54.110 54.110 54.018 0.092 RESID 35 (H): CB 34.940 34.940 33.804 1.136 RESID 35 (H): H 9.120 9.120 9.401 -0.281 RESID 36 (L): N 123.412 123.412 122.606 0.806 RESID 36 (L): HA 4.130 4.130 4.538 -0.408 RESID 36 (L): C 172.919 172.919 174.597 -1.678 RESID 36 (L): CA 53.844 53.844 52.994 0.850 RESID 36 (L): CB 41.876 41.876 43.680 -1.804 RESID 36 (L): H 8.970 8.970 7.959 1.011 RESID 37 (A): N 129.220 129.220 131.029 -1.809 RESID 37 (A): HA 4.380 4.380 4.992 -0.612 RESID 37 (A): C 174.536 174.536 174.835 -0.299 RESID 37 (A): CA 49.536 49.536 48.834 0.702 RESID 37 (A): CB 19.500 19.500 18.726 0.774 RESID 37 (A): H 8.106 8.106 8.995 -0.889 RESID 39 (P): HA 4.390 4.390 4.379 0.011 RESID 39 (P): CA 63.000 63.000 62.800 0.200 RESID 39 (P): CB 32.000 32.000 32.419 -0.419 RESID 41 (E): HA 4.270 4.270 4.398 -0.128 RESID 41 (E): CA 56.245 56.245 55.610 0.635 RESID 41 (E): CB 30.514 30.514 30.855 -0.341 RESID 42 (Y): HA 4.799 4.799 4.541 0.258 RESID 43 (P): HA 4.420 4.420 4.345 0.075 RESID 43 (P): CA 63.480 63.480 64.307 -0.827 RESID 43 (P): CB 31.800 31.800 31.806 -0.007 RESID 44 (G): N 109.025 109.025 108.504 0.521 RESID 44 (G): C 173.926 173.926 176.090 -2.164 RESID 44 (G): CA 45.069 45.069 46.395 -1.326 RESID 44 (G): H 8.020 8.020 8.602 -0.582 RESID 45 (A): N 123.500 123.500 123.258 0.242 RESID 45 (A): HA 4.327 4.327 4.267 0.060 RESID 45 (A): C 173.962 173.962 178.204 -4.242 RESID 45 (A): CA 52.800 52.800 53.571 -0.771 RESID 45 (A): CB 19.470 19.470 18.820 0.650 RESID 45 (A): H 8.100 8.100 7.767 0.333 RESID 46 (G): N 108.126 108.126 105.087 3.039 RESID 46 (G): C 174.292 174.292 173.908 0.384 RESID 46 (G): CA 45.293 45.293 45.123 0.170 RESID 46 (G): H 8.420 8.420 7.875 0.545 RESID 47 (S): C 178.417 178.417 175.039 3.378 RESID 47 (S): CA 59.694 59.694 56.877 2.817 RESID 47 (S): CB 75.808 75.808 65.558 10.250 RESID 48 (S): N 117.944 117.944 118.583 -0.639 RESID 48 (S): HA 4.267 4.267 4.320 -0.053 RESID 48 (S): C 178.417 178.417 175.089 3.328 RESID 48 (S): CA 53.259 53.259 61.127 -7.868 RESID 48 (S): CB 68.612 68.612 62.942 5.670 RESID 48 (S): H 8.074 8.074 8.848 -0.774 RESID 49 (S): HA 4.456 4.456 4.514 -0.058 RESID 49 (S): C 174.628 174.628 174.519 0.109 RESID 49 (S): CA 58.530 58.530 57.756 0.774 RESID 49 (S): CB 63.582 63.582 63.243 0.339 RESID 50 (V): N 120.507 120.507 123.379 -2.872 RESID 50 (V): HA 4.059 4.059 3.662 0.397 RESID 50 (V): C 175.818 175.818 176.082 -0.264 RESID 50 (V): CA 62.700 62.700 65.118 -2.418 RESID 50 (V): CB 32.416 32.416 32.089 0.327 RESID 50 (V): H 7.924 7.924 7.844 0.080 RESID 51 (F): HA 4.630 4.630 4.106 0.524 RESID 51 (F): CA 57.939 57.939 59.447 -1.508 RESID 51 (F): CB 39.470 39.470 38.007 1.463 RESID 52 (S): N 116.798 116.798 115.373 1.425 RESID 52 (S): HA 4.436 4.436 4.248 0.188 RESID 52 (S): C 174.445 174.445 175.383 -0.938 RESID 52 (S): CA 58.311 58.311 60.938 -2.627 RESID 52 (S): CB 63.889 63.889 64.084 -0.195 RESID 52 (S): H 8.029 8.029 8.100 -0.071 RESID 53 (V): N 120.917 120.917 122.234 -1.317 RESID 53 (V): HA 4.093 4.093 4.167 -0.074 RESID 53 (V): C 176.184 176.184 174.080 2.104 RESID 53 (V): CA 62.725 62.725 61.820 0.905 RESID 53 (V): CB 32.416 32.416 32.992 -0.576 RESID 53 (V): H 8.013 8.013 7.761 0.252 RESID 54 (L): N 123.756 123.756 126.173 -2.417 RESID 54 (L): HA 4.380 4.380 4.513 -0.133 RESID 54 (L): C 177.313 177.313 176.119 1.194 RESID 54 (L): CA 55.287 55.287 53.150 2.137 RESID 54 (L): CB 42.172 42.172 44.457 -2.285 RESID 54 (L): H 8.118 8.118 8.172 -0.054 RESID 55 (S): N 115.595 115.595 116.979 -1.384 RESID 55 (S): HA 4.467 4.467 4.530 -0.063 RESID 55 (S): CA 58.365 58.365 58.420 -0.055 RESID 55 (S): CB 63.793 63.793 63.547 0.246 RESID 55 (S): H 8.113 8.113 8.177 -0.064 RESID 56 (N): HA 4.900 4.900 4.721 0.179 RESID 56 (N): C 174.781 174.781 175.354 -0.573 RESID 56 (N): CA 52.900 52.900 52.499 0.401 RESID 56 (N): CB 39.200 39.200 39.860 -0.660 RESID 57 (S): N 115.099 115.099 116.520 -1.421 RESID 57 (S): HA 4.710 4.710 4.369 0.341 RESID 57 (S): C 172.919 172.919 174.247 -1.328 RESID 57 (S): CA 58.311 58.311 58.765 -0.454 RESID 57 (S): CB 64.754 64.754 63.959 0.795 RESID 57 (S): H 8.090 8.090 8.390 -0.300 RESID 58 (A): N 125.210 125.210 124.287 0.923 RESID 58 (A): HA 4.513 4.513 4.554 -0.041 RESID 58 (A): C 174.658 174.658 175.920 -1.262 RESID 58 (A): CA 51.079 51.079 51.361 -0.282 RESID 58 (A): CB 22.377 22.377 20.345 2.032 RESID 58 (A): H 8.550 8.550 8.719 -0.169 RESID 59 (E): N 120.283 120.283 120.983 -0.700 RESID 59 (E): HA 5.033 5.033 5.120 -0.087 RESID 59 (E): C 176.123 176.123 175.141 0.982 RESID 59 (E): CA 53.884 53.884 54.861 -0.977 RESID 59 (E): CB 34.292 34.292 34.392 -0.100 RESID 59 (E): H 8.145 8.145 8.704 -0.559 RESID 60 (V): N 125.217 125.217 127.129 -1.912 RESID 60 (V): HA 4.330 4.330 4.267 0.063 RESID 60 (V): C 176.733 176.733 175.107 1.626 RESID 60 (V): CA 62.678 62.678 62.565 0.113 RESID 60 (V): CB 30.670 30.670 32.246 -1.576 RESID 60 (V): H 8.509 8.509 8.972 -0.463 RESID 61 (K): N 129.209 129.209 127.535 1.674 RESID 61 (K): HA 4.900 4.900 4.699 0.201 RESID 61 (K): C 174.109 174.109 174.192 -0.083 RESID 61 (K): CA 55.392 55.392 54.186 1.206 RESID 61 (K): CB 37.944 37.944 36.408 1.536 RESID 61 (K): H 9.070 9.070 8.773 0.297 RESID 62 (R): N 123.674 123.674 123.418 0.256 RESID 62 (R): HA 5.690 5.690 5.301 0.389 RESID 62 (R): C 175.757 175.757 175.778 -0.021 RESID 62 (R): CA 54.323 54.323 55.461 -1.138 RESID 62 (R): CB 32.082 32.082 32.227 -0.145 RESID 62 (R): H 8.811 8.811 8.591 0.220 RESID 63 (E): N 124.876 124.876 125.749 -0.873 RESID 63 (E): HA 4.990 4.990 4.645 0.345 RESID 63 (E): C 174.536 174.536 174.092 0.444 RESID 63 (E): CA 54.754 54.754 55.145 -0.390 RESID 63 (E): CB 36.983 36.983 33.269 3.714 RESID 63 (E): H 8.985 8.985 9.166 -0.181 RESID 64 (R): N 121.803 121.803 120.937 0.866 RESID 64 (R): HA 3.937 3.937 4.613 -0.676 RESID 64 (R): C 177.801 177.801 177.396 0.405 RESID 64 (R): CA 56.822 56.822 55.882 0.940 RESID 64 (R): CB 29.488 29.488 30.688 -1.200 RESID 64 (R): H 9.280 9.280 8.618 0.662 RESID 65 (L): N 124.627 124.627 126.170 -1.543 RESID 65 (L): HA 3.560 3.560 3.786 -0.226 RESID 65 (L): C 177.649 177.649 177.529 0.120 RESID 65 (L): CA 58.950 58.950 58.672 0.278 RESID 65 (L): CB 41.595 41.595 41.959 -0.364 RESID 65 (L): H 8.840 8.840 8.714 0.126 RESID 66 (E): N 115.380 115.380 116.288 -0.908 RESID 66 (E): HA 3.840 3.840 3.784 0.056 RESID 66 (E): C 178.534 178.534 178.146 0.388 RESID 66 (E): CA 59.481 59.481 59.202 0.279 RESID 66 (E): CB 29.103 29.103 28.707 0.396 RESID 66 (E): H 9.411 9.411 8.722 0.689 RESID 67 (D): N 118.581 118.581 120.353 -1.772 RESID 67 (D): HA 4.460 4.460 4.464 -0.004 RESID 67 (D): CA 56.503 56.503 56.741 -0.238 RESID 67 (D): CB 40.592 40.592 41.085 -0.493 RESID 67 (D): H 6.829 6.829 7.537 -0.708 RESID 68 (V): N 119.976 119.976 120.544 -0.568 RESID 68 (V): HA 3.640 3.640 3.375 0.265 RESID 68 (V): C 177.618 177.618 178.055 -0.437 RESID 68 (V): CA 65.070 65.070 66.396 -1.326 RESID 68 (V): CB 32.082 32.082 31.546 0.536 RESID 68 (V): H 7.410 7.410 7.807 -0.397 RESID 69 (V): N 116.944 116.944 118.020 -1.076 RESID 69 (V): HA 3.520 3.520 3.744 -0.224 RESID 69 (V): C 178.412 178.412 177.061 1.351 RESID 69 (V): CA 65.337 65.337 65.114 0.223 RESID 69 (V): CB 32.036 32.036 32.224 -0.188 RESID 69 (V): H 8.270 8.270 8.564 -0.294 RESID 70 (G): N 107.728 107.728 107.034 0.694 RESID 70 (G): C 175.604 175.604 175.336 0.268 RESID 70 (G): CA 47.409 47.409 45.732 1.677 RESID 70 (G): H 7.410 7.410 8.211 -0.801 RESID 71 (G): N 110.879 110.879 107.128 3.751 RESID 71 (G): C 174.597 174.597 174.759 -0.162 RESID 71 (G): CA 45.176 45.176 44.915 0.261 RESID 71 (G): H 8.850 8.850 8.219 0.631 RESID 72 (C): N 118.581 118.581 118.379 0.202 RESID 72 (C): HA 4.510 4.510 4.556 -0.046 RESID 72 (C): C 174.262 174.262 174.492 -0.230 RESID 72 (C): CA 60.013 60.013 58.257 1.756 RESID 72 (C): CB 29.295 29.295 29.528 -0.233 RESID 72 (C): H 7.643 7.643 7.668 -0.025 RESID 73 (C): N 120.200 120.200 119.538 0.662 RESID 73 (C): HA 4.534 4.534 4.555 -0.021 RESID 73 (C): C 173.377 173.377 173.068 0.309 RESID 73 (C): CA 59.588 59.588 59.605 -0.017 RESID 73 (C): CB 28.046 28.046 28.134 -0.088 RESID 73 (C): H 9.000 9.000 8.432 0.568 RESID 74 (Y): N 119.073 119.073 118.058 1.015 RESID 74 (Y): HA 5.590 5.590 5.524 0.066 RESID 74 (Y): C 173.177 173.177 173.497 -0.320 RESID 74 (Y): CA 55.286 55.286 56.070 -0.784 RESID 74 (Y): CB 41.876 41.876 42.171 -0.295 RESID 74 (Y): H 8.145 8.145 8.062 0.083 RESID 75 (R): N 115.555 115.555 117.919 -2.364 RESID 75 (R): HA 4.630 4.630 4.553 0.077 RESID 75 (R): C 174.323 174.323 173.602 0.721 RESID 75 (R): CA 53.850 53.850 54.565 -0.715 RESID 75 (R): CB 33.100 33.100 33.351 -0.251 RESID 75 (R): H 9.010 9.010 8.665 0.345 RESID 76 (V): N 123.081 123.081 121.929 1.152 RESID 76 (V): HA 4.559 4.559 4.819 -0.260 RESID 76 (V): C 176.794 176.794 176.297 0.497 RESID 76 (V): CA 62.885 62.885 62.434 0.451 RESID 76 (V): CB 32.178 32.178 32.410 -0.231 RESID 76 (V): H 8.516 8.516 8.475 0.041 RESID 77 (N): N 125.850 125.850 126.810 -0.960 RESID 77 (N): HA 4.870 4.870 4.919 -0.049 RESID 77 (N): C 173.420 173.420 174.419 -0.999 RESID 77 (N): CA 52.036 52.036 52.737 -0.701 RESID 77 (N): CB 38.520 38.520 39.480 -0.960 RESID 77 (N): H 8.830 8.830 9.355 -0.525 RESID 78 (N): N 124.122 124.122 125.311 -1.189 RESID 78 (N): HA 5.340 5.340 4.850 0.490 RESID 78 (N): C 178.320 178.320 176.216 2.104 RESID 78 (N): CA 51.974 51.974 53.127 -1.153 RESID 78 (N): CB 37.070 37.070 36.665 0.405 RESID 78 (N): H 8.674 8.674 8.810 -0.136 RESID 79 (S): N 117.790 117.790 117.146 0.644 RESID 79 (S): HA 4.130 4.130 4.287 -0.157 RESID 79 (S): CA 62.100 62.100 60.882 1.218 RESID 79 (S): CB 63.000 63.000 63.614 -0.614 RESID 79 (S): H 8.120 8.120 8.211 -0.091 RESID 80 (L): N 121.409 121.409 123.282 -1.873 RESID 80 (L): HA 4.470 4.470 4.033 0.437 RESID 80 (L): C 177.679 177.679 178.465 -0.786 RESID 80 (L): CA 55.759 55.759 56.810 -1.051 RESID 80 (L): CB 41.500 41.500 41.579 -0.079 RESID 80 (L): H 7.995 7.995 8.558 -0.563 RESID 81 (D): N 121.703 121.703 118.501 3.202 RESID 81 (D): HA 5.126 5.126 4.308 0.818 RESID 81 (D): C 176.794 176.794 177.803 -1.009 RESID 81 (D): CA 56.400 56.400 57.834 -1.434 RESID 81 (D): CB 40.250 40.250 40.066 0.184 RESID 81 (D): H 8.343 8.343 8.394 -0.051 RESID 82 (H): HA 4.460 4.460 4.389 0.071 RESID 82 (H): C 175.269 175.269 176.486 -1.217 RESID 82 (H): CA 57.900 57.900 58.654 -0.754 RESID 82 (H): CB 29.766 29.766 29.891 -0.125 RESID 83 (E): N 118.678 118.678 117.775 0.903 RESID 83 (E): HA 4.160 4.160 4.108 0.052 RESID 83 (E): C 174.903 174.903 176.275 -1.372 RESID 83 (E): CA 56.800 56.800 57.243 -0.443 RESID 83 (E): CB 32.563 32.563 29.597 2.966 RESID 83 (E): H 7.480 7.480 7.798 -0.318 RESID 84 (Y): N 119.069 119.069 115.820 3.249 RESID 84 (Y): HA 4.730 4.730 4.780 -0.050 RESID 84 (Y): C 173.346 173.346 175.572 -2.226 RESID 84 (Y): CA 55.095 55.095 58.317 -3.222 RESID 84 (Y): CB 41.449 41.449 40.095 1.354 RESID 84 (Y): H 8.207 8.207 7.264 0.943 RESID 85 (Q): N 119.850 119.850 120.799 -0.949 RESID 85 (Q): HA 4.792 4.792 5.098 -0.306 RESID 85 (Q): C 175.238 175.238 174.354 0.884 RESID 85 (Q): CA 53.100 53.100 52.293 0.807 RESID 85 (Q): CB 29.488 29.488 30.442 -0.954 RESID 85 (Q): H 8.388 8.388 7.869 0.519 RESID 86 (P): HA 4.440 4.440 4.447 -0.007 RESID 86 (P): C 176.916 176.916 176.002 0.914 RESID 86 (P): CA 62.600 62.600 63.349 -0.749 RESID 86 (P): CB 31.648 31.648 32.048 -0.400 RESID 87 (R): N 120.985 120.985 116.657 4.328 RESID 87 (R): HA 4.410 4.410 4.238 0.172 RESID 87 (R): CA 55.600 55.600 55.401 0.199 RESID 87 (R): CB 30.670 30.670 28.801 1.869 RESID 87 (R): H 8.271 8.271 8.023 0.248 RESID 88 (P): HA 4.470 4.470 4.602 -0.132 RESID 88 (P): CA 63.200 63.200 62.321 0.879 RESID 88 (P): CB 32.270 32.270 31.980 0.291 RESID 89 (V): N 125.533 125.533 125.912 -0.379 RESID 89 (V): HA 3.490 3.490 3.649 -0.159 RESID 89 (V): C 176.733 176.733 177.405 -0.672 RESID 89 (V): CA 67.473 67.473 66.198 1.275 RESID 89 (V): CB 31.700 31.700 31.609 0.091 RESID 89 (V): H 8.708 8.708 8.052 0.656 RESID 90 (E): N 117.208 117.208 118.795 -1.587 RESID 90 (E): HA 4.010 4.010 4.035 -0.025 RESID 90 (E): C 179.510 179.510 178.205 1.305 RESID 90 (E): CA 59.800 59.800 59.402 0.398 RESID 90 (E): CB 28.719 28.719 28.594 0.125 RESID 90 (E): H 9.360 9.360 8.709 0.651 RESID 91 (V): N 119.850 119.850 120.446 -0.596 RESID 91 (V): HA 3.840 3.840 3.750 0.090 RESID 91 (V): C 178.381 178.381 178.013 0.368 RESID 91 (V): CA 64.906 64.906 66.394 -1.488 RESID 91 (V): CB 31.890 31.890 31.729 0.161 RESID 91 (V): H 7.137 7.137 7.372 -0.235 RESID 92 (I): N 122.443 122.443 120.934 1.509 RESID 92 (I): HA 3.300 3.300 3.788 -0.488 RESID 92 (I): C 177.766 177.766 178.501 -0.735 RESID 92 (I): CA 66.448 66.448 65.424 1.024 RESID 92 (I): CB 38.663 38.663 38.168 0.495 RESID 92 (I): H 8.010 8.010 7.897 0.113 RESID 93 (I): N 115.255 115.255 121.021 -5.766 RESID 93 (I): HA 3.514 3.514 3.597 -0.083 RESID 93 (I): C 177.984 177.984 177.818 0.166 RESID 93 (I): CA 64.959 64.959 65.962 -1.003 RESID 93 (I): CB 36.933 36.933 37.621 -0.688 RESID 93 (I): H 8.310 8.310 8.471 -0.161 RESID 94 (S): N 115.268 115.268 116.241 -0.973 RESID 94 (S): HA 4.120 4.120 4.124 -0.004 RESID 94 (S): C 176.886 176.886 176.745 0.141 RESID 94 (S): CA 62.300 62.300 62.438 -0.138 RESID 94 (S): H 7.929 7.929 8.228 -0.299 RESID 95 (S): N 117.795 117.795 118.982 -1.187 RESID 95 (S): HA 4.218 4.218 4.040 0.178 RESID 95 (S): C 176.886 176.886 176.345 0.541 RESID 95 (S): CA 62.100 62.100 61.858 0.242 RESID 95 (S): CB 63.000 63.000 63.083 -0.083 RESID 95 (S): H 8.160 8.160 8.331 -0.171 RESID 96 (A): HA 3.900 3.900 4.080 -0.180 RESID 96 (A): C 179.510 179.510 179.302 0.208 RESID 96 (A): CA 55.120 55.120 55.266 -0.146 RESID 96 (A): CB 19.686 19.686 18.383 1.303 RESID 96 (A): H 8.106 8.106 7.858 0.248 RESID 97 (K): N 115.846 115.846 117.863 -2.017 RESID 97 (K): HA 3.800 3.800 4.064 -0.264 RESID 97 (K): C 179.711 179.711 178.711 1.000 RESID 97 (K): CA 60.226 60.226 58.807 1.419 RESID 97 (K): CB 32.563 32.563 32.368 0.195 RESID 97 (K): H 8.240 8.240 8.186 0.054 RESID 98 (E): N 117.018 117.018 118.638 -1.620 RESID 98 (E): HA 4.140 4.140 4.213 -0.073 RESID 98 (E): C 177.313 177.313 178.147 -0.834 RESID 98 (E): CA 58.099 58.099 58.311 -0.212 RESID 98 (E): CB 29.918 29.918 30.077 -0.159 RESID 98 (E): H 7.500 7.500 7.961 -0.461 RESID 99 (M): N 114.669 114.669 118.354 -3.685 RESID 99 (M): HA 4.520 4.520 4.317 0.203 RESID 99 (M): C 175.909 175.909 177.015 -1.106 RESID 99 (M): CA 55.049 55.049 57.673 -2.624 RESID 99 (M): CB 33.716 33.716 33.648 0.068 RESID 99 (M): H 7.380 7.380 8.201 -0.821 RESID 100 (V): N 119.167 119.167 119.280 -0.113 RESID 100 (V): HA 3.250 3.250 3.581 -0.331 RESID 100 (V): C 177.038 177.038 176.171 0.867 RESID 100 (V): CA 65.916 65.916 65.407 0.509 RESID 100 (V): CB 31.410 31.410 31.835 -0.425 RESID 100 (V): H 7.060 7.060 7.796 -0.736 RESID 101 (G): N 116.705 116.705 115.426 1.279 RESID 101 (G): C 174.750 174.750 173.546 1.204 RESID 101 (G): CA 44.431 44.431 45.282 -0.851 RESID 101 (G): H 8.971 8.971 8.668 0.303 RESID 102 (Q): N 120.004 120.004 119.297 0.707 RESID 102 (Q): HA 4.208 4.208 4.265 -0.057 RESID 102 (Q): C 174.994 174.994 174.665 0.329 RESID 102 (Q): CA 56.663 56.663 56.111 0.552 RESID 102 (Q): CB 29.000 29.000 29.485 -0.485 RESID 102 (Q): H 8.120 8.120 8.141 -0.021 RESID 103 (K): N 120.534 120.534 120.333 0.201 RESID 103 (K): HA 5.220 5.220 5.074 0.146 RESID 103 (K): C 176.733 176.733 176.021 0.712 RESID 103 (K): CA 54.642 54.642 54.931 -0.289 RESID 103 (K): CB 34.196 34.196 36.064 -1.868 RESID 103 (K): H 8.343 8.343 8.300 0.043 RESID 104 (M): N 119.872 119.872 119.101 0.771 RESID 104 (M): HA 4.710 4.710 4.775 -0.065 RESID 104 (M): C 174.231 174.231 174.685 -0.454 RESID 104 (M): CA 54.276 54.276 54.793 -0.517 RESID 104 (M): CB 36.695 36.695 36.692 0.003 RESID 104 (M): H 8.544 8.544 8.289 0.255 RESID 105 (K): N 121.148 121.148 119.366 1.782 RESID 105 (K): HA 4.370 4.370 4.374 -0.004 RESID 105 (K): C 175.517 175.517 175.198 0.319 RESID 105 (K): CA 57.000 57.000 55.863 1.137 RESID 105 (K): CB 32.851 32.851 34.395 -1.544 RESID 105 (K): H 8.330 8.330 8.467 -0.137 RESID 106 (Y): CA 59.647 59.647 57.351 2.296 RESID 106 (Y): CB 38.086 38.086 38.565 -0.479 RESID 107 (S): N 114.669 114.669 113.807 0.862 RESID 107 (S): HA 4.507 4.507 4.245 0.262 RESID 107 (S): C 178.002 178.002 174.250 3.752 RESID 107 (S): CA 55.552 55.552 58.719 -3.167 RESID 107 (S): CB 74.790 74.790 63.779 11.011 RESID 107 (S): H 8.290 8.290 8.535 -0.245 RESID 108 (I): HA 4.221 4.221 4.195 0.026 RESID 108 (I): CA 60.800 60.800 60.837 -0.037 RESID 108 (I): CB 38.400 38.400 38.594 -0.194 RESID 109 (V): HA 4.130 4.130 3.657 0.473 RESID 109 (V): CA 62.670 62.670 65.804 -3.134 RESID 109 (V): CB 32.530 32.530 32.031 0.499 RESID 110 (S): HA 4.360 4.360 4.173 0.187 RESID 110 (S): C 174.079 174.079 176.439 -2.360 RESID 110 (S): CA 58.670 58.670 61.336 -2.666 RESID 110 (S): CB 63.736 63.736 62.595 1.141 RESID 110 (S): H 8.130 8.130 8.432 -0.302 RESID 111 (R): N 121.671 121.671 121.955 -0.284 RESID 111 (R): HA 4.250 4.250 3.956 0.294 RESID 111 (R): C 175.391 175.391 177.981 -2.590 RESID 111 (R): CA 56.237 56.237 58.315 -2.078 RESID 111 (R): CB 30.687 30.687 29.580 1.107 RESID 111 (R): H 8.239 8.239 7.813 0.426 RESID 112 (N): N 121.899 121.899 119.238 2.661 RESID 112 (N): HA 4.790 4.790 4.501 0.289 RESID 112 (N): C 175.526 175.526 177.329 -1.803 RESID 112 (N): CA 55.705 55.705 56.885 -1.180 RESID 112 (N): CB 38.328 38.328 38.343 -0.015 RESID 112 (N): H 8.110 8.110 8.570 -0.460 RESID 113 (C): HA 4.488 4.488 4.337 0.151 RESID 113 (C): C 176.337 176.337 176.485 -0.148 RESID 113 (C): CA 61.609 61.609 64.133 -2.524 RESID 113 (C): CB 27.200 27.200 27.796 -0.596 RESID 113 (C): H 7.120 7.120 8.235 -1.115 RESID 114 (E): N 124.923 124.923 121.384 3.539 RESID 114 (E): HA 3.448 3.448 3.936 -0.488 RESID 114 (E): C 177.862 177.862 178.652 -0.790 RESID 114 (E): CA 58.577 58.577 59.679 -1.102 RESID 114 (E): CB 30.110 30.110 29.630 0.480 RESID 114 (E): H 7.780 7.780 8.391 -0.611 RESID 115 (H): N 119.320 119.320 118.989 0.331 RESID 115 (H): HA 4.370 4.370 4.336 0.034 RESID 115 (H): C 177.161 177.161 177.613 -0.452 RESID 115 (H): CA 58.600 58.600 58.413 0.187 RESID 115 (H): CB 30.400 30.400 30.031 0.369 RESID 115 (H): H 8.047 8.047 8.683 -0.636 RESID 116 (F): N 117.150 117.150 121.577 -4.427 RESID 116 (F): HA 4.350 4.350 4.137 0.213 RESID 116 (F): CA 61.077 61.077 61.261 -0.184 RESID 116 (F): CB 39.700 39.700 38.913 0.787 RESID 116 (F): H 8.164 8.164 8.122 0.042 RESID 117 (V): N 108.248 108.248 114.829 -6.581 RESID 117 (V): HA 3.850 3.850 2.994 0.856 RESID 117 (V): C 177.984 177.984 177.471 0.513 RESID 117 (V): CA 64.427 64.427 65.289 -0.862 RESID 117 (V): CB 30.398 30.398 30.516 -0.118 RESID 117 (V): H 7.142 7.142 8.176 -1.034 RESID 118 (T): N 117.385 117.385 117.818 -0.433 RESID 118 (T): HA 4.030 4.030 3.940 0.090 RESID 118 (T): C 178.253 178.253 176.598 1.655 RESID 118 (T): CA 66.714 66.714 67.192 -0.478 RESID 118 (T): CB 68.271 68.271 68.433 -0.162 RESID 118 (T): H 8.435 8.435 8.433 0.002 RESID 119 (Q): N 121.710 121.710 120.421 1.289 RESID 119 (Q): HA 3.890 3.890 4.071 -0.181 RESID 119 (Q): CA 58.849 58.849 58.779 0.070 RESID 119 (Q): CB 27.730 27.730 28.547 -0.817 RESID 119 (Q): H 8.063 8.063 8.000 0.063 RESID 120 (L): N 117.995 117.995 117.487 0.508 RESID 120 (L): HA 3.840 3.840 3.988 -0.148 RESID 120 (L): C 178.351 178.351 178.474 -0.123 RESID 120 (L): CA 57.360 57.360 57.154 0.206 RESID 120 (L): CB 42.076 42.076 42.263 -0.187 RESID 120 (L): H 6.858 6.858 7.524 -0.666 RESID 121 (R): N 117.193 117.193 116.282 0.911 RESID 121 (R): HA 3.920 3.920 4.109 -0.189 RESID 121 (R): C 175.330 175.330 177.995 -2.665 RESID 121 (R): CA 59.200 59.200 57.252 1.948 RESID 121 (R): CB 30.256 30.256 29.074 1.182 RESID 121 (R): H 7.650 7.650 8.019 -0.369 RESID 122 (Y): N 111.968 111.968 122.796 -10.828 RESID 122 (Y): HA 4.640 4.640 4.192 0.448 RESID 122 (Y): C 176.794 176.794 178.165 -1.371 RESID 122 (Y): CA 58.577 58.577 61.244 -2.667 RESID 122 (Y): CB 39.674 39.674 38.221 1.453 RESID 122 (Y): H 8.110 8.110 7.965 0.145 RESID 123 (G): N 109.613 109.613 106.687 2.926 RESID 123 (G): C 172.370 172.370 175.484 -3.114 RESID 123 (G): CA 45.016 45.016 47.133 -2.117 RESID 123 (G): H 7.970 7.970 8.602 -0.632 RESID 124 (K): N 118.288 118.288 117.880 0.408 RESID 124 (K): HA 4.340 4.340 4.650 -0.310 RESID 124 (K): C 174.514 174.514 174.939 -0.425 RESID 124 (K): CA 55.440 55.440 55.168 0.272 RESID 124 (K): CB 33.908 33.908 33.344 0.564 RESID 124 (K): H 7.540 7.540 7.774 -0.234 N HA C CA CB H RESID 7 (E): -0.275 -0.157 0.051 0.167 -1.926 -0.226 RESID 8 (P): ----- -0.099 ----- -0.199 -1.011 ----- RESID 9 (K): 4.741 0.589 0.324 -0.175 0.419 1.722 RESID 10 (P): ----- -0.747 ----- 0.531 -0.288 ----- RESID 11 (G): -1.013 ----- -1.903 -0.182 ----- 0.012 RESID 12 (D): -1.706 -0.182 0.867 1.219 -0.066 0.702 RESID 13 (L): -2.475 -0.025 -0.225 -0.503 -1.208 0.793 RESID 14 (I): -4.469 -0.175 -3.202 -2.592 -0.266 -0.276 RESID 15 (E): 1.764 -1.340 -2.236 -1.258 1.104 -0.576 RESID 16 (I): -0.595 -0.386 -0.286 -0.223 1.244 -0.773 RESID 17 (F): -2.678 0.131 -1.208 -2.523 -2.671 -0.671 RESID 18 (R): 8.106 0.681 -1.379 -4.504 0.927 -0.614 RESID 19 (L): 7.078 -0.367 -0.191 1.819 -1.866 0.111 RESID 20 (G): 6.609 ----- 0.248 1.167 ----- 1.551 RESID 21 (Y): -10.882 0.529 -2.308 -0.872 -0.379 -0.361 RESID 22 (E): -10.767 0.393 0.215 1.355 0.430 0.293 RESID 23 (H): 2.089 0.771 -1.838 -0.511 0.771 0.080 RESID 24 (W): 2.893 0.274 -0.987 -1.113 1.405 -2.142 RESID 25 (A): -1.374 -0.829 -2.105 -0.551 -0.414 -0.232 RESID 26 (L): -1.302 -0.112 0.207 0.843 0.838 -0.214 RESID 27 (Y): -1.240 0.065 -0.057 0.543 0.426 1.260 RESID 28 (I): -2.664 0.102 -0.193 -0.535 -0.013 -0.077 RESID 29 (G): ----- ----- ----- -0.552 ----- -0.825 RESID 30 (D): ----- -0.120 -51.432 -0.642 0.531 ----- RESID 31 (G): 15.171 ----- 1.553 0.818 ----- 0.362 RESID 32 (Y): -2.083 -0.047 -0.408 0.395 2.161 0.793 RESID 33 (V): -4.855 0.193 0.000 -1.831 -0.987 -0.096 RESID 34 (I): -3.210 0.216 -0.929 1.235 2.607 0.161 RESID 35 (H): -0.014 -0.424 -2.225 0.092 1.136 -0.281 RESID 36 (L): 0.806 -0.408 -1.678 0.850 -1.804 1.011 RESID 37 (A): -1.809 -0.612 -0.299 0.702 0.774 -0.889 RESID 39 (P): ----- 0.011 ----- 0.200 -0.419 ----- RESID 41 (E): ----- -0.128 ----- 0.635 -0.341 ----- RESID 42 (Y): ----- 0.258 ----- ----- ----- ----- RESID 43 (P): ----- 0.075 ----- -0.827 -0.007 ----- RESID 44 (G): 0.521 ----- -2.164 -1.326 ----- -0.582 RESID 45 (A): 0.242 0.060 -4.242 -0.771 0.650 0.333 RESID 46 (G): 3.039 ----- 0.384 0.170 ----- 0.545 RESID 47 (S): ----- ----- 3.378 2.817 10.250 ----- RESID 48 (S): -0.639 -0.053 3.328 -7.868 5.670 -0.774 RESID 49 (S): ----- -0.058 0.109 0.774 0.339 ----- RESID 50 (V): -2.872 0.397 -0.264 -2.418 0.327 0.080 RESID 51 (F): ----- 0.524 ----- -1.508 1.463 ----- RESID 52 (S): 1.425 0.188 -0.938 -2.627 -0.195 -0.071 RESID 53 (V): -1.317 -0.074 2.104 0.905 -0.576 0.252 RESID 54 (L): -2.417 -0.133 1.194 2.137 -2.285 -0.054 RESID 55 (S): -1.384 -0.063 ----- -0.055 0.246 -0.064 RESID 56 (N): ----- 0.179 -0.573 0.401 -0.660 ----- RESID 57 (S): -1.421 0.341 -1.328 -0.454 0.795 -0.300 RESID 58 (A): 0.923 -0.041 -1.262 -0.282 2.032 -0.169 RESID 59 (E): -0.700 -0.087 0.982 -0.977 -0.100 -0.559 RESID 60 (V): -1.912 0.063 1.626 0.113 -1.576 -0.463 RESID 61 (K): 1.674 0.201 -0.083 1.206 1.536 0.297 RESID 62 (R): 0.256 0.389 -0.021 -1.138 -0.145 0.220 RESID 63 (E): -0.873 0.345 0.444 -0.390 3.714 -0.181 RESID 64 (R): 0.866 -0.676 0.405 0.940 -1.200 0.662 RESID 65 (L): -1.543 -0.226 0.120 0.278 -0.364 0.126 RESID 66 (E): -0.908 0.056 0.388 0.279 0.396 0.689 RESID 67 (D): -1.772 -0.004 ----- -0.238 -0.493 -0.708 RESID 68 (V): -0.568 0.265 -0.437 -1.326 0.536 -0.397 RESID 69 (V): -1.076 -0.224 1.351 0.223 -0.188 -0.294 RESID 70 (G): 0.694 ----- 0.268 1.677 ----- -0.801 RESID 71 (G): 3.751 ----- -0.162 0.261 ----- 0.631 RESID 72 (C): 0.202 -0.046 -0.230 1.756 -0.233 -0.025 RESID 73 (C): 0.662 -0.021 0.309 -0.017 -0.088 0.568 RESID 74 (Y): 1.015 0.066 -0.320 -0.784 -0.295 0.083 RESID 75 (R): -2.364 0.077 0.721 -0.715 -0.251 0.345 RESID 76 (V): 1.152 -0.260 0.497 0.451 -0.231 0.041 RESID 77 (N): -0.960 -0.049 -0.999 -0.701 -0.960 -0.525 RESID 78 (N): -1.189 0.490 2.104 -1.153 0.405 -0.136 RESID 79 (S): 0.644 -0.157 ----- 1.218 -0.614 -0.091 RESID 80 (L): -1.873 0.437 -0.786 -1.051 -0.079 -0.563 RESID 81 (D): 3.202 0.818 -1.009 -1.434 0.184 -0.051 RESID 82 (H): ----- 0.071 -1.217 -0.754 -0.125 ----- RESID 83 (E): 0.903 0.052 -1.372 -0.443 2.966 -0.318 RESID 84 (Y): 3.249 -0.050 -2.226 -3.222 1.354 0.943 RESID 85 (Q): -0.949 -0.306 0.884 0.807 -0.954 0.519 RESID 86 (P): ----- -0.007 0.914 -0.749 -0.400 ----- RESID 87 (R): 4.328 0.172 ----- 0.199 1.869 0.248 RESID 88 (P): ----- -0.132 ----- 0.879 0.291 ----- RESID 89 (V): -0.379 -0.159 -0.672 1.275 0.091 0.656 RESID 90 (E): -1.587 -0.025 1.305 0.398 0.125 0.651 RESID 91 (V): -0.596 0.090 0.368 -1.488 0.161 -0.235 RESID 92 (I): 1.509 -0.488 -0.735 1.024 0.495 0.113 RESID 93 (I): -5.766 -0.083 0.166 -1.003 -0.688 -0.161 RESID 94 (S): -0.973 -0.004 0.141 -0.138 ----- -0.299 RESID 95 (S): -1.187 0.178 0.541 0.242 -0.083 -0.171 RESID 96 (A): ----- -0.180 0.208 -0.146 1.303 0.248 RESID 97 (K): -2.017 -0.264 1.000 1.419 0.195 0.054 RESID 98 (E): -1.620 -0.073 -0.834 -0.212 -0.159 -0.461 RESID 99 (M): -3.685 0.203 -1.106 -2.624 0.068 -0.821 RESID 100 (V): -0.113 -0.331 0.867 0.509 -0.425 -0.736 RESID 101 (G): 1.279 ----- 1.204 -0.851 ----- 0.303 RESID 102 (Q): 0.707 -0.057 0.329 0.552 -0.485 -0.021 RESID 103 (K): 0.201 0.146 0.712 -0.289 -1.868 0.043 RESID 104 (M): 0.771 -0.065 -0.454 -0.517 0.003 0.255 RESID 105 (K): 1.782 -0.004 0.319 1.137 -1.544 -0.137 RESID 106 (Y): ----- ----- ----- 2.296 -0.479 ----- RESID 107 (S): 0.862 0.262 3.752 -3.167 11.011 -0.245 RESID 108 (I): ----- 0.026 ----- -0.037 -0.194 ----- RESID 109 (V): ----- 0.473 ----- -3.134 0.499 ----- RESID 110 (S): ----- 0.187 -2.360 -2.666 1.141 -0.302 RESID 111 (R): -0.284 0.294 -2.590 -2.078 1.107 0.426 RESID 112 (N): 2.661 0.289 -1.803 -1.180 -0.015 -0.460 RESID 113 (C): ----- 0.151 -0.148 -2.524 -0.596 -1.115 RESID 114 (E): 3.539 -0.488 -0.790 -1.102 0.480 -0.611 RESID 115 (H): 0.331 0.034 -0.452 0.187 0.369 -0.636 RESID 116 (F): -4.427 0.213 ----- -0.184 0.787 0.042 RESID 117 (V): -6.581 0.856 0.513 -0.862 -0.118 -1.034 RESID 118 (T): -0.433 0.090 1.655 -0.478 -0.162 0.002 RESID 119 (Q): 1.289 -0.181 ----- 0.070 -0.817 0.063 RESID 120 (L): 0.508 -0.148 -0.123 0.206 -0.187 -0.666 RESID 121 (R): 0.911 -0.189 -2.665 1.948 1.182 -0.369 RESID 122 (Y): -10.828 0.448 -1.371 -2.667 1.453 0.145 RESID 123 (G): 2.926 ----- -3.114 -2.117 ----- -0.632 RESID 124 (K): 0.408 -0.310 -0.425 0.272 0.564 -0.234 DATA CS_STAT_INFO N RMS: 3.484 ppm Count: 95 Average Difference: 0.241 +/- 3.494 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 122 Average Difference: -0.058 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 5.379 ppm Count: 98 Average Difference: 0.779 +/- 5.350 ppm DATA CS_STAT_INFO CA RMS: 1.508 ppm Count: 116 Average Difference: 0.341 +/- 1.476 ppm DATA CS_STAT_INFO CB RMS: 1.885 ppm Count: 105 Average Difference: -0.342 +/- 1.862 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 99 Average Difference: 0.064 +/- 0.577 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 6 (Q): HA 4.299 4.299 4.453 -0.154 RESID 6 (Q): CA 55.174 55.174 55.168 0.006 RESID 6 (Q): CB 29.776 29.776 30.379 -0.603 RESID 7 (E): N 124.232 124.232 124.525 -0.293 RESID 7 (E): HA 4.497 4.497 4.645 -0.148 RESID 7 (E): C 174.079 174.079 174.171 -0.092 RESID 7 (E): CA 53.950 53.950 53.543 0.407 RESID 7 (E): CB 29.912 29.912 31.852 -1.940 RESID 7 (E): H 8.346 8.346 8.556 -0.210 RESID 8 (P): HA 4.360 4.360 4.434 -0.074 RESID 8 (P): CA 62.398 62.398 62.586 -0.188 RESID 8 (P): CB 31.400 31.400 32.321 -0.921 RESID 9 (K): N 122.291 122.291 119.423 2.868 RESID 9 (K): HA 4.886 4.886 4.778 0.108 RESID 9 (K): C 174.180 174.180 175.269 -1.089 RESID 9 (K): CA 53.070 53.070 52.071 0.999 RESID 9 (K): CB 32.224 32.224 33.186 -0.962 RESID 9 (K): H 9.360 9.360 8.231 1.129 RESID 10 (P): HA 3.910 3.910 4.746 -0.836 RESID 10 (P): CA 64.534 64.534 63.577 0.957 RESID 10 (P): CB 31.263 31.263 31.746 -0.483 RESID 11 (G): N 112.911 112.911 114.578 -1.667 RESID 11 (G): C 172.156 172.156 173.984 -1.828 RESID 11 (G): CA 44.963 44.963 45.105 -0.142 RESID 11 (G): H 9.370 9.370 9.295 0.075 RESID 12 (D): N 120.534 120.534 122.009 -1.475 RESID 12 (D): HA 4.870 4.870 4.985 -0.115 RESID 12 (D): C 175.879 175.879 174.766 1.113 RESID 12 (D): CA 55.120 55.120 54.396 0.724 RESID 12 (D): CB 42.845 42.845 42.690 0.155 RESID 12 (D): H 8.280 8.280 7.890 0.390 RESID 13 (L): N 119.585 119.585 121.108 -1.523 RESID 13 (L): HA 4.968 4.968 5.020 -0.052 RESID 13 (L): C 176.156 176.156 176.643 -0.487 RESID 13 (L): CA 53.900 53.900 54.128 -0.228 RESID 13 (L): CB 41.246 41.246 42.028 -0.782 RESID 13 (L): H 9.084 9.084 8.509 0.575 RESID 14 (I): N 121.397 121.397 124.551 -3.154 RESID 14 (I): HA 4.610 4.610 4.792 -0.182 RESID 14 (I): C 172.370 172.370 175.498 -3.128 RESID 14 (I): CA 57.992 57.992 60.693 -2.701 RESID 14 (I): CB 39.097 39.097 38.416 0.681 RESID 14 (I): H 9.220 9.220 9.360 -0.140 RESID 15 (E): N 129.258 129.258 129.108 0.150 RESID 15 (E): HA 3.246 3.246 4.605 -1.359 RESID 15 (E): C 173.896 173.896 175.049 -1.153 RESID 15 (E): CA 54.323 54.323 55.271 -0.948 RESID 15 (E): CB 31.698 31.698 31.044 0.654 RESID 15 (E): H 8.630 8.630 9.120 -0.490 RESID 16 (I): N 125.034 125.034 126.395 -1.361 RESID 16 (I): HA 4.120 4.120 4.642 -0.522 RESID 16 (I): C 175.452 175.452 175.865 -0.413 RESID 16 (I): CA 60.500 60.500 60.130 0.370 RESID 16 (I): CB 40.200 40.200 40.066 0.134 RESID 16 (I): H 8.568 8.568 9.181 -0.613 RESID 17 (F): N 126.755 126.755 128.756 -2.001 RESID 17 (F): HA 4.510 4.510 4.116 0.394 RESID 17 (F): C 175.487 175.487 176.094 -0.607 RESID 17 (F): CA 58.939 58.939 61.819 -2.880 RESID 17 (F): CB 37.610 37.610 39.916 -2.306 RESID 17 (F): H 8.505 8.505 9.214 -0.709 RESID 18 (R): N 124.386 124.386 116.701 7.685 RESID 18 (R): HA 4.630 4.630 3.958 0.672 RESID 18 (R): C 175.244 175.244 175.419 -0.175 RESID 18 (R): CA 54.482 54.482 58.255 -3.773 RESID 18 (R): CB 30.206 30.206 28.836 1.370 RESID 18 (R): H 7.699 7.699 8.160 -0.461 RESID 19 (L): N 121.271 121.271 120.349 0.922 RESID 19 (L): HA 4.440 4.440 4.632 -0.192 RESID 19 (L): C 176.337 176.337 175.685 0.652 RESID 19 (L): CA 56.400 56.400 54.028 2.372 RESID 19 (L): CB 40.296 40.296 42.315 -2.018 RESID 19 (L): H 8.158 8.158 8.512 -0.354 RESID 20 (G): N 115.594 115.594 108.091 7.503 RESID 20 (G): C 173.438 173.438 173.336 0.102 RESID 20 (G): CA 45.870 45.870 45.066 0.804 RESID 20 (G): H 8.679 8.679 7.492 1.187 RESID 21 (Y): N 115.815 115.815 119.756 -3.941 RESID 21 (Y): HA 4.760 4.760 4.426 0.334 RESID 21 (Y): C 171.973 171.973 173.398 -1.425 RESID 21 (Y): CA 56.800 56.800 56.620 0.180 RESID 21 (Y): CB 38.520 38.520 40.812 -2.292 RESID 21 (Y): H 7.430 7.430 7.170 0.260 RESID 22 (E): N 116.614 116.614 126.890 -10.276 RESID 22 (E): HA 5.170 5.170 4.699 0.471 RESID 22 (E): C 175.269 175.269 175.513 -0.244 RESID 22 (E): CA 56.190 56.190 56.131 0.059 RESID 22 (E): CB 32.082 32.082 30.191 1.891 RESID 22 (E): H 8.240 8.240 7.939 0.301 RESID 23 (H): N 122.075 122.075 116.946 5.129 RESID 23 (H): HA 5.580 5.580 4.747 0.833 RESID 23 (H): C 172.584 172.584 173.357 -0.773 RESID 23 (H): CA 54.300 54.300 54.349 -0.049 RESID 23 (H): CB 34.388 34.388 32.091 2.297 RESID 23 (H): H 8.945 8.945 8.875 0.070 RESID 24 (W): N 124.449 124.449 120.191 4.258 RESID 24 (W): HA 5.690 5.690 5.468 0.222 RESID 24 (W): C 174.597 174.597 175.734 -1.137 RESID 24 (W): CA 55.705 55.705 56.057 -0.352 RESID 24 (W): CB 33.377 33.377 31.940 1.437 RESID 24 (W): H 6.819 6.819 8.027 -1.208 RESID 25 (A): N 121.132 121.132 121.670 -0.538 RESID 25 (A): HA 4.876 4.876 5.597 -0.721 RESID 25 (A): C 173.041 173.041 175.064 -2.023 RESID 25 (A): CA 50.281 50.281 50.525 -0.244 RESID 25 (A): CB 22.953 22.953 23.296 -0.343 RESID 25 (A): H 9.340 9.340 9.544 -0.204 RESID 26 (L): N 122.445 122.445 123.205 -0.760 RESID 26 (L): HA 5.260 5.260 5.314 -0.054 RESID 26 (L): C 175.848 175.848 175.501 0.347 RESID 26 (L): CA 53.365 53.365 52.581 0.784 RESID 26 (L): CB 45.343 45.343 44.774 0.569 RESID 26 (L): H 8.850 8.850 9.047 -0.197 RESID 27 (Y): N 127.978 127.978 129.526 -1.548 RESID 27 (Y): HA 4.770 4.770 4.736 0.034 RESID 27 (Y): C 175.848 175.848 175.871 -0.023 RESID 27 (Y): CA 59.641 59.641 57.921 1.720 RESID 27 (Y): CB 38.670 38.670 37.703 0.967 RESID 27 (Y): H 9.747 9.747 8.455 1.292 RESID 28 (I): N 119.679 119.679 123.008 -3.329 RESID 28 (I): HA 4.557 4.557 4.190 0.367 RESID 28 (I): C 174.750 174.750 175.395 -0.645 RESID 28 (I): CA 60.519 60.519 61.472 -0.953 RESID 28 (I): CB 38.900 38.900 38.357 0.543 RESID 28 (I): H 8.207 8.207 7.905 0.302 RESID 29 (G): CA 44.000 44.000 44.563 -0.563 RESID 29 (G): H 6.600 6.600 7.012 -0.412 RESID 30 (D): HA 4.433 4.433 4.294 0.139 RESID 30 (D): C 124.898 124.898 176.950 -52.052 RESID 30 (D): CA 55.640 55.640 56.131 -0.491 RESID 30 (D): CB 40.253 40.253 39.949 0.304 RESID 31 (G): N 124.953 124.953 110.263 14.690 RESID 31 (G): C 174.597 174.597 173.352 1.245 RESID 31 (G): CA 45.538 45.538 45.331 0.207 RESID 31 (G): H 8.123 8.123 8.271 -0.148 RESID 32 (Y): N 120.143 120.143 120.333 -0.190 RESID 32 (Y): HA 4.930 4.930 5.256 -0.326 RESID 32 (Y): C 174.689 174.689 174.698 -0.009 RESID 32 (Y): CA 58.737 58.737 57.516 1.221 RESID 32 (Y): CB 42.026 42.026 41.512 0.514 RESID 32 (Y): H 7.840 7.840 7.512 0.328 RESID 33 (V): N 110.190 110.190 116.206 -6.016 RESID 33 (V): HA 5.460 5.460 5.246 0.214 RESID 33 (V): C 174.689 174.689 174.276 0.413 RESID 33 (V): CA 57.301 57.301 59.462 -2.161 RESID 33 (V): CB 35.157 35.157 35.908 -0.751 RESID 33 (V): H 9.250 9.250 9.371 -0.121 RESID 34 (I): N 119.366 119.366 123.101 -3.735 RESID 34 (I): HA 5.576 5.576 5.281 0.295 RESID 34 (I): C 174.666 174.666 175.253 -0.587 RESID 34 (I): CA 60.173 60.173 59.277 0.896 RESID 34 (I): CB 41.065 41.065 39.392 1.673 RESID 34 (I): H 9.086 9.086 8.858 0.228 RESID 35 (H): N 123.066 123.066 122.336 0.730 RESID 35 (H): HA 5.150 5.150 5.381 -0.231 RESID 35 (H): C 170.661 170.661 172.891 -2.230 RESID 35 (H): CA 54.110 54.110 53.627 0.483 RESID 35 (H): CB 34.940 34.940 33.735 1.205 RESID 35 (H): H 9.120 9.120 9.635 -0.515 RESID 36 (L): N 123.412 123.412 123.899 -0.487 RESID 36 (L): HA 4.130 4.130 4.538 -0.408 RESID 36 (L): C 172.919 172.919 175.048 -2.129 RESID 36 (L): CA 53.844 53.844 53.638 0.206 RESID 36 (L): CB 41.876 41.876 43.167 -1.291 RESID 36 (L): H 8.970 8.970 8.079 0.891 RESID 37 (A): N 129.220 129.220 131.160 -1.940 RESID 37 (A): HA 4.380 4.380 4.520 -0.140 RESID 37 (A): C 174.536 174.536 174.690 -0.154 RESID 37 (A): CA 49.536 49.536 49.318 0.218 RESID 37 (A): CB 19.500 19.500 18.051 1.449 RESID 37 (A): H 8.106 8.106 8.999 -0.893 RESID 39 (P): HA 4.390 4.390 4.542 -0.152 RESID 39 (P): CA 63.000 63.000 62.224 0.777 RESID 39 (P): CB 32.000 32.000 30.042 1.958 RESID 41 (E): HA 4.270 4.270 3.965 0.305 RESID 41 (E): CA 56.245 56.245 59.909 -3.664 RESID 41 (E): CB 30.514 30.514 29.706 0.808 RESID 42 (Y): HA 4.799 4.799 4.308 0.491 RESID 43 (P): HA 4.420 4.420 4.387 0.033 RESID 43 (P): CA 63.480 63.480 64.431 -0.951 RESID 43 (P): CB 31.800 31.800 31.540 0.260 RESID 44 (G): N 109.025 109.025 105.838 3.187 RESID 44 (G): C 173.926 173.926 174.093 -0.167 RESID 44 (G): CA 45.069 45.069 45.154 -0.085 RESID 44 (G): H 8.020 8.020 7.734 0.286 RESID 45 (A): N 123.500 123.500 124.282 -0.782 RESID 45 (A): HA 4.327 4.327 4.366 -0.039 RESID 45 (A): C 173.962 173.962 175.924 -1.962 RESID 45 (A): CA 52.800 52.800 51.865 0.935 RESID 45 (A): CB 19.470 19.470 20.586 -1.116 RESID 45 (A): H 8.100 8.100 7.864 0.236 RESID 46 (G): N 108.126 108.126 105.261 2.865 RESID 46 (G): C 174.292 174.292 173.423 0.869 RESID 46 (G): CA 45.293 45.293 44.826 0.467 RESID 46 (G): H 8.420 8.420 7.816 0.604 RESID 47 (S): C 178.417 178.417 175.842 2.575 RESID 47 (S): CA 59.694 59.694 60.317 -0.623 RESID 47 (S): CB 75.808 75.808 63.423 12.385 RESID 48 (S): N 117.944 117.944 116.611 1.333 RESID 48 (S): HA 4.267 4.267 4.489 -0.222 RESID 48 (S): C 178.417 178.417 174.685 3.732 RESID 48 (S): CA 53.259 53.259 59.036 -5.777 RESID 48 (S): CB 68.612 68.612 63.661 4.951 RESID 48 (S): H 8.074 8.074 8.217 -0.143 RESID 49 (S): HA 4.456 4.456 4.462 -0.006 RESID 49 (S): C 174.628 174.628 172.356 2.272 RESID 49 (S): CA 58.530 58.530 57.654 0.876 RESID 49 (S): CB 63.582 63.582 63.863 -0.281 RESID 50 (V): N 120.507 120.507 120.079 0.428 RESID 50 (V): HA 4.059 4.059 4.331 -0.272 RESID 50 (V): C 175.818 175.818 174.675 1.143 RESID 50 (V): CA 62.700 62.700 62.007 0.693 RESID 50 (V): CB 32.416 32.416 31.738 0.678 RESID 50 (V): H 7.924 7.924 8.128 -0.204 RESID 51 (F): HA 4.630 4.630 4.492 0.138 RESID 51 (F): CA 57.939 57.939 58.908 -0.969 RESID 51 (F): CB 39.470 39.470 38.846 0.624 RESID 52 (S): N 116.798 116.798 117.584 -0.786 RESID 52 (S): HA 4.436 4.436 4.442 -0.006 RESID 52 (S): C 174.445 174.445 173.930 0.515 RESID 52 (S): CA 58.311 58.311 57.479 0.832 RESID 52 (S): CB 63.889 63.889 62.140 1.749 RESID 52 (S): H 8.029 8.029 8.065 -0.036 RESID 53 (V): N 120.917 120.917 122.144 -1.227 RESID 53 (V): HA 4.093 4.093 3.637 0.456 RESID 53 (V): C 176.184 176.184 176.453 -0.269 RESID 53 (V): CA 62.725 62.725 64.014 -1.289 RESID 53 (V): CB 32.416 32.416 32.431 -0.014 RESID 53 (V): H 8.013 8.013 7.978 0.035 RESID 54 (L): N 123.756 123.756 126.202 -2.446 RESID 54 (L): HA 4.380 4.380 4.076 0.304 RESID 54 (L): C 177.313 177.313 175.772 1.541 RESID 54 (L): CA 55.287 55.287 56.417 -1.130 RESID 54 (L): CB 42.172 42.172 42.299 -0.127 RESID 54 (L): H 8.118 8.118 8.636 -0.518 RESID 55 (S): N 115.595 115.595 108.576 7.019 RESID 55 (S): HA 4.467 4.467 4.467 0.000 RESID 55 (S): CA 58.365 58.365 56.548 1.817 RESID 55 (S): CB 63.793 63.793 65.229 -1.436 RESID 55 (S): H 8.113 8.113 7.427 0.686 RESID 56 (N): HA 4.900 4.900 4.469 0.431 RESID 56 (N): C 174.781 174.781 174.695 0.086 RESID 56 (N): CA 52.900 52.900 54.613 -1.713 RESID 56 (N): CB 39.200 39.200 38.151 1.049 RESID 57 (S): N 115.099 115.099 115.020 0.079 RESID 57 (S): HA 4.710 4.710 4.761 -0.051 RESID 57 (S): C 172.919 172.919 172.574 0.345 RESID 57 (S): CA 58.311 58.311 56.730 1.581 RESID 57 (S): CB 64.754 64.754 66.470 -1.716 RESID 57 (S): H 8.090 8.090 7.265 0.825 RESID 58 (A): N 125.210 125.210 123.215 1.995 RESID 58 (A): HA 4.513 4.513 4.916 -0.403 RESID 58 (A): C 174.658 174.658 175.936 -1.278 RESID 58 (A): CA 51.079 51.079 50.833 0.246 RESID 58 (A): CB 22.377 22.377 20.048 2.329 RESID 58 (A): H 8.550 8.550 8.587 -0.037 RESID 59 (E): N 120.283 120.283 122.709 -2.426 RESID 59 (E): HA 5.033 5.033 5.227 -0.194 RESID 59 (E): C 176.123 176.123 175.215 0.908 RESID 59 (E): CA 53.884 53.884 54.379 -0.495 RESID 59 (E): CB 34.292 34.292 34.301 -0.009 RESID 59 (E): H 8.145 8.145 8.603 -0.458 RESID 60 (V): N 125.217 125.217 126.458 -1.241 RESID 60 (V): HA 4.330 4.330 4.327 0.003 RESID 60 (V): C 176.733 176.733 175.427 1.306 RESID 60 (V): CA 62.678 62.678 62.444 0.234 RESID 60 (V): CB 30.670 30.670 31.283 -0.613 RESID 60 (V): H 8.509 8.509 8.983 -0.474 RESID 61 (K): N 129.209 129.209 126.751 2.458 RESID 61 (K): HA 4.900 4.900 4.850 0.050 RESID 61 (K): C 174.109 174.109 174.586 -0.477 RESID 61 (K): CA 55.392 55.392 54.785 0.607 RESID 61 (K): CB 37.944 37.944 37.003 0.941 RESID 61 (K): H 9.070 9.070 9.156 -0.086 RESID 62 (R): N 123.674 123.674 123.639 0.035 RESID 62 (R): HA 5.690 5.690 5.192 0.498 RESID 62 (R): C 175.757 175.757 175.125 0.632 RESID 62 (R): CA 54.323 54.323 55.241 -0.918 RESID 62 (R): CB 32.082 32.082 31.868 0.214 RESID 62 (R): H 8.811 8.811 8.701 0.110 RESID 63 (E): N 124.876 124.876 125.224 -0.348 RESID 63 (E): HA 4.990 4.990 4.737 0.253 RESID 63 (E): C 174.536 174.536 174.298 0.238 RESID 63 (E): CA 54.754 54.754 54.131 0.623 RESID 63 (E): CB 36.983 36.983 34.450 2.533 RESID 63 (E): H 8.985 8.985 9.193 -0.208 RESID 64 (R): N 121.803 121.803 120.660 1.143 RESID 64 (R): HA 3.937 3.937 4.473 -0.536 RESID 64 (R): C 177.801 177.801 177.694 0.107 RESID 64 (R): CA 56.822 56.822 55.910 0.912 RESID 64 (R): CB 29.488 29.488 31.136 -1.648 RESID 64 (R): H 9.280 9.280 8.637 0.643 RESID 65 (L): N 124.627 124.627 125.423 -0.796 RESID 65 (L): HA 3.560 3.560 3.862 -0.302 RESID 65 (L): C 177.649 177.649 177.670 -0.021 RESID 65 (L): CA 58.950 58.950 58.869 0.081 RESID 65 (L): CB 41.595 41.595 41.960 -0.365 RESID 65 (L): H 8.840 8.840 8.690 0.150 RESID 66 (E): N 115.380 115.380 117.501 -2.121 RESID 66 (E): HA 3.840 3.840 3.845 -0.005 RESID 66 (E): C 178.534 178.534 178.018 0.516 RESID 66 (E): CA 59.481 59.481 59.132 0.349 RESID 66 (E): CB 29.103 29.103 28.216 0.887 RESID 66 (E): H 9.411 9.411 8.583 0.828 RESID 67 (D): N 118.581 118.581 118.661 -0.080 RESID 67 (D): HA 4.460 4.460 4.453 0.007 RESID 67 (D): CA 56.503 56.503 57.151 -0.648 RESID 67 (D): CB 40.592 40.592 40.873 -0.281 RESID 67 (D): H 6.829 6.829 7.591 -0.762 RESID 68 (V): N 119.976 119.976 118.294 1.682 RESID 68 (V): HA 3.640 3.640 3.924 -0.284 RESID 68 (V): C 177.618 177.618 177.776 -0.158 RESID 68 (V): CA 65.070 65.070 65.456 -0.386 RESID 68 (V): CB 32.082 32.082 31.777 0.305 RESID 68 (V): H 7.410 7.410 7.485 -0.075 RESID 69 (V): N 116.944 116.944 113.640 3.304 RESID 69 (V): HA 3.520 3.520 4.203 -0.683 RESID 69 (V): C 178.412 178.412 175.788 2.624 RESID 69 (V): CA 65.337 65.337 61.753 3.584 RESID 69 (V): CB 32.036 32.036 30.538 1.498 RESID 69 (V): H 8.270 8.270 8.288 -0.018 RESID 70 (G): N 107.728 107.728 109.216 -1.488 RESID 70 (G): C 175.604 175.604 175.183 0.421 RESID 70 (G): CA 47.409 47.409 46.208 1.201 RESID 70 (G): H 7.410 7.410 7.527 -0.117 RESID 71 (G): N 110.879 110.879 113.125 -2.246 RESID 71 (G): C 174.597 174.597 174.765 -0.168 RESID 71 (G): CA 45.176 45.176 44.925 0.251 RESID 71 (G): H 8.850 8.850 8.372 0.478 RESID 72 (C): N 118.581 118.581 118.315 0.266 RESID 72 (C): HA 4.510 4.510 4.913 -0.403 RESID 72 (C): C 174.262 174.262 174.921 -0.659 RESID 72 (C): CA 60.013 60.013 57.966 2.047 RESID 72 (C): CB 29.295 29.295 29.786 -0.491 RESID 72 (C): H 7.643 7.643 8.005 -0.362 RESID 73 (C): N 120.200 120.200 122.094 -1.894 RESID 73 (C): HA 4.534 4.534 4.735 -0.201 RESID 73 (C): C 173.377 173.377 173.408 -0.031 RESID 73 (C): CA 59.588 59.588 59.199 0.389 RESID 73 (C): CB 28.046 28.046 28.905 -0.859 RESID 73 (C): H 9.000 9.000 8.855 0.145 RESID 74 (Y): N 119.073 119.073 118.615 0.458 RESID 74 (Y): HA 5.590 5.590 5.574 0.016 RESID 74 (Y): C 173.177 173.177 173.813 -0.636 RESID 74 (Y): CA 55.286 55.286 56.254 -0.968 RESID 74 (Y): CB 41.876 41.876 41.203 0.673 RESID 74 (Y): H 8.145 8.145 8.163 -0.018 RESID 75 (R): N 115.555 115.555 117.680 -2.125 RESID 75 (R): HA 4.630 4.630 4.933 -0.303 RESID 75 (R): C 174.323 174.323 174.025 0.298 RESID 75 (R): CA 53.850 53.850 53.776 0.074 RESID 75 (R): CB 33.100 33.100 35.938 -2.838 RESID 75 (R): H 9.010 9.010 8.920 0.090 RESID 76 (V): N 123.081 123.081 120.571 2.510 RESID 76 (V): HA 4.559 4.559 5.262 -0.703 RESID 76 (V): C 176.794 176.794 175.596 1.198 RESID 76 (V): CA 62.885 62.885 60.545 2.340 RESID 76 (V): CB 32.178 32.178 33.361 -1.183 RESID 76 (V): H 8.516 8.516 8.561 -0.045 RESID 77 (N): N 125.850 125.850 123.800 2.050 RESID 77 (N): HA 4.870 4.870 5.034 -0.164 RESID 77 (N): C 173.420 173.420 174.010 -0.590 RESID 77 (N): CA 52.036 52.036 52.802 -0.766 RESID 77 (N): CB 38.520 38.520 42.093 -3.573 RESID 77 (N): H 8.830 8.830 8.961 -0.131 RESID 78 (N): N 124.122 124.122 121.214 2.908 RESID 78 (N): HA 5.340 5.340 4.989 0.351 RESID 78 (N): C 178.320 178.320 175.691 2.629 RESID 78 (N): CA 51.974 51.974 53.170 -1.196 RESID 78 (N): CB 37.070 37.070 40.076 -3.006 RESID 78 (N): H 8.674 8.674 8.803 -0.129 RESID 79 (S): N 117.790 117.790 118.346 -0.556 RESID 79 (S): HA 4.130 4.130 4.192 -0.062 RESID 79 (S): CA 62.100 62.100 61.721 0.379 RESID 79 (S): CB 63.000 63.000 63.340 -0.340 RESID 79 (S): H 8.120 8.120 8.811 -0.691 RESID 80 (L): N 121.409 121.409 120.398 1.011 RESID 80 (L): HA 4.470 4.470 3.970 0.500 RESID 80 (L): C 177.679 177.679 178.481 -0.802 RESID 80 (L): CA 55.759 55.759 57.158 -1.399 RESID 80 (L): CB 41.500 41.500 42.157 -0.657 RESID 80 (L): H 7.995 7.995 8.304 -0.309 RESID 81 (D): N 121.703 121.703 119.186 2.517 RESID 81 (D): HA 5.126 5.126 4.263 0.863 RESID 81 (D): C 176.794 176.794 177.469 -0.675 RESID 81 (D): CA 56.400 56.400 58.640 -2.240 RESID 81 (D): CB 40.250 40.250 40.163 0.088 RESID 81 (D): H 8.343 8.343 8.340 0.003 RESID 82 (H): HA 4.460 4.460 4.384 0.076 RESID 82 (H): C 175.269 175.269 176.434 -1.165 RESID 82 (H): CA 57.900 57.900 58.405 -0.505 RESID 82 (H): CB 29.766 29.766 29.545 0.221 RESID 83 (E): N 118.678 118.678 117.710 0.968 RESID 83 (E): HA 4.160 4.160 4.132 0.028 RESID 83 (E): C 174.903 174.903 176.825 -1.922 RESID 83 (E): CA 56.800 56.800 57.640 -0.840 RESID 83 (E): CB 32.563 32.563 29.699 2.864 RESID 83 (E): H 7.480 7.480 7.768 -0.288 RESID 84 (Y): N 119.069 119.069 116.772 2.297 RESID 84 (Y): HA 4.730 4.730 4.772 -0.042 RESID 84 (Y): C 173.346 173.346 175.523 -2.177 RESID 84 (Y): CA 55.095 55.095 57.783 -2.688 RESID 84 (Y): CB 41.449 41.449 40.285 1.164 RESID 84 (Y): H 8.207 8.207 7.432 0.775 RESID 85 (Q): N 119.850 119.850 117.758 2.092 RESID 85 (Q): HA 4.792 4.792 4.877 -0.085 RESID 85 (Q): C 175.238 175.238 173.888 1.350 RESID 85 (Q): CA 53.100 53.100 53.194 -0.095 RESID 85 (Q): CB 29.488 29.488 30.334 -0.846 RESID 85 (Q): H 8.388 8.388 8.005 0.383 RESID 86 (P): HA 4.440 4.440 4.312 0.128 RESID 86 (P): C 176.916 176.916 176.512 0.404 RESID 86 (P): CA 62.600 62.600 63.495 -0.895 RESID 86 (P): CB 31.648 31.648 31.882 -0.234 RESID 87 (R): N 120.985 120.985 116.495 4.490 RESID 87 (R): HA 4.410 4.410 4.207 0.203 RESID 87 (R): CA 55.600 55.600 55.646 -0.046 RESID 87 (R): CB 30.670 30.670 29.255 1.415 RESID 87 (R): H 8.271 8.271 8.081 0.190 RESID 88 (P): HA 4.470 4.470 4.601 -0.131 RESID 88 (P): CA 63.200 63.200 62.491 0.709 RESID 88 (P): CB 32.270 32.270 31.227 1.043 RESID 89 (V): N 125.533 125.533 124.821 0.712 RESID 89 (V): HA 3.490 3.490 3.578 -0.088 RESID 89 (V): C 176.733 176.733 177.317 -0.584 RESID 89 (V): CA 67.473 67.473 66.551 0.922 RESID 89 (V): CB 31.700 31.700 31.770 -0.070 RESID 89 (V): H 8.708 8.708 7.722 0.986 RESID 90 (E): N 117.208 117.208 118.273 -1.065 RESID 90 (E): HA 4.010 4.010 4.012 -0.002 RESID 90 (E): C 179.510 179.510 178.171 1.339 RESID 90 (E): CA 59.800 59.800 59.230 0.570 RESID 90 (E): CB 28.719 28.719 28.595 0.124 RESID 90 (E): H 9.360 9.360 8.631 0.729 RESID 91 (V): N 119.850 119.850 120.755 -0.905 RESID 91 (V): HA 3.840 3.840 3.659 0.181 RESID 91 (V): C 178.381 178.381 178.040 0.341 RESID 91 (V): CA 64.906 64.906 66.060 -1.154 RESID 91 (V): CB 31.890 31.890 31.814 0.076 RESID 91 (V): H 7.137 7.137 7.418 -0.281 RESID 92 (I): N 122.443 122.443 121.144 1.299 RESID 92 (I): HA 3.300 3.300 3.794 -0.494 RESID 92 (I): C 177.766 177.766 178.576 -0.810 RESID 92 (I): CA 66.448 66.448 65.499 0.949 RESID 92 (I): CB 38.663 38.663 38.204 0.459 RESID 92 (I): H 8.010 8.010 8.038 -0.028 RESID 93 (I): N 115.255 115.255 120.802 -5.547 RESID 93 (I): HA 3.514 3.514 3.566 -0.052 RESID 93 (I): C 177.984 177.984 177.864 0.120 RESID 93 (I): CA 64.959 64.959 65.891 -0.933 RESID 93 (I): CB 36.933 36.933 37.585 -0.652 RESID 93 (I): H 8.310 8.310 8.458 -0.148 RESID 94 (S): N 115.268 115.268 116.248 -0.980 RESID 94 (S): HA 4.120 4.120 4.111 0.009 RESID 94 (S): C 176.886 176.886 176.719 0.167 RESID 94 (S): CA 62.300 62.300 62.584 -0.284 RESID 94 (S): H 7.929 7.929 8.090 -0.161 RESID 95 (S): N 117.795 117.795 118.671 -0.876 RESID 95 (S): HA 4.218 4.218 4.051 0.167 RESID 95 (S): C 176.886 176.886 176.369 0.517 RESID 95 (S): CA 62.100 62.100 61.706 0.394 RESID 95 (S): CB 63.000 63.000 63.068 -0.068 RESID 95 (S): H 8.160 8.160 8.368 -0.208 RESID 96 (A): HA 3.900 3.900 4.091 -0.191 RESID 96 (A): C 179.510 179.510 178.935 0.575 RESID 96 (A): CA 55.120 55.120 54.937 0.183 RESID 96 (A): CB 19.686 19.686 18.424 1.262 RESID 96 (A): H 8.106 8.106 7.947 0.159 RESID 97 (K): N 115.846 115.846 117.784 -1.938 RESID 97 (K): HA 3.800 3.800 4.050 -0.250 RESID 97 (K): C 179.711 179.711 179.634 0.077 RESID 97 (K): CA 60.226 60.226 59.394 0.833 RESID 97 (K): CB 32.563 32.563 32.486 0.077 RESID 97 (K): H 8.240 8.240 7.834 0.406 RESID 98 (E): N 117.018 117.018 119.527 -2.509 RESID 98 (E): HA 4.140 4.140 4.079 0.061 RESID 98 (E): C 177.313 177.313 178.471 -1.158 RESID 98 (E): CA 58.099 58.099 58.782 -0.684 RESID 98 (E): CB 29.918 29.918 29.474 0.445 RESID 98 (E): H 7.500 7.500 8.307 -0.807 RESID 99 (M): N 114.669 114.669 116.366 -1.697 RESID 99 (M): HA 4.520 4.520 4.417 0.103 RESID 99 (M): C 175.909 175.909 176.114 -0.205 RESID 99 (M): CA 55.049 55.049 55.416 -0.367 RESID 99 (M): CB 33.716 33.716 32.735 0.981 RESID 99 (M): H 7.380 7.380 8.052 -0.672 RESID 100 (V): N 119.167 119.167 119.588 -0.421 RESID 100 (V): HA 3.250 3.250 3.648 -0.398 RESID 100 (V): C 177.038 177.038 177.404 -0.366 RESID 100 (V): CA 65.916 65.916 64.864 1.052 RESID 100 (V): CB 31.410 31.410 30.794 0.616 RESID 100 (V): H 7.060 7.060 7.566 -0.506 RESID 101 (G): N 116.705 116.705 116.525 0.180 RESID 101 (G): C 174.750 174.750 174.584 0.166 RESID 101 (G): CA 44.431 44.431 44.919 -0.488 RESID 101 (G): H 8.971 8.971 8.848 0.123 RESID 102 (Q): N 120.004 120.004 121.221 -1.217 RESID 102 (Q): HA 4.208 4.208 4.298 -0.089 RESID 102 (Q): C 174.994 174.994 175.459 -0.465 RESID 102 (Q): CA 56.663 56.663 56.038 0.625 RESID 102 (Q): CB 29.000 29.000 29.495 -0.495 RESID 102 (Q): H 8.120 8.120 7.913 0.207 RESID 103 (K): N 120.534 120.534 123.198 -2.664 RESID 103 (K): HA 5.220 5.220 5.291 -0.071 RESID 103 (K): C 176.733 176.733 176.026 0.707 RESID 103 (K): CA 54.642 54.642 55.328 -0.686 RESID 103 (K): CB 34.196 34.196 34.817 -0.621 RESID 103 (K): H 8.343 8.343 8.506 -0.163 RESID 104 (M): N 119.872 119.872 122.873 -3.001 RESID 104 (M): HA 4.710 4.710 4.787 -0.077 RESID 104 (M): C 174.231 174.231 174.678 -0.447 RESID 104 (M): CA 54.276 54.276 55.104 -0.828 RESID 104 (M): CB 36.695 36.695 36.285 0.410 RESID 104 (M): H 8.544 8.544 8.986 -0.442 RESID 105 (K): N 121.148 121.148 121.470 -0.322 RESID 105 (K): HA 4.370 4.370 4.288 0.082 RESID 105 (K): C 175.517 175.517 175.690 -0.173 RESID 105 (K): CA 57.000 57.000 55.843 1.157 RESID 105 (K): CB 32.851 32.851 33.600 -0.749 RESID 105 (K): H 8.330 8.330 8.541 -0.211 RESID 106 (Y): CA 59.647 59.647 56.991 2.656 RESID 106 (Y): CB 38.086 38.086 37.852 0.234 RESID 107 (S): N 114.669 114.669 115.018 -0.349 RESID 107 (S): HA 4.507 4.507 4.260 0.247 RESID 107 (S): C 178.002 178.002 173.530 4.472 RESID 107 (S): CA 55.552 55.552 58.359 -2.807 RESID 107 (S): CB 74.790 74.790 63.629 11.161 RESID 107 (S): H 8.290 8.290 8.466 -0.176 RESID 108 (I): HA 4.221 4.221 4.296 -0.075 RESID 108 (I): CA 60.800 60.800 60.359 0.440 RESID 108 (I): CB 38.400 38.400 38.136 0.264 RESID 109 (V): HA 4.130 4.130 3.586 0.544 RESID 109 (V): CA 62.670 62.670 66.487 -3.817 RESID 109 (V): CB 32.530 32.530 31.768 0.762 RESID 110 (S): HA 4.360 4.360 4.315 0.045 RESID 110 (S): C 174.079 174.079 176.668 -2.589 RESID 110 (S): CA 58.670 58.670 61.286 -2.616 RESID 110 (S): CB 63.736 63.736 62.956 0.780 RESID 110 (S): H 8.130 8.130 8.380 -0.250 RESID 111 (R): N 121.671 121.671 122.558 -0.887 RESID 111 (R): HA 4.250 4.250 4.253 -0.003 RESID 111 (R): C 175.391 175.391 178.519 -3.128 RESID 111 (R): CA 56.237 56.237 58.536 -2.299 RESID 111 (R): CB 30.687 30.687 29.711 0.976 RESID 111 (R): H 8.239 8.239 7.901 0.338 RESID 112 (N): N 121.899 121.899 119.089 2.810 RESID 112 (N): HA 4.790 4.790 4.531 0.259 RESID 112 (N): C 175.526 175.526 177.402 -1.876 RESID 112 (N): CA 55.705 55.705 57.288 -1.583 RESID 112 (N): CB 38.328 38.328 38.204 0.124 RESID 112 (N): H 8.110 8.110 8.624 -0.514 RESID 113 (C): HA 4.488 4.488 4.444 0.044 RESID 113 (C): C 176.337 176.337 176.403 -0.066 RESID 113 (C): CA 61.609 61.609 63.131 -1.522 RESID 113 (C): CB 27.200 27.200 28.124 -0.924 RESID 113 (C): H 7.120 7.120 8.326 -1.206 RESID 114 (E): N 124.923 124.923 121.333 3.590 RESID 114 (E): HA 3.448 3.448 4.104 -0.656 RESID 114 (E): C 177.862 177.862 178.729 -0.867 RESID 114 (E): CA 58.577 58.577 60.101 -1.524 RESID 114 (E): CB 30.110 30.110 29.807 0.303 RESID 114 (E): H 7.780 7.780 8.761 -0.981 RESID 115 (H): N 119.320 119.320 119.688 -0.368 RESID 115 (H): HA 4.370 4.370 4.392 -0.022 RESID 115 (H): C 177.161 177.161 177.245 -0.084 RESID 115 (H): CA 58.600 58.600 58.886 -0.286 RESID 115 (H): CB 30.400 30.400 30.470 -0.070 RESID 115 (H): H 8.047 8.047 8.850 -0.803 RESID 116 (F): N 117.150 117.150 121.542 -4.392 RESID 116 (F): HA 4.350 4.350 4.074 0.276 RESID 116 (F): CA 61.077 61.077 61.488 -0.411 RESID 116 (F): CB 39.700 39.700 38.840 0.860 RESID 116 (F): H 8.164 8.164 8.268 -0.104 RESID 117 (V): N 108.248 108.248 115.373 -7.125 RESID 117 (V): HA 3.850 3.850 3.089 0.761 RESID 117 (V): C 177.984 177.984 177.324 0.660 RESID 117 (V): CA 64.427 64.427 65.436 -1.009 RESID 117 (V): CB 30.398 30.398 30.428 -0.030 RESID 117 (V): H 7.142 7.142 8.362 -1.220 RESID 118 (T): N 117.385 117.385 118.357 -0.972 RESID 118 (T): HA 4.030 4.030 3.913 0.117 RESID 118 (T): C 178.253 178.253 176.572 1.681 RESID 118 (T): CA 66.714 66.714 66.907 -0.193 RESID 118 (T): CB 68.271 68.271 68.567 -0.296 RESID 118 (T): H 8.435 8.435 7.686 0.749 RESID 119 (Q): N 121.710 121.710 120.156 1.554 RESID 119 (Q): HA 3.890 3.890 3.877 0.013 RESID 119 (Q): CA 58.849 58.849 58.732 0.117 RESID 119 (Q): CB 27.730 27.730 27.897 -0.167 RESID 119 (Q): H 8.063 8.063 8.065 -0.002 RESID 120 (L): N 117.995 117.995 117.560 0.435 RESID 120 (L): HA 3.840 3.840 3.960 -0.120 RESID 120 (L): C 178.351 178.351 178.698 -0.347 RESID 120 (L): CA 57.360 57.360 57.060 0.300 RESID 120 (L): CB 42.076 42.076 41.833 0.243 RESID 120 (L): H 6.858 6.858 7.563 -0.705 RESID 121 (R): N 117.193 117.193 116.386 0.807 RESID 121 (R): HA 3.920 3.920 4.002 -0.082 RESID 121 (R): C 175.330 175.330 178.105 -2.775 RESID 121 (R): CA 59.200 59.200 57.592 1.608 RESID 121 (R): CB 30.256 30.256 29.585 0.671 RESID 121 (R): H 7.650 7.650 8.023 -0.373 RESID 122 (Y): N 111.968 111.968 121.540 -9.572 RESID 122 (Y): HA 4.640 4.640 4.145 0.495 RESID 122 (Y): C 176.794 176.794 177.920 -1.126 RESID 122 (Y): CA 58.577 58.577 60.752 -2.175 RESID 122 (Y): CB 39.674 39.674 38.063 1.611 RESID 122 (Y): H 8.110 8.110 7.787 0.323 RESID 123 (G): N 109.613 109.613 106.929 2.684 RESID 123 (G): C 172.370 172.370 175.253 -2.883 RESID 123 (G): CA 45.016 45.016 47.129 -2.113 RESID 123 (G): H 7.970 7.970 8.437 -0.467 RESID 124 (K): N 118.288 118.288 117.438 0.850 RESID 124 (K): HA 4.340 4.340 4.439 -0.099 RESID 124 (K): C 174.514 174.514 175.263 -0.749 RESID 124 (K): CA 55.440 55.440 54.842 0.598 RESID 124 (K): CB 33.908 33.908 33.157 0.751 RESID 124 (K): H 7.540 7.540 7.699 -0.159 N HA C CA CB H RESID 7 (E): -0.293 -0.148 -0.092 0.407 -1.940 -0.210 RESID 8 (P): ----- -0.074 ----- -0.188 -0.921 ----- RESID 9 (K): 2.868 0.108 -1.089 0.999 -0.962 1.129 RESID 10 (P): ----- -0.836 ----- 0.957 -0.483 ----- RESID 11 (G): -1.667 ----- -1.828 -0.142 ----- 0.075 RESID 12 (D): -1.475 -0.115 1.113 0.724 0.155 0.390 RESID 13 (L): -1.523 -0.052 -0.487 -0.228 -0.782 0.575 RESID 14 (I): -3.154 -0.182 -3.128 -2.701 0.681 -0.140 RESID 15 (E): 0.150 -1.359 -1.153 -0.948 0.654 -0.490 RESID 16 (I): -1.361 -0.522 -0.413 0.370 0.134 -0.613 RESID 17 (F): -2.001 0.394 -0.607 -2.880 -2.306 -0.709 RESID 18 (R): 7.685 0.672 -0.175 -3.773 1.370 -0.461 RESID 19 (L): 0.922 -0.192 0.652 2.372 -2.018 -0.354 RESID 20 (G): 7.503 ----- 0.102 0.804 ----- 1.187 RESID 21 (Y): -3.941 0.334 -1.425 0.180 -2.292 0.260 RESID 22 (E): -10.276 0.471 -0.244 0.059 1.891 0.301 RESID 23 (H): 5.129 0.833 -0.773 -0.049 2.297 0.070 RESID 24 (W): 4.258 0.222 -1.137 -0.352 1.437 -1.208 RESID 25 (A): -0.538 -0.721 -2.023 -0.244 -0.343 -0.204 RESID 26 (L): -0.760 -0.054 0.347 0.784 0.569 -0.197 RESID 27 (Y): -1.548 0.034 -0.023 1.720 0.967 1.292 RESID 28 (I): -3.329 0.367 -0.645 -0.953 0.543 0.302 RESID 29 (G): ----- ----- ----- -0.563 ----- -0.412 RESID 30 (D): ----- 0.139 -52.052 -0.491 0.304 ----- RESID 31 (G): 14.690 ----- 1.245 0.207 ----- -0.148 RESID 32 (Y): -0.190 -0.326 -0.009 1.221 0.514 0.328 RESID 33 (V): -6.016 0.214 0.413 -2.161 -0.751 -0.121 RESID 34 (I): -3.735 0.295 -0.587 0.896 1.673 0.228 RESID 35 (H): 0.730 -0.231 -2.230 0.483 1.205 -0.515 RESID 36 (L): -0.487 -0.408 -2.129 0.206 -1.291 0.891 RESID 37 (A): -1.940 -0.140 -0.154 0.218 1.449 -0.893 RESID 39 (P): ----- -0.152 ----- 0.777 1.958 ----- RESID 41 (E): ----- 0.305 ----- -3.664 0.808 ----- RESID 42 (Y): ----- 0.491 ----- ----- ----- ----- RESID 43 (P): ----- 0.033 ----- -0.951 0.260 ----- RESID 44 (G): 3.187 ----- -0.167 -0.085 ----- 0.286 RESID 45 (A): -0.782 -0.039 -1.962 0.935 -1.116 0.236 RESID 46 (G): 2.865 ----- 0.869 0.467 ----- 0.604 RESID 47 (S): ----- ----- 2.575 -0.623 12.385 ----- RESID 48 (S): 1.333 -0.222 3.732 -5.777 4.951 -0.143 RESID 49 (S): ----- -0.006 2.272 0.876 -0.281 ----- RESID 50 (V): 0.428 -0.272 1.143 0.693 0.678 -0.204 RESID 51 (F): ----- 0.138 ----- -0.969 0.624 ----- RESID 52 (S): -0.786 -0.006 0.515 0.832 1.749 -0.036 RESID 53 (V): -1.227 0.456 -0.269 -1.289 -0.014 0.035 RESID 54 (L): -2.446 0.304 1.541 -1.130 -0.127 -0.518 RESID 55 (S): 7.019 0.000 ----- 1.817 -1.436 0.686 RESID 56 (N): ----- 0.431 0.086 -1.713 1.049 ----- RESID 57 (S): 0.079 -0.051 0.345 1.581 -1.716 0.825 RESID 58 (A): 1.995 -0.403 -1.278 0.246 2.329 -0.037 RESID 59 (E): -2.426 -0.194 0.908 -0.495 -0.009 -0.458 RESID 60 (V): -1.241 0.003 1.306 0.234 -0.613 -0.474 RESID 61 (K): 2.458 0.050 -0.477 0.607 0.941 -0.086 RESID 62 (R): 0.035 0.498 0.632 -0.918 0.214 0.110 RESID 63 (E): -0.348 0.253 0.238 0.623 2.533 -0.208 RESID 64 (R): 1.143 -0.536 0.107 0.912 -1.648 0.643 RESID 65 (L): -0.796 -0.302 -0.021 0.081 -0.365 0.150 RESID 66 (E): -2.121 -0.005 0.516 0.349 0.887 0.828 RESID 67 (D): -0.080 0.007 ----- -0.648 -0.281 -0.762 RESID 68 (V): 1.682 -0.284 -0.158 -0.386 0.305 -0.075 RESID 69 (V): 3.304 -0.683 2.624 3.584 1.498 -0.018 RESID 70 (G): -1.488 ----- 0.421 1.201 ----- -0.117 RESID 71 (G): -2.246 ----- -0.168 0.251 ----- 0.478 RESID 72 (C): 0.266 -0.403 -0.659 2.047 -0.491 -0.362 RESID 73 (C): -1.894 -0.201 -0.031 0.389 -0.859 0.145 RESID 74 (Y): 0.458 0.016 -0.636 -0.968 0.673 -0.018 RESID 75 (R): -2.125 -0.303 0.298 0.074 -2.838 0.090 RESID 76 (V): 2.510 -0.703 1.198 2.340 -1.183 -0.045 RESID 77 (N): 2.050 -0.164 -0.590 -0.766 -3.573 -0.131 RESID 78 (N): 2.908 0.351 2.629 -1.196 -3.006 -0.129 RESID 79 (S): -0.556 -0.062 ----- 0.379 -0.340 -0.691 RESID 80 (L): 1.011 0.500 -0.802 -1.399 -0.657 -0.309 RESID 81 (D): 2.517 0.863 -0.675 -2.240 0.088 0.003 RESID 82 (H): ----- 0.076 -1.165 -0.505 0.221 ----- RESID 83 (E): 0.968 0.028 -1.922 -0.840 2.864 -0.288 RESID 84 (Y): 2.297 -0.042 -2.177 -2.688 1.164 0.775 RESID 85 (Q): 2.092 -0.085 1.350 -0.095 -0.846 0.383 RESID 86 (P): ----- 0.128 0.404 -0.895 -0.234 ----- RESID 87 (R): 4.490 0.203 ----- -0.046 1.415 0.190 RESID 88 (P): ----- -0.131 ----- 0.709 1.043 ----- RESID 89 (V): 0.712 -0.088 -0.584 0.922 -0.070 0.986 RESID 90 (E): -1.065 -0.002 1.339 0.570 0.124 0.729 RESID 91 (V): -0.905 0.181 0.341 -1.154 0.076 -0.281 RESID 92 (I): 1.299 -0.494 -0.810 0.949 0.459 -0.028 RESID 93 (I): -5.547 -0.052 0.120 -0.933 -0.652 -0.148 RESID 94 (S): -0.980 0.009 0.167 -0.284 ----- -0.161 RESID 95 (S): -0.876 0.167 0.517 0.394 -0.068 -0.208 RESID 96 (A): ----- -0.191 0.575 0.183 1.262 0.159 RESID 97 (K): -1.938 -0.250 0.077 0.833 0.077 0.406 RESID 98 (E): -2.509 0.061 -1.158 -0.684 0.445 -0.807 RESID 99 (M): -1.697 0.103 -0.205 -0.367 0.981 -0.672 RESID 100 (V): -0.421 -0.398 -0.366 1.052 0.616 -0.506 RESID 101 (G): 0.180 ----- 0.166 -0.488 ----- 0.123 RESID 102 (Q): -1.217 -0.089 -0.465 0.625 -0.495 0.207 RESID 103 (K): -2.664 -0.071 0.707 -0.686 -0.621 -0.163 RESID 104 (M): -3.001 -0.077 -0.447 -0.828 0.410 -0.442 RESID 105 (K): -0.322 0.082 -0.173 1.157 -0.749 -0.211 RESID 106 (Y): ----- ----- ----- 2.656 0.234 ----- RESID 107 (S): -0.349 0.247 4.472 -2.807 11.161 -0.176 RESID 108 (I): ----- -0.075 ----- 0.440 0.264 ----- RESID 109 (V): ----- 0.544 ----- -3.817 0.762 ----- RESID 110 (S): ----- 0.045 -2.589 -2.616 0.780 -0.250 RESID 111 (R): -0.887 -0.003 -3.128 -2.299 0.976 0.338 RESID 112 (N): 2.810 0.259 -1.876 -1.583 0.124 -0.514 RESID 113 (C): ----- 0.044 -0.066 -1.522 -0.924 -1.206 RESID 114 (E): 3.590 -0.656 -0.867 -1.524 0.303 -0.981 RESID 115 (H): -0.368 -0.022 -0.084 -0.286 -0.070 -0.803 RESID 116 (F): -4.392 0.276 ----- -0.411 0.860 -0.104 RESID 117 (V): -7.125 0.761 0.660 -1.009 -0.030 -1.220 RESID 118 (T): -0.972 0.117 1.681 -0.193 -0.296 0.749 RESID 119 (Q): 1.554 0.013 ----- 0.117 -0.167 -0.002 RESID 120 (L): 0.435 -0.120 -0.347 0.300 0.243 -0.705 RESID 121 (R): 0.807 -0.082 -2.775 1.608 0.671 -0.373 RESID 122 (Y): -9.572 0.495 -1.126 -2.175 1.611 0.323 RESID 123 (G): 2.684 ----- -2.883 -2.113 ----- -0.467 RESID 124 (K): 0.850 -0.099 -0.749 0.598 0.751 -0.159 DATA CS_STAT_INFO N RMS: 3.325 ppm Count: 95 Average Difference: 0.059 +/- 3.342 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 122 Average Difference: -0.030 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 5.426 ppm Count: 98 Average Difference: 0.672 +/- 5.412 ppm DATA CS_STAT_INFO CA RMS: 1.428 ppm Count: 116 Average Difference: 0.230 +/- 1.416 ppm DATA CS_STAT_INFO CB RMS: 2.054 ppm Count: 105 Average Difference: -0.373 +/- 2.029 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 99 Average Difference: 0.049 +/- 0.518 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 6 (Q): HA 4.299 4.299 4.586 -0.287 RESID 6 (Q): CA 55.174 55.174 55.562 -0.388 RESID 6 (Q): CB 29.776 29.776 29.927 -0.151 RESID 7 (E): N 124.232 124.232 122.871 1.361 RESID 7 (E): HA 4.497 4.497 4.767 -0.270 RESID 7 (E): C 174.079 174.079 174.016 0.063 RESID 7 (E): CA 53.950 53.950 54.099 -0.149 RESID 7 (E): CB 29.912 29.912 31.756 -1.844 RESID 7 (E): H 8.346 8.346 8.528 -0.182 RESID 8 (P): HA 4.360 4.360 4.238 0.122 RESID 8 (P): CA 62.398 62.398 62.607 -0.209 RESID 8 (P): CB 31.400 31.400 31.629 -0.229 RESID 9 (K): N 122.291 122.291 120.433 1.858 RESID 9 (K): HA 4.886 4.886 4.599 0.287 RESID 9 (K): C 174.180 174.180 175.048 -0.868 RESID 9 (K): CA 53.070 53.070 52.701 0.369 RESID 9 (K): CB 32.224 32.224 33.168 -0.944 RESID 9 (K): H 9.360 9.360 8.318 1.042 RESID 10 (P): HA 3.910 3.910 4.796 -0.886 RESID 10 (P): CA 64.534 64.534 63.397 1.137 RESID 10 (P): CB 31.263 31.263 31.805 -0.542 RESID 11 (G): N 112.911 112.911 115.187 -2.276 RESID 11 (G): C 172.156 172.156 174.528 -2.372 RESID 11 (G): CA 44.963 44.963 45.182 -0.219 RESID 11 (G): H 9.370 9.370 9.245 0.125 RESID 12 (D): N 120.534 120.534 122.707 -2.173 RESID 12 (D): HA 4.870 4.870 5.052 -0.182 RESID 12 (D): C 175.879 175.879 175.313 0.566 RESID 12 (D): CA 55.120 55.120 55.223 -0.103 RESID 12 (D): CB 42.845 42.845 42.317 0.528 RESID 12 (D): H 8.280 8.280 7.860 0.420 RESID 13 (L): N 119.585 119.585 118.375 1.210 RESID 13 (L): HA 4.968 4.968 5.363 -0.395 RESID 13 (L): C 176.156 176.156 175.717 0.439 RESID 13 (L): CA 53.900 53.900 53.850 0.050 RESID 13 (L): CB 41.246 41.246 44.098 -2.852 RESID 13 (L): H 9.084 9.084 9.044 0.040 RESID 14 (I): N 121.397 121.397 121.101 0.296 RESID 14 (I): HA 4.610 4.610 4.876 -0.266 RESID 14 (I): C 172.370 172.370 175.075 -2.705 RESID 14 (I): CA 57.992 57.992 60.339 -2.347 RESID 14 (I): CB 39.097 39.097 40.282 -1.185 RESID 14 (I): H 9.220 9.220 9.323 -0.103 RESID 15 (E): N 129.258 129.258 127.770 1.488 RESID 15 (E): HA 3.246 3.246 4.599 -1.353 RESID 15 (E): C 173.896 173.896 175.381 -1.485 RESID 15 (E): CA 54.323 54.323 55.352 -1.028 RESID 15 (E): CB 31.698 31.698 31.124 0.574 RESID 15 (E): H 8.630 8.630 9.239 -0.609 RESID 16 (I): N 125.034 125.034 126.326 -1.292 RESID 16 (I): HA 4.120 4.120 4.247 -0.127 RESID 16 (I): C 175.452 175.452 175.818 -0.366 RESID 16 (I): CA 60.500 60.500 58.698 1.802 RESID 16 (I): CB 40.200 40.200 37.256 2.944 RESID 16 (I): H 8.568 8.568 9.090 -0.522 RESID 17 (F): N 126.755 126.755 129.714 -2.959 RESID 17 (F): HA 4.510 4.510 4.074 0.436 RESID 17 (F): C 175.487 175.487 176.122 -0.635 RESID 17 (F): CA 58.939 58.939 60.879 -1.940 RESID 17 (F): CB 37.610 37.610 39.801 -2.191 RESID 17 (F): H 8.505 8.505 8.913 -0.408 RESID 18 (R): N 124.386 124.386 117.003 7.383 RESID 18 (R): HA 4.630 4.630 3.908 0.722 RESID 18 (R): C 175.244 175.244 174.580 0.664 RESID 18 (R): CA 54.482 54.482 58.019 -3.537 RESID 18 (R): CB 30.206 30.206 29.090 1.116 RESID 18 (R): H 7.699 7.699 8.037 -0.338 RESID 19 (L): N 121.271 121.271 121.308 -0.037 RESID 19 (L): HA 4.440 4.440 4.650 -0.210 RESID 19 (L): C 176.337 176.337 177.118 -0.781 RESID 19 (L): CA 56.400 56.400 54.675 1.725 RESID 19 (L): CB 40.296 40.296 41.842 -1.546 RESID 19 (L): H 8.158 8.158 8.566 -0.408 RESID 20 (G): N 115.594 115.594 108.533 7.061 RESID 20 (G): C 173.438 173.438 173.585 -0.147 RESID 20 (G): CA 45.870 45.870 45.244 0.626 RESID 20 (G): H 8.679 8.679 8.233 0.446 RESID 21 (Y): N 115.815 115.815 119.919 -4.104 RESID 21 (Y): HA 4.760 4.760 4.425 0.335 RESID 21 (Y): C 171.973 171.973 173.504 -1.531 RESID 21 (Y): CA 56.800 56.800 56.207 0.593 RESID 21 (Y): CB 38.520 38.520 40.824 -2.304 RESID 21 (Y): H 7.430 7.430 7.519 -0.089 RESID 22 (E): N 116.614 116.614 125.984 -9.370 RESID 22 (E): HA 5.170 5.170 4.659 0.511 RESID 22 (E): C 175.269 175.269 175.727 -0.458 RESID 22 (E): CA 56.190 56.190 55.955 0.235 RESID 22 (E): CB 32.082 32.082 30.401 1.681 RESID 22 (E): H 8.240 8.240 7.808 0.432 RESID 23 (H): N 122.075 122.075 116.119 5.956 RESID 23 (H): HA 5.580 5.580 4.704 0.876 RESID 23 (H): C 172.584 172.584 173.204 -0.620 RESID 23 (H): CA 54.300 54.300 54.956 -0.656 RESID 23 (H): CB 34.388 34.388 31.474 2.914 RESID 23 (H): H 8.945 8.945 8.461 0.484 RESID 24 (W): N 124.449 124.449 119.594 4.855 RESID 24 (W): HA 5.690 5.690 5.624 0.066 RESID 24 (W): C 174.597 174.597 176.326 -1.729 RESID 24 (W): CA 55.705 55.705 56.123 -0.418 RESID 24 (W): CB 33.377 33.377 32.172 1.205 RESID 24 (W): H 6.819 6.819 8.046 -1.227 RESID 25 (A): N 121.132 121.132 120.192 0.940 RESID 25 (A): HA 4.876 4.876 5.667 -0.791 RESID 25 (A): C 173.041 173.041 175.039 -1.998 RESID 25 (A): CA 50.281 50.281 50.955 -0.673 RESID 25 (A): CB 22.953 22.953 23.371 -0.418 RESID 25 (A): H 9.340 9.340 9.421 -0.081 RESID 26 (L): N 122.445 122.445 121.110 1.335 RESID 26 (L): HA 5.260 5.260 5.177 0.083 RESID 26 (L): C 175.848 175.848 175.007 0.841 RESID 26 (L): CA 53.365 53.365 53.244 0.121 RESID 26 (L): CB 45.343 45.343 45.907 -0.564 RESID 26 (L): H 8.850 8.850 9.068 -0.218 RESID 27 (Y): N 127.978 127.978 129.013 -1.035 RESID 27 (Y): HA 4.770 4.770 4.837 -0.067 RESID 27 (Y): C 175.848 175.848 175.969 -0.121 RESID 27 (Y): CA 59.641 59.641 58.023 1.618 RESID 27 (Y): CB 38.670 38.670 37.628 1.042 RESID 27 (Y): H 9.747 9.747 8.699 1.048 RESID 28 (I): N 119.679 119.679 122.614 -2.935 RESID 28 (I): HA 4.557 4.557 4.200 0.357 RESID 28 (I): C 174.750 174.750 175.204 -0.454 RESID 28 (I): CA 60.519 60.519 61.800 -1.281 RESID 28 (I): CB 38.900 38.900 38.390 0.510 RESID 28 (I): H 8.207 8.207 7.756 0.451 RESID 29 (G): CA 44.000 44.000 44.390 -0.390 RESID 29 (G): H 6.600 6.600 7.318 -0.718 RESID 30 (D): HA 4.433 4.433 4.367 0.066 RESID 30 (D): C 124.898 124.898 176.390 -51.492 RESID 30 (D): CA 55.640 55.640 55.540 0.100 RESID 30 (D): CB 40.253 40.253 39.906 0.347 RESID 31 (G): N 124.953 124.953 109.755 15.198 RESID 31 (G): C 174.597 174.597 173.218 1.379 RESID 31 (G): CA 45.538 45.538 44.894 0.644 RESID 31 (G): H 8.123 8.123 7.659 0.464 RESID 32 (Y): N 120.143 120.143 121.643 -1.500 RESID 32 (Y): HA 4.930 4.930 5.120 -0.190 RESID 32 (Y): C 174.689 174.689 175.031 -0.342 RESID 32 (Y): CA 58.737 58.737 58.114 0.623 RESID 32 (Y): CB 42.026 42.026 40.445 1.581 RESID 32 (Y): H 7.840 7.840 7.110 0.730 RESID 33 (V): N 110.190 110.190 115.001 -4.811 RESID 33 (V): HA 5.460 5.460 5.373 0.087 RESID 33 (V): C 174.689 174.689 174.486 0.203 RESID 33 (V): CA 57.301 57.301 59.013 -1.712 RESID 33 (V): CB 35.157 35.157 36.358 -1.201 RESID 33 (V): H 9.250 9.250 9.361 -0.111 RESID 34 (I): N 119.366 119.366 121.879 -2.513 RESID 34 (I): HA 5.576 5.576 5.443 0.133 RESID 34 (I): C 174.666 174.666 175.433 -0.767 RESID 34 (I): CA 60.173 60.173 58.854 1.319 RESID 34 (I): CB 41.065 41.065 39.849 1.216 RESID 34 (I): H 9.086 9.086 8.991 0.095 RESID 35 (H): N 123.066 123.066 122.007 1.059 RESID 35 (H): HA 5.150 5.150 5.267 -0.117 RESID 35 (H): C 170.661 170.661 172.759 -2.098 RESID 35 (H): CA 54.110 54.110 54.433 -0.323 RESID 35 (H): CB 34.940 34.940 33.642 1.298 RESID 35 (H): H 9.120 9.120 9.319 -0.199 RESID 36 (L): N 123.412 123.412 123.427 -0.015 RESID 36 (L): HA 4.130 4.130 4.304 -0.174 RESID 36 (L): C 172.919 172.919 175.387 -2.468 RESID 36 (L): CA 53.844 53.844 53.404 0.440 RESID 36 (L): CB 41.876 41.876 42.020 -0.144 RESID 36 (L): H 8.970 8.970 8.190 0.780 RESID 37 (A): N 129.220 129.220 131.601 -2.381 RESID 37 (A): HA 4.380 4.380 4.485 -0.105 RESID 37 (A): C 174.536 174.536 175.088 -0.552 RESID 37 (A): CA 49.536 49.536 49.493 0.043 RESID 37 (A): CB 19.500 19.500 18.465 1.035 RESID 37 (A): H 8.106 8.106 8.657 -0.551 RESID 39 (P): HA 4.390 4.390 4.531 -0.141 RESID 39 (P): CA 63.000 63.000 62.119 0.881 RESID 39 (P): CB 32.000 32.000 33.213 -1.213 RESID 41 (E): HA 4.270 4.270 3.672 0.598 RESID 41 (E): CA 56.245 56.245 57.181 -0.936 RESID 41 (E): CB 30.514 30.514 27.035 3.479 RESID 42 (Y): HA 4.799 4.799 4.484 0.315 RESID 43 (P): HA 4.420 4.420 4.212 0.208 RESID 43 (P): CA 63.480 63.480 63.642 -0.162 RESID 43 (P): CB 31.800 31.800 31.128 0.672 RESID 44 (G): N 109.025 109.025 112.458 -3.433 RESID 44 (G): C 173.926 173.926 173.941 -0.015 RESID 44 (G): CA 45.069 45.069 44.778 0.291 RESID 44 (G): H 8.020 8.020 8.649 -0.629 RESID 45 (A): N 123.500 123.500 122.720 0.780 RESID 45 (A): HA 4.327 4.327 4.194 0.133 RESID 45 (A): C 173.962 173.962 177.993 -4.031 RESID 45 (A): CA 52.800 52.800 51.472 1.328 RESID 45 (A): CB 19.470 19.470 19.917 -0.447 RESID 45 (A): H 8.100 8.100 7.557 0.543 RESID 46 (G): N 108.126 108.126 106.230 1.896 RESID 46 (G): C 174.292 174.292 173.781 0.511 RESID 46 (G): CA 45.293 45.293 44.980 0.313 RESID 46 (G): H 8.420 8.420 8.723 -0.303 RESID 47 (S): C 178.417 178.417 174.380 4.037 RESID 47 (S): CA 59.694 59.694 56.969 2.725 RESID 47 (S): CB 75.808 75.808 64.073 11.735 RESID 48 (S): N 117.944 117.944 115.457 2.487 RESID 48 (S): HA 4.267 4.267 4.479 -0.212 RESID 48 (S): C 178.417 178.417 175.144 3.273 RESID 48 (S): CA 53.259 53.259 60.063 -6.804 RESID 48 (S): CB 68.612 68.612 63.531 5.081 RESID 48 (S): H 8.074 8.074 8.715 -0.641 RESID 49 (S): HA 4.456 4.456 4.488 -0.032 RESID 49 (S): C 174.628 174.628 172.354 2.274 RESID 49 (S): CA 58.530 58.530 59.266 -0.736 RESID 49 (S): CB 63.582 63.582 64.267 -0.685 RESID 50 (V): N 120.507 120.507 120.162 0.345 RESID 50 (V): HA 4.059 4.059 4.293 -0.234 RESID 50 (V): C 175.818 175.818 173.239 2.579 RESID 50 (V): CA 62.700 62.700 61.199 1.501 RESID 50 (V): CB 32.416 32.416 34.288 -1.872 RESID 50 (V): H 7.924 7.924 8.046 -0.122 RESID 51 (F): HA 4.630 4.630 4.880 -0.250 RESID 51 (F): CA 57.939 57.939 56.735 1.204 RESID 51 (F): CB 39.470 39.470 41.233 -1.763 RESID 52 (S): N 116.798 116.798 116.960 -0.162 RESID 52 (S): HA 4.436 4.436 3.588 0.848 RESID 52 (S): C 174.445 174.445 173.246 1.199 RESID 52 (S): CA 58.311 58.311 59.909 -1.598 RESID 52 (S): CB 63.889 63.889 62.562 1.327 RESID 52 (S): H 8.029 8.029 7.861 0.168 RESID 53 (V): N 120.917 120.917 120.839 0.078 RESID 53 (V): HA 4.093 4.093 4.169 -0.076 RESID 53 (V): C 176.184 176.184 174.147 2.037 RESID 53 (V): CA 62.725 62.725 61.405 1.320 RESID 53 (V): CB 32.416 32.416 34.248 -1.831 RESID 53 (V): H 8.013 8.013 7.838 0.175 RESID 54 (L): N 123.756 123.756 124.872 -1.116 RESID 54 (L): HA 4.380 4.380 4.322 0.058 RESID 54 (L): C 177.313 177.313 176.876 0.437 RESID 54 (L): CA 55.287 55.287 55.272 0.015 RESID 54 (L): CB 42.172 42.172 42.333 -0.161 RESID 54 (L): H 8.118 8.118 8.199 -0.081 RESID 55 (S): N 115.595 115.595 118.214 -2.619 RESID 55 (S): HA 4.467 4.467 4.567 -0.100 RESID 55 (S): CA 58.365 58.365 59.520 -1.155 RESID 55 (S): CB 63.793 63.793 63.297 0.496 RESID 55 (S): H 8.113 8.113 8.322 -0.209 RESID 56 (N): HA 4.900 4.900 4.851 0.049 RESID 56 (N): C 174.781 174.781 175.019 -0.238 RESID 56 (N): CA 52.900 52.900 53.089 -0.189 RESID 56 (N): CB 39.200 39.200 40.135 -0.934 RESID 57 (S): N 115.099 115.099 116.775 -1.676 RESID 57 (S): HA 4.710 4.710 4.781 -0.071 RESID 57 (S): C 172.919 172.919 174.381 -1.462 RESID 57 (S): CA 58.311 58.311 58.677 -0.366 RESID 57 (S): CB 64.754 64.754 64.275 0.479 RESID 57 (S): H 8.090 8.090 8.575 -0.485 RESID 58 (A): N 125.210 125.210 125.151 0.059 RESID 58 (A): HA 4.513 4.513 4.739 -0.226 RESID 58 (A): C 174.658 174.658 175.714 -1.056 RESID 58 (A): CA 51.079 51.079 50.489 0.590 RESID 58 (A): CB 22.377 22.377 21.318 1.059 RESID 58 (A): H 8.550 8.550 8.897 -0.347 RESID 59 (E): N 120.283 120.283 120.233 0.050 RESID 59 (E): HA 5.033 5.033 5.068 -0.035 RESID 59 (E): C 176.123 176.123 174.858 1.265 RESID 59 (E): CA 53.884 53.884 54.995 -1.111 RESID 59 (E): CB 34.292 34.292 34.395 -0.103 RESID 59 (E): H 8.145 8.145 8.343 -0.198 RESID 60 (V): N 125.217 125.217 126.814 -1.597 RESID 60 (V): HA 4.330 4.330 4.256 0.074 RESID 60 (V): C 176.733 176.733 175.153 1.580 RESID 60 (V): CA 62.678 62.678 62.610 0.068 RESID 60 (V): CB 30.670 30.670 31.812 -1.142 RESID 60 (V): H 8.509 8.509 8.993 -0.484 RESID 61 (K): N 129.209 129.209 127.680 1.529 RESID 61 (K): HA 4.900 4.900 4.776 0.124 RESID 61 (K): C 174.109 174.109 174.236 -0.127 RESID 61 (K): CA 55.392 55.392 54.113 1.279 RESID 61 (K): CB 37.944 37.944 36.682 1.262 RESID 61 (K): H 9.070 9.070 8.832 0.238 RESID 62 (R): N 123.674 123.674 124.392 -0.718 RESID 62 (R): HA 5.690 5.690 5.173 0.517 RESID 62 (R): C 175.757 175.757 175.572 0.185 RESID 62 (R): CA 54.323 54.323 55.629 -1.306 RESID 62 (R): CB 32.082 32.082 31.920 0.162 RESID 62 (R): H 8.811 8.811 8.674 0.137 RESID 63 (E): N 124.876 124.876 124.535 0.341 RESID 63 (E): HA 4.990 4.990 4.851 0.139 RESID 63 (E): C 174.536 174.536 174.537 -0.001 RESID 63 (E): CA 54.754 54.754 54.777 -0.023 RESID 63 (E): CB 36.983 36.983 34.723 2.260 RESID 63 (E): H 8.985 8.985 9.241 -0.256 RESID 64 (R): N 121.803 121.803 119.120 2.683 RESID 64 (R): HA 3.937 3.937 4.641 -0.704 RESID 64 (R): C 177.801 177.801 177.721 0.080 RESID 64 (R): CA 56.822 56.822 55.614 1.208 RESID 64 (R): CB 29.488 29.488 31.174 -1.687 RESID 64 (R): H 9.280 9.280 8.313 0.967 RESID 65 (L): N 124.627 124.627 124.434 0.193 RESID 65 (L): HA 3.560 3.560 3.848 -0.288 RESID 65 (L): C 177.649 177.649 177.709 -0.060 RESID 65 (L): CA 58.950 58.950 58.699 0.251 RESID 65 (L): CB 41.595 41.595 41.994 -0.399 RESID 65 (L): H 8.840 8.840 8.764 0.076 RESID 66 (E): N 115.380 115.380 116.585 -1.205 RESID 66 (E): HA 3.840 3.840 3.851 -0.011 RESID 66 (E): C 178.534 178.534 178.599 -0.065 RESID 66 (E): CA 59.481 59.481 59.407 0.074 RESID 66 (E): CB 29.103 29.103 28.481 0.622 RESID 66 (E): H 9.411 9.411 8.740 0.671 RESID 67 (D): N 118.581 118.581 120.777 -2.196 RESID 67 (D): HA 4.460 4.460 4.504 -0.044 RESID 67 (D): CA 56.503 56.503 56.860 -0.357 RESID 67 (D): CB 40.592 40.592 40.753 -0.161 RESID 67 (D): H 6.829 6.829 7.672 -0.843 RESID 68 (V): N 119.976 119.976 120.067 -0.091 RESID 68 (V): HA 3.640 3.640 3.711 -0.071 RESID 68 (V): C 177.618 177.618 178.558 -0.940 RESID 68 (V): CA 65.070 65.070 65.915 -0.845 RESID 68 (V): CB 32.082 32.082 31.492 0.590 RESID 68 (V): H 7.410 7.410 7.636 -0.226 RESID 69 (V): N 116.944 116.944 118.669 -1.725 RESID 69 (V): HA 3.520 3.520 3.742 -0.222 RESID 69 (V): C 178.412 178.412 176.960 1.452 RESID 69 (V): CA 65.337 65.337 65.166 0.171 RESID 69 (V): CB 32.036 32.036 32.181 -0.145 RESID 69 (V): H 8.270 8.270 8.685 -0.415 RESID 70 (G): N 107.728 107.728 107.572 0.156 RESID 70 (G): C 175.604 175.604 175.189 0.415 RESID 70 (G): CA 47.409 47.409 46.034 1.375 RESID 70 (G): H 7.410 7.410 8.004 -0.594 RESID 71 (G): N 110.879 110.879 107.288 3.591 RESID 71 (G): C 174.597 174.597 175.343 -0.746 RESID 71 (G): CA 45.176 45.176 44.868 0.308 RESID 71 (G): H 8.850 8.850 8.525 0.325 RESID 72 (C): N 118.581 118.581 117.620 0.961 RESID 72 (C): HA 4.510 4.510 4.533 -0.023 RESID 72 (C): C 174.262 174.262 175.444 -1.182 RESID 72 (C): CA 60.013 60.013 58.158 1.855 RESID 72 (C): CB 29.295 29.295 29.367 -0.072 RESID 72 (C): H 7.643 7.643 7.869 -0.226 RESID 73 (C): N 120.200 120.200 119.960 0.240 RESID 73 (C): HA 4.534 4.534 4.505 0.029 RESID 73 (C): C 173.377 173.377 174.143 -0.766 RESID 73 (C): CA 59.588 59.588 60.160 -0.572 RESID 73 (C): CB 28.046 28.046 27.522 0.524 RESID 73 (C): H 9.000 9.000 8.605 0.395 RESID 74 (Y): N 119.073 119.073 117.343 1.730 RESID 74 (Y): HA 5.590 5.590 5.444 0.146 RESID 74 (Y): C 173.177 173.177 173.814 -0.637 RESID 74 (Y): CA 55.286 55.286 56.874 -1.589 RESID 74 (Y): CB 41.876 41.876 41.184 0.693 RESID 74 (Y): H 8.145 8.145 8.184 -0.039 RESID 75 (R): N 115.555 115.555 117.781 -2.226 RESID 75 (R): HA 4.630 4.630 4.778 -0.148 RESID 75 (R): C 174.323 174.323 173.993 0.330 RESID 75 (R): CA 53.850 53.850 54.559 -0.709 RESID 75 (R): CB 33.100 33.100 33.447 -0.347 RESID 75 (R): H 9.010 9.010 8.987 0.023 RESID 76 (V): N 123.081 123.081 123.510 -0.429 RESID 76 (V): HA 4.559 4.559 4.179 0.380 RESID 76 (V): C 176.794 176.794 175.724 1.070 RESID 76 (V): CA 62.885 62.885 63.314 -0.429 RESID 76 (V): CB 32.178 32.178 32.472 -0.294 RESID 76 (V): H 8.516 8.516 8.765 -0.249 RESID 77 (N): N 125.850 125.850 125.812 0.038 RESID 77 (N): HA 4.870 4.870 4.824 0.046 RESID 77 (N): C 173.420 173.420 174.083 -0.663 RESID 77 (N): CA 52.036 52.036 52.849 -0.813 RESID 77 (N): CB 38.520 38.520 39.224 -0.704 RESID 77 (N): H 8.830 8.830 9.032 -0.202 RESID 78 (N): N 124.122 124.122 123.438 0.684 RESID 78 (N): HA 5.340 5.340 4.620 0.720 RESID 78 (N): C 178.320 178.320 176.173 2.147 RESID 78 (N): CA 51.974 51.974 53.562 -1.588 RESID 78 (N): CB 37.070 37.070 36.972 0.098 RESID 78 (N): H 8.674 8.674 8.616 0.058 RESID 79 (S): N 117.790 117.790 116.246 1.544 RESID 79 (S): HA 4.130 4.130 3.970 0.160 RESID 79 (S): CA 62.100 62.100 61.358 0.742 RESID 79 (S): CB 63.000 63.000 63.315 -0.315 RESID 79 (S): H 8.120 8.120 8.171 -0.051 RESID 80 (L): N 121.409 121.409 120.560 0.849 RESID 80 (L): HA 4.470 4.470 3.830 0.640 RESID 80 (L): C 177.679 177.679 178.149 -0.470 RESID 80 (L): CA 55.759 55.759 57.017 -1.258 RESID 80 (L): CB 41.500 41.500 41.399 0.101 RESID 80 (L): H 7.995 7.995 8.199 -0.204 RESID 81 (D): N 121.703 121.703 117.928 3.775 RESID 81 (D): HA 5.126 5.126 4.571 0.555 RESID 81 (D): C 176.794 176.794 177.817 -1.023 RESID 81 (D): CA 56.400 56.400 56.563 -0.163 RESID 81 (D): CB 40.250 40.250 40.566 -0.316 RESID 81 (D): H 8.343 8.343 8.170 0.173 RESID 82 (H): HA 4.460 4.460 4.459 0.001 RESID 82 (H): C 175.269 175.269 175.814 -0.545 RESID 82 (H): CA 57.900 57.900 57.272 0.628 RESID 82 (H): CB 29.766 29.766 30.110 -0.344 RESID 83 (E): N 118.678 118.678 118.386 0.292 RESID 83 (E): HA 4.160 4.160 4.129 0.031 RESID 83 (E): C 174.903 174.903 177.205 -2.302 RESID 83 (E): CA 56.800 56.800 58.025 -1.225 RESID 83 (E): CB 32.563 32.563 30.060 2.503 RESID 83 (E): H 7.480 7.480 7.662 -0.182 RESID 84 (Y): N 119.069 119.069 117.328 1.741 RESID 84 (Y): HA 4.730 4.730 4.637 0.093 RESID 84 (Y): C 173.346 173.346 175.777 -2.431 RESID 84 (Y): CA 55.095 55.095 58.514 -3.419 RESID 84 (Y): CB 41.449 41.449 39.328 2.121 RESID 84 (Y): H 8.207 8.207 7.974 0.233 RESID 85 (Q): N 119.850 119.850 118.329 1.521 RESID 85 (Q): HA 4.792 4.792 4.844 -0.052 RESID 85 (Q): C 175.238 175.238 173.110 2.128 RESID 85 (Q): CA 53.100 53.100 53.134 -0.034 RESID 85 (Q): CB 29.488 29.488 29.711 -0.223 RESID 85 (Q): H 8.388 8.388 8.122 0.266 RESID 86 (P): HA 4.440 4.440 4.632 -0.192 RESID 86 (P): C 176.916 176.916 175.640 1.276 RESID 86 (P): CA 62.600 62.600 62.894 -0.294 RESID 86 (P): CB 31.648 31.648 32.385 -0.737 RESID 87 (R): N 120.985 120.985 120.809 0.176 RESID 87 (R): HA 4.410 4.410 4.771 -0.361 RESID 87 (R): CA 55.600 55.600 52.865 2.735 RESID 87 (R): CB 30.670 30.670 31.013 -0.343 RESID 87 (R): H 8.271 8.271 8.389 -0.118 RESID 88 (P): HA 4.470 4.470 4.639 -0.169 RESID 88 (P): CA 63.200 63.200 62.465 0.735 RESID 88 (P): CB 32.270 32.270 31.037 1.233 RESID 89 (V): N 125.533 125.533 124.743 0.790 RESID 89 (V): HA 3.490 3.490 3.585 -0.095 RESID 89 (V): C 176.733 176.733 177.244 -0.511 RESID 89 (V): CA 67.473 67.473 65.946 1.527 RESID 89 (V): CB 31.700 31.700 31.865 -0.165 RESID 89 (V): H 8.708 8.708 7.814 0.894 RESID 90 (E): N 117.208 117.208 119.160 -1.952 RESID 90 (E): HA 4.010 4.010 4.075 -0.065 RESID 90 (E): C 179.510 179.510 178.594 0.916 RESID 90 (E): CA 59.800 59.800 59.394 0.406 RESID 90 (E): CB 28.719 28.719 28.755 -0.036 RESID 90 (E): H 9.360 9.360 8.486 0.874 RESID 91 (V): N 119.850 119.850 120.550 -0.700 RESID 91 (V): HA 3.840 3.840 3.795 0.045 RESID 91 (V): C 178.381 178.381 177.793 0.588 RESID 91 (V): CA 64.906 64.906 66.254 -1.348 RESID 91 (V): CB 31.890 31.890 31.542 0.348 RESID 91 (V): H 7.137 7.137 7.863 -0.726 RESID 92 (I): N 122.443 122.443 121.887 0.556 RESID 92 (I): HA 3.300 3.300 4.073 -0.773 RESID 92 (I): C 177.766 177.766 178.807 -1.041 RESID 92 (I): CA 66.448 66.448 62.549 3.899 RESID 92 (I): CB 38.663 38.663 36.687 1.976 RESID 92 (I): H 8.010 8.010 7.820 0.190 RESID 93 (I): N 115.255 115.255 120.396 -5.141 RESID 93 (I): HA 3.514 3.514 3.585 -0.071 RESID 93 (I): C 177.984 177.984 178.106 -0.122 RESID 93 (I): CA 64.959 64.959 65.967 -1.008 RESID 93 (I): CB 36.933 36.933 37.459 -0.526 RESID 93 (I): H 8.310 8.310 8.418 -0.108 RESID 94 (S): N 115.268 115.268 115.474 -0.206 RESID 94 (S): HA 4.120 4.120 4.110 0.010 RESID 94 (S): C 176.886 176.886 176.584 0.302 RESID 94 (S): CA 62.300 62.300 62.493 -0.193 RESID 94 (S): H 7.929 7.929 8.146 -0.217 RESID 95 (S): N 117.795 117.795 118.029 -0.234 RESID 95 (S): HA 4.218 4.218 4.047 0.171 RESID 95 (S): C 176.886 176.886 176.207 0.679 RESID 95 (S): CA 62.100 62.100 61.375 0.725 RESID 95 (S): CB 63.000 63.000 62.819 0.181 RESID 95 (S): H 8.160 8.160 8.265 -0.105 RESID 96 (A): HA 3.900 3.900 4.091 -0.191 RESID 96 (A): C 179.510 179.510 179.540 -0.030 RESID 96 (A): CA 55.120 55.120 55.268 -0.148 RESID 96 (A): CB 19.686 19.686 18.364 1.322 RESID 96 (A): H 8.106 8.106 7.731 0.375 RESID 97 (K): N 115.846 115.846 117.886 -2.040 RESID 97 (K): HA 3.800 3.800 3.994 -0.194 RESID 97 (K): C 179.711 179.711 179.519 0.192 RESID 97 (K): CA 60.226 60.226 59.526 0.700 RESID 97 (K): CB 32.563 32.563 32.387 0.176 RESID 97 (K): H 8.240 8.240 8.282 -0.042 RESID 98 (E): N 117.018 117.018 118.485 -1.467 RESID 98 (E): HA 4.140 4.140 4.134 0.006 RESID 98 (E): C 177.313 177.313 177.889 -0.576 RESID 98 (E): CA 58.099 58.099 58.246 -0.147 RESID 98 (E): CB 29.918 29.918 29.908 0.010 RESID 98 (E): H 7.500 7.500 7.941 -0.441 RESID 99 (M): N 114.669 114.669 116.512 -1.843 RESID 99 (M): HA 4.520 4.520 4.364 0.156 RESID 99 (M): C 175.909 175.909 176.587 -0.678 RESID 99 (M): CA 55.049 55.049 57.181 -2.132 RESID 99 (M): CB 33.716 33.716 33.980 -0.264 RESID 99 (M): H 7.380 7.380 7.898 -0.518 RESID 100 (V): N 119.167 119.167 119.198 -0.031 RESID 100 (V): HA 3.250 3.250 3.668 -0.418 RESID 100 (V): C 177.038 177.038 176.675 0.363 RESID 100 (V): CA 65.916 65.916 65.034 0.882 RESID 100 (V): CB 31.410 31.410 31.484 -0.074 RESID 100 (V): H 7.060 7.060 7.451 -0.391 RESID 101 (G): N 116.705 116.705 117.086 -0.381 RESID 101 (G): C 174.750 174.750 174.323 0.427 RESID 101 (G): CA 44.431 44.431 44.775 -0.344 RESID 101 (G): H 8.971 8.971 8.805 0.166 RESID 102 (Q): N 120.004 120.004 121.280 -1.276 RESID 102 (Q): HA 4.208 4.208 4.375 -0.167 RESID 102 (Q): C 174.994 174.994 175.312 -0.318 RESID 102 (Q): CA 56.663 56.663 55.782 0.881 RESID 102 (Q): CB 29.000 29.000 29.722 -0.722 RESID 102 (Q): H 8.120 8.120 8.229 -0.109 RESID 103 (K): N 120.534 120.534 122.543 -2.009 RESID 103 (K): HA 5.220 5.220 5.263 -0.043 RESID 103 (K): C 176.733 176.733 175.795 0.938 RESID 103 (K): CA 54.642 54.642 54.984 -0.342 RESID 103 (K): CB 34.196 34.196 35.913 -1.717 RESID 103 (K): H 8.343 8.343 8.444 -0.101 RESID 104 (M): N 119.872 119.872 119.989 -0.117 RESID 104 (M): HA 4.710 4.710 4.900 -0.190 RESID 104 (M): C 174.231 174.231 174.843 -0.612 RESID 104 (M): CA 54.276 54.276 54.590 -0.314 RESID 104 (M): CB 36.695 36.695 36.700 -0.005 RESID 104 (M): H 8.544 8.544 8.526 0.018 RESID 105 (K): N 121.148 121.148 120.419 0.729 RESID 105 (K): HA 4.370 4.370 4.513 -0.142 RESID 105 (K): C 175.517 175.517 175.029 0.488 RESID 105 (K): CA 57.000 57.000 56.433 0.567 RESID 105 (K): CB 32.851 32.851 34.162 -1.311 RESID 105 (K): H 8.330 8.330 8.615 -0.285 RESID 106 (Y): CA 59.647 59.647 58.477 1.170 RESID 106 (Y): CB 38.086 38.086 38.779 -0.693 RESID 107 (S): N 114.669 114.669 115.139 -0.470 RESID 107 (S): HA 4.507 4.507 3.804 0.703 RESID 107 (S): C 178.002 178.002 172.807 5.195 RESID 107 (S): CA 55.552 55.552 57.941 -2.389 RESID 107 (S): CB 74.790 74.790 63.543 11.247 RESID 107 (S): H 8.290 8.290 7.392 0.898 RESID 108 (I): HA 4.221 4.221 4.182 0.039 RESID 108 (I): CA 60.800 60.800 60.310 0.490 RESID 108 (I): CB 38.400 38.400 39.017 -0.617 RESID 109 (V): HA 4.130 4.130 3.408 0.722 RESID 109 (V): CA 62.670 62.670 65.724 -3.054 RESID 109 (V): CB 32.530 32.530 31.366 1.164 RESID 110 (S): HA 4.360 4.360 4.157 0.203 RESID 110 (S): C 174.079 174.079 176.508 -2.429 RESID 110 (S): CA 58.670 58.670 61.592 -2.921 RESID 110 (S): CB 63.736 63.736 62.649 1.087 RESID 110 (S): H 8.130 8.130 8.388 -0.258 RESID 111 (R): N 121.671 121.671 122.756 -1.085 RESID 111 (R): HA 4.250 4.250 4.180 0.070 RESID 111 (R): C 175.391 175.391 178.442 -3.051 RESID 111 (R): CA 56.237 56.237 58.605 -2.368 RESID 111 (R): CB 30.687 30.687 29.645 1.042 RESID 111 (R): H 8.239 8.239 7.994 0.245 RESID 112 (N): N 121.899 121.899 118.604 3.295 RESID 112 (N): HA 4.790 4.790 4.566 0.224 RESID 112 (N): C 175.526 175.526 177.520 -1.994 RESID 112 (N): CA 55.705 55.705 57.199 -1.494 RESID 112 (N): CB 38.328 38.328 38.332 -0.004 RESID 112 (N): H 8.110 8.110 8.692 -0.582 RESID 113 (C): HA 4.488 4.488 4.505 -0.017 RESID 113 (C): C 176.337 176.337 176.477 -0.140 RESID 113 (C): CA 61.609 61.609 63.145 -1.536 RESID 113 (C): CB 27.200 27.200 28.358 -1.158 RESID 113 (C): H 7.120 7.120 8.199 -1.079 RESID 114 (E): N 124.923 124.923 121.980 2.943 RESID 114 (E): HA 3.448 3.448 4.035 -0.587 RESID 114 (E): C 177.862 177.862 178.391 -0.529 RESID 114 (E): CA 58.577 58.577 59.995 -1.418 RESID 114 (E): CB 30.110 30.110 29.724 0.386 RESID 114 (E): H 7.780 7.780 8.849 -1.069 RESID 115 (H): N 119.320 119.320 119.902 -0.582 RESID 115 (H): HA 4.370 4.370 4.338 0.032 RESID 115 (H): C 177.161 177.161 176.953 0.208 RESID 115 (H): CA 58.600 58.600 59.555 -0.955 RESID 115 (H): CB 30.400 30.400 29.840 0.560 RESID 115 (H): H 8.047 8.047 8.846 -0.799 RESID 116 (F): N 117.150 117.150 120.771 -3.621 RESID 116 (F): HA 4.350 4.350 3.984 0.366 RESID 116 (F): CA 61.077 61.077 61.421 -0.344 RESID 116 (F): CB 39.700 39.700 38.861 0.839 RESID 116 (F): H 8.164 8.164 7.951 0.213 RESID 117 (V): N 108.248 108.248 114.884 -6.636 RESID 117 (V): HA 3.850 3.850 2.978 0.872 RESID 117 (V): C 177.984 177.984 177.546 0.438 RESID 117 (V): CA 64.427 64.427 65.649 -1.222 RESID 117 (V): CB 30.398 30.398 30.780 -0.382 RESID 117 (V): H 7.142 7.142 8.452 -1.310 RESID 118 (T): N 117.385 117.385 117.476 -0.091 RESID 118 (T): HA 4.030 4.030 3.944 0.086 RESID 118 (T): C 178.253 178.253 176.842 1.411 RESID 118 (T): CA 66.714 66.714 66.540 0.174 RESID 118 (T): CB 68.271 68.271 68.259 0.012 RESID 118 (T): H 8.435 8.435 8.102 0.333 RESID 119 (Q): N 121.710 121.710 120.497 1.213 RESID 119 (Q): HA 3.890 3.890 3.997 -0.107 RESID 119 (Q): CA 58.849 58.849 58.732 0.117 RESID 119 (Q): CB 27.730 27.730 27.789 -0.059 RESID 119 (Q): H 8.063 8.063 8.126 -0.063 RESID 120 (L): N 117.995 117.995 120.144 -2.149 RESID 120 (L): HA 3.840 3.840 4.050 -0.210 RESID 120 (L): C 178.351 178.351 178.629 -0.278 RESID 120 (L): CA 57.360 57.360 57.091 0.269 RESID 120 (L): CB 42.076 42.076 41.678 0.398 RESID 120 (L): H 6.858 6.858 7.490 -0.632 RESID 121 (R): N 117.193 117.193 116.482 0.711 RESID 121 (R): HA 3.920 3.920 4.108 -0.188 RESID 121 (R): C 175.330 175.330 178.204 -2.874 RESID 121 (R): CA 59.200 59.200 57.294 1.906 RESID 121 (R): CB 30.256 30.256 29.093 1.163 RESID 121 (R): H 7.650 7.650 8.286 -0.636 RESID 122 (Y): N 111.968 111.968 123.321 -11.353 RESID 122 (Y): HA 4.640 4.640 4.223 0.417 RESID 122 (Y): C 176.794 176.794 176.719 0.075 RESID 122 (Y): CA 58.577 58.577 60.713 -2.136 RESID 122 (Y): CB 39.674 39.674 38.077 1.597 RESID 122 (Y): H 8.110 8.110 7.829 0.281 RESID 123 (G): N 109.613 109.613 104.939 4.674 RESID 123 (G): C 172.370 172.370 175.454 -3.084 RESID 123 (G): CA 45.016 45.016 46.327 -1.311 RESID 123 (G): H 7.970 7.970 8.184 -0.214 RESID 124 (K): N 118.288 118.288 117.233 1.055 RESID 124 (K): HA 4.340 4.340 4.482 -0.142 RESID 124 (K): C 174.514 174.514 176.050 -1.536 RESID 124 (K): CA 55.440 55.440 55.420 0.020 RESID 124 (K): CB 33.908 33.908 34.622 -0.714 RESID 124 (K): H 7.540 7.540 7.628 -0.088 N HA C CA CB H RESID 7 (E): 1.361 -0.270 0.063 -0.149 -1.844 -0.182 RESID 8 (P): ----- 0.122 ----- -0.209 -0.229 ----- RESID 9 (K): 1.858 0.287 -0.868 0.369 -0.944 1.042 RESID 10 (P): ----- -0.886 ----- 1.137 -0.542 ----- RESID 11 (G): -2.276 ----- -2.372 -0.219 ----- 0.125 RESID 12 (D): -2.173 -0.182 0.566 -0.103 0.528 0.420 RESID 13 (L): 1.210 -0.395 0.439 0.050 -2.852 0.040 RESID 14 (I): 0.296 -0.266 -2.705 -2.347 -1.185 -0.103 RESID 15 (E): 1.488 -1.353 -1.485 -1.028 0.574 -0.609 RESID 16 (I): -1.292 -0.127 -0.366 1.802 2.944 -0.522 RESID 17 (F): -2.959 0.436 -0.635 -1.940 -2.191 -0.408 RESID 18 (R): 7.383 0.722 0.664 -3.537 1.116 -0.338 RESID 19 (L): -0.037 -0.210 -0.781 1.725 -1.546 -0.408 RESID 20 (G): 7.061 ----- -0.147 0.626 ----- 0.446 RESID 21 (Y): -4.104 0.335 -1.531 0.593 -2.304 -0.089 RESID 22 (E): -9.370 0.511 -0.458 0.235 1.681 0.432 RESID 23 (H): 5.956 0.876 -0.620 -0.656 2.914 0.484 RESID 24 (W): 4.855 0.066 -1.729 -0.418 1.205 -1.227 RESID 25 (A): 0.940 -0.791 -1.998 -0.673 -0.418 -0.081 RESID 26 (L): 1.335 0.083 0.841 0.121 -0.564 -0.218 RESID 27 (Y): -1.035 -0.067 -0.121 1.618 1.042 1.048 RESID 28 (I): -2.935 0.357 -0.454 -1.281 0.510 0.451 RESID 29 (G): ----- ----- ----- -0.390 ----- -0.718 RESID 30 (D): ----- 0.066 -51.492 0.100 0.347 ----- RESID 31 (G): 15.198 ----- 1.379 0.644 ----- 0.464 RESID 32 (Y): -1.500 -0.190 -0.342 0.623 1.581 0.730 RESID 33 (V): -4.811 0.087 0.203 -1.712 -1.201 -0.111 RESID 34 (I): -2.513 0.133 -0.767 1.319 1.216 0.095 RESID 35 (H): 1.059 -0.117 -2.098 -0.323 1.298 -0.199 RESID 36 (L): -0.015 -0.174 -2.468 0.440 -0.144 0.780 RESID 37 (A): -2.381 -0.105 -0.552 0.043 1.035 -0.551 RESID 39 (P): ----- -0.141 ----- 0.881 -1.213 ----- RESID 41 (E): ----- 0.598 ----- -0.936 3.479 ----- RESID 42 (Y): ----- 0.315 ----- ----- ----- ----- RESID 43 (P): ----- 0.208 ----- -0.162 0.672 ----- RESID 44 (G): -3.433 ----- -0.015 0.291 ----- -0.629 RESID 45 (A): 0.780 0.133 -4.031 1.328 -0.447 0.543 RESID 46 (G): 1.896 ----- 0.511 0.313 ----- -0.303 RESID 47 (S): ----- ----- 4.037 2.725 11.735 ----- RESID 48 (S): 2.487 -0.212 3.273 -6.804 5.081 -0.641 RESID 49 (S): ----- -0.032 2.274 -0.736 -0.685 ----- RESID 50 (V): 0.345 -0.234 2.579 1.501 -1.872 -0.122 RESID 51 (F): ----- -0.250 ----- 1.204 -1.763 ----- RESID 52 (S): -0.162 0.848 1.199 -1.598 1.327 0.168 RESID 53 (V): 0.078 -0.076 2.037 1.320 -1.831 0.175 RESID 54 (L): -1.116 0.058 0.437 0.015 -0.161 -0.081 RESID 55 (S): -2.619 -0.100 ----- -1.155 0.496 -0.209 RESID 56 (N): ----- 0.049 -0.238 -0.189 -0.934 ----- RESID 57 (S): -1.676 -0.071 -1.462 -0.366 0.479 -0.485 RESID 58 (A): 0.059 -0.226 -1.056 0.590 1.059 -0.347 RESID 59 (E): 0.050 -0.035 1.265 -1.111 -0.103 -0.198 RESID 60 (V): -1.597 0.074 1.580 0.068 -1.142 -0.484 RESID 61 (K): 1.529 0.124 -0.127 1.279 1.262 0.238 RESID 62 (R): -0.718 0.517 0.185 -1.306 0.162 0.137 RESID 63 (E): 0.341 0.139 -0.001 -0.023 2.260 -0.256 RESID 64 (R): 2.683 -0.704 0.080 1.208 -1.687 0.967 RESID 65 (L): 0.193 -0.288 -0.060 0.251 -0.399 0.076 RESID 66 (E): -1.205 -0.011 -0.065 0.074 0.622 0.671 RESID 67 (D): -2.196 -0.044 ----- -0.357 -0.161 -0.843 RESID 68 (V): -0.091 -0.071 -0.940 -0.845 0.590 -0.226 RESID 69 (V): -1.725 -0.222 1.452 0.171 -0.145 -0.415 RESID 70 (G): 0.156 ----- 0.415 1.375 ----- -0.594 RESID 71 (G): 3.591 ----- -0.746 0.308 ----- 0.325 RESID 72 (C): 0.961 -0.023 -1.182 1.855 -0.072 -0.226 RESID 73 (C): 0.240 0.029 -0.766 -0.572 0.524 0.395 RESID 74 (Y): 1.730 0.146 -0.637 -1.589 0.693 -0.039 RESID 75 (R): -2.226 -0.148 0.330 -0.709 -0.347 0.023 RESID 76 (V): -0.429 0.380 1.070 -0.429 -0.294 -0.249 RESID 77 (N): 0.038 0.046 -0.663 -0.813 -0.704 -0.202 RESID 78 (N): 0.684 0.720 2.147 -1.588 0.098 0.058 RESID 79 (S): 1.544 0.160 ----- 0.742 -0.315 -0.051 RESID 80 (L): 0.849 0.640 -0.470 -1.258 0.101 -0.204 RESID 81 (D): 3.775 0.555 -1.023 -0.163 -0.316 0.173 RESID 82 (H): ----- 0.001 -0.545 0.628 -0.344 ----- RESID 83 (E): 0.292 0.031 -2.302 -1.225 2.503 -0.182 RESID 84 (Y): 1.741 0.093 -2.431 -3.419 2.121 0.233 RESID 85 (Q): 1.521 -0.052 2.128 -0.034 -0.223 0.266 RESID 86 (P): ----- -0.192 1.276 -0.294 -0.737 ----- RESID 87 (R): 0.176 -0.361 ----- 2.735 -0.343 -0.118 RESID 88 (P): ----- -0.169 ----- 0.735 1.233 ----- RESID 89 (V): 0.790 -0.095 -0.511 1.527 -0.165 0.894 RESID 90 (E): -1.952 -0.065 0.916 0.406 -0.036 0.874 RESID 91 (V): -0.700 0.045 0.588 -1.348 0.348 -0.726 RESID 92 (I): 0.556 -0.773 -1.041 3.899 1.976 0.190 RESID 93 (I): -5.141 -0.071 -0.122 -1.008 -0.526 -0.108 RESID 94 (S): -0.206 0.010 0.302 -0.193 ----- -0.217 RESID 95 (S): -0.234 0.171 0.679 0.725 0.181 -0.105 RESID 96 (A): ----- -0.191 -0.030 -0.148 1.322 0.375 RESID 97 (K): -2.040 -0.194 0.192 0.700 0.176 -0.042 RESID 98 (E): -1.467 0.006 -0.576 -0.147 0.010 -0.441 RESID 99 (M): -1.843 0.156 -0.678 -2.132 -0.264 -0.518 RESID 100 (V): -0.031 -0.418 0.363 0.882 -0.074 -0.391 RESID 101 (G): -0.381 ----- 0.427 -0.344 ----- 0.166 RESID 102 (Q): -1.276 -0.167 -0.318 0.881 -0.722 -0.109 RESID 103 (K): -2.009 -0.043 0.938 -0.342 -1.717 -0.101 RESID 104 (M): -0.117 -0.190 -0.612 -0.314 -0.005 0.018 RESID 105 (K): 0.729 -0.142 0.488 0.567 -1.311 -0.285 RESID 106 (Y): ----- ----- ----- 1.170 -0.693 ----- RESID 107 (S): -0.470 0.703 5.195 -2.389 11.247 0.898 RESID 108 (I): ----- 0.039 ----- 0.490 -0.617 ----- RESID 109 (V): ----- 0.722 ----- -3.054 1.164 ----- RESID 110 (S): ----- 0.203 -2.429 -2.921 1.087 -0.258 RESID 111 (R): -1.085 0.070 -3.051 -2.368 1.042 0.245 RESID 112 (N): 3.295 0.224 -1.994 -1.494 -0.004 -0.582 RESID 113 (C): ----- -0.017 -0.140 -1.536 -1.158 -1.079 RESID 114 (E): 2.943 -0.587 -0.529 -1.418 0.386 -1.069 RESID 115 (H): -0.582 0.032 0.208 -0.955 0.560 -0.799 RESID 116 (F): -3.621 0.366 ----- -0.344 0.839 0.213 RESID 117 (V): -6.636 0.872 0.438 -1.222 -0.382 -1.310 RESID 118 (T): -0.091 0.086 1.411 0.174 0.012 0.333 RESID 119 (Q): 1.213 -0.107 ----- 0.117 -0.059 -0.063 RESID 120 (L): -2.149 -0.210 -0.278 0.269 0.398 -0.632 RESID 121 (R): 0.711 -0.188 -2.874 1.906 1.163 -0.636 RESID 122 (Y): -11.353 0.417 0.075 -2.136 1.597 0.281 RESID 123 (G): 4.674 ----- -3.084 -1.311 ----- -0.214 RESID 124 (K): 1.055 -0.142 -1.536 0.020 -0.714 -0.088 DATA CS_STAT_INFO N RMS: 3.186 ppm Count: 95 Average Difference: 0.066 +/- 3.203 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 122 Average Difference: -0.059 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 5.410 ppm Count: 98 Average Difference: 0.693 +/- 5.393 ppm DATA CS_STAT_INFO CA RMS: 1.414 ppm Count: 116 Average Difference: 0.202 +/- 1.405 ppm DATA CS_STAT_INFO CB RMS: 2.021 ppm Count: 105 Average Difference: -0.354 +/- 1.999 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 99 Average Difference: 0.072 +/- 0.486 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 6 (Q): HA 4.299 4.299 4.174 0.125 RESID 6 (Q): CA 55.174 55.174 55.454 -0.280 RESID 6 (Q): CB 29.776 29.776 27.484 2.292 RESID 7 (E): N 124.232 124.232 123.542 0.690 RESID 7 (E): HA 4.497 4.497 4.642 -0.145 RESID 7 (E): C 174.079 174.079 174.234 -0.155 RESID 7 (E): CA 53.950 53.950 52.113 1.837 RESID 7 (E): CB 29.912 29.912 31.874 -1.962 RESID 7 (E): H 8.346 8.346 7.432 0.914 RESID 8 (P): HA 4.360 4.360 4.508 -0.148 RESID 8 (P): CA 62.398 62.398 62.687 -0.289 RESID 8 (P): CB 31.400 31.400 32.687 -1.287 RESID 9 (K): N 122.291 122.291 118.364 3.927 RESID 9 (K): HA 4.886 4.886 4.112 0.774 RESID 9 (K): C 174.180 174.180 173.505 0.675 RESID 9 (K): CA 53.070 53.070 53.332 -0.262 RESID 9 (K): CB 32.224 32.224 32.453 -0.229 RESID 9 (K): H 9.360 9.360 7.514 1.846 RESID 10 (P): HA 3.910 3.910 4.773 -0.863 RESID 10 (P): CA 64.534 64.534 63.591 0.943 RESID 10 (P): CB 31.263 31.263 31.777 -0.514 RESID 11 (G): N 112.911 112.911 114.776 -1.865 RESID 11 (G): C 172.156 172.156 174.484 -2.328 RESID 11 (G): CA 44.963 44.963 45.135 -0.172 RESID 11 (G): H 9.370 9.370 9.180 0.190 RESID 12 (D): N 120.534 120.534 121.600 -1.066 RESID 12 (D): HA 4.870 4.870 4.880 -0.010 RESID 12 (D): C 175.879 175.879 175.243 0.636 RESID 12 (D): CA 55.120 55.120 54.660 0.460 RESID 12 (D): CB 42.845 42.845 42.475 0.370 RESID 12 (D): H 8.280 8.280 7.590 0.690 RESID 13 (L): N 119.585 119.585 121.409 -1.824 RESID 13 (L): HA 4.968 4.968 5.113 -0.145 RESID 13 (L): C 176.156 176.156 176.446 -0.290 RESID 13 (L): CA 53.900 53.900 54.081 -0.181 RESID 13 (L): CB 41.246 41.246 42.443 -1.197 RESID 13 (L): H 9.084 9.084 8.027 1.057 RESID 14 (I): N 121.397 121.397 125.116 -3.719 RESID 14 (I): HA 4.610 4.610 4.865 -0.255 RESID 14 (I): C 172.370 172.370 175.807 -3.437 RESID 14 (I): CA 57.992 57.992 60.529 -2.537 RESID 14 (I): CB 39.097 39.097 38.882 0.215 RESID 14 (I): H 9.220 9.220 9.462 -0.242 RESID 15 (E): N 129.258 129.258 127.760 1.498 RESID 15 (E): HA 3.246 3.246 4.731 -1.485 RESID 15 (E): C 173.896 173.896 175.560 -1.664 RESID 15 (E): CA 54.323 54.323 55.676 -1.353 RESID 15 (E): CB 31.698 31.698 30.871 0.827 RESID 15 (E): H 8.630 8.630 9.212 -0.582 RESID 16 (I): N 125.034 125.034 123.648 1.386 RESID 16 (I): HA 4.120 4.120 4.668 -0.548 RESID 16 (I): C 175.452 175.452 174.879 0.573 RESID 16 (I): CA 60.500 60.500 60.035 0.465 RESID 16 (I): CB 40.200 40.200 41.921 -1.721 RESID 16 (I): H 8.568 8.568 9.187 -0.619 RESID 17 (F): N 126.755 126.755 129.214 -2.459 RESID 17 (F): HA 4.510 4.510 4.827 -0.317 RESID 17 (F): C 175.487 175.487 174.916 0.571 RESID 17 (F): CA 58.939 58.939 56.821 2.118 RESID 17 (F): CB 37.610 37.610 37.977 -0.367 RESID 17 (F): H 8.505 8.505 9.064 -0.559 RESID 18 (R): N 124.386 124.386 123.451 0.935 RESID 18 (R): HA 4.630 4.630 3.868 0.762 RESID 18 (R): C 175.244 175.244 176.324 -1.080 RESID 18 (R): CA 54.482 54.482 58.049 -3.567 RESID 18 (R): CB 30.206 30.206 30.177 0.029 RESID 18 (R): H 7.699 7.699 8.111 -0.412 RESID 19 (L): N 121.271 121.271 110.379 10.892 RESID 19 (L): HA 4.440 4.440 4.516 -0.076 RESID 19 (L): C 176.337 176.337 175.996 0.341 RESID 19 (L): CA 56.400 56.400 53.667 2.733 RESID 19 (L): CB 40.296 40.296 41.076 -0.780 RESID 19 (L): H 8.158 8.158 7.058 1.100 RESID 20 (G): N 115.594 115.594 107.984 7.610 RESID 20 (G): C 173.438 173.438 173.354 0.084 RESID 20 (G): CA 45.870 45.870 45.426 0.444 RESID 20 (G): H 8.679 8.679 7.277 1.402 RESID 21 (Y): N 115.815 115.815 119.054 -3.239 RESID 21 (Y): HA 4.760 4.760 4.790 -0.030 RESID 21 (Y): C 171.973 171.973 173.549 -1.576 RESID 21 (Y): CA 56.800 56.800 55.019 1.781 RESID 21 (Y): CB 38.520 38.520 40.572 -2.052 RESID 21 (Y): H 7.430 7.430 7.252 0.178 RESID 22 (E): N 116.614 116.614 123.439 -6.825 RESID 22 (E): HA 5.170 5.170 4.657 0.513 RESID 22 (E): C 175.269 175.269 174.975 0.294 RESID 22 (E): CA 56.190 56.190 55.489 0.701 RESID 22 (E): CB 32.082 32.082 29.899 2.183 RESID 22 (E): H 8.240 8.240 7.246 0.994 RESID 23 (H): N 122.075 122.075 122.924 -0.849 RESID 23 (H): HA 5.580 5.580 4.793 0.787 RESID 23 (H): C 172.584 172.584 174.760 -2.176 RESID 23 (H): CA 54.300 54.300 54.431 -0.131 RESID 23 (H): CB 34.388 34.388 33.394 0.994 RESID 23 (H): H 8.945 8.945 8.833 0.112 RESID 24 (W): N 124.449 124.449 121.679 2.770 RESID 24 (W): HA 5.690 5.690 5.428 0.262 RESID 24 (W): C 174.597 174.597 175.642 -1.045 RESID 24 (W): CA 55.705 55.705 56.723 -1.018 RESID 24 (W): CB 33.377 33.377 31.463 1.914 RESID 24 (W): H 6.819 6.819 8.302 -1.483 RESID 25 (A): N 121.132 121.132 121.500 -0.368 RESID 25 (A): HA 4.876 4.876 5.746 -0.870 RESID 25 (A): C 173.041 173.041 175.141 -2.100 RESID 25 (A): CA 50.281 50.281 50.808 -0.527 RESID 25 (A): CB 22.953 22.953 23.358 -0.406 RESID 25 (A): H 9.340 9.340 9.549 -0.209 RESID 26 (L): N 122.445 122.445 123.094 -0.649 RESID 26 (L): HA 5.260 5.260 5.391 -0.131 RESID 26 (L): C 175.848 175.848 175.562 0.286 RESID 26 (L): CA 53.365 53.365 52.508 0.857 RESID 26 (L): CB 45.343 45.343 45.159 0.184 RESID 26 (L): H 8.850 8.850 9.032 -0.182 RESID 27 (Y): N 127.978 127.978 129.247 -1.269 RESID 27 (Y): HA 4.770 4.770 4.727 0.043 RESID 27 (Y): C 175.848 175.848 175.854 -0.006 RESID 27 (Y): CA 59.641 59.641 58.647 0.994 RESID 27 (Y): CB 38.670 38.670 37.831 0.839 RESID 27 (Y): H 9.747 9.747 8.419 1.328 RESID 28 (I): N 119.679 119.679 123.153 -3.474 RESID 28 (I): HA 4.557 4.557 4.437 0.120 RESID 28 (I): C 174.750 174.750 175.287 -0.537 RESID 28 (I): CA 60.519 60.519 61.395 -0.876 RESID 28 (I): CB 38.900 38.900 38.825 0.075 RESID 28 (I): H 8.207 8.207 8.009 0.198 RESID 29 (G): CA 44.000 44.000 44.694 -0.694 RESID 29 (G): H 6.600 6.600 7.401 -0.801 RESID 30 (D): HA 4.433 4.433 4.486 -0.053 RESID 30 (D): C 124.898 124.898 177.421 -52.523 RESID 30 (D): CA 55.640 55.640 55.149 0.491 RESID 30 (D): CB 40.253 40.253 39.916 0.337 RESID 31 (G): N 124.953 124.953 112.458 12.495 RESID 31 (G): C 174.597 174.597 173.142 1.455 RESID 31 (G): CA 45.538 45.538 44.938 0.600 RESID 31 (G): H 8.123 8.123 7.830 0.293 RESID 32 (Y): N 120.143 120.143 120.997 -0.854 RESID 32 (Y): HA 4.930 4.930 5.037 -0.107 RESID 32 (Y): C 174.689 174.689 174.894 -0.205 RESID 32 (Y): CA 58.737 58.737 57.947 0.790 RESID 32 (Y): CB 42.026 42.026 40.900 1.126 RESID 32 (Y): H 7.840 7.840 7.503 0.337 RESID 33 (V): N 110.190 110.190 115.335 -5.145 RESID 33 (V): HA 5.460 5.460 5.302 0.158 RESID 33 (V): C 174.689 174.689 174.483 0.206 RESID 33 (V): CA 57.301 57.301 59.056 -1.756 RESID 33 (V): CB 35.157 35.157 36.243 -1.086 RESID 33 (V): H 9.250 9.250 9.319 -0.069 RESID 34 (I): N 119.366 119.366 122.353 -2.987 RESID 34 (I): HA 5.576 5.576 5.409 0.167 RESID 34 (I): C 174.666 174.666 175.591 -0.925 RESID 34 (I): CA 60.173 60.173 58.973 1.200 RESID 34 (I): CB 41.065 41.065 39.021 2.044 RESID 34 (I): H 9.086 9.086 8.851 0.235 RESID 35 (H): N 123.066 123.066 122.237 0.829 RESID 35 (H): HA 5.150 5.150 5.402 -0.253 RESID 35 (H): C 170.661 170.661 172.636 -1.975 RESID 35 (H): CA 54.110 54.110 54.280 -0.170 RESID 35 (H): CB 34.940 34.940 33.277 1.663 RESID 35 (H): H 9.120 9.120 9.293 -0.173 RESID 36 (L): N 123.412 123.412 122.743 0.669 RESID 36 (L): HA 4.130 4.130 4.630 -0.500 RESID 36 (L): C 172.919 172.919 174.796 -1.877 RESID 36 (L): CA 53.844 53.844 53.197 0.647 RESID 36 (L): CB 41.876 41.876 44.377 -2.501 RESID 36 (L): H 8.970 8.970 7.892 1.078 RESID 37 (A): N 129.220 129.220 129.921 -0.701 RESID 37 (A): HA 4.380 4.380 4.772 -0.392 RESID 37 (A): C 174.536 174.536 175.025 -0.489 RESID 37 (A): CA 49.536 49.536 49.752 -0.216 RESID 37 (A): CB 19.500 19.500 18.594 0.906 RESID 37 (A): H 8.106 8.106 9.002 -0.896 RESID 39 (P): HA 4.390 4.390 4.489 -0.099 RESID 39 (P): CA 63.000 63.000 64.025 -1.025 RESID 39 (P): CB 32.000 32.000 32.022 -0.022 RESID 41 (E): HA 4.270 4.270 4.441 -0.171 RESID 41 (E): CA 56.245 56.245 55.671 0.574 RESID 41 (E): CB 30.514 30.514 28.697 1.817 RESID 42 (Y): HA 4.799 4.799 4.186 0.613 RESID 43 (P): HA 4.420 4.420 4.069 0.351 RESID 43 (P): CA 63.480 63.480 63.474 0.006 RESID 43 (P): CB 31.800 31.800 31.822 -0.022 RESID 44 (G): N 109.025 109.025 107.529 1.496 RESID 44 (G): C 173.926 173.926 173.728 0.198 RESID 44 (G): CA 45.069 45.069 44.650 0.419 RESID 44 (G): H 8.020 8.020 7.701 0.319 RESID 45 (A): N 123.500 123.500 127.934 -4.434 RESID 45 (A): HA 4.327 4.327 4.702 -0.375 RESID 45 (A): C 173.962 173.962 179.126 -5.164 RESID 45 (A): CA 52.800 52.800 52.164 0.636 RESID 45 (A): CB 19.470 19.470 19.465 0.005 RESID 45 (A): H 8.100 8.100 8.514 -0.414 RESID 46 (G): N 108.126 108.126 113.816 -5.690 RESID 46 (G): C 174.292 174.292 176.285 -1.993 RESID 46 (G): CA 45.293 45.293 46.817 -1.524 RESID 46 (G): H 8.420 8.420 9.119 -0.699 RESID 47 (S): C 178.417 178.417 175.648 2.769 RESID 47 (S): CA 59.694 59.694 60.388 -0.694 RESID 47 (S): CB 75.808 75.808 63.027 12.781 RESID 48 (S): N 117.944 117.944 114.672 3.272 RESID 48 (S): HA 4.267 4.267 4.609 -0.342 RESID 48 (S): C 178.417 178.417 174.995 3.422 RESID 48 (S): CA 53.259 53.259 58.712 -5.453 RESID 48 (S): CB 68.612 68.612 63.265 5.347 RESID 48 (S): H 8.074 8.074 8.048 0.026 RESID 49 (S): HA 4.456 4.456 4.106 0.350 RESID 49 (S): C 174.628 174.628 174.111 0.517 RESID 49 (S): CA 58.530 58.530 61.444 -2.914 RESID 49 (S): CB 63.582 63.582 61.852 1.730 RESID 50 (V): N 120.507 120.507 121.674 -1.167 RESID 50 (V): HA 4.059 4.059 4.051 0.008 RESID 50 (V): C 175.818 175.818 175.790 0.028 RESID 50 (V): CA 62.700 62.700 62.601 0.099 RESID 50 (V): CB 32.416 32.416 32.362 0.054 RESID 50 (V): H 7.924 7.924 7.653 0.271 RESID 51 (F): HA 4.630 4.630 4.910 -0.280 RESID 51 (F): CA 57.939 57.939 58.139 -0.200 RESID 51 (F): CB 39.470 39.470 38.486 0.984 RESID 52 (S): N 116.798 116.798 117.962 -1.164 RESID 52 (S): HA 4.436 4.436 4.244 0.192 RESID 52 (S): C 174.445 174.445 173.908 0.537 RESID 52 (S): CA 58.311 58.311 58.853 -0.542 RESID 52 (S): CB 63.889 63.889 63.098 0.791 RESID 52 (S): H 8.029 8.029 7.887 0.142 RESID 53 (V): N 120.917 120.917 119.141 1.776 RESID 53 (V): HA 4.093 4.093 3.796 0.297 RESID 53 (V): C 176.184 176.184 175.100 1.084 RESID 53 (V): CA 62.725 62.725 62.986 -0.261 RESID 53 (V): CB 32.416 32.416 31.463 0.953 RESID 53 (V): H 8.013 8.013 7.507 0.506 RESID 54 (L): N 123.756 123.756 126.790 -3.034 RESID 54 (L): HA 4.380 4.380 4.514 -0.134 RESID 54 (L): C 177.313 177.313 176.732 0.581 RESID 54 (L): CA 55.287 55.287 55.428 -0.141 RESID 54 (L): CB 42.172 42.172 43.010 -0.838 RESID 54 (L): H 8.118 8.118 9.168 -1.050 RESID 55 (S): N 115.595 115.595 115.109 0.486 RESID 55 (S): HA 4.467 4.467 4.079 0.388 RESID 55 (S): CA 58.365 58.365 58.387 -0.022 RESID 55 (S): CB 63.793 63.793 61.974 1.819 RESID 55 (S): H 8.113 8.113 8.903 -0.790 RESID 56 (N): HA 4.900 4.900 4.717 0.183 RESID 56 (N): C 174.781 174.781 175.000 -0.219 RESID 56 (N): CA 52.900 52.900 53.138 -0.238 RESID 56 (N): CB 39.200 39.200 39.605 -0.405 RESID 57 (S): N 115.099 115.099 114.882 0.217 RESID 57 (S): HA 4.710 4.710 4.338 0.372 RESID 57 (S): C 172.919 172.919 174.676 -1.757 RESID 57 (S): CA 58.311 58.311 58.411 -0.100 RESID 57 (S): CB 64.754 64.754 64.074 0.680 RESID 57 (S): H 8.090 8.090 8.214 -0.124 RESID 58 (A): N 125.210 125.210 125.149 0.061 RESID 58 (A): HA 4.513 4.513 4.480 0.033 RESID 58 (A): C 174.658 174.658 175.815 -1.157 RESID 58 (A): CA 51.079 51.079 51.883 -0.804 RESID 58 (A): CB 22.377 22.377 20.035 2.342 RESID 58 (A): H 8.550 8.550 8.763 -0.213 RESID 59 (E): N 120.283 120.283 121.214 -0.931 RESID 59 (E): HA 5.033 5.033 5.226 -0.193 RESID 59 (E): C 176.123 176.123 175.257 0.866 RESID 59 (E): CA 53.884 53.884 54.613 -0.729 RESID 59 (E): CB 34.292 34.292 34.096 0.196 RESID 59 (E): H 8.145 8.145 8.324 -0.179 RESID 60 (V): N 125.217 125.217 126.713 -1.496 RESID 60 (V): HA 4.330 4.330 4.285 0.045 RESID 60 (V): C 176.733 176.733 175.547 1.186 RESID 60 (V): CA 62.678 62.678 62.213 0.465 RESID 60 (V): CB 30.670 30.670 31.376 -0.706 RESID 60 (V): H 8.509 8.509 9.002 -0.493 RESID 61 (K): N 129.209 129.209 128.133 1.076 RESID 61 (K): HA 4.900 4.900 4.689 0.211 RESID 61 (K): C 174.109 174.109 174.217 -0.108 RESID 61 (K): CA 55.392 55.392 54.048 1.344 RESID 61 (K): CB 37.944 37.944 36.563 1.381 RESID 61 (K): H 9.070 9.070 8.935 0.135 RESID 62 (R): N 123.674 123.674 122.693 0.981 RESID 62 (R): HA 5.690 5.690 5.341 0.349 RESID 62 (R): C 175.757 175.757 175.698 0.059 RESID 62 (R): CA 54.323 54.323 55.103 -0.780 RESID 62 (R): CB 32.082 32.082 32.620 -0.538 RESID 62 (R): H 8.811 8.811 8.592 0.219 RESID 63 (E): N 124.876 124.876 125.704 -0.828 RESID 63 (E): HA 4.990 4.990 4.641 0.349 RESID 63 (E): C 174.536 174.536 174.116 0.420 RESID 63 (E): CA 54.754 54.754 55.107 -0.353 RESID 63 (E): CB 36.983 36.983 33.318 3.665 RESID 63 (E): H 8.985 8.985 9.174 -0.189 RESID 64 (R): N 121.803 121.803 121.127 0.676 RESID 64 (R): HA 3.937 3.937 4.370 -0.433 RESID 64 (R): C 177.801 177.801 177.402 0.399 RESID 64 (R): CA 56.822 56.822 55.893 0.929 RESID 64 (R): CB 29.488 29.488 30.436 -0.947 RESID 64 (R): H 9.280 9.280 8.607 0.673 RESID 65 (L): N 124.627 124.627 125.799 -1.172 RESID 65 (L): HA 3.560 3.560 3.756 -0.196 RESID 65 (L): C 177.649 177.649 177.600 0.049 RESID 65 (L): CA 58.950 58.950 58.605 0.345 RESID 65 (L): CB 41.595 41.595 41.879 -0.284 RESID 65 (L): H 8.840 8.840 8.621 0.219 RESID 66 (E): N 115.380 115.380 115.960 -0.580 RESID 66 (E): HA 3.840 3.840 3.832 0.008 RESID 66 (E): C 178.534 178.534 178.169 0.365 RESID 66 (E): CA 59.481 59.481 59.145 0.336 RESID 66 (E): CB 29.103 29.103 28.443 0.660 RESID 66 (E): H 9.411 9.411 8.714 0.697 RESID 67 (D): N 118.581 118.581 120.478 -1.897 RESID 67 (D): HA 4.460 4.460 4.517 -0.057 RESID 67 (D): CA 56.503 56.503 56.824 -0.321 RESID 67 (D): CB 40.592 40.592 41.317 -0.725 RESID 67 (D): H 6.829 6.829 7.600 -0.771 RESID 68 (V): N 119.976 119.976 120.719 -0.743 RESID 68 (V): HA 3.640 3.640 3.494 0.146 RESID 68 (V): C 177.618 177.618 178.436 -0.818 RESID 68 (V): CA 65.070 65.070 66.340 -1.270 RESID 68 (V): CB 32.082 32.082 31.677 0.405 RESID 68 (V): H 7.410 7.410 8.086 -0.676 RESID 69 (V): N 116.944 116.944 117.465 -0.521 RESID 69 (V): HA 3.520 3.520 3.722 -0.202 RESID 69 (V): C 178.412 178.412 176.780 1.632 RESID 69 (V): CA 65.337 65.337 64.444 0.893 RESID 69 (V): CB 32.036 32.036 31.854 0.182 RESID 69 (V): H 8.270 8.270 8.395 -0.125 RESID 70 (G): N 107.728 107.728 108.250 -0.522 RESID 70 (G): C 175.604 175.604 175.246 0.358 RESID 70 (G): CA 47.409 47.409 46.495 0.915 RESID 70 (G): H 7.410 7.410 7.898 -0.488 RESID 71 (G): N 110.879 110.879 110.530 0.349 RESID 71 (G): C 174.597 174.597 174.968 -0.371 RESID 71 (G): CA 45.176 45.176 44.562 0.614 RESID 71 (G): H 8.850 8.850 8.548 0.302 RESID 72 (C): N 118.581 118.581 118.256 0.325 RESID 72 (C): HA 4.510 4.510 4.543 -0.033 RESID 72 (C): C 174.262 174.262 174.855 -0.593 RESID 72 (C): CA 60.013 60.013 58.799 1.214 RESID 72 (C): CB 29.295 29.295 29.832 -0.537 RESID 72 (C): H 7.643 7.643 7.809 -0.166 RESID 73 (C): N 120.200 120.200 120.957 -0.757 RESID 73 (C): HA 4.534 4.534 4.759 -0.225 RESID 73 (C): C 173.377 173.377 173.733 -0.356 RESID 73 (C): CA 59.588 59.588 59.905 -0.317 RESID 73 (C): CB 28.046 28.046 28.312 -0.266 RESID 73 (C): H 9.000 9.000 8.841 0.159 RESID 74 (Y): N 119.073 119.073 118.258 0.815 RESID 74 (Y): HA 5.590 5.590 5.504 0.086 RESID 74 (Y): C 173.177 173.177 173.498 -0.321 RESID 74 (Y): CA 55.286 55.286 56.116 -0.830 RESID 74 (Y): CB 41.876 41.876 42.129 -0.253 RESID 74 (Y): H 8.145 8.145 8.059 0.086 RESID 75 (R): N 115.555 115.555 116.874 -1.319 RESID 75 (R): HA 4.630 4.630 4.457 0.173 RESID 75 (R): C 174.323 174.323 173.412 0.911 RESID 75 (R): CA 53.850 53.850 54.939 -1.089 RESID 75 (R): CB 33.100 33.100 33.354 -0.254 RESID 75 (R): H 9.010 9.010 9.198 -0.188 RESID 76 (V): N 123.081 123.081 120.303 2.778 RESID 76 (V): HA 4.559 4.559 5.182 -0.623 RESID 76 (V): C 176.794 176.794 175.004 1.790 RESID 76 (V): CA 62.885 62.885 60.944 1.941 RESID 76 (V): CB 32.178 32.178 33.369 -1.191 RESID 76 (V): H 8.516 8.516 8.908 -0.392 RESID 77 (N): N 125.850 125.850 126.319 -0.469 RESID 77 (N): HA 4.870 4.870 5.009 -0.139 RESID 77 (N): C 173.420 173.420 173.543 -0.123 RESID 77 (N): CA 52.036 52.036 52.958 -0.922 RESID 77 (N): CB 38.520 38.520 41.275 -2.755 RESID 77 (N): H 8.830 8.830 9.243 -0.413 RESID 78 (N): N 124.122 124.122 123.138 0.984 RESID 78 (N): HA 5.340 5.340 5.075 0.265 RESID 78 (N): C 178.320 178.320 176.076 2.244 RESID 78 (N): CA 51.974 51.974 52.957 -0.983 RESID 78 (N): CB 37.070 37.070 39.191 -2.121 RESID 78 (N): H 8.674 8.674 8.757 -0.083 RESID 79 (S): N 117.790 117.790 116.184 1.606 RESID 79 (S): HA 4.130 4.130 4.148 -0.018 RESID 79 (S): CA 62.100 62.100 61.880 0.220 RESID 79 (S): CB 63.000 63.000 63.339 -0.339 RESID 79 (S): H 8.120 8.120 8.337 -0.217 RESID 80 (L): N 121.409 121.409 121.794 -0.385 RESID 80 (L): HA 4.470 4.470 4.243 0.227 RESID 80 (L): C 177.679 177.679 178.471 -0.792 RESID 80 (L): CA 55.759 55.759 57.030 -1.271 RESID 80 (L): CB 41.500 41.500 41.916 -0.416 RESID 80 (L): H 7.995 7.995 7.971 0.024 RESID 81 (D): N 121.703 121.703 119.121 2.582 RESID 81 (D): HA 5.126 5.126 4.403 0.723 RESID 81 (D): C 176.794 176.794 178.364 -1.570 RESID 81 (D): CA 56.400 56.400 58.094 -1.694 RESID 81 (D): CB 40.250 40.250 40.085 0.165 RESID 81 (D): H 8.343 8.343 8.526 -0.183 RESID 82 (H): HA 4.460 4.460 4.314 0.146 RESID 82 (H): C 175.269 175.269 176.765 -1.496 RESID 82 (H): CA 57.900 57.900 58.507 -0.607 RESID 82 (H): CB 29.766 29.766 29.679 0.087 RESID 83 (E): N 118.678 118.678 117.491 1.187 RESID 83 (E): HA 4.160 4.160 3.918 0.242 RESID 83 (E): C 174.903 174.903 176.391 -1.488 RESID 83 (E): CA 56.800 56.800 57.490 -0.690 RESID 83 (E): CB 32.563 32.563 29.980 2.583 RESID 83 (E): H 7.480 7.480 7.705 -0.225 RESID 84 (Y): N 119.069 119.069 113.091 5.978 RESID 84 (Y): HA 4.730 4.730 4.762 -0.032 RESID 84 (Y): C 173.346 173.346 174.916 -1.570 RESID 84 (Y): CA 55.095 55.095 57.628 -2.533 RESID 84 (Y): CB 41.449 41.449 39.775 1.674 RESID 84 (Y): H 8.207 8.207 7.711 0.496 RESID 85 (Q): N 119.850 119.850 121.266 -1.416 RESID 85 (Q): HA 4.792 4.792 4.873 -0.081 RESID 85 (Q): C 175.238 175.238 173.872 1.366 RESID 85 (Q): CA 53.100 53.100 53.695 -0.595 RESID 85 (Q): CB 29.488 29.488 30.401 -0.913 RESID 85 (Q): H 8.388 8.388 8.252 0.136 RESID 86 (P): HA 4.440 4.440 4.395 0.045 RESID 86 (P): C 176.916 176.916 176.689 0.227 RESID 86 (P): CA 62.600 62.600 63.733 -1.133 RESID 86 (P): CB 31.648 31.648 32.133 -0.485 RESID 87 (R): N 120.985 120.985 119.826 1.159 RESID 87 (R): HA 4.410 4.410 4.209 0.201 RESID 87 (R): CA 55.600 55.600 55.602 -0.003 RESID 87 (R): CB 30.670 30.670 28.426 2.244 RESID 87 (R): H 8.271 8.271 8.485 -0.214 RESID 88 (P): HA 4.470 4.470 4.517 -0.047 RESID 88 (P): CA 63.200 63.200 62.436 0.764 RESID 88 (P): CB 32.270 32.270 32.517 -0.247 RESID 89 (V): N 125.533 125.533 126.112 -0.579 RESID 89 (V): HA 3.490 3.490 3.560 -0.070 RESID 89 (V): C 176.733 176.733 177.994 -1.261 RESID 89 (V): CA 67.473 67.473 66.594 0.879 RESID 89 (V): CB 31.700 31.700 32.025 -0.325 RESID 89 (V): H 8.708 8.708 8.503 0.205 RESID 90 (E): N 117.208 117.208 118.817 -1.609 RESID 90 (E): HA 4.010 4.010 4.101 -0.091 RESID 90 (E): C 179.510 179.510 178.936 0.574 RESID 90 (E): CA 59.800 59.800 59.326 0.474 RESID 90 (E): CB 28.719 28.719 28.849 -0.130 RESID 90 (E): H 9.360 9.360 8.928 0.432 RESID 91 (V): N 119.850 119.850 120.583 -0.733 RESID 91 (V): HA 3.840 3.840 3.758 0.082 RESID 91 (V): C 178.381 178.381 177.983 0.398 RESID 91 (V): CA 64.906 64.906 66.047 -1.141 RESID 91 (V): CB 31.890 31.890 31.521 0.368 RESID 91 (V): H 7.137 7.137 7.621 -0.484 RESID 92 (I): N 122.443 122.443 120.303 2.140 RESID 92 (I): HA 3.300 3.300 3.975 -0.675 RESID 92 (I): C 177.766 177.766 178.871 -1.105 RESID 92 (I): CA 66.448 66.448 61.746 4.702 RESID 92 (I): CB 38.663 38.663 36.926 1.737 RESID 92 (I): H 8.010 8.010 7.213 0.797 RESID 93 (I): N 115.255 115.255 121.474 -6.219 RESID 93 (I): HA 3.514 3.514 3.586 -0.072 RESID 93 (I): C 177.984 177.984 178.114 -0.130 RESID 93 (I): CA 64.959 64.959 66.288 -1.329 RESID 93 (I): CB 36.933 36.933 37.429 -0.496 RESID 93 (I): H 8.310 8.310 8.608 -0.298 RESID 94 (S): N 115.268 115.268 116.203 -0.935 RESID 94 (S): HA 4.120 4.120 4.158 -0.038 RESID 94 (S): C 176.886 176.886 176.680 0.206 RESID 94 (S): CA 62.300 62.300 62.406 -0.106 RESID 94 (S): H 7.929 7.929 8.349 -0.420 RESID 95 (S): N 117.795 117.795 118.948 -1.153 RESID 95 (S): HA 4.218 4.218 4.184 0.034 RESID 95 (S): C 176.886 176.886 176.187 0.699 RESID 95 (S): CA 62.100 62.100 62.238 -0.138 RESID 95 (S): CB 63.000 63.000 63.044 -0.044 RESID 95 (S): H 8.160 8.160 8.073 0.087 RESID 96 (A): HA 3.900 3.900 4.088 -0.188 RESID 96 (A): C 179.510 179.510 179.370 0.140 RESID 96 (A): CA 55.120 55.120 55.265 -0.145 RESID 96 (A): CB 19.686 19.686 18.388 1.298 RESID 96 (A): H 8.106 8.106 8.413 -0.307 RESID 97 (K): N 115.846 115.846 117.848 -2.002 RESID 97 (K): HA 3.800 3.800 4.089 -0.289 RESID 97 (K): C 179.711 179.711 178.579 1.132 RESID 97 (K): CA 60.226 60.226 58.808 1.418 RESID 97 (K): CB 32.563 32.563 32.345 0.218 RESID 97 (K): H 8.240 8.240 8.122 0.118 RESID 98 (E): N 117.018 117.018 118.530 -1.512 RESID 98 (E): HA 4.140 4.140 4.197 -0.057 RESID 98 (E): C 177.313 177.313 178.059 -0.746 RESID 98 (E): CA 58.099 58.099 58.231 -0.132 RESID 98 (E): CB 29.918 29.918 30.064 -0.146 RESID 98 (E): H 7.500 7.500 7.769 -0.269 RESID 99 (M): N 114.669 114.669 118.028 -3.359 RESID 99 (M): HA 4.520 4.520 4.413 0.107 RESID 99 (M): C 175.909 175.909 176.995 -1.086 RESID 99 (M): CA 55.049 55.049 55.931 -0.882 RESID 99 (M): CB 33.716 33.716 32.910 0.806 RESID 99 (M): H 7.380 7.380 8.331 -0.951 RESID 100 (V): N 119.167 119.167 119.401 -0.234 RESID 100 (V): HA 3.250 3.250 3.686 -0.436 RESID 100 (V): C 177.038 177.038 176.430 0.608 RESID 100 (V): CA 65.916 65.916 65.114 0.802 RESID 100 (V): CB 31.410 31.410 31.587 -0.177 RESID 100 (V): H 7.060 7.060 8.038 -0.978 RESID 101 (G): N 116.705 116.705 116.597 0.108 RESID 101 (G): C 174.750 174.750 175.030 -0.280 RESID 101 (G): CA 44.431 44.431 44.797 -0.366 RESID 101 (G): H 8.971 8.971 8.246 0.725 RESID 102 (Q): N 120.004 120.004 120.406 -0.402 RESID 102 (Q): HA 4.208 4.208 4.213 -0.005 RESID 102 (Q): C 174.994 174.994 174.606 0.388 RESID 102 (Q): CA 56.663 56.663 56.708 -0.045 RESID 102 (Q): CB 29.000 29.000 29.909 -0.909 RESID 102 (Q): H 8.120 8.120 7.967 0.153 RESID 103 (K): N 120.534 120.534 122.067 -1.533 RESID 103 (K): HA 5.220 5.220 5.279 -0.059 RESID 103 (K): C 176.733 176.733 175.428 1.305 RESID 103 (K): CA 54.642 54.642 55.116 -0.474 RESID 103 (K): CB 34.196 34.196 35.459 -1.263 RESID 103 (K): H 8.343 8.343 8.514 -0.171 RESID 104 (M): N 119.872 119.872 120.853 -0.981 RESID 104 (M): HA 4.710 4.710 4.491 0.219 RESID 104 (M): C 174.231 174.231 174.688 -0.457 RESID 104 (M): CA 54.276 54.276 54.864 -0.588 RESID 104 (M): CB 36.695 36.695 37.170 -0.475 RESID 104 (M): H 8.544 8.544 8.613 -0.069 RESID 105 (K): N 121.148 121.148 121.648 -0.500 RESID 105 (K): HA 4.370 4.370 4.394 -0.024 RESID 105 (K): C 175.517 175.517 175.835 -0.318 RESID 105 (K): CA 57.000 57.000 56.769 0.231 RESID 105 (K): CB 32.851 32.851 32.833 0.018 RESID 105 (K): H 8.330 8.330 7.780 0.550 RESID 106 (Y): CA 59.647 59.647 59.026 0.621 RESID 106 (Y): CB 38.086 38.086 38.435 -0.349 RESID 107 (S): N 114.669 114.669 112.200 2.469 RESID 107 (S): HA 4.507 4.507 4.555 -0.048 RESID 107 (S): C 178.002 178.002 172.928 5.074 RESID 107 (S): CA 55.552 55.552 57.105 -1.553 RESID 107 (S): CB 74.790 74.790 64.224 10.566 RESID 107 (S): H 8.290 8.290 7.517 0.773 RESID 108 (I): HA 4.221 4.221 4.111 0.110 RESID 108 (I): CA 60.800 60.800 61.664 -0.864 RESID 108 (I): CB 38.400 38.400 38.677 -0.277 RESID 109 (V): HA 4.130 4.130 3.660 0.470 RESID 109 (V): CA 62.670 62.670 65.662 -2.992 RESID 109 (V): CB 32.530 32.530 31.896 0.634 RESID 110 (S): HA 4.360 4.360 4.371 -0.011 RESID 110 (S): C 174.079 174.079 176.815 -2.736 RESID 110 (S): CA 58.670 58.670 61.060 -2.390 RESID 110 (S): CB 63.736 63.736 62.778 0.958 RESID 110 (S): H 8.130 8.130 8.115 0.015 RESID 111 (R): N 121.671 121.671 122.888 -1.217 RESID 111 (R): HA 4.250 4.250 4.239 0.011 RESID 111 (R): C 175.391 175.391 178.689 -3.298 RESID 111 (R): CA 56.237 56.237 58.028 -1.791 RESID 111 (R): CB 30.687 30.687 29.470 1.218 RESID 111 (R): H 8.239 8.239 7.963 0.276 RESID 112 (N): N 121.899 121.899 118.704 3.195 RESID 112 (N): HA 4.790 4.790 4.647 0.143 RESID 112 (N): C 175.526 175.526 177.489 -1.963 RESID 112 (N): CA 55.705 55.705 56.917 -1.212 RESID 112 (N): CB 38.328 38.328 38.256 0.072 RESID 112 (N): H 8.110 8.110 8.632 -0.522 RESID 113 (C): HA 4.488 4.488 4.382 0.106 RESID 113 (C): C 176.337 176.337 176.452 -0.115 RESID 113 (C): CA 61.609 61.609 63.141 -1.532 RESID 113 (C): CB 27.200 27.200 27.704 -0.504 RESID 113 (C): H 7.120 7.120 8.252 -1.132 RESID 114 (E): N 124.923 124.923 120.597 4.326 RESID 114 (E): HA 3.448 3.448 4.038 -0.590 RESID 114 (E): C 177.862 177.862 179.010 -1.148 RESID 114 (E): CA 58.577 58.577 60.070 -1.493 RESID 114 (E): CB 30.110 30.110 29.657 0.453 RESID 114 (E): H 7.780 7.780 8.278 -0.498 RESID 115 (H): N 119.320 119.320 120.149 -0.829 RESID 115 (H): HA 4.370 4.370 4.265 0.105 RESID 115 (H): C 177.161 177.161 177.067 0.094 RESID 115 (H): CA 58.600 58.600 59.308 -0.708 RESID 115 (H): CB 30.400 30.400 29.840 0.560 RESID 115 (H): H 8.047 8.047 8.849 -0.802 RESID 116 (F): N 117.150 117.150 121.034 -3.884 RESID 116 (F): HA 4.350 4.350 4.050 0.300 RESID 116 (F): CA 61.077 61.077 61.139 -0.062 RESID 116 (F): CB 39.700 39.700 38.998 0.702 RESID 116 (F): H 8.164 8.164 8.090 0.074 RESID 117 (V): N 108.248 108.248 115.286 -7.038 RESID 117 (V): HA 3.850 3.850 3.020 0.830 RESID 117 (V): C 177.984 177.984 178.301 -0.317 RESID 117 (V): CA 64.427 64.427 65.399 -0.972 RESID 117 (V): CB 30.398 30.398 30.886 -0.488 RESID 117 (V): H 7.142 7.142 8.156 -1.014 RESID 118 (T): N 117.385 117.385 118.042 -0.657 RESID 118 (T): HA 4.030 4.030 3.824 0.206 RESID 118 (T): C 178.253 178.253 176.724 1.529 RESID 118 (T): CA 66.714 66.714 66.458 0.256 RESID 118 (T): CB 68.271 68.271 68.122 0.149 RESID 118 (T): H 8.435 8.435 8.315 0.120 RESID 119 (Q): N 121.710 121.710 120.794 0.916 RESID 119 (Q): HA 3.890 3.890 4.029 -0.139 RESID 119 (Q): CA 58.849 58.849 58.430 0.419 RESID 119 (Q): CB 27.730 27.730 28.348 -0.618 RESID 119 (Q): H 8.063 8.063 7.829 0.234 RESID 120 (L): N 117.995 117.995 116.600 1.395 RESID 120 (L): HA 3.840 3.840 4.005 -0.165 RESID 120 (L): C 178.351 178.351 177.801 0.550 RESID 120 (L): CA 57.360 57.360 57.570 -0.210 RESID 120 (L): CB 42.076 42.076 42.048 0.028 RESID 120 (L): H 6.858 6.858 7.705 -0.847 RESID 121 (R): N 117.193 117.193 114.575 2.618 RESID 121 (R): HA 3.920 3.920 4.461 -0.541 RESID 121 (R): C 175.330 175.330 177.081 -1.751 RESID 121 (R): CA 59.200 59.200 56.078 3.122 RESID 121 (R): CB 30.256 30.256 29.782 0.474 RESID 121 (R): H 7.650 7.650 7.683 -0.033 RESID 122 (Y): N 111.968 111.968 123.433 -11.465 RESID 122 (Y): HA 4.640 4.640 4.370 0.270 RESID 122 (Y): C 176.794 176.794 176.511 0.283 RESID 122 (Y): CA 58.577 58.577 59.101 -0.524 RESID 122 (Y): CB 39.674 39.674 37.695 1.979 RESID 122 (Y): H 8.110 8.110 8.118 -0.008 RESID 123 (G): N 109.613 109.613 106.639 2.974 RESID 123 (G): C 172.370 172.370 175.509 -3.139 RESID 123 (G): CA 45.016 45.016 46.157 -1.141 RESID 123 (G): H 7.970 7.970 8.732 -0.762 RESID 124 (K): N 118.288 118.288 118.372 -0.084 RESID 124 (K): HA 4.340 4.340 4.515 -0.175 RESID 124 (K): C 174.514 174.514 176.871 -2.357 RESID 124 (K): CA 55.440 55.440 55.440 0.000 RESID 124 (K): CB 33.908 33.908 33.617 0.291 RESID 124 (K): H 7.540 7.540 8.030 -0.490 N HA C CA CB H RESID 7 (E): 0.690 -0.145 -0.155 1.837 -1.962 0.914 RESID 8 (P): ----- -0.148 ----- -0.289 -1.287 ----- RESID 9 (K): 3.927 0.774 0.675 -0.262 -0.229 1.846 RESID 10 (P): ----- -0.863 ----- 0.943 -0.514 ----- RESID 11 (G): -1.865 ----- -2.328 -0.172 ----- 0.190 RESID 12 (D): -1.066 -0.010 0.636 0.460 0.370 0.690 RESID 13 (L): -1.824 -0.145 -0.290 -0.181 -1.197 1.057 RESID 14 (I): -3.719 -0.255 -3.437 -2.537 0.215 -0.242 RESID 15 (E): 1.498 -1.485 -1.664 -1.353 0.827 -0.582 RESID 16 (I): 1.386 -0.548 0.573 0.465 -1.721 -0.619 RESID 17 (F): -2.459 -0.317 0.571 2.118 -0.367 -0.559 RESID 18 (R): 0.935 0.762 -1.080 -3.567 0.029 -0.412 RESID 19 (L): 10.892 -0.076 0.341 2.733 -0.780 1.100 RESID 20 (G): 7.610 ----- 0.084 0.444 ----- 1.402 RESID 21 (Y): -3.239 -0.030 -1.576 1.781 -2.052 0.178 RESID 22 (E): -6.825 0.513 0.294 0.701 2.183 0.994 RESID 23 (H): -0.849 0.787 -2.176 -0.131 0.994 0.112 RESID 24 (W): 2.770 0.262 -1.045 -1.018 1.914 -1.483 RESID 25 (A): -0.368 -0.870 -2.100 -0.527 -0.406 -0.209 RESID 26 (L): -0.649 -0.131 0.286 0.857 0.184 -0.182 RESID 27 (Y): -1.269 0.043 -0.006 0.994 0.839 1.328 RESID 28 (I): -3.474 0.120 -0.537 -0.876 0.075 0.198 RESID 29 (G): ----- ----- ----- -0.694 ----- -0.801 RESID 30 (D): ----- -0.053 -52.523 0.491 0.337 ----- RESID 31 (G): 12.495 ----- 1.455 0.600 ----- 0.293 RESID 32 (Y): -0.854 -0.107 -0.205 0.790 1.126 0.337 RESID 33 (V): -5.145 0.158 0.206 -1.756 -1.086 -0.069 RESID 34 (I): -2.987 0.167 -0.925 1.200 2.044 0.235 RESID 35 (H): 0.829 -0.253 -1.975 -0.170 1.663 -0.173 RESID 36 (L): 0.669 -0.500 -1.877 0.647 -2.501 1.078 RESID 37 (A): -0.701 -0.392 -0.489 -0.216 0.906 -0.896 RESID 39 (P): ----- -0.099 ----- -1.025 -0.022 ----- RESID 41 (E): ----- -0.171 ----- 0.574 1.817 ----- RESID 42 (Y): ----- 0.613 ----- ----- ----- ----- RESID 43 (P): ----- 0.351 ----- 0.006 -0.022 ----- RESID 44 (G): 1.496 ----- 0.198 0.419 ----- 0.319 RESID 45 (A): -4.434 -0.375 -5.164 0.636 0.005 -0.414 RESID 46 (G): -5.690 ----- -1.993 -1.524 ----- -0.699 RESID 47 (S): ----- ----- 2.769 -0.694 12.781 ----- RESID 48 (S): 3.272 -0.342 3.422 -5.453 5.347 0.026 RESID 49 (S): ----- 0.350 0.517 -2.914 1.730 ----- RESID 50 (V): -1.167 0.008 0.028 0.099 0.054 0.271 RESID 51 (F): ----- -0.280 ----- -0.200 0.984 ----- RESID 52 (S): -1.164 0.192 0.537 -0.542 0.791 0.142 RESID 53 (V): 1.776 0.297 1.084 -0.261 0.953 0.506 RESID 54 (L): -3.034 -0.134 0.581 -0.141 -0.838 -1.050 RESID 55 (S): 0.486 0.388 ----- -0.022 1.819 -0.790 RESID 56 (N): ----- 0.183 -0.219 -0.238 -0.405 ----- RESID 57 (S): 0.217 0.372 -1.757 -0.100 0.680 -0.124 RESID 58 (A): 0.061 0.033 -1.157 -0.804 2.342 -0.213 RESID 59 (E): -0.931 -0.193 0.866 -0.729 0.196 -0.179 RESID 60 (V): -1.496 0.045 1.186 0.465 -0.706 -0.493 RESID 61 (K): 1.076 0.211 -0.108 1.344 1.381 0.135 RESID 62 (R): 0.981 0.349 0.059 -0.780 -0.538 0.219 RESID 63 (E): -0.828 0.349 0.420 -0.353 3.665 -0.189 RESID 64 (R): 0.676 -0.433 0.399 0.929 -0.947 0.673 RESID 65 (L): -1.172 -0.196 0.049 0.345 -0.284 0.219 RESID 66 (E): -0.580 0.008 0.365 0.336 0.660 0.697 RESID 67 (D): -1.897 -0.057 ----- -0.321 -0.725 -0.771 RESID 68 (V): -0.743 0.146 -0.818 -1.270 0.405 -0.676 RESID 69 (V): -0.521 -0.202 1.632 0.893 0.182 -0.125 RESID 70 (G): -0.522 ----- 0.358 0.915 ----- -0.488 RESID 71 (G): 0.349 ----- -0.371 0.614 ----- 0.302 RESID 72 (C): 0.325 -0.033 -0.593 1.214 -0.537 -0.166 RESID 73 (C): -0.757 -0.225 -0.356 -0.317 -0.266 0.159 RESID 74 (Y): 0.815 0.086 -0.321 -0.830 -0.253 0.086 RESID 75 (R): -1.319 0.173 0.911 -1.089 -0.254 -0.188 RESID 76 (V): 2.778 -0.623 1.790 1.941 -1.191 -0.392 RESID 77 (N): -0.469 -0.139 -0.123 -0.922 -2.755 -0.413 RESID 78 (N): 0.984 0.265 2.244 -0.983 -2.121 -0.083 RESID 79 (S): 1.606 -0.018 ----- 0.220 -0.339 -0.217 RESID 80 (L): -0.385 0.227 -0.792 -1.271 -0.416 0.024 RESID 81 (D): 2.582 0.723 -1.570 -1.694 0.165 -0.183 RESID 82 (H): ----- 0.146 -1.496 -0.607 0.087 ----- RESID 83 (E): 1.187 0.242 -1.488 -0.690 2.583 -0.225 RESID 84 (Y): 5.978 -0.032 -1.570 -2.533 1.674 0.496 RESID 85 (Q): -1.416 -0.081 1.366 -0.595 -0.913 0.136 RESID 86 (P): ----- 0.045 0.227 -1.133 -0.485 ----- RESID 87 (R): 1.159 0.201 ----- -0.003 2.244 -0.214 RESID 88 (P): ----- -0.047 ----- 0.764 -0.247 ----- RESID 89 (V): -0.579 -0.070 -1.261 0.879 -0.325 0.205 RESID 90 (E): -1.609 -0.091 0.574 0.474 -0.130 0.432 RESID 91 (V): -0.733 0.082 0.398 -1.141 0.368 -0.484 RESID 92 (I): 2.140 -0.675 -1.105 4.702 1.737 0.797 RESID 93 (I): -6.219 -0.072 -0.130 -1.329 -0.496 -0.298 RESID 94 (S): -0.935 -0.038 0.206 -0.106 ----- -0.420 RESID 95 (S): -1.153 0.034 0.699 -0.138 -0.044 0.087 RESID 96 (A): ----- -0.188 0.140 -0.145 1.298 -0.307 RESID 97 (K): -2.002 -0.289 1.132 1.418 0.218 0.118 RESID 98 (E): -1.512 -0.057 -0.746 -0.132 -0.146 -0.269 RESID 99 (M): -3.359 0.107 -1.086 -0.882 0.806 -0.951 RESID 100 (V): -0.234 -0.436 0.608 0.802 -0.177 -0.978 RESID 101 (G): 0.108 ----- -0.280 -0.366 ----- 0.725 RESID 102 (Q): -0.402 -0.005 0.388 -0.045 -0.909 0.153 RESID 103 (K): -1.533 -0.059 1.305 -0.474 -1.263 -0.171 RESID 104 (M): -0.981 0.219 -0.457 -0.588 -0.475 -0.069 RESID 105 (K): -0.500 -0.024 -0.318 0.231 0.018 0.550 RESID 106 (Y): ----- ----- ----- 0.621 -0.349 ----- RESID 107 (S): 2.469 -0.048 5.074 -1.553 10.566 0.773 RESID 108 (I): ----- 0.110 ----- -0.864 -0.277 ----- RESID 109 (V): ----- 0.470 ----- -2.992 0.634 ----- RESID 110 (S): ----- -0.011 -2.736 -2.390 0.958 0.015 RESID 111 (R): -1.217 0.011 -3.298 -1.791 1.218 0.276 RESID 112 (N): 3.195 0.143 -1.963 -1.212 0.072 -0.522 RESID 113 (C): ----- 0.106 -0.115 -1.532 -0.504 -1.132 RESID 114 (E): 4.326 -0.590 -1.148 -1.493 0.453 -0.498 RESID 115 (H): -0.829 0.105 0.094 -0.708 0.560 -0.802 RESID 116 (F): -3.884 0.300 ----- -0.062 0.702 0.074 RESID 117 (V): -7.038 0.830 -0.317 -0.972 -0.488 -1.014 RESID 118 (T): -0.657 0.206 1.529 0.256 0.149 0.120 RESID 119 (Q): 0.916 -0.139 ----- 0.419 -0.618 0.234 RESID 120 (L): 1.395 -0.165 0.550 -0.210 0.028 -0.847 RESID 121 (R): 2.618 -0.541 -1.751 3.122 0.474 -0.033 RESID 122 (Y): -11.465 0.270 0.283 -0.524 1.979 -0.008 RESID 123 (G): 2.974 ----- -3.139 -1.141 ----- -0.762 RESID 124 (K): -0.084 -0.175 -2.357 0.000 0.291 -0.490 DATA CS_STAT_INFO N RMS: 3.206 ppm Count: 95 Average Difference: 0.222 +/- 3.215 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 122 Average Difference: -0.039 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 5.505 ppm Count: 98 Average Difference: 0.790 +/- 5.476 ppm DATA CS_STAT_INFO CA RMS: 1.308 ppm Count: 116 Average Difference: 0.217 +/- 1.296 ppm DATA CS_STAT_INFO CB RMS: 2.039 ppm Count: 105 Average Difference: -0.443 +/- 2.000 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 99 Average Difference: 0.037 +/- 0.596 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 6 (Q): HA 4.299 4.299 4.424 -0.125 RESID 6 (Q): CA 55.174 55.174 55.441 -0.267 RESID 6 (Q): CB 29.776 29.776 30.991 -1.215 RESID 7 (E): N 124.232 124.232 123.490 0.742 RESID 7 (E): HA 4.497 4.497 4.763 -0.266 RESID 7 (E): C 174.079 174.079 173.694 0.385 RESID 7 (E): CA 53.950 53.950 53.566 0.384 RESID 7 (E): CB 29.912 29.912 32.051 -2.139 RESID 7 (E): H 8.346 8.346 8.500 -0.154 RESID 8 (P): HA 4.360 4.360 4.665 -0.305 RESID 8 (P): CA 62.398 62.398 62.221 0.177 RESID 8 (P): CB 31.400 31.400 32.422 -1.022 RESID 9 (K): N 122.291 122.291 120.293 1.998 RESID 9 (K): HA 4.886 4.886 4.803 0.083 RESID 9 (K): C 174.180 174.180 175.050 -0.870 RESID 9 (K): CA 53.070 53.070 52.501 0.569 RESID 9 (K): CB 32.224 32.224 32.600 -0.376 RESID 9 (K): H 9.360 9.360 8.882 0.478 RESID 10 (P): HA 3.910 3.910 4.627 -0.717 RESID 10 (P): CA 64.534 64.534 63.780 0.754 RESID 10 (P): CB 31.263 31.263 31.602 -0.339 RESID 11 (G): N 112.911 112.911 114.612 -1.701 RESID 11 (G): C 172.156 172.156 174.151 -1.995 RESID 11 (G): CA 44.963 44.963 45.037 -0.074 RESID 11 (G): H 9.370 9.370 9.197 0.173 RESID 12 (D): N 120.534 120.534 122.243 -1.709 RESID 12 (D): HA 4.870 4.870 4.737 0.133 RESID 12 (D): C 175.879 175.879 175.253 0.626 RESID 12 (D): CA 55.120 55.120 55.307 -0.187 RESID 12 (D): CB 42.845 42.845 41.252 1.593 RESID 12 (D): H 8.280 8.280 7.992 0.288 RESID 13 (L): N 119.585 119.585 126.181 -6.596 RESID 13 (L): HA 4.968 4.968 4.536 0.432 RESID 13 (L): C 176.156 176.156 175.351 0.805 RESID 13 (L): CA 53.900 53.900 54.180 -0.280 RESID 13 (L): CB 41.246 41.246 41.961 -0.715 RESID 13 (L): H 9.084 9.084 8.749 0.335 RESID 14 (I): N 121.397 121.397 127.320 -5.923 RESID 14 (I): HA 4.610 4.610 4.536 0.074 RESID 14 (I): C 172.370 172.370 175.255 -2.885 RESID 14 (I): CA 57.992 57.992 61.487 -3.495 RESID 14 (I): CB 39.097 39.097 38.431 0.666 RESID 14 (I): H 9.220 9.220 9.116 0.104 RESID 15 (E): N 129.258 129.258 128.762 0.496 RESID 15 (E): HA 3.246 3.246 4.855 -1.609 RESID 15 (E): C 173.896 173.896 175.792 -1.896 RESID 15 (E): CA 54.323 54.323 54.917 -0.594 RESID 15 (E): CB 31.698 31.698 31.276 0.422 RESID 15 (E): H 8.630 8.630 9.188 -0.558 RESID 16 (I): N 125.034 125.034 126.607 -1.573 RESID 16 (I): HA 4.120 4.120 4.126 -0.006 RESID 16 (I): C 175.452 175.452 176.279 -0.827 RESID 16 (I): CA 60.500 60.500 59.231 1.269 RESID 16 (I): CB 40.200 40.200 35.948 4.252 RESID 16 (I): H 8.568 8.568 9.076 -0.508 RESID 17 (F): N 126.755 126.755 130.137 -3.382 RESID 17 (F): HA 4.510 4.510 4.137 0.373 RESID 17 (F): C 175.487 175.487 176.259 -0.772 RESID 17 (F): CA 58.939 58.939 60.939 -2.000 RESID 17 (F): CB 37.610 37.610 39.787 -2.177 RESID 17 (F): H 8.505 8.505 8.900 -0.395 RESID 18 (R): N 124.386 124.386 115.658 8.728 RESID 18 (R): HA 4.630 4.630 3.909 0.721 RESID 18 (R): C 175.244 175.244 174.749 0.495 RESID 18 (R): CA 54.482 54.482 57.837 -3.355 RESID 18 (R): CB 30.206 30.206 29.552 0.654 RESID 18 (R): H 7.699 7.699 8.137 -0.438 RESID 19 (L): N 121.271 121.271 121.948 -0.677 RESID 19 (L): HA 4.440 4.440 4.395 0.045 RESID 19 (L): C 176.337 176.337 176.558 -0.221 RESID 19 (L): CA 56.400 56.400 54.141 2.259 RESID 19 (L): CB 40.296 40.296 42.486 -2.190 RESID 19 (L): H 8.158 8.158 8.502 -0.344 RESID 20 (G): N 115.594 115.594 111.907 3.687 RESID 20 (G): C 173.438 173.438 173.748 -0.310 RESID 20 (G): CA 45.870 45.870 46.109 -0.239 RESID 20 (G): H 8.679 8.679 8.561 0.118 RESID 21 (Y): N 115.815 115.815 119.030 -3.215 RESID 21 (Y): HA 4.760 4.760 4.470 0.290 RESID 21 (Y): C 171.973 171.973 173.194 -1.221 RESID 21 (Y): CA 56.800 56.800 55.725 1.075 RESID 21 (Y): CB 38.520 38.520 40.388 -1.867 RESID 21 (Y): H 7.430 7.430 7.493 -0.063 RESID 22 (E): N 116.614 116.614 125.956 -9.342 RESID 22 (E): HA 5.170 5.170 4.539 0.631 RESID 22 (E): C 175.269 175.269 175.129 0.140 RESID 22 (E): CA 56.190 56.190 55.461 0.729 RESID 22 (E): CB 32.082 32.082 30.348 1.734 RESID 22 (E): H 8.240 8.240 7.933 0.307 RESID 23 (H): N 122.075 122.075 117.154 4.921 RESID 23 (H): HA 5.580 5.580 4.585 0.995 RESID 23 (H): C 172.584 172.584 173.318 -0.734 RESID 23 (H): CA 54.300 54.300 53.866 0.434 RESID 23 (H): CB 34.388 34.388 32.629 1.759 RESID 23 (H): H 8.945 8.945 8.475 0.470 RESID 24 (W): N 124.449 124.449 120.659 3.790 RESID 24 (W): HA 5.690 5.690 5.583 0.107 RESID 24 (W): C 174.597 174.597 176.068 -1.471 RESID 24 (W): CA 55.705 55.705 56.364 -0.658 RESID 24 (W): CB 33.377 33.377 32.146 1.231 RESID 24 (W): H 6.819 6.819 8.589 -1.770 RESID 25 (A): N 121.132 121.132 121.131 0.001 RESID 25 (A): HA 4.876 4.876 5.446 -0.570 RESID 25 (A): C 173.041 173.041 175.037 -1.996 RESID 25 (A): CA 50.281 50.281 51.295 -1.014 RESID 25 (A): CB 22.953 22.953 23.117 -0.164 RESID 25 (A): H 9.340 9.340 9.407 -0.067 RESID 26 (L): N 122.445 122.445 124.660 -2.215 RESID 26 (L): HA 5.260 5.260 5.334 -0.074 RESID 26 (L): C 175.848 175.848 175.899 -0.051 RESID 26 (L): CA 53.365 53.365 52.724 0.641 RESID 26 (L): CB 45.343 45.343 44.395 0.948 RESID 26 (L): H 8.850 8.850 9.185 -0.335 RESID 27 (Y): N 127.978 127.978 129.407 -1.429 RESID 27 (Y): HA 4.770 4.770 4.752 0.018 RESID 27 (Y): C 175.848 175.848 176.365 -0.517 RESID 27 (Y): CA 59.641 59.641 58.135 1.506 RESID 27 (Y): CB 38.670 38.670 37.128 1.542 RESID 27 (Y): H 9.747 9.747 8.441 1.306 RESID 28 (I): N 119.679 119.679 121.888 -2.209 RESID 28 (I): HA 4.557 4.557 4.158 0.399 RESID 28 (I): C 174.750 174.750 175.456 -0.706 RESID 28 (I): CA 60.519 60.519 61.982 -1.463 RESID 28 (I): CB 38.900 38.900 38.337 0.563 RESID 28 (I): H 8.207 8.207 7.744 0.463 RESID 29 (G): CA 44.000 44.000 44.367 -0.367 RESID 29 (G): H 6.600 6.600 7.231 -0.631 RESID 30 (D): HA 4.433 4.433 4.356 0.077 RESID 30 (D): C 124.898 124.898 176.675 -51.777 RESID 30 (D): CA 55.640 55.640 56.127 -0.487 RESID 30 (D): CB 40.253 40.253 39.746 0.507 RESID 31 (G): N 124.953 124.953 109.812 15.141 RESID 31 (G): C 174.597 174.597 173.147 1.450 RESID 31 (G): CA 45.538 45.538 44.910 0.628 RESID 31 (G): H 8.123 8.123 7.724 0.399 RESID 32 (Y): N 120.143 120.143 121.637 -1.494 RESID 32 (Y): HA 4.930 4.930 5.006 -0.076 RESID 32 (Y): C 174.689 174.689 174.937 -0.248 RESID 32 (Y): CA 58.737 58.737 58.232 0.505 RESID 32 (Y): CB 42.026 42.026 40.672 1.354 RESID 32 (Y): H 7.840 7.840 7.097 0.743 RESID 33 (V): N 110.190 110.190 114.618 -4.428 RESID 33 (V): HA 5.460 5.460 5.401 0.059 RESID 33 (V): C 174.689 174.689 174.570 0.119 RESID 33 (V): CA 57.301 57.301 59.237 -1.936 RESID 33 (V): CB 35.157 35.157 36.293 -1.136 RESID 33 (V): H 9.250 9.250 9.270 -0.020 RESID 34 (I): N 119.366 119.366 121.921 -2.555 RESID 34 (I): HA 5.576 5.576 5.168 0.408 RESID 34 (I): C 174.666 174.666 175.030 -0.364 RESID 34 (I): CA 60.173 60.173 60.004 0.169 RESID 34 (I): CB 41.065 41.065 40.600 0.465 RESID 34 (I): H 9.086 9.086 8.722 0.364 RESID 35 (H): N 123.066 123.066 121.103 1.963 RESID 35 (H): HA 5.150 5.150 5.223 -0.073 RESID 35 (H): C 170.661 170.661 173.001 -2.340 RESID 35 (H): CA 54.110 54.110 54.502 -0.392 RESID 35 (H): CB 34.940 34.940 32.550 2.390 RESID 35 (H): H 9.120 9.120 9.049 0.071 RESID 36 (L): N 123.412 123.412 124.302 -0.890 RESID 36 (L): HA 4.130 4.130 4.120 0.010 RESID 36 (L): C 172.919 172.919 175.692 -2.773 RESID 36 (L): CA 53.844 53.844 54.630 -0.786 RESID 36 (L): CB 41.876 41.876 42.237 -0.361 RESID 36 (L): H 8.970 8.970 8.366 0.604 RESID 37 (A): N 129.220 129.220 131.099 -1.879 RESID 37 (A): HA 4.380 4.380 4.443 -0.063 RESID 37 (A): C 174.536 174.536 175.430 -0.894 RESID 37 (A): CA 49.536 49.536 49.813 -0.277 RESID 37 (A): CB 19.500 19.500 18.438 1.062 RESID 37 (A): H 8.106 8.106 8.692 -0.586 RESID 39 (P): HA 4.390 4.390 4.491 -0.101 RESID 39 (P): CA 63.000 63.000 64.155 -1.155 RESID 39 (P): CB 32.000 32.000 32.298 -0.298 RESID 41 (E): HA 4.270 4.270 4.044 0.226 RESID 41 (E): CA 56.245 56.245 56.408 -0.163 RESID 41 (E): CB 30.514 30.514 29.708 0.806 RESID 42 (Y): HA 4.799 4.799 4.648 0.151 RESID 43 (P): HA 4.420 4.420 4.319 0.101 RESID 43 (P): CA 63.480 63.480 64.788 -1.308 RESID 43 (P): CB 31.800 31.800 31.762 0.038 RESID 44 (G): N 109.025 109.025 109.279 -0.254 RESID 44 (G): C 173.926 173.926 174.306 -0.380 RESID 44 (G): CA 45.069 45.069 44.966 0.103 RESID 44 (G): H 8.020 8.020 8.585 -0.565 RESID 45 (A): N 123.500 123.500 123.678 -0.178 RESID 45 (A): HA 4.327 4.327 4.552 -0.225 RESID 45 (A): C 173.962 173.962 177.925 -3.963 RESID 45 (A): CA 52.800 52.800 51.827 0.973 RESID 45 (A): CB 19.470 19.470 19.881 -0.411 RESID 45 (A): H 8.100 8.100 7.362 0.738 RESID 46 (G): N 108.126 108.126 107.244 0.882 RESID 46 (G): C 174.292 174.292 174.141 0.151 RESID 46 (G): CA 45.293 45.293 45.109 0.184 RESID 46 (G): H 8.420 8.420 8.172 0.248 RESID 47 (S): C 178.417 178.417 174.738 3.679 RESID 47 (S): CA 59.694 59.694 56.340 3.354 RESID 47 (S): CB 75.808 75.808 63.895 11.913 RESID 48 (S): N 117.944 117.944 118.596 -0.652 RESID 48 (S): HA 4.267 4.267 4.268 -0.001 RESID 48 (S): C 178.417 178.417 175.175 3.242 RESID 48 (S): CA 53.259 53.259 60.628 -7.369 RESID 48 (S): CB 68.612 68.612 63.022 5.590 RESID 48 (S): H 8.074 8.074 8.770 -0.696 RESID 49 (S): HA 4.456 4.456 4.467 -0.011 RESID 49 (S): C 174.628 174.628 174.585 0.043 RESID 49 (S): CA 58.530 58.530 58.832 -0.302 RESID 49 (S): CB 63.582 63.582 63.924 -0.342 RESID 50 (V): N 120.507 120.507 120.768 -0.261 RESID 50 (V): HA 4.059 4.059 4.363 -0.304 RESID 50 (V): C 175.818 175.818 173.737 2.081 RESID 50 (V): CA 62.700 62.700 62.441 0.259 RESID 50 (V): CB 32.416 32.416 33.621 -1.205 RESID 50 (V): H 7.924 7.924 8.114 -0.190 RESID 51 (F): HA 4.630 4.630 4.590 0.040 RESID 51 (F): CA 57.939 57.939 58.619 -0.680 RESID 51 (F): CB 39.470 39.470 41.368 -1.898 RESID 52 (S): N 116.798 116.798 119.921 -3.123 RESID 52 (S): HA 4.436 4.436 4.577 -0.141 RESID 52 (S): C 174.445 174.445 173.958 0.487 RESID 52 (S): CA 58.311 58.311 58.530 -0.219 RESID 52 (S): CB 63.889 63.889 62.296 1.593 RESID 52 (S): H 8.029 8.029 8.159 -0.130 RESID 53 (V): N 120.917 120.917 124.218 -3.301 RESID 53 (V): HA 4.093 4.093 4.193 -0.100 RESID 53 (V): C 176.184 176.184 174.213 1.971 RESID 53 (V): CA 62.725 62.725 61.567 1.158 RESID 53 (V): CB 32.416 32.416 34.415 -1.999 RESID 53 (V): H 8.013 8.013 7.481 0.532 RESID 54 (L): N 123.756 123.756 128.859 -5.103 RESID 54 (L): HA 4.380 4.380 4.446 -0.066 RESID 54 (L): C 177.313 177.313 175.270 2.043 RESID 54 (L): CA 55.287 55.287 55.424 -0.137 RESID 54 (L): CB 42.172 42.172 42.631 -0.459 RESID 54 (L): H 8.118 8.118 8.453 -0.335 RESID 55 (S): N 115.595 115.595 120.045 -4.450 RESID 55 (S): HA 4.467 4.467 4.605 -0.138 RESID 55 (S): CA 58.365 58.365 58.224 0.141 RESID 55 (S): CB 63.793 63.793 62.981 0.812 RESID 55 (S): H 8.113 8.113 8.260 -0.147 RESID 56 (N): HA 4.900 4.900 4.624 0.276 RESID 56 (N): C 174.781 174.781 172.723 2.058 RESID 56 (N): CA 52.900 52.900 53.853 -0.953 RESID 56 (N): CB 39.200 39.200 39.617 -0.416 RESID 57 (S): N 115.099 115.099 114.156 0.943 RESID 57 (S): HA 4.710 4.710 4.442 0.268 RESID 57 (S): C 172.919 172.919 172.302 0.617 RESID 57 (S): CA 58.311 58.311 57.543 0.768 RESID 57 (S): CB 64.754 64.754 66.165 -1.411 RESID 57 (S): H 8.090 8.090 7.637 0.453 RESID 58 (A): N 125.210 125.210 122.717 2.493 RESID 58 (A): HA 4.513 4.513 4.600 -0.087 RESID 58 (A): C 174.658 174.658 175.660 -1.002 RESID 58 (A): CA 51.079 51.079 51.406 -0.327 RESID 58 (A): CB 22.377 22.377 20.849 1.528 RESID 58 (A): H 8.550 8.550 8.599 -0.049 RESID 59 (E): N 120.283 120.283 123.804 -3.521 RESID 59 (E): HA 5.033 5.033 5.089 -0.056 RESID 59 (E): C 176.123 176.123 175.240 0.883 RESID 59 (E): CA 53.884 53.884 54.462 -0.577 RESID 59 (E): CB 34.292 34.292 34.392 -0.100 RESID 59 (E): H 8.145 8.145 8.178 -0.033 RESID 60 (V): N 125.217 125.217 127.083 -1.866 RESID 60 (V): HA 4.330 4.330 3.987 0.343 RESID 60 (V): C 176.733 176.733 175.260 1.473 RESID 60 (V): CA 62.678 62.678 62.864 -0.186 RESID 60 (V): CB 30.670 30.670 31.501 -0.831 RESID 60 (V): H 8.509 8.509 8.939 -0.430 RESID 61 (K): N 129.209 129.209 128.389 0.820 RESID 61 (K): HA 4.900 4.900 4.493 0.407 RESID 61 (K): C 174.109 174.109 174.217 -0.108 RESID 61 (K): CA 55.392 55.392 54.744 0.648 RESID 61 (K): CB 37.944 37.944 35.188 2.756 RESID 61 (K): H 9.070 9.070 8.870 0.200 RESID 62 (R): N 123.674 123.674 118.851 4.823 RESID 62 (R): HA 5.690 5.690 5.414 0.276 RESID 62 (R): C 175.757 175.757 174.797 0.960 RESID 62 (R): CA 54.323 54.323 54.812 -0.489 RESID 62 (R): CB 32.082 32.082 33.905 -1.823 RESID 62 (R): H 8.811 8.811 8.434 0.377 RESID 63 (E): N 124.876 124.876 118.951 5.925 RESID 63 (E): HA 4.990 4.990 4.701 0.289 RESID 63 (E): C 174.536 174.536 174.200 0.336 RESID 63 (E): CA 54.754 54.754 55.716 -0.962 RESID 63 (E): CB 36.983 36.983 31.570 5.413 RESID 63 (E): H 8.985 8.985 9.120 -0.135 RESID 64 (R): N 121.803 121.803 119.097 2.706 RESID 64 (R): HA 3.937 3.937 4.290 -0.353 RESID 64 (R): C 177.801 177.801 177.817 -0.016 RESID 64 (R): CA 56.822 56.822 56.028 0.794 RESID 64 (R): CB 29.488 29.488 30.855 -1.367 RESID 64 (R): H 9.280 9.280 8.674 0.606 RESID 65 (L): N 124.627 124.627 125.069 -0.442 RESID 65 (L): HA 3.560 3.560 3.824 -0.264 RESID 65 (L): C 177.649 177.649 177.689 -0.040 RESID 65 (L): CA 58.950 58.950 58.605 0.345 RESID 65 (L): CB 41.595 41.595 41.981 -0.386 RESID 65 (L): H 8.840 8.840 8.718 0.122 RESID 66 (E): N 115.380 115.380 116.350 -0.970 RESID 66 (E): HA 3.840 3.840 3.907 -0.067 RESID 66 (E): C 178.534 178.534 178.164 0.370 RESID 66 (E): CA 59.481 59.481 59.249 0.232 RESID 66 (E): CB 29.103 29.103 28.506 0.597 RESID 66 (E): H 9.411 9.411 8.812 0.599 RESID 67 (D): N 118.581 118.581 120.622 -2.041 RESID 67 (D): HA 4.460 4.460 4.502 -0.042 RESID 67 (D): CA 56.503 56.503 56.702 -0.199 RESID 67 (D): CB 40.592 40.592 41.053 -0.461 RESID 67 (D): H 6.829 6.829 7.543 -0.714 RESID 68 (V): N 119.976 119.976 120.293 -0.317 RESID 68 (V): HA 3.640 3.640 3.588 0.052 RESID 68 (V): C 177.618 177.618 177.920 -0.302 RESID 68 (V): CA 65.070 65.070 66.164 -1.094 RESID 68 (V): CB 32.082 32.082 31.800 0.282 RESID 68 (V): H 7.410 7.410 8.039 -0.629 RESID 69 (V): N 116.944 116.944 114.197 2.747 RESID 69 (V): HA 3.520 3.520 3.789 -0.269 RESID 69 (V): C 178.412 178.412 177.412 1.000 RESID 69 (V): CA 65.337 65.337 64.465 0.872 RESID 69 (V): CB 32.036 32.036 31.232 0.804 RESID 69 (V): H 8.270 8.270 8.341 -0.071 RESID 70 (G): N 107.728 107.728 110.024 -2.296 RESID 70 (G): C 175.604 175.604 175.014 0.590 RESID 70 (G): CA 47.409 47.409 46.654 0.755 RESID 70 (G): H 7.410 7.410 7.973 -0.563 RESID 71 (G): N 110.879 110.879 110.895 -0.016 RESID 71 (G): C 174.597 174.597 175.199 -0.602 RESID 71 (G): CA 45.176 45.176 44.652 0.524 RESID 71 (G): H 8.850 8.850 8.545 0.305 RESID 72 (C): N 118.581 118.581 119.035 -0.454 RESID 72 (C): HA 4.510 4.510 4.537 -0.027 RESID 72 (C): C 174.262 174.262 174.965 -0.703 RESID 72 (C): CA 60.013 60.013 59.419 0.594 RESID 72 (C): CB 29.295 29.295 29.586 -0.291 RESID 72 (C): H 7.643 7.643 7.737 -0.094 RESID 73 (C): N 120.200 120.200 120.828 -0.628 RESID 73 (C): HA 4.534 4.534 4.675 -0.141 RESID 73 (C): C 173.377 173.377 173.756 -0.379 RESID 73 (C): CA 59.588 59.588 59.107 0.481 RESID 73 (C): CB 28.046 28.046 28.965 -0.919 RESID 73 (C): H 9.000 9.000 8.712 0.288 RESID 74 (Y): N 119.073 119.073 117.072 2.001 RESID 74 (Y): HA 5.590 5.590 5.557 0.033 RESID 74 (Y): C 173.177 173.177 174.144 -0.967 RESID 74 (Y): CA 55.286 55.286 56.532 -1.246 RESID 74 (Y): CB 41.876 41.876 40.854 1.022 RESID 74 (Y): H 8.145 8.145 8.130 0.015 RESID 75 (R): N 115.555 115.555 117.508 -1.953 RESID 75 (R): HA 4.630 4.630 4.678 -0.048 RESID 75 (R): C 174.323 174.323 174.151 0.172 RESID 75 (R): CA 53.850 53.850 53.422 0.428 RESID 75 (R): CB 33.100 33.100 35.730 -2.630 RESID 75 (R): H 9.010 9.010 8.908 0.102 RESID 76 (V): N 123.081 123.081 121.079 2.002 RESID 76 (V): HA 4.559 4.559 4.625 -0.065 RESID 76 (V): C 176.794 176.794 175.757 1.037 RESID 76 (V): CA 62.885 62.885 61.840 1.045 RESID 76 (V): CB 32.178 32.178 32.856 -0.678 RESID 76 (V): H 8.516 8.516 8.429 0.087 RESID 77 (N): N 125.850 125.850 125.666 0.184 RESID 77 (N): HA 4.870 4.870 4.846 0.024 RESID 77 (N): C 173.420 173.420 175.667 -2.247 RESID 77 (N): CA 52.036 52.036 53.434 -1.399 RESID 77 (N): CB 38.520 38.520 40.314 -1.794 RESID 77 (N): H 8.830 8.830 8.985 -0.154 RESID 78 (N): N 124.122 124.122 117.861 6.261 RESID 78 (N): HA 5.340 5.340 4.264 1.076 RESID 78 (N): C 178.320 178.320 175.866 2.454 RESID 78 (N): CA 51.974 51.974 53.832 -1.858 RESID 78 (N): CB 37.070 37.070 37.589 -0.519 RESID 78 (N): H 8.674 8.674 8.020 0.654 RESID 79 (S): N 117.790 117.790 114.650 3.140 RESID 79 (S): HA 4.130 4.130 4.051 0.079 RESID 79 (S): CA 62.100 62.100 61.239 0.861 RESID 79 (S): CB 63.000 63.000 63.453 -0.453 RESID 79 (S): H 8.120 8.120 8.476 -0.356 RESID 80 (L): N 121.409 121.409 119.510 1.899 RESID 80 (L): HA 4.470 4.470 3.985 0.485 RESID 80 (L): C 177.679 177.679 178.596 -0.917 RESID 80 (L): CA 55.759 55.759 57.423 -1.664 RESID 80 (L): CB 41.500 41.500 41.419 0.081 RESID 80 (L): H 7.995 7.995 8.160 -0.165 RESID 81 (D): N 121.703 121.703 118.916 2.787 RESID 81 (D): HA 5.126 5.126 4.462 0.664 RESID 81 (D): C 176.794 176.794 178.705 -1.911 RESID 81 (D): CA 56.400 56.400 57.328 -0.928 RESID 81 (D): CB 40.250 40.250 40.371 -0.121 RESID 81 (D): H 8.343 8.343 7.931 0.412 RESID 82 (H): HA 4.460 4.460 4.267 0.193 RESID 82 (H): C 175.269 175.269 177.237 -1.968 RESID 82 (H): CA 57.900 57.900 58.641 -0.741 RESID 82 (H): CB 29.766 29.766 29.997 -0.230 RESID 83 (E): N 118.678 118.678 117.787 0.891 RESID 83 (E): HA 4.160 4.160 3.825 0.335 RESID 83 (E): C 174.903 174.903 176.546 -1.643 RESID 83 (E): CA 56.800 56.800 57.937 -1.137 RESID 83 (E): CB 32.563 32.563 29.496 3.067 RESID 83 (E): H 7.480 7.480 8.095 -0.615 RESID 84 (Y): N 119.069 119.069 111.999 7.070 RESID 84 (Y): HA 4.730 4.730 4.600 0.130 RESID 84 (Y): C 173.346 173.346 174.394 -1.048 RESID 84 (Y): CA 55.095 55.095 57.655 -2.560 RESID 84 (Y): CB 41.449 41.449 39.207 2.242 RESID 84 (Y): H 8.207 8.207 7.345 0.862 RESID 85 (Q): N 119.850 119.850 121.283 -1.433 RESID 85 (Q): HA 4.792 4.792 4.786 0.006 RESID 85 (Q): C 175.238 175.238 173.641 1.597 RESID 85 (Q): CA 53.100 53.100 53.106 -0.006 RESID 85 (Q): CB 29.488 29.488 32.486 -2.998 RESID 85 (Q): H 8.388 8.388 8.144 0.244 RESID 86 (P): HA 4.440 4.440 4.350 0.090 RESID 86 (P): C 176.916 176.916 176.616 0.300 RESID 86 (P): CA 62.600 62.600 63.763 -1.163 RESID 86 (P): CB 31.648 31.648 31.998 -0.350 RESID 87 (R): N 120.985 120.985 118.538 2.447 RESID 87 (R): HA 4.410 4.410 4.233 0.177 RESID 87 (R): CA 55.600 55.600 55.957 -0.357 RESID 87 (R): CB 30.670 30.670 29.584 1.086 RESID 87 (R): H 8.271 8.271 8.245 0.026 RESID 88 (P): HA 4.470 4.470 4.471 -0.001 RESID 88 (P): CA 63.200 63.200 62.804 0.396 RESID 88 (P): CB 32.270 32.270 31.716 0.554 RESID 89 (V): N 125.533 125.533 126.479 -0.946 RESID 89 (V): HA 3.490 3.490 3.690 -0.200 RESID 89 (V): C 176.733 176.733 177.331 -0.598 RESID 89 (V): CA 67.473 67.473 64.352 3.121 RESID 89 (V): CB 31.700 31.700 32.132 -0.432 RESID 89 (V): H 8.708 8.708 8.262 0.446 RESID 90 (E): N 117.208 117.208 119.756 -2.548 RESID 90 (E): HA 4.010 4.010 3.959 0.051 RESID 90 (E): C 179.510 179.510 178.713 0.797 RESID 90 (E): CA 59.800 59.800 59.837 -0.037 RESID 90 (E): CB 28.719 28.719 29.400 -0.681 RESID 90 (E): H 9.360 9.360 8.873 0.486 RESID 91 (V): N 119.850 119.850 119.717 0.133 RESID 91 (V): HA 3.840 3.840 3.777 0.063 RESID 91 (V): C 178.381 178.381 177.820 0.561 RESID 91 (V): CA 64.906 64.906 65.870 -0.964 RESID 91 (V): CB 31.890 31.890 31.666 0.224 RESID 91 (V): H 7.137 7.137 7.649 -0.512 RESID 92 (I): N 122.443 122.443 121.791 0.652 RESID 92 (I): HA 3.300 3.300 3.895 -0.595 RESID 92 (I): C 177.766 177.766 178.444 -0.678 RESID 92 (I): CA 66.448 66.448 65.586 0.862 RESID 92 (I): CB 38.663 38.663 38.135 0.528 RESID 92 (I): H 8.010 8.010 7.284 0.726 RESID 93 (I): N 115.255 115.255 120.319 -5.064 RESID 93 (I): HA 3.514 3.514 3.587 -0.073 RESID 93 (I): C 177.984 177.984 177.968 0.016 RESID 93 (I): CA 64.959 64.959 65.754 -0.796 RESID 93 (I): CB 36.933 36.933 37.552 -0.619 RESID 93 (I): H 8.310 8.310 8.392 -0.082 RESID 94 (S): N 115.268 115.268 116.253 -0.985 RESID 94 (S): HA 4.120 4.120 4.138 -0.018 RESID 94 (S): C 176.886 176.886 176.715 0.171 RESID 94 (S): CA 62.300 62.300 62.407 -0.107 RESID 94 (S): H 7.929 7.929 8.318 -0.389 RESID 95 (S): N 117.795 117.795 119.199 -1.404 RESID 95 (S): HA 4.218 4.218 4.090 0.128 RESID 95 (S): C 176.886 176.886 176.389 0.497 RESID 95 (S): CA 62.100 62.100 61.639 0.461 RESID 95 (S): CB 63.000 63.000 63.182 -0.182 RESID 95 (S): H 8.160 8.160 8.246 -0.086 RESID 96 (A): HA 3.900 3.900 4.117 -0.217 RESID 96 (A): C 179.510 179.510 179.199 0.311 RESID 96 (A): CA 55.120 55.120 55.347 -0.228 RESID 96 (A): CB 19.686 19.686 18.326 1.360 RESID 96 (A): H 8.106 8.106 8.370 -0.264 RESID 97 (K): N 115.846 115.846 118.249 -2.403 RESID 97 (K): HA 3.800 3.800 4.048 -0.248 RESID 97 (K): C 179.711 179.711 178.815 0.896 RESID 97 (K): CA 60.226 60.226 58.972 1.254 RESID 97 (K): CB 32.563 32.563 32.369 0.194 RESID 97 (K): H 8.240 8.240 7.983 0.257 RESID 98 (E): N 117.018 117.018 118.116 -1.098 RESID 98 (E): HA 4.140 4.140 4.195 -0.055 RESID 98 (E): C 177.313 177.313 178.110 -0.797 RESID 98 (E): CA 58.099 58.099 58.387 -0.288 RESID 98 (E): CB 29.918 29.918 30.064 -0.146 RESID 98 (E): H 7.500 7.500 7.757 -0.257 RESID 99 (M): N 114.669 114.669 118.170 -3.501 RESID 99 (M): HA 4.520 4.520 4.394 0.126 RESID 99 (M): C 175.909 175.909 176.900 -0.991 RESID 99 (M): CA 55.049 55.049 57.600 -2.551 RESID 99 (M): CB 33.716 33.716 33.948 -0.232 RESID 99 (M): H 7.380 7.380 8.227 -0.847 RESID 100 (V): N 119.167 119.167 119.113 0.054 RESID 100 (V): HA 3.250 3.250 3.517 -0.267 RESID 100 (V): C 177.038 177.038 176.074 0.964 RESID 100 (V): CA 65.916 65.916 64.956 0.960 RESID 100 (V): CB 31.410 31.410 31.804 -0.394 RESID 100 (V): H 7.060 7.060 8.078 -1.018 RESID 101 (G): N 116.705 116.705 116.411 0.294 RESID 101 (G): C 174.750 174.750 174.164 0.586 RESID 101 (G): CA 44.431 44.431 44.866 -0.435 RESID 101 (G): H 8.971 8.971 8.765 0.206 RESID 102 (Q): N 120.004 120.004 121.284 -1.280 RESID 102 (Q): HA 4.208 4.208 4.461 -0.253 RESID 102 (Q): C 174.994 174.994 174.946 0.048 RESID 102 (Q): CA 56.663 56.663 55.381 1.282 RESID 102 (Q): CB 29.000 29.000 30.078 -1.079 RESID 102 (Q): H 8.120 8.120 8.281 -0.161 RESID 103 (K): N 120.534 120.534 118.219 2.315 RESID 103 (K): HA 5.220 5.220 5.265 -0.045 RESID 103 (K): C 176.733 176.733 174.743 1.990 RESID 103 (K): CA 54.642 54.642 55.097 -0.455 RESID 103 (K): CB 34.196 34.196 36.107 -1.911 RESID 103 (K): H 8.343 8.343 8.319 0.024 RESID 104 (M): N 119.872 119.872 119.522 0.350 RESID 104 (M): HA 4.710 4.710 4.882 -0.172 RESID 104 (M): C 174.231 174.231 174.494 -0.263 RESID 104 (M): CA 54.276 54.276 54.836 -0.560 RESID 104 (M): CB 36.695 36.695 37.265 -0.570 RESID 104 (M): H 8.544 8.544 9.037 -0.493 RESID 105 (K): N 121.148 121.148 119.771 1.377 RESID 105 (K): HA 4.370 4.370 4.328 0.042 RESID 105 (K): C 175.517 175.517 176.347 -0.830 RESID 105 (K): CA 57.000 57.000 57.212 -0.212 RESID 105 (K): CB 32.851 32.851 33.952 -1.101 RESID 105 (K): H 8.330 8.330 8.539 -0.209 RESID 106 (Y): CA 59.647 59.647 58.319 1.328 RESID 106 (Y): CB 38.086 38.086 36.970 1.116 RESID 107 (S): N 114.669 114.669 115.055 -0.386 RESID 107 (S): HA 4.507 4.507 4.599 -0.092 RESID 107 (S): C 178.002 178.002 173.234 4.768 RESID 107 (S): CA 55.552 55.552 57.678 -2.126 RESID 107 (S): CB 74.790 74.790 65.471 9.319 RESID 107 (S): H 8.290 8.290 7.963 0.327 RESID 108 (I): HA 4.221 4.221 4.297 -0.076 RESID 108 (I): CA 60.800 60.800 60.460 0.340 RESID 108 (I): CB 38.400 38.400 38.379 0.021 RESID 109 (V): HA 4.130 4.130 3.623 0.507 RESID 109 (V): CA 62.670 62.670 66.372 -3.702 RESID 109 (V): CB 32.530 32.530 31.799 0.731 RESID 110 (S): HA 4.360 4.360 4.436 -0.076 RESID 110 (S): C 174.079 174.079 176.953 -2.874 RESID 110 (S): CA 58.670 58.670 61.609 -2.939 RESID 110 (S): CB 63.736 63.736 62.988 0.748 RESID 110 (S): H 8.130 8.130 8.409 -0.279 RESID 111 (R): N 121.671 121.671 121.585 0.086 RESID 111 (R): HA 4.250 4.250 4.227 0.023 RESID 111 (R): C 175.391 175.391 178.449 -3.058 RESID 111 (R): CA 56.237 56.237 58.609 -2.372 RESID 111 (R): CB 30.687 30.687 29.595 1.092 RESID 111 (R): H 8.239 8.239 7.717 0.522 RESID 112 (N): N 121.899 121.899 119.393 2.506 RESID 112 (N): HA 4.790 4.790 4.602 0.188 RESID 112 (N): C 175.526 175.526 177.531 -2.005 RESID 112 (N): CA 55.705 55.705 57.102 -1.397 RESID 112 (N): CB 38.328 38.328 38.410 -0.082 RESID 112 (N): H 8.110 8.110 8.570 -0.460 RESID 113 (C): HA 4.488 4.488 4.514 -0.026 RESID 113 (C): C 176.337 176.337 177.243 -0.906 RESID 113 (C): CA 61.609 61.609 64.216 -2.607 RESID 113 (C): CB 27.200 27.200 26.980 0.220 RESID 113 (C): H 7.120 7.120 8.090 -0.970 RESID 114 (E): N 124.923 124.923 120.991 3.932 RESID 114 (E): HA 3.448 3.448 4.184 -0.736 RESID 114 (E): C 177.862 177.862 179.014 -1.152 RESID 114 (E): CA 58.577 58.577 60.016 -1.439 RESID 114 (E): CB 30.110 30.110 29.563 0.547 RESID 114 (E): H 7.780 7.780 8.928 -1.149 RESID 115 (H): N 119.320 119.320 120.163 -0.843 RESID 115 (H): HA 4.370 4.370 4.439 -0.069 RESID 115 (H): C 177.161 177.161 177.238 -0.077 RESID 115 (H): CA 58.600 58.600 59.070 -0.470 RESID 115 (H): CB 30.400 30.400 29.927 0.473 RESID 115 (H): H 8.047 8.047 8.769 -0.722 RESID 116 (F): N 117.150 117.150 121.546 -4.396 RESID 116 (F): HA 4.350 4.350 4.087 0.263 RESID 116 (F): CA 61.077 61.077 60.977 0.100 RESID 116 (F): CB 39.700 39.700 38.916 0.784 RESID 116 (F): H 8.164 8.164 8.508 -0.344 RESID 117 (V): N 108.248 108.248 114.933 -6.685 RESID 117 (V): HA 3.850 3.850 3.163 0.687 RESID 117 (V): C 177.984 177.984 177.518 0.466 RESID 117 (V): CA 64.427 64.427 65.389 -0.962 RESID 117 (V): CB 30.398 30.398 30.652 -0.254 RESID 117 (V): H 7.142 7.142 8.195 -1.053 RESID 118 (T): N 117.385 117.385 117.681 -0.296 RESID 118 (T): HA 4.030 4.030 3.973 0.057 RESID 118 (T): C 178.253 178.253 176.563 1.690 RESID 118 (T): CA 66.714 66.714 67.046 -0.332 RESID 118 (T): CB 68.271 68.271 68.491 -0.220 RESID 118 (T): H 8.435 8.435 8.402 0.033 RESID 119 (Q): N 121.710 121.710 120.261 1.449 RESID 119 (Q): HA 3.890 3.890 3.980 -0.090 RESID 119 (Q): CA 58.849 58.849 58.707 0.142 RESID 119 (Q): CB 27.730 27.730 28.363 -0.633 RESID 119 (Q): H 8.063 8.063 7.989 0.074 RESID 120 (L): N 117.995 117.995 117.486 0.509 RESID 120 (L): HA 3.840 3.840 4.019 -0.179 RESID 120 (L): C 178.351 178.351 178.698 -0.347 RESID 120 (L): CA 57.360 57.360 57.499 -0.140 RESID 120 (L): CB 42.076 42.076 41.986 0.090 RESID 120 (L): H 6.858 6.858 7.354 -0.496 RESID 121 (R): N 117.193 117.193 115.344 1.849 RESID 121 (R): HA 3.920 3.920 4.282 -0.362 RESID 121 (R): C 175.330 175.330 177.941 -2.611 RESID 121 (R): CA 59.200 59.200 56.297 2.903 RESID 121 (R): CB 30.256 30.256 29.754 0.502 RESID 121 (R): H 7.650 7.650 7.647 0.003 RESID 122 (Y): N 111.968 111.968 121.486 -9.518 RESID 122 (Y): HA 4.640 4.640 4.305 0.335 RESID 122 (Y): C 176.794 176.794 177.146 -0.352 RESID 122 (Y): CA 58.577 58.577 60.568 -1.991 RESID 122 (Y): CB 39.674 39.674 38.309 1.365 RESID 122 (Y): H 8.110 8.110 7.733 0.377 RESID 123 (G): N 109.613 109.613 104.584 5.029 RESID 123 (G): C 172.370 172.370 174.996 -2.626 RESID 123 (G): CA 45.016 45.016 45.712 -0.695 RESID 123 (G): H 7.970 7.970 8.416 -0.446 RESID 124 (K): N 118.288 118.288 118.526 -0.238 RESID 124 (K): HA 4.340 4.340 4.357 -0.017 RESID 124 (K): C 174.514 174.514 175.945 -1.431 RESID 124 (K): CA 55.440 55.440 55.970 -0.530 RESID 124 (K): CB 33.908 33.908 34.329 -0.421 RESID 124 (K): H 7.540 7.540 7.902 -0.362 N HA C CA CB H RESID 7 (E): 0.742 -0.266 0.385 0.384 -2.139 -0.154 RESID 8 (P): ----- -0.305 ----- 0.177 -1.022 ----- RESID 9 (K): 1.998 0.083 -0.870 0.569 -0.376 0.478 RESID 10 (P): ----- -0.717 ----- 0.754 -0.339 ----- RESID 11 (G): -1.701 ----- -1.995 -0.074 ----- 0.173 RESID 12 (D): -1.709 0.133 0.626 -0.187 1.593 0.288 RESID 13 (L): -6.596 0.432 0.805 -0.280 -0.715 0.335 RESID 14 (I): -5.923 0.074 -2.885 -3.495 0.666 0.104 RESID 15 (E): 0.496 -1.609 -1.896 -0.594 0.422 -0.558 RESID 16 (I): -1.573 -0.006 -0.827 1.269 4.252 -0.508 RESID 17 (F): -3.382 0.373 -0.772 -2.000 -2.177 -0.395 RESID 18 (R): 8.728 0.721 0.495 -3.355 0.654 -0.438 RESID 19 (L): -0.677 0.045 -0.221 2.259 -2.190 -0.344 RESID 20 (G): 3.687 ----- -0.310 -0.239 ----- 0.118 RESID 21 (Y): -3.215 0.290 -1.221 1.075 -1.867 -0.063 RESID 22 (E): -9.342 0.631 0.140 0.729 1.734 0.307 RESID 23 (H): 4.921 0.995 -0.734 0.434 1.759 0.470 RESID 24 (W): 3.790 0.107 -1.471 -0.658 1.231 -1.770 RESID 25 (A): 0.001 -0.570 -1.996 -1.014 -0.164 -0.067 RESID 26 (L): -2.215 -0.074 -0.051 0.641 0.948 -0.335 RESID 27 (Y): -1.429 0.018 -0.517 1.506 1.542 1.306 RESID 28 (I): -2.209 0.399 -0.706 -1.463 0.563 0.463 RESID 29 (G): ----- ----- ----- -0.367 ----- -0.631 RESID 30 (D): ----- 0.077 -51.777 -0.487 0.507 ----- RESID 31 (G): 15.141 ----- 1.450 0.628 ----- 0.399 RESID 32 (Y): -1.494 -0.076 -0.248 0.505 1.354 0.743 RESID 33 (V): -4.428 0.059 0.119 -1.936 -1.136 -0.020 RESID 34 (I): -2.555 0.408 -0.364 0.169 0.465 0.364 RESID 35 (H): 1.963 -0.073 -2.340 -0.392 2.390 0.071 RESID 36 (L): -0.890 0.010 -2.773 -0.786 -0.361 0.604 RESID 37 (A): -1.879 -0.063 -0.894 -0.277 1.062 -0.586 RESID 39 (P): ----- -0.101 ----- -1.155 -0.298 ----- RESID 41 (E): ----- 0.226 ----- -0.163 0.806 ----- RESID 42 (Y): ----- 0.151 ----- ----- ----- ----- RESID 43 (P): ----- 0.101 ----- -1.308 0.038 ----- RESID 44 (G): -0.254 ----- -0.380 0.103 ----- -0.565 RESID 45 (A): -0.178 -0.225 -3.963 0.973 -0.411 0.738 RESID 46 (G): 0.882 ----- 0.151 0.184 ----- 0.248 RESID 47 (S): ----- ----- 3.679 3.354 11.913 ----- RESID 48 (S): -0.652 -0.001 3.242 -7.369 5.590 -0.696 RESID 49 (S): ----- -0.011 0.043 -0.302 -0.342 ----- RESID 50 (V): -0.261 -0.304 2.081 0.259 -1.205 -0.190 RESID 51 (F): ----- 0.040 ----- -0.680 -1.898 ----- RESID 52 (S): -3.123 -0.141 0.487 -0.219 1.593 -0.130 RESID 53 (V): -3.301 -0.100 1.971 1.158 -1.999 0.532 RESID 54 (L): -5.103 -0.066 2.043 -0.137 -0.459 -0.335 RESID 55 (S): -4.450 -0.138 ----- 0.141 0.812 -0.147 RESID 56 (N): ----- 0.276 2.058 -0.953 -0.416 ----- RESID 57 (S): 0.943 0.268 0.617 0.768 -1.411 0.453 RESID 58 (A): 2.493 -0.087 -1.002 -0.327 1.528 -0.049 RESID 59 (E): -3.521 -0.056 0.883 -0.577 -0.100 -0.033 RESID 60 (V): -1.866 0.343 1.473 -0.186 -0.831 -0.430 RESID 61 (K): 0.820 0.407 -0.108 0.648 2.756 0.200 RESID 62 (R): 4.823 0.276 0.960 -0.489 -1.823 0.377 RESID 63 (E): 5.925 0.289 0.336 -0.962 5.413 -0.135 RESID 64 (R): 2.706 -0.353 -0.016 0.794 -1.367 0.606 RESID 65 (L): -0.442 -0.264 -0.040 0.345 -0.386 0.122 RESID 66 (E): -0.970 -0.067 0.370 0.232 0.597 0.599 RESID 67 (D): -2.041 -0.042 ----- -0.199 -0.461 -0.714 RESID 68 (V): -0.317 0.052 -0.302 -1.094 0.282 -0.629 RESID 69 (V): 2.747 -0.269 1.000 0.872 0.804 -0.071 RESID 70 (G): -2.296 ----- 0.590 0.755 ----- -0.563 RESID 71 (G): -0.016 ----- -0.602 0.524 ----- 0.305 RESID 72 (C): -0.454 -0.027 -0.703 0.594 -0.291 -0.094 RESID 73 (C): -0.628 -0.141 -0.379 0.481 -0.919 0.288 RESID 74 (Y): 2.001 0.033 -0.967 -1.246 1.022 0.015 RESID 75 (R): -1.953 -0.048 0.172 0.428 -2.630 0.102 RESID 76 (V): 2.002 -0.065 1.037 1.045 -0.678 0.087 RESID 77 (N): 0.184 0.024 -2.247 -1.399 -1.794 -0.154 RESID 78 (N): 6.261 1.076 2.454 -1.858 -0.519 0.654 RESID 79 (S): 3.140 0.079 ----- 0.861 -0.453 -0.356 RESID 80 (L): 1.899 0.485 -0.917 -1.664 0.081 -0.165 RESID 81 (D): 2.787 0.664 -1.911 -0.928 -0.121 0.412 RESID 82 (H): ----- 0.193 -1.968 -0.741 -0.230 ----- RESID 83 (E): 0.891 0.335 -1.643 -1.137 3.067 -0.615 RESID 84 (Y): 7.070 0.130 -1.048 -2.560 2.242 0.862 RESID 85 (Q): -1.433 0.006 1.597 -0.006 -2.998 0.244 RESID 86 (P): ----- 0.090 0.300 -1.163 -0.350 ----- RESID 87 (R): 2.447 0.177 ----- -0.357 1.086 0.026 RESID 88 (P): ----- -0.001 ----- 0.396 0.554 ----- RESID 89 (V): -0.946 -0.200 -0.598 3.121 -0.432 0.446 RESID 90 (E): -2.548 0.051 0.797 -0.037 -0.681 0.486 RESID 91 (V): 0.133 0.063 0.561 -0.964 0.224 -0.512 RESID 92 (I): 0.652 -0.595 -0.678 0.862 0.528 0.726 RESID 93 (I): -5.064 -0.073 0.016 -0.796 -0.619 -0.082 RESID 94 (S): -0.985 -0.018 0.171 -0.107 ----- -0.389 RESID 95 (S): -1.404 0.128 0.497 0.461 -0.182 -0.086 RESID 96 (A): ----- -0.217 0.311 -0.228 1.360 -0.264 RESID 97 (K): -2.403 -0.248 0.896 1.254 0.194 0.257 RESID 98 (E): -1.098 -0.055 -0.797 -0.288 -0.146 -0.257 RESID 99 (M): -3.501 0.126 -0.991 -2.551 -0.232 -0.847 RESID 100 (V): 0.054 -0.267 0.964 0.960 -0.394 -1.018 RESID 101 (G): 0.294 ----- 0.586 -0.435 ----- 0.206 RESID 102 (Q): -1.280 -0.253 0.048 1.282 -1.079 -0.161 RESID 103 (K): 2.315 -0.045 1.990 -0.455 -1.911 0.024 RESID 104 (M): 0.350 -0.172 -0.263 -0.560 -0.570 -0.493 RESID 105 (K): 1.377 0.042 -0.830 -0.212 -1.101 -0.209 RESID 106 (Y): ----- ----- ----- 1.328 1.116 ----- RESID 107 (S): -0.386 -0.092 4.768 -2.126 9.319 0.327 RESID 108 (I): ----- -0.076 ----- 0.340 0.021 ----- RESID 109 (V): ----- 0.507 ----- -3.702 0.731 ----- RESID 110 (S): ----- -0.076 -2.874 -2.939 0.748 -0.279 RESID 111 (R): 0.086 0.023 -3.058 -2.372 1.092 0.522 RESID 112 (N): 2.506 0.188 -2.005 -1.397 -0.082 -0.460 RESID 113 (C): ----- -0.026 -0.906 -2.607 0.220 -0.970 RESID 114 (E): 3.932 -0.736 -1.152 -1.439 0.547 -1.149 RESID 115 (H): -0.843 -0.069 -0.077 -0.470 0.473 -0.722 RESID 116 (F): -4.396 0.263 ----- 0.100 0.784 -0.344 RESID 117 (V): -6.685 0.687 0.466 -0.962 -0.254 -1.053 RESID 118 (T): -0.296 0.057 1.690 -0.332 -0.220 0.033 RESID 119 (Q): 1.449 -0.090 ----- 0.142 -0.633 0.074 RESID 120 (L): 0.509 -0.179 -0.347 -0.140 0.090 -0.496 RESID 121 (R): 1.849 -0.362 -2.611 2.903 0.502 0.003 RESID 122 (Y): -9.518 0.335 -0.352 -1.991 1.365 0.377 RESID 123 (G): 5.029 ----- -2.626 -0.695 ----- -0.446 RESID 124 (K): -0.238 -0.017 -1.431 -0.530 -0.421 -0.362 DATA CS_STAT_INFO N RMS: 3.535 ppm Count: 95 Average Difference: 0.148 +/- 3.551 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 122 Average Difference: -0.064 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 5.435 ppm Count: 98 Average Difference: 0.708 +/- 5.416 ppm DATA CS_STAT_INFO CA RMS: 1.424 ppm Count: 116 Average Difference: 0.316 +/- 1.395 ppm DATA CS_STAT_INFO CB RMS: 2.052 ppm Count: 105 Average Difference: -0.320 +/- 2.037 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 99 Average Difference: 0.060 +/- 0.498 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 6 (Q): HA 4.299 4.299 4.074 0.225 RESID 6 (Q): CA 55.174 55.174 54.716 0.458 RESID 6 (Q): CB 29.776 29.776 27.712 2.063 RESID 7 (E): N 124.232 124.232 121.742 2.490 RESID 7 (E): HA 4.497 4.497 4.796 -0.299 RESID 7 (E): C 174.079 174.079 174.711 -0.632 RESID 7 (E): CA 53.950 53.950 52.733 1.217 RESID 7 (E): CB 29.912 29.912 29.870 0.042 RESID 7 (E): H 8.346 8.346 7.865 0.481 RESID 8 (P): HA 4.360 4.360 4.405 -0.045 RESID 8 (P): CA 62.398 62.398 62.319 0.079 RESID 8 (P): CB 31.400 31.400 31.941 -0.541 RESID 9 (K): N 122.291 122.291 119.736 2.555 RESID 9 (K): HA 4.886 4.886 4.855 0.031 RESID 9 (K): C 174.180 174.180 175.342 -1.162 RESID 9 (K): CA 53.070 53.070 52.230 0.841 RESID 9 (K): CB 32.224 32.224 33.015 -0.791 RESID 9 (K): H 9.360 9.360 8.281 1.079 RESID 10 (P): HA 3.910 3.910 4.736 -0.826 RESID 10 (P): CA 64.534 64.534 63.394 1.141 RESID 10 (P): CB 31.263 31.263 32.221 -0.959 RESID 11 (G): N 112.911 112.911 114.890 -1.979 RESID 11 (G): C 172.156 172.156 174.651 -2.495 RESID 11 (G): CA 44.963 44.963 45.306 -0.343 RESID 11 (G): H 9.370 9.370 9.089 0.281 RESID 12 (D): N 120.534 120.534 122.114 -1.580 RESID 12 (D): HA 4.870 4.870 5.005 -0.135 RESID 12 (D): C 175.879 175.879 175.030 0.849 RESID 12 (D): CA 55.120 55.120 53.728 1.392 RESID 12 (D): CB 42.845 42.845 42.620 0.225 RESID 12 (D): H 8.280 8.280 7.895 0.385 RESID 13 (L): N 119.585 119.585 120.749 -1.164 RESID 13 (L): HA 4.968 4.968 4.965 0.003 RESID 13 (L): C 176.156 176.156 176.826 -0.670 RESID 13 (L): CA 53.900 53.900 54.382 -0.482 RESID 13 (L): CB 41.246 41.246 41.809 -0.563 RESID 13 (L): H 9.084 9.084 8.071 1.013 RESID 14 (I): N 121.397 121.397 124.895 -3.498 RESID 14 (I): HA 4.610 4.610 4.718 -0.108 RESID 14 (I): C 172.370 172.370 175.605 -3.235 RESID 14 (I): CA 57.992 57.992 60.812 -2.820 RESID 14 (I): CB 39.097 39.097 38.169 0.928 RESID 14 (I): H 9.220 9.220 9.380 -0.160 RESID 15 (E): N 129.258 129.258 129.272 -0.014 RESID 15 (E): HA 3.246 3.246 4.230 -0.984 RESID 15 (E): C 173.896 173.896 174.956 -1.060 RESID 15 (E): CA 54.323 54.323 55.569 -1.246 RESID 15 (E): CB 31.698 31.698 30.744 0.954 RESID 15 (E): H 8.630 8.630 9.158 -0.528 RESID 16 (I): N 125.034 125.034 125.977 -0.943 RESID 16 (I): HA 4.120 4.120 4.606 -0.486 RESID 16 (I): C 175.452 175.452 174.850 0.602 RESID 16 (I): CA 60.500 60.500 59.886 0.614 RESID 16 (I): CB 40.200 40.200 41.715 -1.516 RESID 16 (I): H 8.568 8.568 9.089 -0.521 RESID 17 (F): N 126.755 126.755 128.116 -1.361 RESID 17 (F): HA 4.510 4.510 4.649 -0.139 RESID 17 (F): C 175.487 175.487 175.184 0.303 RESID 17 (F): CA 58.939 58.939 57.391 1.548 RESID 17 (F): CB 37.610 37.610 38.327 -0.717 RESID 17 (F): H 8.505 8.505 9.049 -0.544 RESID 18 (R): N 124.386 124.386 123.362 1.024 RESID 18 (R): HA 4.630 4.630 4.082 0.548 RESID 18 (R): C 175.244 175.244 176.574 -1.330 RESID 18 (R): CA 54.482 54.482 57.941 -3.459 RESID 18 (R): CB 30.206 30.206 30.808 -0.602 RESID 18 (R): H 7.699 7.699 8.200 -0.501 RESID 19 (L): N 121.271 121.271 113.216 8.055 RESID 19 (L): HA 4.440 4.440 4.664 -0.224 RESID 19 (L): C 176.337 176.337 176.452 -0.115 RESID 19 (L): CA 56.400 56.400 54.020 2.380 RESID 19 (L): CB 40.296 40.296 41.884 -1.588 RESID 19 (L): H 8.158 8.158 7.214 0.944 RESID 20 (G): N 115.594 115.594 105.606 9.988 RESID 20 (G): C 173.438 173.438 173.148 0.290 RESID 20 (G): CA 45.870 45.870 45.069 0.801 RESID 20 (G): H 8.679 8.679 7.872 0.807 RESID 21 (Y): N 115.815 115.815 117.780 -1.965 RESID 21 (Y): HA 4.760 4.760 4.581 0.179 RESID 21 (Y): C 171.973 171.973 173.495 -1.522 RESID 21 (Y): CA 56.800 56.800 56.534 0.266 RESID 21 (Y): CB 38.520 38.520 39.761 -1.241 RESID 21 (Y): H 7.430 7.430 7.043 0.387 RESID 22 (E): N 116.614 116.614 122.438 -5.824 RESID 22 (E): HA 5.170 5.170 4.468 0.702 RESID 22 (E): C 175.269 175.269 175.425 -0.156 RESID 22 (E): CA 56.190 56.190 56.819 -0.629 RESID 22 (E): CB 32.082 32.082 29.407 2.675 RESID 22 (E): H 8.240 8.240 7.544 0.696 RESID 23 (H): N 122.075 122.075 121.494 0.581 RESID 23 (H): HA 5.580 5.580 4.755 0.825 RESID 23 (H): C 172.584 172.584 173.600 -1.016 RESID 23 (H): CA 54.300 54.300 54.811 -0.511 RESID 23 (H): CB 34.388 34.388 34.150 0.238 RESID 23 (H): H 8.945 8.945 8.698 0.247 RESID 24 (W): N 124.449 124.449 122.226 2.223 RESID 24 (W): HA 5.690 5.690 5.509 0.181 RESID 24 (W): C 174.597 174.597 175.300 -0.703 RESID 24 (W): CA 55.705 55.705 55.996 -0.291 RESID 24 (W): CB 33.377 33.377 32.261 1.116 RESID 24 (W): H 6.819 6.819 8.026 -1.207 RESID 25 (A): N 121.132 121.132 120.944 0.188 RESID 25 (A): HA 4.876 4.876 5.705 -0.829 RESID 25 (A): C 173.041 173.041 175.059 -2.018 RESID 25 (A): CA 50.281 50.281 50.706 -0.425 RESID 25 (A): CB 22.953 22.953 23.387 -0.434 RESID 25 (A): H 9.340 9.340 9.484 -0.144 RESID 26 (L): N 122.445 122.445 121.942 0.503 RESID 26 (L): HA 5.260 5.260 5.321 -0.061 RESID 26 (L): C 175.848 175.848 175.555 0.293 RESID 26 (L): CA 53.365 53.365 52.802 0.563 RESID 26 (L): CB 45.343 45.343 45.188 0.155 RESID 26 (L): H 8.850 8.850 9.044 -0.194 RESID 27 (Y): N 127.978 127.978 129.285 -1.307 RESID 27 (Y): HA 4.770 4.770 4.778 -0.008 RESID 27 (Y): C 175.848 175.848 176.030 -0.182 RESID 27 (Y): CA 59.641 59.641 57.780 1.861 RESID 27 (Y): CB 38.670 38.670 37.179 1.491 RESID 27 (Y): H 9.747 9.747 8.459 1.288 RESID 28 (I): N 119.679 119.679 122.300 -2.621 RESID 28 (I): HA 4.557 4.557 4.228 0.329 RESID 28 (I): C 174.750 174.750 175.352 -0.602 RESID 28 (I): CA 60.519 60.519 61.701 -1.182 RESID 28 (I): CB 38.900 38.900 38.471 0.429 RESID 28 (I): H 8.207 8.207 7.739 0.468 RESID 29 (G): CA 44.000 44.000 44.380 -0.380 RESID 29 (G): H 6.600 6.600 7.304 -0.704 RESID 30 (D): HA 4.433 4.433 4.260 0.173 RESID 30 (D): C 124.898 124.898 176.756 -51.858 RESID 30 (D): CA 55.640 55.640 54.573 1.067 RESID 30 (D): CB 40.253 40.253 39.819 0.434 RESID 31 (G): N 124.953 124.953 112.080 12.873 RESID 31 (G): C 174.597 174.597 173.517 1.080 RESID 31 (G): CA 45.538 45.538 45.022 0.516 RESID 31 (G): H 8.123 8.123 7.974 0.149 RESID 32 (Y): N 120.143 120.143 121.066 -0.923 RESID 32 (Y): HA 4.930 4.930 5.234 -0.304 RESID 32 (Y): C 174.689 174.689 174.866 -0.177 RESID 32 (Y): CA 58.737 58.737 57.754 0.983 RESID 32 (Y): CB 42.026 42.026 41.108 0.918 RESID 32 (Y): H 7.840 7.840 7.386 0.454 RESID 33 (V): N 110.190 110.190 116.770 -6.580 RESID 33 (V): HA 5.460 5.460 5.359 0.101 RESID 33 (V): C 174.689 174.689 174.335 0.354 RESID 33 (V): CA 57.301 57.301 59.660 -2.358 RESID 33 (V): CB 35.157 35.157 36.042 -0.885 RESID 33 (V): H 9.250 9.250 9.447 -0.197 RESID 34 (I): N 119.366 119.366 123.328 -3.962 RESID 34 (I): HA 5.576 5.576 5.286 0.290 RESID 34 (I): C 174.666 174.666 175.581 -0.915 RESID 34 (I): CA 60.173 60.173 58.836 1.337 RESID 34 (I): CB 41.065 41.065 38.173 2.892 RESID 34 (I): H 9.086 9.086 8.820 0.266 RESID 35 (H): N 123.066 123.066 123.782 -0.716 RESID 35 (H): HA 5.150 5.150 5.524 -0.374 RESID 35 (H): C 170.661 170.661 172.937 -2.276 RESID 35 (H): CA 54.110 54.110 53.921 0.189 RESID 35 (H): CB 34.940 34.940 33.453 1.487 RESID 35 (H): H 9.120 9.120 9.341 -0.221 RESID 36 (L): N 123.412 123.412 121.872 1.540 RESID 36 (L): HA 4.130 4.130 4.520 -0.390 RESID 36 (L): C 172.919 172.919 175.158 -2.239 RESID 36 (L): CA 53.844 53.844 53.344 0.500 RESID 36 (L): CB 41.876 41.876 44.191 -2.315 RESID 36 (L): H 8.970 8.970 7.725 1.245 RESID 37 (A): N 129.220 129.220 128.720 0.500 RESID 37 (A): HA 4.380 4.380 4.945 -0.565 RESID 37 (A): C 174.536 174.536 174.866 -0.330 RESID 37 (A): CA 49.536 49.536 49.170 0.366 RESID 37 (A): CB 19.500 19.500 19.200 0.300 RESID 37 (A): H 8.106 8.106 8.900 -0.794 RESID 39 (P): HA 4.390 4.390 4.593 -0.203 RESID 39 (P): CA 63.000 63.000 62.217 0.783 RESID 39 (P): CB 32.000 32.000 32.691 -0.691 RESID 41 (E): HA 4.270 4.270 4.521 -0.251 RESID 41 (E): CA 56.245 56.245 56.205 0.040 RESID 41 (E): CB 30.514 30.514 31.404 -0.890 RESID 42 (Y): HA 4.799 4.799 4.409 0.390 RESID 43 (P): HA 4.420 4.420 4.138 0.282 RESID 43 (P): CA 63.480 63.480 63.779 -0.298 RESID 43 (P): CB 31.800 31.800 31.462 0.338 RESID 44 (G): N 109.025 109.025 107.138 1.887 RESID 44 (G): C 173.926 173.926 173.346 0.580 RESID 44 (G): CA 45.069 45.069 44.446 0.623 RESID 44 (G): H 8.020 8.020 7.666 0.354 RESID 45 (A): N 123.500 123.500 124.051 -0.551 RESID 45 (A): HA 4.327 4.327 4.625 -0.298 RESID 45 (A): C 173.962 173.962 177.390 -3.428 RESID 45 (A): CA 52.800 52.800 51.500 1.300 RESID 45 (A): CB 19.470 19.470 20.512 -1.042 RESID 45 (A): H 8.100 8.100 8.194 -0.094 RESID 46 (G): N 108.126 108.126 107.985 0.141 RESID 46 (G): C 174.292 174.292 175.031 -0.739 RESID 46 (G): CA 45.293 45.293 44.225 1.068 RESID 46 (G): H 8.420 8.420 8.376 0.044 RESID 47 (S): C 178.417 178.417 175.320 3.097 RESID 47 (S): CA 59.694 59.694 60.349 -0.655 RESID 47 (S): CB 75.808 75.808 63.509 12.299 RESID 48 (S): N 117.944 117.944 114.835 3.109 RESID 48 (S): HA 4.267 4.267 4.417 -0.150 RESID 48 (S): C 178.417 178.417 175.379 3.038 RESID 48 (S): CA 53.259 53.259 59.965 -6.706 RESID 48 (S): CB 68.612 68.612 63.461 5.151 RESID 48 (S): H 8.074 8.074 8.068 0.006 RESID 49 (S): HA 4.456 4.456 4.499 -0.043 RESID 49 (S): C 174.628 174.628 174.113 0.515 RESID 49 (S): CA 58.530 58.530 60.029 -1.499 RESID 49 (S): CB 63.582 63.582 64.483 -0.901 RESID 50 (V): N 120.507 120.507 118.574 1.933 RESID 50 (V): HA 4.059 4.059 4.131 -0.072 RESID 50 (V): C 175.818 175.818 174.355 1.463 RESID 50 (V): CA 62.700 62.700 61.888 0.812 RESID 50 (V): CB 32.416 32.416 33.452 -1.036 RESID 50 (V): H 7.924 7.924 8.041 -0.117 RESID 51 (F): HA 4.630 4.630 4.879 -0.249 RESID 51 (F): CA 57.939 57.939 57.409 0.530 RESID 51 (F): CB 39.470 39.470 39.178 0.292 RESID 52 (S): N 116.798 116.798 115.441 1.357 RESID 52 (S): HA 4.436 4.436 4.332 0.104 RESID 52 (S): C 174.445 174.445 174.028 0.417 RESID 52 (S): CA 58.311 58.311 58.750 -0.439 RESID 52 (S): CB 63.889 63.889 62.935 0.954 RESID 52 (S): H 8.029 8.029 7.762 0.267 RESID 53 (V): N 120.917 120.917 116.026 4.891 RESID 53 (V): HA 4.093 4.093 4.248 -0.155 RESID 53 (V): C 176.184 176.184 175.018 1.166 RESID 53 (V): CA 62.725 62.725 60.407 2.318 RESID 53 (V): CB 32.416 32.416 34.316 -1.900 RESID 53 (V): H 8.013 8.013 7.140 0.873 RESID 54 (L): N 123.756 123.756 123.244 0.512 RESID 54 (L): HA 4.380 4.380 4.644 -0.264 RESID 54 (L): C 177.313 177.313 177.130 0.183 RESID 54 (L): CA 55.287 55.287 55.151 0.136 RESID 54 (L): CB 42.172 42.172 42.469 -0.297 RESID 54 (L): H 8.118 8.118 8.511 -0.393 RESID 55 (S): N 115.595 115.595 115.177 0.418 RESID 55 (S): HA 4.467 4.467 4.585 -0.118 RESID 55 (S): CA 58.365 58.365 57.602 0.763 RESID 55 (S): CB 63.793 63.793 64.263 -0.470 RESID 55 (S): H 8.113 8.113 8.476 -0.363 RESID 56 (N): HA 4.900 4.900 4.549 0.351 RESID 56 (N): C 174.781 174.781 174.210 0.571 RESID 56 (N): CA 52.900 52.900 53.408 -0.508 RESID 56 (N): CB 39.200 39.200 38.946 0.254 RESID 57 (S): N 115.099 115.099 113.625 1.474 RESID 57 (S): HA 4.710 4.710 4.366 0.344 RESID 57 (S): C 172.919 172.919 173.512 -0.593 RESID 57 (S): CA 58.311 58.311 57.269 1.042 RESID 57 (S): CB 64.754 64.754 64.507 0.247 RESID 57 (S): H 8.090 8.090 7.913 0.177 RESID 58 (A): N 125.210 125.210 122.899 2.311 RESID 58 (A): HA 4.513 4.513 4.531 -0.018 RESID 58 (A): C 174.658 174.658 176.058 -1.400 RESID 58 (A): CA 51.079 51.079 51.860 -0.781 RESID 58 (A): CB 22.377 22.377 20.067 2.309 RESID 58 (A): H 8.550 8.550 8.482 0.068 RESID 59 (E): N 120.283 120.283 125.335 -5.052 RESID 59 (E): HA 5.033 5.033 5.189 -0.156 RESID 59 (E): C 176.123 176.123 175.688 0.435 RESID 59 (E): CA 53.884 53.884 53.867 0.017 RESID 59 (E): CB 34.292 34.292 33.447 0.845 RESID 59 (E): H 8.145 8.145 8.271 -0.126 RESID 60 (V): N 125.217 125.217 126.690 -1.473 RESID 60 (V): HA 4.330 4.330 4.282 0.048 RESID 60 (V): C 176.733 176.733 175.403 1.330 RESID 60 (V): CA 62.678 62.678 62.415 0.263 RESID 60 (V): CB 30.670 30.670 31.270 -0.600 RESID 60 (V): H 8.509 8.509 8.971 -0.462 RESID 61 (K): N 129.209 129.209 127.700 1.509 RESID 61 (K): HA 4.900 4.900 4.763 0.137 RESID 61 (K): C 174.109 174.109 174.094 0.015 RESID 61 (K): CA 55.392 55.392 54.371 1.020 RESID 61 (K): CB 37.944 37.944 36.711 1.233 RESID 61 (K): H 9.070 9.070 8.884 0.186 RESID 62 (R): N 123.674 123.674 123.471 0.203 RESID 62 (R): HA 5.690 5.690 5.058 0.632 RESID 62 (R): C 175.757 175.757 175.834 -0.077 RESID 62 (R): CA 54.323 54.323 55.868 -1.545 RESID 62 (R): CB 32.082 32.082 31.852 0.230 RESID 62 (R): H 8.811 8.811 8.626 0.185 RESID 63 (E): N 124.876 124.876 126.010 -1.134 RESID 63 (E): HA 4.990 4.990 4.703 0.287 RESID 63 (E): C 174.536 174.536 173.872 0.664 RESID 63 (E): CA 54.754 54.754 54.951 -0.197 RESID 63 (E): CB 36.983 36.983 34.034 2.949 RESID 63 (E): H 8.985 8.985 9.343 -0.358 RESID 64 (R): N 121.803 121.803 121.994 -0.191 RESID 64 (R): HA 3.937 3.937 4.630 -0.693 RESID 64 (R): C 177.801 177.801 177.294 0.507 RESID 64 (R): CA 56.822 56.822 55.678 1.145 RESID 64 (R): CB 29.488 29.488 31.115 -1.627 RESID 64 (R): H 9.280 9.280 8.657 0.623 RESID 65 (L): N 124.627 124.627 125.809 -1.182 RESID 65 (L): HA 3.560 3.560 3.865 -0.305 RESID 65 (L): C 177.649 177.649 177.584 0.065 RESID 65 (L): CA 58.950 58.950 58.958 -0.008 RESID 65 (L): CB 41.595 41.595 41.961 -0.366 RESID 65 (L): H 8.840 8.840 8.758 0.082 RESID 66 (E): N 115.380 115.380 116.905 -1.525 RESID 66 (E): HA 3.840 3.840 3.871 -0.031 RESID 66 (E): C 178.534 178.534 177.993 0.541 RESID 66 (E): CA 59.481 59.481 59.066 0.415 RESID 66 (E): CB 29.103 29.103 28.060 1.043 RESID 66 (E): H 9.411 9.411 8.660 0.751 RESID 67 (D): N 118.581 118.581 120.693 -2.112 RESID 67 (D): HA 4.460 4.460 4.471 -0.011 RESID 67 (D): CA 56.503 56.503 57.011 -0.508 RESID 67 (D): CB 40.592 40.592 41.257 -0.665 RESID 67 (D): H 6.829 6.829 7.567 -0.738 RESID 68 (V): N 119.976 119.976 120.947 -0.971 RESID 68 (V): HA 3.640 3.640 3.544 0.096 RESID 68 (V): C 177.618 177.618 178.337 -0.719 RESID 68 (V): CA 65.070 65.070 66.049 -0.980 RESID 68 (V): CB 32.082 32.082 31.758 0.324 RESID 68 (V): H 7.410 7.410 7.813 -0.403 RESID 69 (V): N 116.944 116.944 117.544 -0.600 RESID 69 (V): HA 3.520 3.520 3.692 -0.172 RESID 69 (V): C 178.412 178.412 177.099 1.313 RESID 69 (V): CA 65.337 65.337 64.797 0.540 RESID 69 (V): CB 32.036 32.036 32.066 -0.030 RESID 69 (V): H 8.270 8.270 8.421 -0.151 RESID 70 (G): N 107.728 107.728 106.609 1.119 RESID 70 (G): C 175.604 175.604 175.424 0.180 RESID 70 (G): CA 47.409 47.409 45.853 1.556 RESID 70 (G): H 7.410 7.410 8.198 -0.788 RESID 71 (G): N 110.879 110.879 107.193 3.686 RESID 71 (G): C 174.597 174.597 175.040 -0.443 RESID 71 (G): CA 45.176 45.176 45.195 -0.019 RESID 71 (G): H 8.850 8.850 8.659 0.191 RESID 72 (C): N 118.581 118.581 119.604 -1.023 RESID 72 (C): HA 4.510 4.510 4.690 -0.180 RESID 72 (C): C 174.262 174.262 175.023 -0.761 RESID 72 (C): CA 60.013 60.013 58.687 1.326 RESID 72 (C): CB 29.295 29.295 29.203 0.092 RESID 72 (C): H 7.643 7.643 7.761 -0.118 RESID 73 (C): N 120.200 120.200 121.184 -0.984 RESID 73 (C): HA 4.534 4.534 4.461 0.073 RESID 73 (C): C 173.377 173.377 173.663 -0.286 RESID 73 (C): CA 59.588 59.588 59.861 -0.273 RESID 73 (C): CB 28.046 28.046 27.497 0.549 RESID 73 (C): H 9.000 9.000 8.647 0.353 RESID 74 (Y): N 119.073 119.073 118.444 0.629 RESID 74 (Y): HA 5.590 5.590 5.601 -0.011 RESID 74 (Y): C 173.177 173.177 173.963 -0.786 RESID 74 (Y): CA 55.286 55.286 56.646 -1.360 RESID 74 (Y): CB 41.876 41.876 41.608 0.268 RESID 74 (Y): H 8.145 8.145 8.152 -0.007 RESID 75 (R): N 115.555 115.555 117.406 -1.851 RESID 75 (R): HA 4.630 4.630 4.552 0.078 RESID 75 (R): C 174.323 174.323 173.348 0.975 RESID 75 (R): CA 53.850 53.850 55.041 -1.191 RESID 75 (R): CB 33.100 33.100 33.176 -0.076 RESID 75 (R): H 9.010 9.010 8.991 0.019 RESID 76 (V): N 123.081 123.081 121.128 1.953 RESID 76 (V): HA 4.559 4.559 5.305 -0.746 RESID 76 (V): C 176.794 176.794 175.825 0.969 RESID 76 (V): CA 62.885 62.885 60.656 2.229 RESID 76 (V): CB 32.178 32.178 33.580 -1.402 RESID 76 (V): H 8.516 8.516 8.421 0.095 RESID 77 (N): N 125.850 125.850 122.993 2.857 RESID 77 (N): HA 4.870 4.870 4.946 -0.076 RESID 77 (N): C 173.420 173.420 173.766 -0.346 RESID 77 (N): CA 52.036 52.036 52.535 -0.499 RESID 77 (N): CB 38.520 38.520 42.416 -3.896 RESID 77 (N): H 8.830 8.830 9.125 -0.295 RESID 78 (N): N 124.122 124.122 120.551 3.571 RESID 78 (N): HA 5.340 5.340 5.198 0.142 RESID 78 (N): C 178.320 178.320 175.924 2.396 RESID 78 (N): CA 51.974 51.974 53.182 -1.208 RESID 78 (N): CB 37.070 37.070 40.084 -3.014 RESID 78 (N): H 8.674 8.674 8.799 -0.125 RESID 79 (S): N 117.790 117.790 118.016 -0.226 RESID 79 (S): HA 4.130 4.130 4.129 0.001 RESID 79 (S): CA 62.100 62.100 62.442 -0.342 RESID 79 (S): CB 63.000 63.000 63.456 -0.456 RESID 79 (S): H 8.120 8.120 8.723 -0.603 RESID 80 (L): N 121.409 121.409 118.420 2.989 RESID 80 (L): HA 4.470 4.470 4.199 0.271 RESID 80 (L): C 177.679 177.679 177.530 0.149 RESID 80 (L): CA 55.759 55.759 56.582 -0.823 RESID 80 (L): CB 41.500 41.500 42.517 -1.018 RESID 80 (L): H 7.995 7.995 8.214 -0.219 RESID 81 (D): N 121.703 121.703 118.224 3.479 RESID 81 (D): HA 5.126 5.126 4.331 0.795 RESID 81 (D): C 176.794 176.794 177.786 -0.992 RESID 81 (D): CA 56.400 56.400 57.880 -1.480 RESID 81 (D): CB 40.250 40.250 40.252 -0.002 RESID 81 (D): H 8.343 8.343 8.378 -0.035 RESID 82 (H): HA 4.460 4.460 4.314 0.146 RESID 82 (H): C 175.269 175.269 176.112 -0.843 RESID 82 (H): CA 57.900 57.900 58.754 -0.854 RESID 82 (H): CB 29.766 29.766 29.945 -0.179 RESID 83 (E): N 118.678 118.678 118.431 0.247 RESID 83 (E): HA 4.160 4.160 4.024 0.136 RESID 83 (E): C 174.903 174.903 177.819 -2.916 RESID 83 (E): CA 56.800 56.800 57.612 -0.812 RESID 83 (E): CB 32.563 32.563 29.669 2.894 RESID 83 (E): H 7.480 7.480 7.826 -0.346 RESID 84 (Y): N 119.069 119.069 117.943 1.126 RESID 84 (Y): HA 4.730 4.730 4.455 0.275 RESID 84 (Y): C 173.346 173.346 176.193 -2.847 RESID 84 (Y): CA 55.095 55.095 59.371 -4.276 RESID 84 (Y): CB 41.449 41.449 39.482 1.967 RESID 84 (Y): H 8.207 8.207 7.411 0.796 RESID 85 (Q): N 119.850 119.850 116.054 3.796 RESID 85 (Q): HA 4.792 4.792 4.877 -0.085 RESID 85 (Q): C 175.238 175.238 173.914 1.324 RESID 85 (Q): CA 53.100 53.100 52.844 0.256 RESID 85 (Q): CB 29.488 29.488 29.771 -0.283 RESID 85 (Q): H 8.388 8.388 7.586 0.802 RESID 86 (P): HA 4.440 4.440 4.335 0.105 RESID 86 (P): C 176.916 176.916 176.624 0.292 RESID 86 (P): CA 62.600 62.600 63.551 -0.951 RESID 86 (P): CB 31.648 31.648 31.965 -0.317 RESID 87 (R): N 120.985 120.985 117.562 3.423 RESID 87 (R): HA 4.410 4.410 4.239 0.171 RESID 87 (R): CA 55.600 55.600 55.609 -0.009 RESID 87 (R): CB 30.670 30.670 28.689 1.980 RESID 87 (R): H 8.271 8.271 8.235 0.036 RESID 88 (P): HA 4.470 4.470 4.559 -0.089 RESID 88 (P): CA 63.200 63.200 62.431 0.769 RESID 88 (P): CB 32.270 32.270 31.228 1.042 RESID 89 (V): N 125.533 125.533 125.190 0.343 RESID 89 (V): HA 3.490 3.490 3.535 -0.045 RESID 89 (V): C 176.733 176.733 177.360 -0.627 RESID 89 (V): CA 67.473 67.473 66.767 0.706 RESID 89 (V): CB 31.700 31.700 31.806 -0.106 RESID 89 (V): H 8.708 8.708 7.750 0.958 RESID 90 (E): N 117.208 117.208 117.468 -0.260 RESID 90 (E): HA 4.010 4.010 3.982 0.028 RESID 90 (E): C 179.510 179.510 178.388 1.122 RESID 90 (E): CA 59.800 59.800 59.490 0.310 RESID 90 (E): CB 28.719 28.719 29.133 -0.414 RESID 90 (E): H 9.360 9.360 8.472 0.888 RESID 91 (V): N 119.850 119.850 120.354 -0.504 RESID 91 (V): HA 3.840 3.840 3.786 0.054 RESID 91 (V): C 178.381 178.381 178.184 0.197 RESID 91 (V): CA 64.906 64.906 65.849 -0.943 RESID 91 (V): CB 31.890 31.890 31.032 0.859 RESID 91 (V): H 7.137 7.137 7.805 -0.668 RESID 92 (I): N 122.443 122.443 121.523 0.920 RESID 92 (I): HA 3.300 3.300 3.860 -0.560 RESID 92 (I): C 177.766 177.766 179.394 -1.628 RESID 92 (I): CA 66.448 66.448 63.056 3.392 RESID 92 (I): CB 38.663 38.663 36.469 2.194 RESID 92 (I): H 8.010 8.010 8.178 -0.168 RESID 93 (I): N 115.255 115.255 120.676 -5.421 RESID 93 (I): HA 3.514 3.514 3.552 -0.038 RESID 93 (I): C 177.984 177.984 177.834 0.150 RESID 93 (I): CA 64.959 64.959 65.940 -0.981 RESID 93 (I): CB 36.933 36.933 37.351 -0.418 RESID 93 (I): H 8.310 8.310 8.649 -0.339 RESID 94 (S): N 115.268 115.268 115.446 -0.178 RESID 94 (S): HA 4.120 4.120 4.038 0.082 RESID 94 (S): C 176.886 176.886 176.609 0.277 RESID 94 (S): CA 62.300 62.300 61.751 0.549 RESID 94 (S): H 7.929 7.929 8.418 -0.489 RESID 95 (S): N 117.795 117.795 117.798 -0.003 RESID 95 (S): HA 4.218 4.218 4.172 0.046 RESID 95 (S): C 176.886 176.886 176.505 0.381 RESID 95 (S): CA 62.100 62.100 61.583 0.517 RESID 95 (S): CB 63.000 63.000 62.812 0.188 RESID 95 (S): H 8.160 8.160 8.299 -0.139 RESID 96 (A): HA 3.900 3.900 4.043 -0.143 RESID 96 (A): C 179.510 179.510 179.586 -0.076 RESID 96 (A): CA 55.120 55.120 55.131 -0.011 RESID 96 (A): CB 19.686 19.686 18.340 1.346 RESID 96 (A): H 8.106 8.106 8.107 -0.001 RESID 97 (K): N 115.846 115.846 117.798 -1.952 RESID 97 (K): HA 3.800 3.800 4.021 -0.221 RESID 97 (K): C 179.711 179.711 179.721 -0.010 RESID 97 (K): CA 60.226 60.226 59.413 0.813 RESID 97 (K): CB 32.563 32.563 32.281 0.282 RESID 97 (K): H 8.240 8.240 7.830 0.410 RESID 98 (E): N 117.018 117.018 118.025 -1.007 RESID 98 (E): HA 4.140 4.140 4.150 -0.010 RESID 98 (E): C 177.313 177.313 177.989 -0.676 RESID 98 (E): CA 58.099 58.099 58.335 -0.236 RESID 98 (E): CB 29.918 29.918 29.934 -0.016 RESID 98 (E): H 7.500 7.500 8.079 -0.579 RESID 99 (M): N 114.669 114.669 113.025 1.644 RESID 99 (M): HA 4.520 4.520 4.506 0.014 RESID 99 (M): C 175.909 175.909 176.098 -0.189 RESID 99 (M): CA 55.049 55.049 56.132 -1.083 RESID 99 (M): CB 33.716 33.716 33.262 0.454 RESID 99 (M): H 7.380 7.380 7.842 -0.462 RESID 100 (V): N 119.167 119.167 120.701 -1.534 RESID 100 (V): HA 3.250 3.250 3.716 -0.466 RESID 100 (V): C 177.038 177.038 176.813 0.225 RESID 100 (V): CA 65.916 65.916 65.082 0.834 RESID 100 (V): CB 31.410 31.410 30.527 0.883 RESID 100 (V): H 7.060 7.060 7.435 -0.375 RESID 101 (G): N 116.705 116.705 116.366 0.339 RESID 101 (G): C 174.750 174.750 174.689 0.061 RESID 101 (G): CA 44.431 44.431 44.669 -0.238 RESID 101 (G): H 8.971 8.971 8.683 0.288 RESID 102 (Q): N 120.004 120.004 120.897 -0.893 RESID 102 (Q): HA 4.208 4.208 4.291 -0.083 RESID 102 (Q): C 174.994 174.994 174.970 0.024 RESID 102 (Q): CA 56.663 56.663 56.574 0.089 RESID 102 (Q): CB 29.000 29.000 29.852 -0.852 RESID 102 (Q): H 8.120 8.120 7.956 0.164 RESID 103 (K): N 120.534 120.534 121.562 -1.028 RESID 103 (K): HA 5.220 5.220 5.354 -0.134 RESID 103 (K): C 176.733 176.733 175.509 1.224 RESID 103 (K): CA 54.642 54.642 55.253 -0.611 RESID 103 (K): CB 34.196 34.196 35.456 -1.260 RESID 103 (K): H 8.343 8.343 8.529 -0.186 RESID 104 (M): N 119.872 119.872 121.692 -1.820 RESID 104 (M): HA 4.710 4.710 4.487 0.223 RESID 104 (M): C 174.231 174.231 174.706 -0.475 RESID 104 (M): CA 54.276 54.276 55.077 -0.801 RESID 104 (M): CB 36.695 36.695 36.596 0.099 RESID 104 (M): H 8.544 8.544 9.162 -0.618 RESID 105 (K): N 121.148 121.148 122.148 -1.000 RESID 105 (K): HA 4.370 4.370 4.493 -0.123 RESID 105 (K): C 175.517 175.517 175.178 0.339 RESID 105 (K): CA 57.000 57.000 56.425 0.575 RESID 105 (K): CB 32.851 32.851 32.675 0.176 RESID 105 (K): H 8.330 8.330 7.608 0.722 RESID 106 (Y): CA 59.647 59.647 59.108 0.539 RESID 106 (Y): CB 38.086 38.086 38.595 -0.509 RESID 107 (S): N 114.669 114.669 111.988 2.681 RESID 107 (S): HA 4.507 4.507 4.661 -0.154 RESID 107 (S): C 178.002 178.002 172.916 5.086 RESID 107 (S): CA 55.552 55.552 56.020 -0.469 RESID 107 (S): CB 74.790 74.790 64.677 10.113 RESID 107 (S): H 8.290 8.290 7.530 0.760 RESID 108 (I): HA 4.221 4.221 3.481 0.740 RESID 108 (I): CA 60.800 60.800 61.106 -0.306 RESID 108 (I): CB 38.400 38.400 37.459 0.941 RESID 109 (V): HA 4.130 4.130 3.698 0.432 RESID 109 (V): CA 62.670 62.670 66.511 -3.841 RESID 109 (V): CB 32.530 32.530 31.421 1.109 RESID 110 (S): HA 4.360 4.360 4.354 0.006 RESID 110 (S): C 174.079 174.079 176.851 -2.772 RESID 110 (S): CA 58.670 58.670 61.367 -2.697 RESID 110 (S): CB 63.736 63.736 62.882 0.854 RESID 110 (S): H 8.130 8.130 8.292 -0.162 RESID 111 (R): N 121.671 121.671 122.837 -1.166 RESID 111 (R): HA 4.250 4.250 4.242 0.008 RESID 111 (R): C 175.391 175.391 178.605 -3.214 RESID 111 (R): CA 56.237 56.237 58.445 -2.208 RESID 111 (R): CB 30.687 30.687 29.740 0.947 RESID 111 (R): H 8.239 8.239 7.864 0.375 RESID 112 (N): N 121.899 121.899 118.777 3.122 RESID 112 (N): HA 4.790 4.790 4.649 0.141 RESID 112 (N): C 175.526 175.526 177.701 -2.175 RESID 112 (N): CA 55.705 55.705 56.435 -0.730 RESID 112 (N): CB 38.328 38.328 38.090 0.238 RESID 112 (N): H 8.110 8.110 8.679 -0.569 RESID 113 (C): HA 4.488 4.488 4.284 0.204 RESID 113 (C): C 176.337 176.337 176.468 -0.131 RESID 113 (C): CA 61.609 61.609 64.078 -2.469 RESID 113 (C): CB 27.200 27.200 27.732 -0.532 RESID 113 (C): H 7.120 7.120 8.299 -1.179 RESID 114 (E): N 124.923 124.923 120.604 4.319 RESID 114 (E): HA 3.448 3.448 3.951 -0.503 RESID 114 (E): C 177.862 177.862 178.868 -1.006 RESID 114 (E): CA 58.577 58.577 60.071 -1.494 RESID 114 (E): CB 30.110 30.110 29.638 0.472 RESID 114 (E): H 7.780 7.780 8.303 -0.523 RESID 115 (H): N 119.320 119.320 120.546 -1.226 RESID 115 (H): HA 4.370 4.370 4.291 0.079 RESID 115 (H): C 177.161 177.161 177.155 0.006 RESID 115 (H): CA 58.600 58.600 59.905 -1.305 RESID 115 (H): CB 30.400 30.400 29.959 0.441 RESID 115 (H): H 8.047 8.047 8.882 -0.835 RESID 116 (F): N 117.150 117.150 120.125 -2.975 RESID 116 (F): HA 4.350 4.350 4.073 0.277 RESID 116 (F): CA 61.077 61.077 61.027 0.050 RESID 116 (F): CB 39.700 39.700 39.094 0.606 RESID 116 (F): H 8.164 8.164 8.248 -0.084 RESID 117 (V): N 108.248 108.248 114.894 -6.646 RESID 117 (V): HA 3.850 3.850 2.970 0.880 RESID 117 (V): C 177.984 177.984 177.437 0.547 RESID 117 (V): CA 64.427 64.427 65.265 -0.838 RESID 117 (V): CB 30.398 30.398 30.545 -0.147 RESID 117 (V): H 7.142 7.142 8.352 -1.210 RESID 118 (T): N 117.385 117.385 117.637 -0.252 RESID 118 (T): HA 4.030 4.030 3.843 0.187 RESID 118 (T): C 178.253 178.253 176.685 1.568 RESID 118 (T): CA 66.714 66.714 66.765 -0.051 RESID 118 (T): CB 68.271 68.271 68.525 -0.254 RESID 118 (T): H 8.435 8.435 8.288 0.147 RESID 119 (Q): N 121.710 121.710 119.825 1.885 RESID 119 (Q): HA 3.890 3.890 3.940 -0.050 RESID 119 (Q): CA 58.849 58.849 58.391 0.458 RESID 119 (Q): CB 27.730 27.730 28.437 -0.707 RESID 119 (Q): H 8.063 8.063 7.678 0.385 RESID 120 (L): N 117.995 117.995 117.623 0.372 RESID 120 (L): HA 3.840 3.840 4.044 -0.204 RESID 120 (L): C 178.351 178.351 178.781 -0.430 RESID 120 (L): CA 57.360 57.360 57.221 0.139 RESID 120 (L): CB 42.076 42.076 42.399 -0.323 RESID 120 (L): H 6.858 6.858 7.365 -0.507 RESID 121 (R): N 117.193 117.193 117.145 0.048 RESID 121 (R): HA 3.920 3.920 4.031 -0.111 RESID 121 (R): C 175.330 175.330 177.887 -2.557 RESID 121 (R): CA 59.200 59.200 57.508 1.692 RESID 121 (R): CB 30.256 30.256 29.114 1.142 RESID 121 (R): H 7.650 7.650 7.929 -0.279 RESID 122 (Y): N 111.968 111.968 122.627 -10.659 RESID 122 (Y): HA 4.640 4.640 4.190 0.450 RESID 122 (Y): C 176.794 176.794 177.566 -0.772 RESID 122 (Y): CA 58.577 58.577 60.627 -2.050 RESID 122 (Y): CB 39.674 39.674 38.105 1.569 RESID 122 (Y): H 8.110 8.110 7.734 0.376 RESID 123 (G): N 109.613 109.613 106.012 3.601 RESID 123 (G): C 172.370 172.370 175.621 -3.251 RESID 123 (G): CA 45.016 45.016 46.885 -1.869 RESID 123 (G): H 7.970 7.970 8.062 -0.091 RESID 124 (K): N 118.288 118.288 118.184 0.104 RESID 124 (K): HA 4.340 4.340 4.477 -0.137 RESID 124 (K): C 174.514 174.514 175.526 -1.012 RESID 124 (K): CA 55.440 55.440 55.162 0.278 RESID 124 (K): CB 33.908 33.908 34.002 -0.094 RESID 124 (K): H 7.540 7.540 7.872 -0.332 N HA C CA CB H RESID 7 (E): 2.490 -0.299 -0.632 1.217 0.042 0.481 RESID 8 (P): ----- -0.045 ----- 0.079 -0.541 ----- RESID 9 (K): 2.555 0.031 -1.162 0.841 -0.791 1.079 RESID 10 (P): ----- -0.826 ----- 1.141 -0.959 ----- RESID 11 (G): -1.979 ----- -2.495 -0.343 ----- 0.281 RESID 12 (D): -1.580 -0.135 0.849 1.392 0.225 0.385 RESID 13 (L): -1.164 0.003 -0.670 -0.482 -0.563 1.013 RESID 14 (I): -3.498 -0.108 -3.235 -2.820 0.928 -0.160 RESID 15 (E): -0.014 -0.984 -1.060 -1.246 0.954 -0.528 RESID 16 (I): -0.943 -0.486 0.602 0.614 -1.516 -0.521 RESID 17 (F): -1.361 -0.139 0.303 1.548 -0.717 -0.544 RESID 18 (R): 1.024 0.548 -1.330 -3.459 -0.602 -0.501 RESID 19 (L): 8.055 -0.224 -0.115 2.380 -1.588 0.944 RESID 20 (G): 9.988 ----- 0.290 0.801 ----- 0.807 RESID 21 (Y): -1.965 0.179 -1.522 0.266 -1.241 0.387 RESID 22 (E): -5.824 0.702 -0.156 -0.629 2.675 0.696 RESID 23 (H): 0.581 0.825 -1.016 -0.511 0.238 0.247 RESID 24 (W): 2.223 0.181 -0.703 -0.291 1.116 -1.207 RESID 25 (A): 0.188 -0.829 -2.018 -0.425 -0.434 -0.144 RESID 26 (L): 0.503 -0.061 0.293 0.563 0.155 -0.194 RESID 27 (Y): -1.307 -0.008 -0.182 1.861 1.491 1.288 RESID 28 (I): -2.621 0.329 -0.602 -1.182 0.429 0.468 RESID 29 (G): ----- ----- ----- -0.380 ----- -0.704 RESID 30 (D): ----- 0.173 -51.858 1.067 0.434 ----- RESID 31 (G): 12.873 ----- 1.080 0.516 ----- 0.149 RESID 32 (Y): -0.923 -0.304 -0.177 0.983 0.918 0.454 RESID 33 (V): -6.580 0.101 0.354 -2.358 -0.885 -0.197 RESID 34 (I): -3.962 0.290 -0.915 1.337 2.892 0.266 RESID 35 (H): -0.716 -0.374 -2.276 0.189 1.487 -0.221 RESID 36 (L): 1.540 -0.390 -2.239 0.500 -2.315 1.245 RESID 37 (A): 0.500 -0.565 -0.330 0.366 0.300 -0.794 RESID 39 (P): ----- -0.203 ----- 0.783 -0.691 ----- RESID 41 (E): ----- -0.251 ----- 0.040 -0.890 ----- RESID 42 (Y): ----- 0.390 ----- ----- ----- ----- RESID 43 (P): ----- 0.282 ----- -0.298 0.338 ----- RESID 44 (G): 1.887 ----- 0.580 0.623 ----- 0.354 RESID 45 (A): -0.551 -0.298 -3.428 1.300 -1.042 -0.094 RESID 46 (G): 0.141 ----- -0.739 1.068 ----- 0.044 RESID 47 (S): ----- ----- 3.097 -0.655 12.299 ----- RESID 48 (S): 3.109 -0.150 3.038 -6.706 5.151 0.006 RESID 49 (S): ----- -0.043 0.515 -1.499 -0.901 ----- RESID 50 (V): 1.933 -0.072 1.463 0.812 -1.036 -0.117 RESID 51 (F): ----- -0.249 ----- 0.530 0.292 ----- RESID 52 (S): 1.357 0.104 0.417 -0.439 0.954 0.267 RESID 53 (V): 4.891 -0.155 1.166 2.318 -1.900 0.873 RESID 54 (L): 0.512 -0.264 0.183 0.136 -0.297 -0.393 RESID 55 (S): 0.418 -0.118 ----- 0.763 -0.470 -0.363 RESID 56 (N): ----- 0.351 0.571 -0.508 0.254 ----- RESID 57 (S): 1.474 0.344 -0.593 1.042 0.247 0.177 RESID 58 (A): 2.311 -0.018 -1.400 -0.781 2.309 0.068 RESID 59 (E): -5.052 -0.156 0.435 0.017 0.845 -0.126 RESID 60 (V): -1.473 0.048 1.330 0.263 -0.600 -0.462 RESID 61 (K): 1.509 0.137 0.015 1.020 1.233 0.186 RESID 62 (R): 0.203 0.632 -0.077 -1.545 0.230 0.185 RESID 63 (E): -1.134 0.287 0.664 -0.197 2.949 -0.358 RESID 64 (R): -0.191 -0.693 0.507 1.145 -1.627 0.623 RESID 65 (L): -1.182 -0.305 0.065 -0.008 -0.366 0.082 RESID 66 (E): -1.525 -0.031 0.541 0.415 1.043 0.751 RESID 67 (D): -2.112 -0.011 ----- -0.508 -0.665 -0.738 RESID 68 (V): -0.971 0.096 -0.719 -0.980 0.324 -0.403 RESID 69 (V): -0.600 -0.172 1.313 0.540 -0.030 -0.151 RESID 70 (G): 1.119 ----- 0.180 1.556 ----- -0.788 RESID 71 (G): 3.686 ----- -0.443 -0.019 ----- 0.191 RESID 72 (C): -1.023 -0.180 -0.761 1.326 0.092 -0.118 RESID 73 (C): -0.984 0.073 -0.286 -0.273 0.549 0.353 RESID 74 (Y): 0.629 -0.011 -0.786 -1.360 0.268 -0.007 RESID 75 (R): -1.851 0.078 0.975 -1.191 -0.076 0.019 RESID 76 (V): 1.953 -0.746 0.969 2.229 -1.402 0.095 RESID 77 (N): 2.857 -0.076 -0.346 -0.499 -3.896 -0.295 RESID 78 (N): 3.571 0.142 2.396 -1.208 -3.014 -0.125 RESID 79 (S): -0.226 0.001 ----- -0.342 -0.456 -0.603 RESID 80 (L): 2.989 0.271 0.149 -0.823 -1.018 -0.219 RESID 81 (D): 3.479 0.795 -0.992 -1.480 -0.002 -0.035 RESID 82 (H): ----- 0.146 -0.843 -0.854 -0.179 ----- RESID 83 (E): 0.247 0.136 -2.916 -0.812 2.894 -0.346 RESID 84 (Y): 1.126 0.275 -2.847 -4.276 1.967 0.796 RESID 85 (Q): 3.796 -0.085 1.324 0.256 -0.283 0.802 RESID 86 (P): ----- 0.105 0.292 -0.951 -0.317 ----- RESID 87 (R): 3.423 0.171 ----- -0.009 1.980 0.036 RESID 88 (P): ----- -0.089 ----- 0.769 1.042 ----- RESID 89 (V): 0.343 -0.045 -0.627 0.706 -0.106 0.958 RESID 90 (E): -0.260 0.028 1.122 0.310 -0.414 0.888 RESID 91 (V): -0.504 0.054 0.197 -0.943 0.859 -0.668 RESID 92 (I): 0.920 -0.560 -1.628 3.392 2.194 -0.168 RESID 93 (I): -5.421 -0.038 0.150 -0.981 -0.418 -0.339 RESID 94 (S): -0.178 0.082 0.277 0.549 ----- -0.489 RESID 95 (S): -0.003 0.046 0.381 0.517 0.188 -0.139 RESID 96 (A): ----- -0.143 -0.076 -0.011 1.346 -0.001 RESID 97 (K): -1.952 -0.221 -0.010 0.813 0.282 0.410 RESID 98 (E): -1.007 -0.010 -0.676 -0.236 -0.016 -0.579 RESID 99 (M): 1.644 0.014 -0.189 -1.083 0.454 -0.462 RESID 100 (V): -1.534 -0.466 0.225 0.834 0.883 -0.375 RESID 101 (G): 0.339 ----- 0.061 -0.238 ----- 0.288 RESID 102 (Q): -0.893 -0.083 0.024 0.089 -0.852 0.164 RESID 103 (K): -1.028 -0.134 1.224 -0.611 -1.260 -0.186 RESID 104 (M): -1.820 0.223 -0.475 -0.801 0.099 -0.618 RESID 105 (K): -1.000 -0.123 0.339 0.575 0.176 0.722 RESID 106 (Y): ----- ----- ----- 0.539 -0.509 ----- RESID 107 (S): 2.681 -0.154 5.086 -0.469 10.113 0.760 RESID 108 (I): ----- 0.740 ----- -0.306 0.941 ----- RESID 109 (V): ----- 0.432 ----- -3.841 1.109 ----- RESID 110 (S): ----- 0.006 -2.772 -2.697 0.854 -0.162 RESID 111 (R): -1.166 0.008 -3.214 -2.208 0.947 0.375 RESID 112 (N): 3.122 0.141 -2.175 -0.730 0.238 -0.569 RESID 113 (C): ----- 0.204 -0.131 -2.469 -0.532 -1.179 RESID 114 (E): 4.319 -0.503 -1.006 -1.494 0.472 -0.523 RESID 115 (H): -1.226 0.079 0.006 -1.305 0.441 -0.835 RESID 116 (F): -2.975 0.277 ----- 0.050 0.606 -0.084 RESID 117 (V): -6.646 0.880 0.547 -0.838 -0.147 -1.210 RESID 118 (T): -0.252 0.187 1.568 -0.051 -0.254 0.147 RESID 119 (Q): 1.885 -0.050 ----- 0.458 -0.707 0.385 RESID 120 (L): 0.372 -0.204 -0.430 0.139 -0.323 -0.507 RESID 121 (R): 0.048 -0.111 -2.557 1.692 1.142 -0.279 RESID 122 (Y): -10.659 0.450 -0.772 -2.050 1.569 0.376 RESID 123 (G): 3.601 ----- -3.251 -1.869 ----- -0.091 RESID 124 (K): 0.104 -0.137 -1.012 0.278 -0.094 -0.332 DATA CS_STAT_INFO N RMS: 3.139 ppm Count: 95 Average Difference: -0.197 +/- 3.150 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 122 Average Difference: -0.036 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 5.425 ppm Count: 98 Average Difference: 0.773 +/- 5.397 ppm DATA CS_STAT_INFO CA RMS: 1.398 ppm Count: 116 Average Difference: 0.169 +/- 1.394 ppm DATA CS_STAT_INFO CB RMS: 2.002 ppm Count: 105 Average Difference: -0.377 +/- 1.976 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 99 Average Difference: -0.003 +/- 0.541 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 6 (Q): HA 4.299 4.299 4.386 -0.087 RESID 6 (Q): CA 55.174 55.174 55.595 -0.421 RESID 6 (Q): CB 29.776 29.776 29.070 0.706 RESID 7 (E): N 124.232 124.232 124.861 -0.629 RESID 7 (E): HA 4.497 4.497 4.541 -0.044 RESID 7 (E): C 174.079 174.079 174.837 -0.758 RESID 7 (E): CA 53.950 53.950 53.483 0.467 RESID 7 (E): CB 29.912 29.912 30.612 -0.700 RESID 7 (E): H 8.346 8.346 8.630 -0.284 RESID 8 (P): HA 4.360 4.360 4.465 -0.105 RESID 8 (P): CA 62.398 62.398 62.391 0.007 RESID 8 (P): CB 31.400 31.400 32.516 -1.116 RESID 9 (K): N 122.291 122.291 120.357 1.934 RESID 9 (K): HA 4.886 4.886 4.750 0.136 RESID 9 (K): C 174.180 174.180 175.234 -1.054 RESID 9 (K): CA 53.070 53.070 52.334 0.736 RESID 9 (K): CB 32.224 32.224 32.846 -0.622 RESID 9 (K): H 9.360 9.360 8.276 1.084 RESID 10 (P): HA 3.910 3.910 4.703 -0.793 RESID 10 (P): CA 64.534 64.534 63.198 1.336 RESID 10 (P): CB 31.263 31.263 32.120 -0.856 RESID 11 (G): N 112.911 112.911 114.353 -1.442 RESID 11 (G): C 172.156 172.156 174.238 -2.082 RESID 11 (G): CA 44.963 44.963 45.504 -0.541 RESID 11 (G): H 9.370 9.370 9.207 0.163 RESID 12 (D): N 120.534 120.534 121.158 -0.624 RESID 12 (D): HA 4.870 4.870 4.975 -0.105 RESID 12 (D): C 175.879 175.879 173.882 1.997 RESID 12 (D): CA 55.120 55.120 52.879 2.241 RESID 12 (D): CB 42.845 42.845 43.472 -0.627 RESID 12 (D): H 8.280 8.280 8.021 0.259 RESID 13 (L): N 119.585 119.585 121.974 -2.389 RESID 13 (L): HA 4.968 4.968 5.208 -0.240 RESID 13 (L): C 176.156 176.156 175.410 0.746 RESID 13 (L): CA 53.900 53.900 53.996 -0.096 RESID 13 (L): CB 41.246 41.246 44.447 -3.201 RESID 13 (L): H 9.084 9.084 8.442 0.642 RESID 14 (I): N 121.397 121.397 126.172 -4.775 RESID 14 (I): HA 4.610 4.610 4.947 -0.337 RESID 14 (I): C 172.370 172.370 175.215 -2.845 RESID 14 (I): CA 57.992 57.992 60.019 -2.027 RESID 14 (I): CB 39.097 39.097 40.563 -1.466 RESID 14 (I): H 9.220 9.220 9.403 -0.183 RESID 15 (E): N 129.258 129.258 125.038 4.220 RESID 15 (E): HA 3.246 3.246 4.968 -1.722 RESID 15 (E): C 173.896 173.896 175.886 -1.990 RESID 15 (E): CA 54.323 54.323 55.379 -1.056 RESID 15 (E): CB 31.698 31.698 31.368 0.330 RESID 15 (E): H 8.630 8.630 9.195 -0.565 RESID 16 (I): N 125.034 125.034 124.577 0.457 RESID 16 (I): HA 4.120 4.120 4.500 -0.380 RESID 16 (I): C 175.452 175.452 174.891 0.561 RESID 16 (I): CA 60.500 60.500 60.289 0.211 RESID 16 (I): CB 40.200 40.200 41.256 -1.056 RESID 16 (I): H 8.568 8.568 9.301 -0.733 RESID 17 (F): N 126.755 126.755 128.990 -2.235 RESID 17 (F): HA 4.510 4.510 4.762 -0.252 RESID 17 (F): C 175.487 175.487 175.213 0.274 RESID 17 (F): CA 58.939 58.939 57.244 1.695 RESID 17 (F): CB 37.610 37.610 38.444 -0.834 RESID 17 (F): H 8.505 8.505 9.089 -0.584 RESID 18 (R): N 124.386 124.386 123.324 1.062 RESID 18 (R): HA 4.630 4.630 4.088 0.542 RESID 18 (R): C 175.244 175.244 176.587 -1.343 RESID 18 (R): CA 54.482 54.482 57.683 -3.201 RESID 18 (R): CB 30.206 30.206 30.693 -0.487 RESID 18 (R): H 7.699 7.699 8.107 -0.408 RESID 19 (L): N 121.271 121.271 113.608 7.663 RESID 19 (L): HA 4.440 4.440 4.595 -0.155 RESID 19 (L): C 176.337 176.337 176.418 -0.081 RESID 19 (L): CA 56.400 56.400 54.289 2.111 RESID 19 (L): CB 40.296 40.296 41.555 -1.259 RESID 19 (L): H 8.158 8.158 7.175 0.983 RESID 20 (G): N 115.594 115.594 105.710 9.884 RESID 20 (G): C 173.438 173.438 173.112 0.326 RESID 20 (G): CA 45.870 45.870 44.816 1.054 RESID 20 (G): H 8.679 8.679 7.657 1.022 RESID 21 (Y): N 115.815 115.815 118.507 -2.692 RESID 21 (Y): HA 4.760 4.760 4.694 0.066 RESID 21 (Y): C 171.973 171.973 173.410 -1.437 RESID 21 (Y): CA 56.800 56.800 56.542 0.258 RESID 21 (Y): CB 38.520 38.520 39.961 -1.441 RESID 21 (Y): H 7.430 7.430 7.174 0.256 RESID 22 (E): N 116.614 116.614 125.961 -9.347 RESID 22 (E): HA 5.170 5.170 4.469 0.701 RESID 22 (E): C 175.269 175.269 175.307 -0.038 RESID 22 (E): CA 56.190 56.190 56.333 -0.143 RESID 22 (E): CB 32.082 32.082 29.237 2.845 RESID 22 (E): H 8.240 8.240 8.166 0.074 RESID 23 (H): N 122.075 122.075 123.798 -1.723 RESID 23 (H): HA 5.580 5.580 4.713 0.867 RESID 23 (H): C 172.584 172.584 175.370 -2.786 RESID 23 (H): CA 54.300 54.300 54.669 -0.369 RESID 23 (H): CB 34.388 34.388 32.847 1.541 RESID 23 (H): H 8.945 8.945 8.896 0.049 RESID 24 (W): N 124.449 124.449 123.924 0.525 RESID 24 (W): HA 5.690 5.690 5.103 0.587 RESID 24 (W): C 174.597 174.597 175.670 -1.073 RESID 24 (W): CA 55.705 55.705 57.379 -1.674 RESID 24 (W): CB 33.377 33.377 30.808 2.569 RESID 24 (W): H 6.819 6.819 8.478 -1.659 RESID 25 (A): N 121.132 121.132 122.730 -1.598 RESID 25 (A): HA 4.876 4.876 5.656 -0.780 RESID 25 (A): C 173.041 173.041 175.158 -2.117 RESID 25 (A): CA 50.281 50.281 51.136 -0.856 RESID 25 (A): CB 22.953 22.953 23.288 -0.335 RESID 25 (A): H 9.340 9.340 9.561 -0.221 RESID 26 (L): N 122.445 122.445 124.125 -1.680 RESID 26 (L): HA 5.260 5.260 5.302 -0.042 RESID 26 (L): C 175.848 175.848 175.629 0.219 RESID 26 (L): CA 53.365 53.365 52.749 0.616 RESID 26 (L): CB 45.343 45.343 44.723 0.620 RESID 26 (L): H 8.850 8.850 9.051 -0.201 RESID 27 (Y): N 127.978 127.978 129.308 -1.330 RESID 27 (Y): HA 4.770 4.770 4.767 0.003 RESID 27 (Y): C 175.848 175.848 175.706 0.142 RESID 27 (Y): CA 59.641 59.641 58.115 1.526 RESID 27 (Y): CB 38.670 38.670 37.816 0.854 RESID 27 (Y): H 9.747 9.747 8.518 1.229 RESID 28 (I): N 119.679 119.679 123.249 -3.570 RESID 28 (I): HA 4.557 4.557 4.362 0.195 RESID 28 (I): C 174.750 174.750 175.299 -0.549 RESID 28 (I): CA 60.519 60.519 61.225 -0.706 RESID 28 (I): CB 38.900 38.900 38.877 0.023 RESID 28 (I): H 8.207 8.207 8.095 0.112 RESID 29 (G): CA 44.000 44.000 44.432 -0.432 RESID 29 (G): H 6.600 6.600 7.208 -0.608 RESID 30 (D): HA 4.433 4.433 4.281 0.152 RESID 30 (D): C 124.898 124.898 176.826 -51.928 RESID 30 (D): CA 55.640 55.640 54.781 0.859 RESID 30 (D): CB 40.253 40.253 40.166 0.086 RESID 31 (G): N 124.953 124.953 112.757 12.196 RESID 31 (G): C 174.597 174.597 173.470 1.127 RESID 31 (G): CA 45.538 45.538 45.196 0.342 RESID 31 (G): H 8.123 8.123 8.064 0.059 RESID 32 (Y): N 120.143 120.143 120.646 -0.503 RESID 32 (Y): HA 4.930 4.930 5.222 -0.292 RESID 32 (Y): C 174.689 174.689 174.733 -0.044 RESID 32 (Y): CA 58.737 58.737 57.605 1.132 RESID 32 (Y): CB 42.026 42.026 40.728 1.298 RESID 32 (Y): H 7.840 7.840 7.440 0.400 RESID 33 (V): N 110.190 110.190 116.889 -6.699 RESID 33 (V): HA 5.460 5.460 5.292 0.168 RESID 33 (V): C 174.689 174.689 174.687 0.002 RESID 33 (V): CA 57.301 57.301 59.608 -2.307 RESID 33 (V): CB 35.157 35.157 35.796 -0.639 RESID 33 (V): H 9.250 9.250 9.413 -0.163 RESID 34 (I): N 119.366 119.366 122.650 -3.284 RESID 34 (I): HA 5.576 5.576 5.279 0.297 RESID 34 (I): C 174.666 174.666 175.429 -0.763 RESID 34 (I): CA 60.173 60.173 59.541 0.632 RESID 34 (I): CB 41.065 41.065 38.735 2.330 RESID 34 (I): H 9.086 9.086 8.903 0.183 RESID 35 (H): N 123.066 123.066 123.207 -0.141 RESID 35 (H): HA 5.150 5.150 5.523 -0.373 RESID 35 (H): C 170.661 170.661 172.906 -2.245 RESID 35 (H): CA 54.110 54.110 54.075 0.035 RESID 35 (H): CB 34.940 34.940 33.567 1.373 RESID 35 (H): H 9.120 9.120 9.327 -0.207 RESID 36 (L): N 123.412 123.412 123.164 0.248 RESID 36 (L): HA 4.130 4.130 4.513 -0.383 RESID 36 (L): C 172.919 172.919 175.011 -2.092 RESID 36 (L): CA 53.844 53.844 53.502 0.342 RESID 36 (L): CB 41.876 41.876 43.495 -1.619 RESID 36 (L): H 8.970 8.970 8.076 0.894 RESID 37 (A): N 129.220 129.220 130.670 -1.450 RESID 37 (A): HA 4.380 4.380 4.801 -0.421 RESID 37 (A): C 174.536 174.536 175.100 -0.564 RESID 37 (A): CA 49.536 49.536 49.537 -0.001 RESID 37 (A): CB 19.500 19.500 18.336 1.164 RESID 37 (A): H 8.106 8.106 8.930 -0.824 RESID 39 (P): HA 4.390 4.390 4.615 -0.225 RESID 39 (P): CA 63.000 63.000 63.948 -0.948 RESID 39 (P): CB 32.000 32.000 31.895 0.105 RESID 41 (E): HA 4.270 4.270 4.721 -0.452 RESID 41 (E): CA 56.245 56.245 55.385 0.860 RESID 41 (E): CB 30.514 30.514 32.524 -2.010 RESID 42 (Y): HA 4.799 4.799 4.823 -0.024 RESID 43 (P): HA 4.420 4.420 4.135 0.285 RESID 43 (P): CA 63.480 63.480 64.469 -0.989 RESID 43 (P): CB 31.800 31.800 31.684 0.116 RESID 44 (G): N 109.025 109.025 103.710 5.315 RESID 44 (G): C 173.926 173.926 174.597 -0.671 RESID 44 (G): CA 45.069 45.069 43.877 1.192 RESID 44 (G): H 8.020 8.020 7.072 0.948 RESID 45 (A): N 123.500 123.500 123.303 0.197 RESID 45 (A): HA 4.327 4.327 4.053 0.274 RESID 45 (A): C 173.962 173.962 176.306 -2.344 RESID 45 (A): CA 52.800 52.800 53.492 -0.692 RESID 45 (A): CB 19.470 19.470 19.062 0.408 RESID 45 (A): H 8.100 8.100 7.213 0.887 RESID 46 (G): N 108.126 108.126 104.012 4.114 RESID 46 (G): C 174.292 174.292 173.247 1.045 RESID 46 (G): CA 45.293 45.293 44.362 0.930 RESID 46 (G): H 8.420 8.420 7.731 0.689 RESID 47 (S): C 178.417 178.417 173.634 4.783 RESID 47 (S): CA 59.694 59.694 57.947 1.747 RESID 47 (S): CB 75.808 75.808 64.997 10.811 RESID 48 (S): N 117.944 117.944 117.339 0.605 RESID 48 (S): HA 4.267 4.267 4.458 -0.191 RESID 48 (S): C 178.417 178.417 175.308 3.109 RESID 48 (S): CA 53.259 53.259 60.349 -7.090 RESID 48 (S): CB 68.612 68.612 63.291 5.321 RESID 48 (S): H 8.074 8.074 8.799 -0.725 RESID 49 (S): HA 4.456 4.456 4.497 -0.041 RESID 49 (S): C 174.628 174.628 174.435 0.193 RESID 49 (S): CA 58.530 58.530 59.754 -1.224 RESID 49 (S): CB 63.582 63.582 64.310 -0.728 RESID 50 (V): N 120.507 120.507 112.484 8.023 RESID 50 (V): HA 4.059 4.059 4.434 -0.375 RESID 50 (V): C 175.818 175.818 173.801 2.017 RESID 50 (V): CA 62.700 62.700 61.316 1.384 RESID 50 (V): CB 32.416 32.416 34.237 -1.821 RESID 50 (V): H 7.924 7.924 7.540 0.384 RESID 51 (F): HA 4.630 4.630 5.416 -0.786 RESID 51 (F): CA 57.939 57.939 58.357 -0.418 RESID 51 (F): CB 39.470 39.470 40.031 -0.561 RESID 52 (S): N 116.798 116.798 119.650 -2.852 RESID 52 (S): HA 4.436 4.436 4.455 -0.019 RESID 52 (S): C 174.445 174.445 174.120 0.325 RESID 52 (S): CA 58.311 58.311 58.082 0.229 RESID 52 (S): CB 63.889 63.889 61.226 2.663 RESID 52 (S): H 8.029 8.029 7.899 0.130 RESID 53 (V): N 120.917 120.917 115.649 5.268 RESID 53 (V): HA 4.093 4.093 4.443 -0.350 RESID 53 (V): C 176.184 176.184 174.498 1.686 RESID 53 (V): CA 62.725 62.725 60.075 2.651 RESID 53 (V): CB 32.416 32.416 34.749 -2.333 RESID 53 (V): H 8.013 8.013 7.561 0.452 RESID 54 (L): N 123.756 123.756 124.124 -0.368 RESID 54 (L): HA 4.380 4.380 4.494 -0.114 RESID 54 (L): C 177.313 177.313 176.014 1.299 RESID 54 (L): CA 55.287 55.287 54.870 0.417 RESID 54 (L): CB 42.172 42.172 41.475 0.697 RESID 54 (L): H 8.118 8.118 8.449 -0.331 RESID 55 (S): N 115.595 115.595 121.259 -5.664 RESID 55 (S): HA 4.467 4.467 4.447 0.020 RESID 55 (S): CA 58.365 58.365 58.270 0.095 RESID 55 (S): CB 63.793 63.793 63.804 -0.011 RESID 55 (S): H 8.113 8.113 8.475 -0.362 RESID 56 (N): HA 4.900 4.900 4.889 0.011 RESID 56 (N): C 174.781 174.781 173.104 1.677 RESID 56 (N): CA 52.900 52.900 52.179 0.721 RESID 56 (N): CB 39.200 39.200 41.828 -2.628 RESID 57 (S): N 115.099 115.099 115.302 -0.203 RESID 57 (S): HA 4.710 4.710 4.686 0.024 RESID 57 (S): C 172.919 172.919 173.655 -0.736 RESID 57 (S): CA 58.311 58.311 57.324 0.987 RESID 57 (S): CB 64.754 64.754 65.756 -1.002 RESID 57 (S): H 8.090 8.090 8.343 -0.253 RESID 58 (A): N 125.210 125.210 124.698 0.512 RESID 58 (A): HA 4.513 4.513 4.600 -0.087 RESID 58 (A): C 174.658 174.658 175.652 -0.994 RESID 58 (A): CA 51.079 51.079 51.591 -0.512 RESID 58 (A): CB 22.377 22.377 20.591 1.786 RESID 58 (A): H 8.550 8.550 8.743 -0.193 RESID 59 (E): N 120.283 120.283 120.259 0.024 RESID 59 (E): HA 5.033 5.033 5.119 -0.086 RESID 59 (E): C 176.123 176.123 175.350 0.773 RESID 59 (E): CA 53.884 53.884 54.699 -0.815 RESID 59 (E): CB 34.292 34.292 33.945 0.347 RESID 59 (E): H 8.145 8.145 8.212 -0.067 RESID 60 (V): N 125.217 125.217 127.802 -2.585 RESID 60 (V): HA 4.330 4.330 4.156 0.174 RESID 60 (V): C 176.733 176.733 174.442 2.291 RESID 60 (V): CA 62.678 62.678 62.645 0.033 RESID 60 (V): CB 30.670 30.670 32.038 -1.368 RESID 60 (V): H 8.509 8.509 8.993 -0.484 RESID 61 (K): N 129.209 129.209 126.805 2.404 RESID 61 (K): HA 4.900 4.900 4.784 0.116 RESID 61 (K): C 174.109 174.109 174.004 0.105 RESID 61 (K): CA 55.392 55.392 54.373 1.019 RESID 61 (K): CB 37.944 37.944 36.459 1.485 RESID 61 (K): H 9.070 9.070 8.834 0.236 RESID 62 (R): N 123.674 123.674 123.857 -0.183 RESID 62 (R): HA 5.690 5.690 5.045 0.645 RESID 62 (R): C 175.757 175.757 175.824 -0.067 RESID 62 (R): CA 54.323 54.323 56.189 -1.866 RESID 62 (R): CB 32.082 32.082 31.599 0.483 RESID 62 (R): H 8.811 8.811 8.707 0.104 RESID 63 (E): N 124.876 124.876 125.505 -0.629 RESID 63 (E): HA 4.990 4.990 4.640 0.350 RESID 63 (E): C 174.536 174.536 174.403 0.133 RESID 63 (E): CA 54.754 54.754 55.054 -0.300 RESID 63 (E): CB 36.983 36.983 33.163 3.820 RESID 63 (E): H 8.985 8.985 9.306 -0.321 RESID 64 (R): N 121.803 121.803 121.990 -0.187 RESID 64 (R): HA 3.937 3.937 4.558 -0.621 RESID 64 (R): C 177.801 177.801 177.768 0.033 RESID 64 (R): CA 56.822 56.822 55.514 1.308 RESID 64 (R): CB 29.488 29.488 30.033 -0.545 RESID 64 (R): H 9.280 9.280 8.769 0.511 RESID 65 (L): N 124.627 124.627 127.391 -2.764 RESID 65 (L): HA 3.560 3.560 3.914 -0.354 RESID 65 (L): C 177.649 177.649 177.523 0.126 RESID 65 (L): CA 58.950 58.950 59.072 -0.122 RESID 65 (L): CB 41.595 41.595 41.974 -0.379 RESID 65 (L): H 8.840 8.840 8.749 0.091 RESID 66 (E): N 115.380 115.380 116.216 -0.836 RESID 66 (E): HA 3.840 3.840 3.841 -0.001 RESID 66 (E): C 178.534 178.534 177.873 0.661 RESID 66 (E): CA 59.481 59.481 59.079 0.402 RESID 66 (E): CB 29.103 29.103 28.225 0.878 RESID 66 (E): H 9.411 9.411 8.708 0.703 RESID 67 (D): N 118.581 118.581 121.011 -2.430 RESID 67 (D): HA 4.460 4.460 4.489 -0.029 RESID 67 (D): CA 56.503 56.503 56.799 -0.296 RESID 67 (D): CB 40.592 40.592 41.402 -0.810 RESID 67 (D): H 6.829 6.829 7.562 -0.733 RESID 68 (V): N 119.976 119.976 121.103 -1.127 RESID 68 (V): HA 3.640 3.640 3.587 0.053 RESID 68 (V): C 177.618 177.618 178.611 -0.993 RESID 68 (V): CA 65.070 65.070 65.804 -0.734 RESID 68 (V): CB 32.082 32.082 31.312 0.770 RESID 68 (V): H 7.410 7.410 8.168 -0.758 RESID 69 (V): N 116.944 116.944 118.630 -1.686 RESID 69 (V): HA 3.520 3.520 3.640 -0.120 RESID 69 (V): C 178.412 178.412 176.854 1.558 RESID 69 (V): CA 65.337 65.337 65.276 0.061 RESID 69 (V): CB 32.036 32.036 31.971 0.065 RESID 69 (V): H 8.270 8.270 8.531 -0.261 RESID 70 (G): N 107.728 107.728 106.435 1.293 RESID 70 (G): C 175.604 175.604 175.397 0.207 RESID 70 (G): CA 47.409 47.409 45.907 1.502 RESID 70 (G): H 7.410 7.410 8.139 -0.729 RESID 71 (G): N 110.879 110.879 106.356 4.523 RESID 71 (G): C 174.597 174.597 174.764 -0.167 RESID 71 (G): CA 45.176 45.176 45.155 0.021 RESID 71 (G): H 8.850 8.850 8.616 0.234 RESID 72 (C): N 118.581 118.581 119.334 -0.753 RESID 72 (C): HA 4.510 4.510 4.702 -0.192 RESID 72 (C): C 174.262 174.262 175.173 -0.911 RESID 72 (C): CA 60.013 60.013 58.953 1.060 RESID 72 (C): CB 29.295 29.295 29.064 0.231 RESID 72 (C): H 7.643 7.643 7.742 -0.099 RESID 73 (C): N 120.200 120.200 121.253 -1.053 RESID 73 (C): HA 4.534 4.534 4.436 0.098 RESID 73 (C): C 173.377 173.377 173.420 -0.043 RESID 73 (C): CA 59.588 59.588 59.820 -0.232 RESID 73 (C): CB 28.046 28.046 28.236 -0.190 RESID 73 (C): H 9.000 9.000 8.629 0.371 RESID 74 (Y): N 119.073 119.073 118.206 0.867 RESID 74 (Y): HA 5.590 5.590 5.613 -0.023 RESID 74 (Y): C 173.177 173.177 173.772 -0.595 RESID 74 (Y): CA 55.286 55.286 56.452 -1.166 RESID 74 (Y): CB 41.876 41.876 41.790 0.086 RESID 74 (Y): H 8.145 8.145 8.033 0.112 RESID 75 (R): N 115.555 115.555 118.874 -3.319 RESID 75 (R): HA 4.630 4.630 4.532 0.098 RESID 75 (R): C 174.323 174.323 174.019 0.304 RESID 75 (R): CA 53.850 53.850 54.720 -0.870 RESID 75 (R): CB 33.100 33.100 33.710 -0.610 RESID 75 (R): H 9.010 9.010 8.644 0.366 RESID 76 (V): N 123.081 123.081 122.663 0.418 RESID 76 (V): HA 4.559 4.559 4.811 -0.252 RESID 76 (V): C 176.794 176.794 176.060 0.734 RESID 76 (V): CA 62.885 62.885 62.273 0.612 RESID 76 (V): CB 32.178 32.178 32.248 -0.070 RESID 76 (V): H 8.516 8.516 8.447 0.069 RESID 77 (N): N 125.850 125.850 126.162 -0.312 RESID 77 (N): HA 4.870 4.870 4.872 -0.002 RESID 77 (N): C 173.420 173.420 172.923 0.497 RESID 77 (N): CA 52.036 52.036 53.112 -1.076 RESID 77 (N): CB 38.520 38.520 41.012 -2.492 RESID 77 (N): H 8.830 8.830 8.885 -0.055 RESID 78 (N): N 124.122 124.122 122.111 2.011 RESID 78 (N): HA 5.340 5.340 4.751 0.589 RESID 78 (N): C 178.320 178.320 175.411 2.909 RESID 78 (N): CA 51.974 51.974 52.762 -0.788 RESID 78 (N): CB 37.070 37.070 38.452 -1.382 RESID 78 (N): H 8.674 8.674 8.532 0.142 RESID 79 (S): N 117.790 117.790 116.186 1.604 RESID 79 (S): HA 4.130 4.130 3.961 0.169 RESID 79 (S): CA 62.100 62.100 61.555 0.545 RESID 79 (S): CB 63.000 63.000 63.161 -0.161 RESID 79 (S): H 8.120 8.120 8.274 -0.154 RESID 80 (L): N 121.409 121.409 120.124 1.285 RESID 80 (L): HA 4.470 4.470 4.009 0.461 RESID 80 (L): C 177.679 177.679 177.552 0.127 RESID 80 (L): CA 55.759 55.759 56.978 -1.220 RESID 80 (L): CB 41.500 41.500 42.092 -0.591 RESID 80 (L): H 7.995 7.995 7.814 0.181 RESID 81 (D): N 121.703 121.703 118.763 2.940 RESID 81 (D): HA 5.126 5.126 4.317 0.809 RESID 81 (D): C 176.794 176.794 178.217 -1.423 RESID 81 (D): CA 56.400 56.400 57.157 -0.757 RESID 81 (D): CB 40.250 40.250 40.923 -0.673 RESID 81 (D): H 8.343 8.343 7.748 0.595 RESID 82 (H): HA 4.460 4.460 4.335 0.125 RESID 82 (H): C 175.269 175.269 176.531 -1.262 RESID 82 (H): CA 57.900 57.900 57.487 0.413 RESID 82 (H): CB 29.766 29.766 29.924 -0.158 RESID 83 (E): N 118.678 118.678 118.148 0.530 RESID 83 (E): HA 4.160 4.160 4.006 0.154 RESID 83 (E): C 174.903 174.903 176.148 -1.245 RESID 83 (E): CA 56.800 56.800 57.781 -0.981 RESID 83 (E): CB 32.563 32.563 29.503 3.060 RESID 83 (E): H 7.480 7.480 7.650 -0.170 RESID 84 (Y): N 119.069 119.069 114.855 4.214 RESID 84 (Y): HA 4.730 4.730 4.754 -0.024 RESID 84 (Y): C 173.346 173.346 175.750 -2.404 RESID 84 (Y): CA 55.095 55.095 58.264 -3.169 RESID 84 (Y): CB 41.449 41.449 39.696 1.753 RESID 84 (Y): H 8.207 8.207 7.401 0.806 RESID 85 (Q): N 119.850 119.850 119.322 0.528 RESID 85 (Q): HA 4.792 4.792 4.987 -0.195 RESID 85 (Q): C 175.238 175.238 174.313 0.925 RESID 85 (Q): CA 53.100 53.100 52.795 0.305 RESID 85 (Q): CB 29.488 29.488 29.853 -0.365 RESID 85 (Q): H 8.388 8.388 7.714 0.674 RESID 86 (P): HA 4.440 4.440 4.445 -0.005 RESID 86 (P): C 176.916 176.916 176.494 0.422 RESID 86 (P): CA 62.600 62.600 63.240 -0.640 RESID 86 (P): CB 31.648 31.648 32.221 -0.574 RESID 87 (R): N 120.985 120.985 119.387 1.598 RESID 87 (R): HA 4.410 4.410 4.144 0.266 RESID 87 (R): CA 55.600 55.600 55.865 -0.265 RESID 87 (R): CB 30.670 30.670 30.027 0.643 RESID 87 (R): H 8.271 8.271 8.103 0.168 RESID 88 (P): HA 4.470 4.470 4.623 -0.153 RESID 88 (P): CA 63.200 63.200 62.321 0.879 RESID 88 (P): CB 32.270 32.270 31.486 0.784 RESID 89 (V): N 125.533 125.533 125.665 -0.132 RESID 89 (V): HA 3.490 3.490 3.585 -0.095 RESID 89 (V): C 176.733 176.733 177.450 -0.717 RESID 89 (V): CA 67.473 67.473 66.285 1.188 RESID 89 (V): CB 31.700 31.700 31.885 -0.185 RESID 89 (V): H 8.708 8.708 7.795 0.913 RESID 90 (E): N 117.208 117.208 118.023 -0.815 RESID 90 (E): HA 4.010 4.010 3.993 0.017 RESID 90 (E): C 179.510 179.510 178.432 1.078 RESID 90 (E): CA 59.800 59.800 59.565 0.235 RESID 90 (E): CB 28.719 28.719 29.323 -0.604 RESID 90 (E): H 9.360 9.360 8.565 0.795 RESID 91 (V): N 119.850 119.850 120.619 -0.769 RESID 91 (V): HA 3.840 3.840 3.790 0.050 RESID 91 (V): C 178.381 178.381 177.836 0.545 RESID 91 (V): CA 64.906 64.906 66.220 -1.314 RESID 91 (V): CB 31.890 31.890 31.359 0.531 RESID 91 (V): H 7.137 7.137 7.718 -0.581 RESID 92 (I): N 122.443 122.443 122.162 0.281 RESID 92 (I): HA 3.300 3.300 4.023 -0.723 RESID 92 (I): C 177.766 177.766 178.666 -0.900 RESID 92 (I): CA 66.448 66.448 62.608 3.840 RESID 92 (I): CB 38.663 38.663 36.780 1.883 RESID 92 (I): H 8.010 8.010 7.823 0.187 RESID 93 (I): N 115.255 115.255 120.567 -5.312 RESID 93 (I): HA 3.514 3.514 3.559 -0.045 RESID 93 (I): C 177.984 177.984 178.146 -0.162 RESID 93 (I): CA 64.959 64.959 65.985 -1.026 RESID 93 (I): CB 36.933 36.933 37.415 -0.482 RESID 93 (I): H 8.310 8.310 8.233 0.077 RESID 94 (S): N 115.268 115.268 115.853 -0.585 RESID 94 (S): HA 4.120 4.120 4.083 0.037 RESID 94 (S): C 176.886 176.886 176.334 0.552 RESID 94 (S): CA 62.300 62.300 62.497 -0.197 RESID 94 (S): H 7.929 7.929 8.325 -0.396 RESID 95 (S): N 117.795 117.795 117.626 0.169 RESID 95 (S): HA 4.218 4.218 4.081 0.137 RESID 95 (S): C 176.886 176.886 176.224 0.662 RESID 95 (S): CA 62.100 62.100 61.266 0.834 RESID 95 (S): CB 63.000 63.000 62.915 0.085 RESID 95 (S): H 8.160 8.160 8.183 -0.023 RESID 96 (A): HA 3.900 3.900 4.039 -0.139 RESID 96 (A): C 179.510 179.510 179.176 0.334 RESID 96 (A): CA 55.120 55.120 54.948 0.172 RESID 96 (A): CB 19.686 19.686 18.521 1.165 RESID 96 (A): H 8.106 8.106 8.061 0.045 RESID 97 (K): N 115.846 115.846 117.735 -1.889 RESID 97 (K): HA 3.800 3.800 4.029 -0.229 RESID 97 (K): C 179.711 179.711 179.753 -0.042 RESID 97 (K): CA 60.226 60.226 59.397 0.829 RESID 97 (K): CB 32.563 32.563 32.400 0.163 RESID 97 (K): H 8.240 8.240 7.982 0.258 RESID 98 (E): N 117.018 117.018 119.182 -2.164 RESID 98 (E): HA 4.140 4.140 4.102 0.038 RESID 98 (E): C 177.313 177.313 178.454 -1.141 RESID 98 (E): CA 58.099 58.099 58.662 -0.563 RESID 98 (E): CB 29.918 29.918 29.215 0.703 RESID 98 (E): H 7.500 7.500 8.221 -0.721 RESID 99 (M): N 114.669 114.669 116.515 -1.846 RESID 99 (M): HA 4.520 4.520 4.294 0.226 RESID 99 (M): C 175.909 175.909 176.017 -0.108 RESID 99 (M): CA 55.049 55.049 57.141 -2.092 RESID 99 (M): CB 33.716 33.716 33.391 0.325 RESID 99 (M): H 7.380 7.380 7.959 -0.579 RESID 100 (V): N 119.167 119.167 119.571 -0.404 RESID 100 (V): HA 3.250 3.250 3.589 -0.339 RESID 100 (V): C 177.038 177.038 177.037 0.001 RESID 100 (V): CA 65.916 65.916 64.647 1.269 RESID 100 (V): CB 31.410 31.410 31.153 0.257 RESID 100 (V): H 7.060 7.060 7.555 -0.495 RESID 101 (G): N 116.705 116.705 115.235 1.470 RESID 101 (G): C 174.750 174.750 173.246 1.504 RESID 101 (G): CA 44.431 44.431 45.097 -0.666 RESID 101 (G): H 8.971 8.971 8.897 0.074 RESID 102 (Q): N 120.004 120.004 120.088 -0.084 RESID 102 (Q): HA 4.208 4.208 4.288 -0.080 RESID 102 (Q): C 174.994 174.994 175.523 -0.529 RESID 102 (Q): CA 56.663 56.663 55.582 1.081 RESID 102 (Q): CB 29.000 29.000 29.541 -0.541 RESID 102 (Q): H 8.120 8.120 7.823 0.297 RESID 103 (K): N 120.534 120.534 124.930 -4.396 RESID 103 (K): HA 5.220 5.220 5.094 0.126 RESID 103 (K): C 176.733 176.733 176.614 0.119 RESID 103 (K): CA 54.642 54.642 55.839 -1.197 RESID 103 (K): CB 34.196 34.196 33.953 0.243 RESID 103 (K): H 8.343 8.343 8.586 -0.243 RESID 104 (M): N 119.872 119.872 120.279 -0.407 RESID 104 (M): HA 4.710 4.710 4.744 -0.034 RESID 104 (M): C 174.231 174.231 173.865 0.366 RESID 104 (M): CA 54.276 54.276 56.234 -1.958 RESID 104 (M): CB 36.695 36.695 35.045 1.650 RESID 104 (M): H 8.544 8.544 8.819 -0.275 RESID 105 (K): N 121.148 121.148 125.811 -4.663 RESID 105 (K): HA 4.370 4.370 4.523 -0.153 RESID 105 (K): C 175.517 175.517 175.328 0.189 RESID 105 (K): CA 57.000 57.000 56.553 0.447 RESID 105 (K): CB 32.851 32.851 33.141 -0.290 RESID 105 (K): H 8.330 8.330 8.493 -0.163 RESID 106 (Y): CA 59.647 59.647 59.941 -0.293 RESID 106 (Y): CB 38.086 38.086 38.727 -0.641 RESID 107 (S): N 114.669 114.669 110.152 4.517 RESID 107 (S): HA 4.507 4.507 4.432 0.075 RESID 107 (S): C 178.002 178.002 172.579 5.423 RESID 107 (S): CA 55.552 55.552 56.809 -1.257 RESID 107 (S): CB 74.790 74.790 64.141 10.649 RESID 107 (S): H 8.290 8.290 8.494 -0.204 RESID 108 (I): HA 4.221 4.221 4.286 -0.065 RESID 108 (I): CA 60.800 60.800 60.654 0.146 RESID 108 (I): CB 38.400 38.400 38.957 -0.557 RESID 109 (V): HA 4.130 4.130 3.800 0.330 RESID 109 (V): CA 62.670 62.670 65.877 -3.207 RESID 109 (V): CB 32.530 32.530 31.553 0.977 RESID 110 (S): HA 4.360 4.360 4.414 -0.054 RESID 110 (S): C 174.079 174.079 177.111 -3.032 RESID 110 (S): CA 58.670 58.670 61.884 -3.214 RESID 110 (S): CB 63.736 63.736 63.004 0.732 RESID 110 (S): H 8.130 8.130 8.421 -0.291 RESID 111 (R): N 121.671 121.671 121.701 -0.030 RESID 111 (R): HA 4.250 4.250 4.396 -0.146 RESID 111 (R): C 175.391 175.391 178.543 -3.152 RESID 111 (R): CA 56.237 56.237 57.801 -1.564 RESID 111 (R): CB 30.687 30.687 29.654 1.033 RESID 111 (R): H 8.239 8.239 7.870 0.369 RESID 112 (N): N 121.899 121.899 119.839 2.060 RESID 112 (N): HA 4.790 4.790 4.688 0.102 RESID 112 (N): C 175.526 175.526 177.710 -2.184 RESID 112 (N): CA 55.705 55.705 56.853 -1.148 RESID 112 (N): CB 38.328 38.328 38.027 0.301 RESID 112 (N): H 8.110 8.110 8.803 -0.693 RESID 113 (C): HA 4.488 4.488 4.311 0.177 RESID 113 (C): C 176.337 176.337 176.776 -0.439 RESID 113 (C): CA 61.609 61.609 64.955 -3.346 RESID 113 (C): CB 27.200 27.200 27.936 -0.737 RESID 113 (C): H 7.120 7.120 8.568 -1.448 RESID 114 (E): N 124.923 124.923 119.726 5.197 RESID 114 (E): HA 3.448 3.448 3.979 -0.531 RESID 114 (E): C 177.862 177.862 178.757 -0.895 RESID 114 (E): CA 58.577 58.577 59.949 -1.372 RESID 114 (E): CB 30.110 30.110 29.649 0.461 RESID 114 (E): H 7.780 7.780 8.435 -0.655 RESID 115 (H): N 119.320 119.320 120.719 -1.399 RESID 115 (H): HA 4.370 4.370 4.208 0.162 RESID 115 (H): C 177.161 177.161 177.149 0.012 RESID 115 (H): CA 58.600 58.600 59.834 -1.234 RESID 115 (H): CB 30.400 30.400 29.819 0.581 RESID 115 (H): H 8.047 8.047 8.777 -0.730 RESID 116 (F): N 117.150 117.150 120.688 -3.538 RESID 116 (F): HA 4.350 4.350 4.011 0.339 RESID 116 (F): CA 61.077 61.077 60.900 0.177 RESID 116 (F): CB 39.700 39.700 38.956 0.744 RESID 116 (F): H 8.164 8.164 8.508 -0.344 RESID 117 (V): N 108.248 108.248 115.059 -6.811 RESID 117 (V): HA 3.850 3.850 3.138 0.712 RESID 117 (V): C 177.984 177.984 177.431 0.553 RESID 117 (V): CA 64.427 64.427 65.116 -0.689 RESID 117 (V): CB 30.398 30.398 30.168 0.230 RESID 117 (V): H 7.142 7.142 8.476 -1.334 RESID 118 (T): N 117.385 117.385 117.639 -0.254 RESID 118 (T): HA 4.030 4.030 3.939 0.091 RESID 118 (T): C 178.253 178.253 176.522 1.731 RESID 118 (T): CA 66.714 66.714 67.007 -0.293 RESID 118 (T): CB 68.271 68.271 68.315 -0.044 RESID 118 (T): H 8.435 8.435 8.104 0.331 RESID 119 (Q): N 121.710 121.710 120.964 0.746 RESID 119 (Q): HA 3.890 3.890 3.964 -0.074 RESID 119 (Q): CA 58.849 58.849 58.853 -0.004 RESID 119 (Q): CB 27.730 27.730 28.297 -0.567 RESID 119 (Q): H 8.063 8.063 7.541 0.522 RESID 120 (L): N 117.995 117.995 120.684 -2.689 RESID 120 (L): HA 3.840 3.840 3.882 -0.042 RESID 120 (L): C 178.351 178.351 178.617 -0.266 RESID 120 (L): CA 57.360 57.360 58.083 -0.723 RESID 120 (L): CB 42.076 42.076 41.683 0.393 RESID 120 (L): H 6.858 6.858 7.939 -1.081 RESID 121 (R): N 117.193 117.193 115.646 1.547 RESID 121 (R): HA 3.920 3.920 4.065 -0.145 RESID 121 (R): C 175.330 175.330 178.426 -3.096 RESID 121 (R): CA 59.200 59.200 57.223 1.977 RESID 121 (R): CB 30.256 30.256 29.619 0.637 RESID 121 (R): H 7.650 7.650 7.899 -0.248 RESID 122 (Y): N 111.968 111.968 121.240 -9.272 RESID 122 (Y): HA 4.640 4.640 4.176 0.464 RESID 122 (Y): C 176.794 176.794 177.098 -0.304 RESID 122 (Y): CA 58.577 58.577 60.505 -1.928 RESID 122 (Y): CB 39.674 39.674 38.074 1.600 RESID 122 (Y): H 8.110 8.110 7.682 0.428 RESID 123 (G): N 109.613 109.613 105.557 4.056 RESID 123 (G): C 172.370 172.370 175.650 -3.280 RESID 123 (G): CA 45.016 45.016 46.601 -1.585 RESID 123 (G): H 7.970 7.970 8.219 -0.249 RESID 124 (K): N 118.288 118.288 117.092 1.196 RESID 124 (K): HA 4.340 4.340 4.512 -0.172 RESID 124 (K): C 174.514 174.514 176.101 -1.587 RESID 124 (K): CA 55.440 55.440 55.319 0.121 RESID 124 (K): CB 33.908 33.908 35.140 -1.232 RESID 124 (K): H 7.540 7.540 7.981 -0.441 N HA C CA CB H RESID 7 (E): -0.629 -0.044 -0.758 0.467 -0.700 -0.284 RESID 8 (P): ----- -0.105 ----- 0.007 -1.116 ----- RESID 9 (K): 1.934 0.136 -1.054 0.736 -0.622 1.084 RESID 10 (P): ----- -0.793 ----- 1.336 -0.856 ----- RESID 11 (G): -1.442 ----- -2.082 -0.541 ----- 0.163 RESID 12 (D): -0.624 -0.105 1.997 2.241 -0.627 0.259 RESID 13 (L): -2.389 -0.240 0.746 -0.096 -3.201 0.642 RESID 14 (I): -4.775 -0.337 -2.845 -2.027 -1.466 -0.183 RESID 15 (E): 4.220 -1.722 -1.990 -1.056 0.330 -0.565 RESID 16 (I): 0.457 -0.380 0.561 0.211 -1.056 -0.733 RESID 17 (F): -2.235 -0.252 0.274 1.695 -0.834 -0.584 RESID 18 (R): 1.062 0.542 -1.343 -3.201 -0.487 -0.408 RESID 19 (L): 7.663 -0.155 -0.081 2.111 -1.259 0.983 RESID 20 (G): 9.884 ----- 0.326 1.054 ----- 1.022 RESID 21 (Y): -2.692 0.066 -1.437 0.258 -1.441 0.256 RESID 22 (E): -9.347 0.701 -0.038 -0.143 2.845 0.074 RESID 23 (H): -1.723 0.867 -2.786 -0.369 1.541 0.049 RESID 24 (W): 0.525 0.587 -1.073 -1.674 2.569 -1.659 RESID 25 (A): -1.598 -0.780 -2.117 -0.856 -0.335 -0.221 RESID 26 (L): -1.680 -0.042 0.219 0.616 0.620 -0.201 RESID 27 (Y): -1.330 0.003 0.142 1.526 0.854 1.229 RESID 28 (I): -3.570 0.195 -0.549 -0.706 0.023 0.112 RESID 29 (G): ----- ----- ----- -0.432 ----- -0.608 RESID 30 (D): ----- 0.152 -51.928 0.859 0.086 ----- RESID 31 (G): 12.196 ----- 1.127 0.342 ----- 0.059 RESID 32 (Y): -0.503 -0.292 -0.044 1.132 1.298 0.400 RESID 33 (V): -6.699 0.168 0.002 -2.307 -0.639 -0.163 RESID 34 (I): -3.284 0.297 -0.763 0.632 2.330 0.183 RESID 35 (H): -0.141 -0.373 -2.245 0.035 1.373 -0.207 RESID 36 (L): 0.248 -0.383 -2.092 0.342 -1.619 0.894 RESID 37 (A): -1.450 -0.421 -0.564 -0.001 1.164 -0.824 RESID 39 (P): ----- -0.225 ----- -0.948 0.105 ----- RESID 41 (E): ----- -0.452 ----- 0.860 -2.010 ----- RESID 42 (Y): ----- -0.024 ----- ----- ----- ----- RESID 43 (P): ----- 0.285 ----- -0.989 0.116 ----- RESID 44 (G): 5.315 ----- -0.671 1.192 ----- 0.948 RESID 45 (A): 0.197 0.274 -2.344 -0.692 0.408 0.887 RESID 46 (G): 4.114 ----- 1.045 0.930 ----- 0.689 RESID 47 (S): ----- ----- 4.783 1.747 10.811 ----- RESID 48 (S): 0.605 -0.191 3.109 -7.090 5.321 -0.725 RESID 49 (S): ----- -0.041 0.193 -1.224 -0.728 ----- RESID 50 (V): 8.023 -0.375 2.017 1.384 -1.821 0.384 RESID 51 (F): ----- -0.786 ----- -0.418 -0.561 ----- RESID 52 (S): -2.852 -0.019 0.325 0.229 2.663 0.130 RESID 53 (V): 5.268 -0.350 1.686 2.651 -2.333 0.452 RESID 54 (L): -0.368 -0.114 1.299 0.417 0.697 -0.331 RESID 55 (S): -5.664 0.020 ----- 0.095 -0.011 -0.362 RESID 56 (N): ----- 0.011 1.677 0.721 -2.628 ----- RESID 57 (S): -0.203 0.024 -0.736 0.987 -1.002 -0.253 RESID 58 (A): 0.512 -0.087 -0.994 -0.512 1.786 -0.193 RESID 59 (E): 0.024 -0.086 0.773 -0.815 0.347 -0.067 RESID 60 (V): -2.585 0.174 2.291 0.033 -1.368 -0.484 RESID 61 (K): 2.404 0.116 0.105 1.019 1.485 0.236 RESID 62 (R): -0.183 0.645 -0.067 -1.866 0.483 0.104 RESID 63 (E): -0.629 0.350 0.133 -0.300 3.820 -0.321 RESID 64 (R): -0.187 -0.621 0.033 1.308 -0.545 0.511 RESID 65 (L): -2.764 -0.354 0.126 -0.122 -0.379 0.091 RESID 66 (E): -0.836 -0.001 0.661 0.402 0.878 0.703 RESID 67 (D): -2.430 -0.029 ----- -0.296 -0.810 -0.733 RESID 68 (V): -1.127 0.053 -0.993 -0.734 0.770 -0.758 RESID 69 (V): -1.686 -0.120 1.558 0.061 0.065 -0.261 RESID 70 (G): 1.293 ----- 0.207 1.502 ----- -0.729 RESID 71 (G): 4.523 ----- -0.167 0.021 ----- 0.234 RESID 72 (C): -0.753 -0.192 -0.911 1.060 0.231 -0.099 RESID 73 (C): -1.053 0.098 -0.043 -0.232 -0.190 0.371 RESID 74 (Y): 0.867 -0.023 -0.595 -1.166 0.086 0.112 RESID 75 (R): -3.319 0.098 0.304 -0.870 -0.610 0.366 RESID 76 (V): 0.418 -0.252 0.734 0.612 -0.070 0.069 RESID 77 (N): -0.312 -0.002 0.497 -1.076 -2.492 -0.055 RESID 78 (N): 2.011 0.589 2.909 -0.788 -1.382 0.142 RESID 79 (S): 1.604 0.169 ----- 0.545 -0.161 -0.154 RESID 80 (L): 1.285 0.461 0.127 -1.220 -0.591 0.181 RESID 81 (D): 2.940 0.809 -1.423 -0.757 -0.673 0.595 RESID 82 (H): ----- 0.125 -1.262 0.413 -0.158 ----- RESID 83 (E): 0.530 0.154 -1.245 -0.981 3.060 -0.170 RESID 84 (Y): 4.214 -0.024 -2.404 -3.169 1.753 0.806 RESID 85 (Q): 0.528 -0.195 0.925 0.305 -0.365 0.674 RESID 86 (P): ----- -0.005 0.422 -0.640 -0.574 ----- RESID 87 (R): 1.598 0.266 ----- -0.265 0.643 0.168 RESID 88 (P): ----- -0.153 ----- 0.879 0.784 ----- RESID 89 (V): -0.132 -0.095 -0.717 1.188 -0.185 0.913 RESID 90 (E): -0.815 0.017 1.078 0.235 -0.604 0.795 RESID 91 (V): -0.769 0.050 0.545 -1.314 0.531 -0.581 RESID 92 (I): 0.281 -0.723 -0.900 3.840 1.883 0.187 RESID 93 (I): -5.312 -0.045 -0.162 -1.026 -0.482 0.077 RESID 94 (S): -0.585 0.037 0.552 -0.197 ----- -0.396 RESID 95 (S): 0.169 0.137 0.662 0.834 0.085 -0.023 RESID 96 (A): ----- -0.139 0.334 0.172 1.165 0.045 RESID 97 (K): -1.889 -0.229 -0.042 0.829 0.163 0.258 RESID 98 (E): -2.164 0.038 -1.141 -0.563 0.703 -0.721 RESID 99 (M): -1.846 0.226 -0.108 -2.092 0.325 -0.579 RESID 100 (V): -0.404 -0.339 0.001 1.269 0.257 -0.495 RESID 101 (G): 1.470 ----- 1.504 -0.666 ----- 0.074 RESID 102 (Q): -0.084 -0.080 -0.529 1.081 -0.541 0.297 RESID 103 (K): -4.396 0.126 0.119 -1.197 0.243 -0.243 RESID 104 (M): -0.407 -0.034 0.366 -1.958 1.650 -0.275 RESID 105 (K): -4.663 -0.153 0.189 0.447 -0.290 -0.163 RESID 106 (Y): ----- ----- ----- -0.293 -0.641 ----- RESID 107 (S): 4.517 0.075 5.423 -1.257 10.649 -0.204 RESID 108 (I): ----- -0.065 ----- 0.146 -0.557 ----- RESID 109 (V): ----- 0.330 ----- -3.207 0.977 ----- RESID 110 (S): ----- -0.054 -3.032 -3.214 0.732 -0.291 RESID 111 (R): -0.030 -0.146 -3.152 -1.564 1.033 0.369 RESID 112 (N): 2.060 0.102 -2.184 -1.148 0.301 -0.693 RESID 113 (C): ----- 0.177 -0.439 -3.346 -0.737 -1.448 RESID 114 (E): 5.197 -0.531 -0.895 -1.372 0.461 -0.655 RESID 115 (H): -1.399 0.162 0.012 -1.234 0.581 -0.730 RESID 116 (F): -3.538 0.339 ----- 0.177 0.744 -0.344 RESID 117 (V): -6.811 0.712 0.553 -0.689 0.230 -1.334 RESID 118 (T): -0.254 0.091 1.731 -0.293 -0.044 0.331 RESID 119 (Q): 0.746 -0.074 ----- -0.004 -0.567 0.522 RESID 120 (L): -2.689 -0.042 -0.266 -0.723 0.393 -1.081 RESID 121 (R): 1.547 -0.145 -3.096 1.977 0.637 -0.248 RESID 122 (Y): -9.272 0.464 -0.304 -1.928 1.600 0.428 RESID 123 (G): 4.056 ----- -3.280 -1.585 ----- -0.249 RESID 124 (K): 1.196 -0.172 -1.587 0.121 -1.232 -0.441 DATA CS_STAT_INFO N RMS: 3.457 ppm Count: 95 Average Difference: 0.135 +/- 3.473 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 122 Average Difference: -0.023 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 5.461 ppm Count: 98 Average Difference: 0.664 +/- 5.448 ppm DATA CS_STAT_INFO CA RMS: 1.422 ppm Count: 116 Average Difference: 0.212 +/- 1.412 ppm DATA CS_STAT_INFO CB RMS: 1.974 ppm Count: 105 Average Difference: -0.322 +/- 1.957 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 99 Average Difference: 0.030 +/- 0.563 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 6 (Q): HA 4.299 4.299 4.574 -0.275 RESID 6 (Q): CA 55.174 55.174 56.035 -0.861 RESID 6 (Q): CB 29.776 29.776 30.846 -1.070 RESID 7 (E): N 124.232 124.232 122.843 1.389 RESID 7 (E): HA 4.497 4.497 4.772 -0.275 RESID 7 (E): C 174.079 174.079 174.032 0.047 RESID 7 (E): CA 53.950 53.950 54.460 -0.510 RESID 7 (E): CB 29.912 29.912 30.737 -0.825 RESID 7 (E): H 8.346 8.346 8.533 -0.187 RESID 8 (P): HA 4.360 4.360 4.559 -0.199 RESID 8 (P): CA 62.398 62.398 62.395 0.003 RESID 8 (P): CB 31.400 31.400 32.583 -1.183 RESID 9 (K): N 122.291 122.291 119.380 2.911 RESID 9 (K): HA 4.886 4.886 4.782 0.104 RESID 9 (K): C 174.180 174.180 175.255 -1.075 RESID 9 (K): CA 53.070 53.070 52.380 0.690 RESID 9 (K): CB 32.224 32.224 32.735 -0.511 RESID 9 (K): H 9.360 9.360 8.350 1.010 RESID 10 (P): HA 3.910 3.910 4.672 -0.762 RESID 10 (P): CA 64.534 64.534 63.374 1.160 RESID 10 (P): CB 31.263 31.263 31.878 -0.615 RESID 11 (G): N 112.911 112.911 114.032 -1.121 RESID 11 (G): C 172.156 172.156 173.986 -1.830 RESID 11 (G): CA 44.963 44.963 45.266 -0.303 RESID 11 (G): H 9.370 9.370 9.312 0.058 RESID 12 (D): N 120.534 120.534 121.065 -0.531 RESID 12 (D): HA 4.870 4.870 5.131 -0.261 RESID 12 (D): C 175.879 175.879 174.970 0.909 RESID 12 (D): CA 55.120 55.120 52.938 2.182 RESID 12 (D): CB 42.845 42.845 42.890 -0.045 RESID 12 (D): H 8.280 8.280 8.033 0.247 RESID 13 (L): N 119.585 119.585 116.376 3.209 RESID 13 (L): HA 4.968 4.968 5.605 -0.637 RESID 13 (L): C 176.156 176.156 175.626 0.530 RESID 13 (L): CA 53.900 53.900 53.187 0.713 RESID 13 (L): CB 41.246 41.246 45.901 -4.655 RESID 13 (L): H 9.084 9.084 8.233 0.851 RESID 14 (I): N 121.397 121.397 118.295 3.102 RESID 14 (I): HA 4.610 4.610 4.869 -0.259 RESID 14 (I): C 172.370 172.370 175.045 -2.675 RESID 14 (I): CA 57.992 57.992 60.569 -2.578 RESID 14 (I): CB 39.097 39.097 41.686 -2.589 RESID 14 (I): H 9.220 9.220 9.373 -0.153 RESID 15 (E): N 129.258 129.258 126.439 2.819 RESID 15 (E): HA 3.246 3.246 4.355 -1.109 RESID 15 (E): C 173.896 173.896 175.557 -1.661 RESID 15 (E): CA 54.323 54.323 55.804 -1.481 RESID 15 (E): CB 31.698 31.698 30.782 0.916 RESID 15 (E): H 8.630 8.630 9.150 -0.520 RESID 16 (I): N 125.034 125.034 123.672 1.362 RESID 16 (I): HA 4.120 4.120 4.618 -0.498 RESID 16 (I): C 175.452 175.452 175.100 0.352 RESID 16 (I): CA 60.500 60.500 57.956 2.544 RESID 16 (I): CB 40.200 40.200 38.622 1.578 RESID 16 (I): H 8.568 8.568 9.057 -0.489 RESID 17 (F): N 126.755 126.755 129.928 -3.173 RESID 17 (F): HA 4.510 4.510 4.624 -0.114 RESID 17 (F): C 175.487 175.487 174.806 0.681 RESID 17 (F): CA 58.939 58.939 57.499 1.440 RESID 17 (F): CB 37.610 37.610 39.480 -1.871 RESID 17 (F): H 8.505 8.505 9.041 -0.536 RESID 18 (R): N 124.386 124.386 127.780 -3.394 RESID 18 (R): HA 4.630 4.630 4.028 0.602 RESID 18 (R): C 175.244 175.244 175.413 -0.169 RESID 18 (R): CA 54.482 54.482 57.805 -3.323 RESID 18 (R): CB 30.206 30.206 30.374 -0.168 RESID 18 (R): H 7.699 7.699 8.104 -0.405 RESID 19 (L): N 121.271 121.271 115.990 5.281 RESID 19 (L): HA 4.440 4.440 4.213 0.227 RESID 19 (L): C 176.337 176.337 176.611 -0.274 RESID 19 (L): CA 56.400 56.400 54.224 2.176 RESID 19 (L): CB 40.296 40.296 42.846 -2.550 RESID 19 (L): H 8.158 8.158 7.018 1.140 RESID 20 (G): N 115.594 115.594 106.381 9.213 RESID 20 (G): C 173.438 173.438 173.064 0.374 RESID 20 (G): CA 45.870 45.870 45.667 0.203 RESID 20 (G): H 8.679 8.679 8.248 0.431 RESID 21 (Y): N 115.815 115.815 113.625 2.190 RESID 21 (Y): HA 4.760 4.760 4.749 0.011 RESID 21 (Y): C 171.973 171.973 173.138 -1.165 RESID 21 (Y): CA 56.800 56.800 55.826 0.974 RESID 21 (Y): CB 38.520 38.520 39.391 -0.871 RESID 21 (Y): H 7.430 7.430 7.159 0.271 RESID 22 (E): N 116.614 116.614 118.799 -2.185 RESID 22 (E): HA 5.170 5.170 5.285 -0.115 RESID 22 (E): C 175.269 175.269 175.816 -0.547 RESID 22 (E): CA 56.190 56.190 55.161 1.029 RESID 22 (E): CB 32.082 32.082 33.054 -0.973 RESID 22 (E): H 8.240 8.240 8.573 -0.333 RESID 23 (H): N 122.075 122.075 115.248 6.827 RESID 23 (H): HA 5.580 5.580 5.120 0.460 RESID 23 (H): C 172.584 172.584 173.180 -0.596 RESID 23 (H): CA 54.300 54.300 54.635 -0.335 RESID 23 (H): CB 34.388 34.388 32.436 1.952 RESID 23 (H): H 8.945 8.945 9.119 -0.174 RESID 24 (W): N 124.449 124.449 118.870 5.579 RESID 24 (W): HA 5.690 5.690 5.633 0.057 RESID 24 (W): C 174.597 174.597 175.261 -0.664 RESID 24 (W): CA 55.705 55.705 55.991 -0.286 RESID 24 (W): CB 33.377 33.377 34.140 -0.763 RESID 24 (W): H 6.819 6.819 8.819 -2.000 RESID 25 (A): N 121.132 121.132 121.040 0.092 RESID 25 (A): HA 4.876 4.876 5.721 -0.845 RESID 25 (A): C 173.041 173.041 174.923 -1.882 RESID 25 (A): CA 50.281 50.281 50.389 -0.108 RESID 25 (A): CB 22.953 22.953 23.371 -0.418 RESID 25 (A): H 9.340 9.340 9.537 -0.197 RESID 26 (L): N 122.445 122.445 121.325 1.120 RESID 26 (L): HA 5.260 5.260 5.264 -0.004 RESID 26 (L): C 175.848 175.848 175.044 0.804 RESID 26 (L): CA 53.365 53.365 53.131 0.234 RESID 26 (L): CB 45.343 45.343 45.802 -0.459 RESID 26 (L): H 8.850 8.850 8.998 -0.148 RESID 27 (Y): N 127.978 127.978 129.009 -1.031 RESID 27 (Y): HA 4.770 4.770 4.867 -0.097 RESID 27 (Y): C 175.848 175.848 175.689 0.159 RESID 27 (Y): CA 59.641 59.641 57.931 1.710 RESID 27 (Y): CB 38.670 38.670 38.060 0.610 RESID 27 (Y): H 9.747 9.747 9.003 0.744 RESID 28 (I): N 119.679 119.679 122.818 -3.139 RESID 28 (I): HA 4.557 4.557 4.370 0.187 RESID 28 (I): C 174.750 174.750 175.143 -0.393 RESID 28 (I): CA 60.519 60.519 61.155 -0.636 RESID 28 (I): CB 38.900 38.900 38.633 0.267 RESID 28 (I): H 8.207 8.207 8.068 0.139 RESID 29 (G): CA 44.000 44.000 44.599 -0.599 RESID 29 (G): H 6.600 6.600 7.156 -0.556 RESID 30 (D): HA 4.433 4.433 4.335 0.098 RESID 30 (D): C 124.898 124.898 177.071 -52.173 RESID 30 (D): CA 55.640 55.640 55.888 -0.248 RESID 30 (D): CB 40.253 40.253 39.780 0.473 RESID 31 (G): N 124.953 124.953 110.278 14.675 RESID 31 (G): C 174.597 174.597 173.441 1.156 RESID 31 (G): CA 45.538 45.538 45.083 0.455 RESID 31 (G): H 8.123 8.123 8.123 -0.000 RESID 32 (Y): N 120.143 120.143 121.308 -1.165 RESID 32 (Y): HA 4.930 4.930 5.013 -0.083 RESID 32 (Y): C 174.689 174.689 174.940 -0.251 RESID 32 (Y): CA 58.737 58.737 58.050 0.688 RESID 32 (Y): CB 42.026 42.026 40.772 1.254 RESID 32 (Y): H 7.840 7.840 7.406 0.434 RESID 33 (V): N 110.190 110.190 115.283 -5.093 RESID 33 (V): HA 5.460 5.460 5.363 0.097 RESID 33 (V): C 174.689 174.689 174.660 0.029 RESID 33 (V): CA 57.301 57.301 59.256 -1.955 RESID 33 (V): CB 35.157 35.157 36.184 -1.027 RESID 33 (V): H 9.250 9.250 9.369 -0.119 RESID 34 (I): N 119.366 119.366 122.359 -2.993 RESID 34 (I): HA 5.576 5.576 5.281 0.295 RESID 34 (I): C 174.666 174.666 175.351 -0.685 RESID 34 (I): CA 60.173 60.173 58.788 1.385 RESID 34 (I): CB 41.065 41.065 39.402 1.663 RESID 34 (I): H 9.086 9.086 8.995 0.091 RESID 35 (H): N 123.066 123.066 121.309 1.757 RESID 35 (H): HA 5.150 5.150 5.452 -0.302 RESID 35 (H): C 170.661 170.661 173.309 -2.648 RESID 35 (H): CA 54.110 54.110 54.414 -0.304 RESID 35 (H): CB 34.940 34.940 32.801 2.139 RESID 35 (H): H 9.120 9.120 9.102 0.018 RESID 36 (L): N 123.412 123.412 124.933 -1.521 RESID 36 (L): HA 4.130 4.130 4.563 -0.433 RESID 36 (L): C 172.919 172.919 175.175 -2.256 RESID 36 (L): CA 53.844 53.844 53.613 0.231 RESID 36 (L): CB 41.876 41.876 43.370 -1.494 RESID 36 (L): H 8.970 8.970 8.094 0.876 RESID 37 (A): N 129.220 129.220 130.904 -1.684 RESID 37 (A): HA 4.380 4.380 4.740 -0.360 RESID 37 (A): C 174.536 174.536 175.173 -0.637 RESID 37 (A): CA 49.536 49.536 49.624 -0.088 RESID 37 (A): CB 19.500 19.500 18.325 1.175 RESID 37 (A): H 8.106 8.106 9.052 -0.946 RESID 39 (P): HA 4.390 4.390 4.435 -0.045 RESID 39 (P): CA 63.000 63.000 63.461 -0.461 RESID 39 (P): CB 32.000 32.000 32.181 -0.181 RESID 41 (E): HA 4.270 4.270 4.879 -0.609 RESID 41 (E): CA 56.245 56.245 55.136 1.109 RESID 41 (E): CB 30.514 30.514 31.295 -0.781 RESID 42 (Y): HA 4.799 4.799 4.429 0.370 RESID 43 (P): HA 4.420 4.420 4.396 0.024 RESID 43 (P): CA 63.480 63.480 63.030 0.450 RESID 43 (P): CB 31.800 31.800 32.438 -0.638 RESID 44 (G): N 109.025 109.025 106.362 2.663 RESID 44 (G): C 173.926 173.926 174.052 -0.126 RESID 44 (G): CA 45.069 45.069 44.977 0.092 RESID 44 (G): H 8.020 8.020 8.612 -0.592 RESID 45 (A): N 123.500 123.500 123.245 0.255 RESID 45 (A): HA 4.327 4.327 4.262 0.065 RESID 45 (A): C 173.962 173.962 179.105 -5.143 RESID 45 (A): CA 52.800 52.800 52.911 -0.111 RESID 45 (A): CB 19.470 19.470 19.128 0.342 RESID 45 (A): H 8.100 8.100 7.705 0.395 RESID 46 (G): N 108.126 108.126 110.541 -2.415 RESID 46 (G): C 174.292 174.292 174.211 0.081 RESID 46 (G): CA 45.293 45.293 45.296 -0.003 RESID 46 (G): H 8.420 8.420 8.632 -0.212 RESID 47 (S): C 178.417 178.417 175.071 3.346 RESID 47 (S): CA 59.694 59.694 55.962 3.732 RESID 47 (S): CB 75.808 75.808 64.058 11.750 RESID 48 (S): N 117.944 117.944 117.803 0.141 RESID 48 (S): HA 4.267 4.267 4.411 -0.144 RESID 48 (S): C 178.417 178.417 175.652 2.765 RESID 48 (S): CA 53.259 53.259 61.081 -7.822 RESID 48 (S): CB 68.612 68.612 63.177 5.435 RESID 48 (S): H 8.074 8.074 8.923 -0.849 RESID 49 (S): HA 4.456 4.456 4.463 -0.007 RESID 49 (S): C 174.628 174.628 174.409 0.219 RESID 49 (S): CA 58.530 58.530 59.118 -0.588 RESID 49 (S): CB 63.582 63.582 63.975 -0.393 RESID 50 (V): N 120.507 120.507 118.261 2.246 RESID 50 (V): HA 4.059 4.059 4.040 0.019 RESID 50 (V): C 175.818 175.818 173.794 2.024 RESID 50 (V): CA 62.700 62.700 63.235 -0.535 RESID 50 (V): CB 32.416 32.416 33.782 -1.366 RESID 50 (V): H 7.924 7.924 7.802 0.122 RESID 51 (F): HA 4.630 4.630 4.961 -0.331 RESID 51 (F): CA 57.939 57.939 57.056 0.883 RESID 51 (F): CB 39.470 39.470 39.860 -0.390 RESID 52 (S): N 116.798 116.798 115.710 1.088 RESID 52 (S): HA 4.436 4.436 4.549 -0.113 RESID 52 (S): C 174.445 174.445 174.578 -0.133 RESID 52 (S): CA 58.311 58.311 56.815 1.496 RESID 52 (S): CB 63.889 63.889 64.548 -0.659 RESID 52 (S): H 8.029 8.029 7.499 0.530 RESID 53 (V): N 120.917 120.917 121.409 -0.492 RESID 53 (V): HA 4.093 4.093 4.083 0.010 RESID 53 (V): C 176.184 176.184 175.689 0.495 RESID 53 (V): CA 62.725 62.725 63.645 -0.920 RESID 53 (V): CB 32.416 32.416 32.258 0.158 RESID 53 (V): H 8.013 8.013 8.184 -0.171 RESID 54 (L): N 123.756 123.756 123.697 0.059 RESID 54 (L): HA 4.380 4.380 4.831 -0.451 RESID 54 (L): C 177.313 177.313 175.492 1.821 RESID 54 (L): CA 55.287 55.287 54.624 0.663 RESID 54 (L): CB 42.172 42.172 42.764 -0.592 RESID 54 (L): H 8.118 8.118 8.133 -0.015 RESID 55 (S): N 115.595 115.595 116.407 -0.812 RESID 55 (S): HA 4.467 4.467 4.748 -0.281 RESID 55 (S): CA 58.365 58.365 56.696 1.669 RESID 55 (S): CB 63.793 63.793 64.236 -0.443 RESID 55 (S): H 8.113 8.113 7.703 0.410 RESID 56 (N): HA 4.900 4.900 4.703 0.197 RESID 56 (N): C 174.781 174.781 175.026 -0.245 RESID 56 (N): CA 52.900 52.900 53.427 -0.527 RESID 56 (N): CB 39.200 39.200 39.652 -0.452 RESID 57 (S): N 115.099 115.099 116.616 -1.517 RESID 57 (S): HA 4.710 4.710 4.255 0.455 RESID 57 (S): C 172.919 172.919 174.295 -1.376 RESID 57 (S): CA 58.311 58.311 58.880 -0.569 RESID 57 (S): CB 64.754 64.754 63.901 0.853 RESID 57 (S): H 8.090 8.090 8.417 -0.327 RESID 58 (A): N 125.210 125.210 125.019 0.191 RESID 58 (A): HA 4.513 4.513 4.602 -0.089 RESID 58 (A): C 174.658 174.658 175.775 -1.117 RESID 58 (A): CA 51.079 51.079 51.297 -0.218 RESID 58 (A): CB 22.377 22.377 20.678 1.699 RESID 58 (A): H 8.550 8.550 8.624 -0.074 RESID 59 (E): N 120.283 120.283 120.141 0.142 RESID 59 (E): HA 5.033 5.033 5.054 -0.021 RESID 59 (E): C 176.123 176.123 174.933 1.190 RESID 59 (E): CA 53.884 53.884 55.072 -1.188 RESID 59 (E): CB 34.292 34.292 34.381 -0.089 RESID 59 (E): H 8.145 8.145 8.493 -0.348 RESID 60 (V): N 125.217 125.217 127.107 -1.890 RESID 60 (V): HA 4.330 4.330 4.170 0.160 RESID 60 (V): C 176.733 176.733 175.176 1.557 RESID 60 (V): CA 62.678 62.678 62.918 -0.240 RESID 60 (V): CB 30.670 30.670 31.665 -0.994 RESID 60 (V): H 8.509 8.509 8.964 -0.455 RESID 61 (K): N 129.209 129.209 128.132 1.077 RESID 61 (K): HA 4.900 4.900 4.842 0.058 RESID 61 (K): C 174.109 174.109 173.931 0.178 RESID 61 (K): CA 55.392 55.392 53.940 1.452 RESID 61 (K): CB 37.944 37.944 36.761 1.183 RESID 61 (K): H 9.070 9.070 8.799 0.271 RESID 62 (R): N 123.674 123.674 121.444 2.230 RESID 62 (R): HA 5.690 5.690 5.390 0.300 RESID 62 (R): C 175.757 175.757 174.796 0.961 RESID 62 (R): CA 54.323 54.323 55.193 -0.870 RESID 62 (R): CB 32.082 32.082 33.225 -1.143 RESID 62 (R): H 8.811 8.811 8.523 0.288 RESID 63 (E): N 124.876 124.876 123.483 1.393 RESID 63 (E): HA 4.990 4.990 4.619 0.371 RESID 63 (E): C 174.536 174.536 174.055 0.481 RESID 63 (E): CA 54.754 54.754 55.810 -1.056 RESID 63 (E): CB 36.983 36.983 31.667 5.316 RESID 63 (E): H 8.985 8.985 9.253 -0.268 RESID 64 (R): N 121.803 121.803 118.559 3.244 RESID 64 (R): HA 3.937 3.937 4.667 -0.730 RESID 64 (R): C 177.801 177.801 177.490 0.311 RESID 64 (R): CA 56.822 56.822 55.463 1.359 RESID 64 (R): CB 29.488 29.488 31.289 -1.801 RESID 64 (R): H 9.280 9.280 8.535 0.745 RESID 65 (L): N 124.627 124.627 125.603 -0.976 RESID 65 (L): HA 3.560 3.560 3.823 -0.263 RESID 65 (L): C 177.649 177.649 177.590 0.059 RESID 65 (L): CA 58.950 58.950 58.800 0.150 RESID 65 (L): CB 41.595 41.595 42.087 -0.492 RESID 65 (L): H 8.840 8.840 8.738 0.102 RESID 66 (E): N 115.380 115.380 116.111 -0.731 RESID 66 (E): HA 3.840 3.840 3.823 0.017 RESID 66 (E): C 178.534 178.534 178.533 0.001 RESID 66 (E): CA 59.481 59.481 59.129 0.352 RESID 66 (E): CB 29.103 29.103 28.669 0.434 RESID 66 (E): H 9.411 9.411 8.523 0.888 RESID 67 (D): N 118.581 118.581 120.670 -2.089 RESID 67 (D): HA 4.460 4.460 4.420 0.040 RESID 67 (D): CA 56.503 56.503 56.432 0.071 RESID 67 (D): CB 40.592 40.592 41.295 -0.704 RESID 67 (D): H 6.829 6.829 7.539 -0.710 RESID 68 (V): N 119.976 119.976 119.072 0.904 RESID 68 (V): HA 3.640 3.640 3.573 0.067 RESID 68 (V): C 177.618 177.618 177.881 -0.263 RESID 68 (V): CA 65.070 65.070 65.566 -0.496 RESID 68 (V): CB 32.082 32.082 31.809 0.273 RESID 68 (V): H 7.410 7.410 7.905 -0.495 RESID 69 (V): N 116.944 116.944 116.802 0.142 RESID 69 (V): HA 3.520 3.520 4.040 -0.520 RESID 69 (V): C 178.412 178.412 175.906 2.506 RESID 69 (V): CA 65.337 65.337 62.797 2.539 RESID 69 (V): CB 32.036 32.036 31.152 0.883 RESID 69 (V): H 8.270 8.270 8.443 -0.173 RESID 70 (G): N 107.728 107.728 108.235 -0.507 RESID 70 (G): C 175.604 175.604 174.889 0.715 RESID 70 (G): CA 47.409 47.409 46.721 0.688 RESID 70 (G): H 7.410 7.410 7.432 -0.022 RESID 71 (G): N 110.879 110.879 112.620 -1.741 RESID 71 (G): C 174.597 174.597 174.400 0.197 RESID 71 (G): CA 45.176 45.176 45.063 0.113 RESID 71 (G): H 8.850 8.850 8.515 0.335 RESID 72 (C): N 118.581 118.581 116.867 1.714 RESID 72 (C): HA 4.510 4.510 5.131 -0.621 RESID 72 (C): C 174.262 174.262 173.791 0.471 RESID 72 (C): CA 60.013 60.013 57.649 2.364 RESID 72 (C): CB 29.295 29.295 30.949 -1.654 RESID 72 (C): H 7.643 7.643 7.976 -0.333 RESID 73 (C): N 120.200 120.200 118.638 1.562 RESID 73 (C): HA 4.534 4.534 4.940 -0.406 RESID 73 (C): C 173.377 173.377 173.217 0.160 RESID 73 (C): CA 59.588 59.588 57.438 2.150 RESID 73 (C): CB 28.046 28.046 30.611 -2.565 RESID 73 (C): H 9.000 9.000 8.768 0.232 RESID 74 (Y): N 119.073 119.073 116.531 2.542 RESID 74 (Y): HA 5.590 5.590 5.565 0.025 RESID 74 (Y): C 173.177 173.177 173.823 -0.646 RESID 74 (Y): CA 55.286 55.286 56.250 -0.964 RESID 74 (Y): CB 41.876 41.876 41.177 0.699 RESID 74 (Y): H 8.145 8.145 8.272 -0.127 RESID 75 (R): N 115.555 115.555 119.391 -3.836 RESID 75 (R): HA 4.630 4.630 4.510 0.120 RESID 75 (R): C 174.323 174.323 174.099 0.224 RESID 75 (R): CA 53.850 53.850 54.358 -0.508 RESID 75 (R): CB 33.100 33.100 34.179 -1.079 RESID 75 (R): H 9.010 9.010 8.771 0.239 RESID 76 (V): N 123.081 123.081 125.727 -2.646 RESID 76 (V): HA 4.559 4.559 4.457 0.102 RESID 76 (V): C 176.794 176.794 176.077 0.717 RESID 76 (V): CA 62.885 62.885 63.419 -0.534 RESID 76 (V): CB 32.178 32.178 31.958 0.220 RESID 76 (V): H 8.516 8.516 8.542 -0.026 RESID 77 (N): N 125.850 125.850 126.214 -0.364 RESID 77 (N): HA 4.870 4.870 4.898 -0.028 RESID 77 (N): C 173.420 173.420 173.366 0.054 RESID 77 (N): CA 52.036 52.036 53.564 -1.528 RESID 77 (N): CB 38.520 38.520 40.843 -2.323 RESID 77 (N): H 8.830 8.830 8.386 0.444 RESID 78 (N): N 124.122 124.122 122.062 2.060 RESID 78 (N): HA 5.340 5.340 5.037 0.303 RESID 78 (N): C 178.320 178.320 175.581 2.739 RESID 78 (N): CA 51.974 51.974 52.702 -0.728 RESID 78 (N): CB 37.070 37.070 38.823 -1.753 RESID 78 (N): H 8.674 8.674 8.684 -0.010 RESID 79 (S): N 117.790 117.790 116.388 1.402 RESID 79 (S): HA 4.130 4.130 4.242 -0.112 RESID 79 (S): CA 62.100 62.100 60.678 1.423 RESID 79 (S): CB 63.000 63.000 63.223 -0.223 RESID 79 (S): H 8.120 8.120 8.244 -0.124 RESID 80 (L): N 121.409 121.409 123.179 -1.770 RESID 80 (L): HA 4.470 4.470 4.055 0.415 RESID 80 (L): C 177.679 177.679 178.020 -0.341 RESID 80 (L): CA 55.759 55.759 56.930 -1.171 RESID 80 (L): CB 41.500 41.500 41.734 -0.234 RESID 80 (L): H 7.995 7.995 8.023 -0.028 RESID 81 (D): N 121.703 121.703 117.668 4.035 RESID 81 (D): HA 5.126 5.126 4.305 0.821 RESID 81 (D): C 176.794 176.794 177.086 -0.292 RESID 81 (D): CA 56.400 56.400 57.196 -0.796 RESID 81 (D): CB 40.250 40.250 40.697 -0.447 RESID 81 (D): H 8.343 8.343 8.766 -0.423 RESID 82 (H): HA 4.460 4.460 4.363 0.097 RESID 82 (H): C 175.269 175.269 176.784 -1.515 RESID 82 (H): CA 57.900 57.900 58.329 -0.429 RESID 82 (H): CB 29.766 29.766 29.681 0.085 RESID 83 (E): N 118.678 118.678 117.690 0.988 RESID 83 (E): HA 4.160 4.160 4.049 0.111 RESID 83 (E): C 174.903 174.903 176.461 -1.558 RESID 83 (E): CA 56.800 56.800 57.547 -0.747 RESID 83 (E): CB 32.563 32.563 29.666 2.897 RESID 83 (E): H 7.480 7.480 7.840 -0.360 RESID 84 (Y): N 119.069 119.069 118.780 0.289 RESID 84 (Y): HA 4.730 4.730 4.544 0.186 RESID 84 (Y): C 173.346 173.346 176.244 -2.898 RESID 84 (Y): CA 55.095 55.095 58.703 -3.608 RESID 84 (Y): CB 41.449 41.449 39.850 1.599 RESID 84 (Y): H 8.207 8.207 7.562 0.645 RESID 85 (Q): N 119.850 119.850 117.594 2.256 RESID 85 (Q): HA 4.792 4.792 4.929 -0.137 RESID 85 (Q): C 175.238 175.238 173.961 1.277 RESID 85 (Q): CA 53.100 53.100 52.876 0.224 RESID 85 (Q): CB 29.488 29.488 29.868 -0.380 RESID 85 (Q): H 8.388 8.388 7.797 0.591 RESID 86 (P): HA 4.440 4.440 4.352 0.088 RESID 86 (P): C 176.916 176.916 176.334 0.582 RESID 86 (P): CA 62.600 62.600 63.519 -0.919 RESID 86 (P): CB 31.648 31.648 31.893 -0.245 RESID 87 (R): N 120.985 120.985 117.018 3.967 RESID 87 (R): HA 4.410 4.410 4.300 0.110 RESID 87 (R): CA 55.600 55.600 55.810 -0.210 RESID 87 (R): CB 30.670 30.670 29.262 1.408 RESID 87 (R): H 8.271 8.271 8.142 0.129 RESID 88 (P): HA 4.470 4.470 4.589 -0.119 RESID 88 (P): CA 63.200 63.200 62.388 0.812 RESID 88 (P): CB 32.270 32.270 31.866 0.404 RESID 89 (V): N 125.533 125.533 125.898 -0.365 RESID 89 (V): HA 3.490 3.490 3.669 -0.179 RESID 89 (V): C 176.733 176.733 177.327 -0.594 RESID 89 (V): CA 67.473 67.473 66.280 1.193 RESID 89 (V): CB 31.700 31.700 31.578 0.122 RESID 89 (V): H 8.708 8.708 7.913 0.795 RESID 90 (E): N 117.208 117.208 118.524 -1.316 RESID 90 (E): HA 4.010 4.010 4.051 -0.041 RESID 90 (E): C 179.510 179.510 178.863 0.647 RESID 90 (E): CA 59.800 59.800 59.711 0.089 RESID 90 (E): CB 28.719 28.719 28.816 -0.097 RESID 90 (E): H 9.360 9.360 8.782 0.578 RESID 91 (V): N 119.850 119.850 120.952 -1.102 RESID 91 (V): HA 3.840 3.840 3.794 0.046 RESID 91 (V): C 178.381 178.381 178.205 0.176 RESID 91 (V): CA 64.906 64.906 66.109 -1.202 RESID 91 (V): CB 31.890 31.890 31.571 0.319 RESID 91 (V): H 7.137 7.137 7.481 -0.344 RESID 92 (I): N 122.443 122.443 121.495 0.948 RESID 92 (I): HA 3.300 3.300 3.805 -0.505 RESID 92 (I): C 177.766 177.766 178.433 -0.667 RESID 92 (I): CA 66.448 66.448 65.549 0.899 RESID 92 (I): CB 38.663 38.663 38.236 0.426 RESID 92 (I): H 8.010 8.010 8.076 -0.066 RESID 93 (I): N 115.255 115.255 121.087 -5.832 RESID 93 (I): HA 3.514 3.514 3.569 -0.055 RESID 93 (I): C 177.984 177.984 177.931 0.053 RESID 93 (I): CA 64.959 64.959 66.004 -1.044 RESID 93 (I): CB 36.933 36.933 37.622 -0.689 RESID 93 (I): H 8.310 8.310 8.509 -0.199 RESID 94 (S): N 115.268 115.268 116.540 -1.272 RESID 94 (S): HA 4.120 4.120 4.121 -0.001 RESID 94 (S): C 176.886 176.886 176.598 0.288 RESID 94 (S): CA 62.300 62.300 62.398 -0.098 RESID 94 (S): H 7.929 7.929 8.486 -0.557 RESID 95 (S): N 117.795 117.795 118.709 -0.914 RESID 95 (S): HA 4.218 4.218 4.114 0.104 RESID 95 (S): C 176.886 176.886 176.137 0.749 RESID 95 (S): CA 62.100 62.100 62.222 -0.122 RESID 95 (S): CB 63.000 63.000 62.880 0.120 RESID 95 (S): H 8.160 8.160 8.180 -0.020 RESID 96 (A): HA 3.900 3.900 4.004 -0.104 RESID 96 (A): C 179.510 179.510 179.055 0.455 RESID 96 (A): CA 55.120 55.120 54.781 0.339 RESID 96 (A): CB 19.686 19.686 18.480 1.206 RESID 96 (A): H 8.106 8.106 8.060 0.046 RESID 97 (K): N 115.846 115.846 117.728 -1.882 RESID 97 (K): HA 3.800 3.800 4.036 -0.236 RESID 97 (K): C 179.711 179.711 179.717 -0.006 RESID 97 (K): CA 60.226 60.226 59.382 0.844 RESID 97 (K): CB 32.563 32.563 32.401 0.162 RESID 97 (K): H 8.240 8.240 7.952 0.288 RESID 98 (E): N 117.018 117.018 119.142 -2.124 RESID 98 (E): HA 4.140 4.140 4.110 0.030 RESID 98 (E): C 177.313 177.313 178.448 -1.135 RESID 98 (E): CA 58.099 58.099 58.615 -0.516 RESID 98 (E): CB 29.918 29.918 29.164 0.754 RESID 98 (E): H 7.500 7.500 8.163 -0.663 RESID 99 (M): N 114.669 114.669 117.137 -2.468 RESID 99 (M): HA 4.520 4.520 4.290 0.230 RESID 99 (M): C 175.909 175.909 176.392 -0.483 RESID 99 (M): CA 55.049 55.049 57.305 -2.256 RESID 99 (M): CB 33.716 33.716 33.485 0.231 RESID 99 (M): H 7.380 7.380 7.880 -0.500 RESID 100 (V): N 119.167 119.167 119.450 -0.283 RESID 100 (V): HA 3.250 3.250 3.482 -0.232 RESID 100 (V): C 177.038 177.038 176.822 0.216 RESID 100 (V): CA 65.916 65.916 64.679 1.237 RESID 100 (V): CB 31.410 31.410 31.403 0.007 RESID 100 (V): H 7.060 7.060 7.491 -0.431 RESID 101 (G): N 116.705 116.705 115.193 1.512 RESID 101 (G): C 174.750 174.750 173.755 0.995 RESID 101 (G): CA 44.431 44.431 44.733 -0.302 RESID 101 (G): H 8.971 8.971 8.678 0.293 RESID 102 (Q): N 120.004 120.004 119.680 0.324 RESID 102 (Q): HA 4.208 4.208 4.318 -0.110 RESID 102 (Q): C 174.994 174.994 174.901 0.093 RESID 102 (Q): CA 56.663 56.663 55.937 0.726 RESID 102 (Q): CB 29.000 29.000 29.728 -0.728 RESID 102 (Q): H 8.120 8.120 7.916 0.204 RESID 103 (K): N 120.534 120.534 124.616 -4.082 RESID 103 (K): HA 5.220 5.220 5.207 0.013 RESID 103 (K): C 176.733 176.733 175.854 0.879 RESID 103 (K): CA 54.642 54.642 55.015 -0.373 RESID 103 (K): CB 34.196 34.196 35.301 -1.105 RESID 103 (K): H 8.343 8.343 8.432 -0.089 RESID 104 (M): N 119.872 119.872 121.606 -1.734 RESID 104 (M): HA 4.710 4.710 4.819 -0.109 RESID 104 (M): C 174.231 174.231 174.400 -0.169 RESID 104 (M): CA 54.276 54.276 54.713 -0.437 RESID 104 (M): CB 36.695 36.695 36.675 0.020 RESID 104 (M): H 8.544 8.544 8.425 0.119 RESID 105 (K): N 121.148 121.148 120.054 1.094 RESID 105 (K): HA 4.370 4.370 4.282 0.088 RESID 105 (K): C 175.517 175.517 174.956 0.561 RESID 105 (K): CA 57.000 57.000 56.368 0.632 RESID 105 (K): CB 32.851 32.851 33.283 -0.432 RESID 105 (K): H 8.330 8.330 8.489 -0.159 RESID 106 (Y): CA 59.647 59.647 58.181 1.466 RESID 106 (Y): CB 38.086 38.086 38.491 -0.405 RESID 107 (S): N 114.669 114.669 113.799 0.870 RESID 107 (S): HA 4.507 4.507 4.312 0.195 RESID 107 (S): C 178.002 178.002 173.220 4.782 RESID 107 (S): CA 55.552 55.552 57.925 -2.373 RESID 107 (S): CB 74.790 74.790 63.535 11.255 RESID 107 (S): H 8.290 8.290 8.384 -0.094 RESID 108 (I): HA 4.221 4.221 4.336 -0.115 RESID 108 (I): CA 60.800 60.800 60.234 0.566 RESID 108 (I): CB 38.400 38.400 37.602 0.798 RESID 109 (V): HA 4.130 4.130 3.766 0.364 RESID 109 (V): CA 62.670 62.670 65.715 -3.045 RESID 109 (V): CB 32.530 32.530 31.920 0.610 RESID 110 (S): HA 4.360 4.360 4.228 0.132 RESID 110 (S): C 174.079 174.079 176.528 -2.449 RESID 110 (S): CA 58.670 58.670 61.496 -2.826 RESID 110 (S): CB 63.736 63.736 62.635 1.101 RESID 110 (S): H 8.130 8.130 8.514 -0.384 RESID 111 (R): N 121.671 121.671 122.787 -1.116 RESID 111 (R): HA 4.250 4.250 4.182 0.068 RESID 111 (R): C 175.391 175.391 178.379 -2.988 RESID 111 (R): CA 56.237 56.237 58.400 -2.163 RESID 111 (R): CB 30.687 30.687 29.698 0.989 RESID 111 (R): H 8.239 8.239 7.803 0.436 RESID 112 (N): N 121.899 121.899 119.137 2.762 RESID 112 (N): HA 4.790 4.790 4.592 0.198 RESID 112 (N): C 175.526 175.526 177.588 -2.062 RESID 112 (N): CA 55.705 55.705 57.215 -1.510 RESID 112 (N): CB 38.328 38.328 38.403 -0.075 RESID 112 (N): H 8.110 8.110 8.518 -0.408 RESID 113 (C): HA 4.488 4.488 4.295 0.193 RESID 113 (C): C 176.337 176.337 176.559 -0.222 RESID 113 (C): CA 61.609 61.609 64.243 -2.634 RESID 113 (C): CB 27.200 27.200 27.992 -0.792 RESID 113 (C): H 7.120 7.120 8.323 -1.203 RESID 114 (E): N 124.923 124.923 120.843 4.080 RESID 114 (E): HA 3.448 3.448 3.809 -0.361 RESID 114 (E): C 177.862 177.862 178.586 -0.724 RESID 114 (E): CA 58.577 58.577 59.690 -1.113 RESID 114 (E): CB 30.110 30.110 29.699 0.411 RESID 114 (E): H 7.780 7.780 8.437 -0.657 RESID 115 (H): N 119.320 119.320 119.894 -0.574 RESID 115 (H): HA 4.370 4.370 4.324 0.046 RESID 115 (H): C 177.161 177.161 176.900 0.261 RESID 115 (H): CA 58.600 58.600 59.180 -0.580 RESID 115 (H): CB 30.400 30.400 29.797 0.603 RESID 115 (H): H 8.047 8.047 8.823 -0.776 RESID 116 (F): N 117.150 117.150 121.439 -4.289 RESID 116 (F): HA 4.350 4.350 4.001 0.349 RESID 116 (F): CA 61.077 61.077 60.995 0.082 RESID 116 (F): CB 39.700 39.700 38.913 0.787 RESID 116 (F): H 8.164 8.164 8.350 -0.186 RESID 117 (V): N 108.248 108.248 114.716 -6.468 RESID 117 (V): HA 3.850 3.850 3.136 0.714 RESID 117 (V): C 177.984 177.984 177.516 0.468 RESID 117 (V): CA 64.427 64.427 65.056 -0.629 RESID 117 (V): CB 30.398 30.398 29.732 0.666 RESID 117 (V): H 7.142 7.142 8.356 -1.214 RESID 118 (T): N 117.385 117.385 118.422 -1.037 RESID 118 (T): HA 4.030 4.030 3.987 0.043 RESID 118 (T): C 178.253 178.253 176.451 1.802 RESID 118 (T): CA 66.714 66.714 66.894 -0.180 RESID 118 (T): CB 68.271 68.271 68.457 -0.186 RESID 118 (T): H 8.435 8.435 7.726 0.709 RESID 119 (Q): N 121.710 121.710 120.335 1.375 RESID 119 (Q): HA 3.890 3.890 3.863 0.027 RESID 119 (Q): CA 58.849 58.849 58.838 0.011 RESID 119 (Q): CB 27.730 27.730 28.135 -0.405 RESID 119 (Q): H 8.063 8.063 8.123 -0.060 RESID 120 (L): N 117.995 117.995 117.040 0.955 RESID 120 (L): HA 3.840 3.840 3.932 -0.092 RESID 120 (L): C 178.351 178.351 178.266 0.085 RESID 120 (L): CA 57.360 57.360 57.137 0.223 RESID 120 (L): CB 42.076 42.076 42.116 -0.040 RESID 120 (L): H 6.858 6.858 7.715 -0.857 RESID 121 (R): N 117.193 117.193 116.621 0.572 RESID 121 (R): HA 3.920 3.920 4.091 -0.171 RESID 121 (R): C 175.330 175.330 178.168 -2.838 RESID 121 (R): CA 59.200 59.200 57.190 2.010 RESID 121 (R): CB 30.256 30.256 29.248 1.008 RESID 121 (R): H 7.650 7.650 7.575 0.075 RESID 122 (Y): N 111.968 111.968 123.040 -11.072 RESID 122 (Y): HA 4.640 4.640 4.277 0.363 RESID 122 (Y): C 176.794 176.794 176.945 -0.151 RESID 122 (Y): CA 58.577 58.577 60.327 -1.750 RESID 122 (Y): CB 39.674 39.674 38.145 1.529 RESID 122 (Y): H 8.110 8.110 7.744 0.366 RESID 123 (G): N 109.613 109.613 106.128 3.485 RESID 123 (G): C 172.370 172.370 175.518 -3.148 RESID 123 (G): CA 45.016 45.016 46.796 -1.780 RESID 123 (G): H 7.970 7.970 8.311 -0.341 RESID 124 (K): N 118.288 118.288 117.116 1.172 RESID 124 (K): HA 4.340 4.340 4.483 -0.143 RESID 124 (K): C 174.514 174.514 175.168 -0.654 RESID 124 (K): CA 55.440 55.440 54.756 0.684 RESID 124 (K): CB 33.908 33.908 33.316 0.592 RESID 124 (K): H 7.540 7.540 7.832 -0.292 N HA C CA CB H RESID 7 (E): 1.389 -0.275 0.047 -0.510 -0.825 -0.187 RESID 8 (P): ----- -0.199 ----- 0.003 -1.183 ----- RESID 9 (K): 2.911 0.104 -1.075 0.690 -0.511 1.010 RESID 10 (P): ----- -0.762 ----- 1.160 -0.615 ----- RESID 11 (G): -1.121 ----- -1.830 -0.303 ----- 0.058 RESID 12 (D): -0.531 -0.261 0.909 2.182 -0.045 0.247 RESID 13 (L): 3.209 -0.637 0.530 0.713 -4.655 0.851 RESID 14 (I): 3.102 -0.259 -2.675 -2.578 -2.589 -0.153 RESID 15 (E): 2.819 -1.109 -1.661 -1.481 0.916 -0.520 RESID 16 (I): 1.362 -0.498 0.352 2.544 1.578 -0.489 RESID 17 (F): -3.173 -0.114 0.681 1.440 -1.871 -0.536 RESID 18 (R): -3.394 0.602 -0.169 -3.323 -0.168 -0.405 RESID 19 (L): 5.281 0.227 -0.274 2.176 -2.550 1.140 RESID 20 (G): 9.213 ----- 0.374 0.203 ----- 0.431 RESID 21 (Y): 2.190 0.011 -1.165 0.974 -0.871 0.271 RESID 22 (E): -2.185 -0.115 -0.547 1.029 -0.973 -0.333 RESID 23 (H): 6.827 0.460 -0.596 -0.335 1.952 -0.174 RESID 24 (W): 5.579 0.057 -0.664 -0.286 -0.763 -2.000 RESID 25 (A): 0.092 -0.845 -1.882 -0.108 -0.418 -0.197 RESID 26 (L): 1.120 -0.004 0.804 0.234 -0.459 -0.148 RESID 27 (Y): -1.031 -0.097 0.159 1.710 0.610 0.744 RESID 28 (I): -3.139 0.187 -0.393 -0.636 0.267 0.139 RESID 29 (G): ----- ----- ----- -0.599 ----- -0.556 RESID 30 (D): ----- 0.098 -52.173 -0.248 0.473 ----- RESID 31 (G): 14.675 ----- 1.156 0.455 ----- -0.000 RESID 32 (Y): -1.165 -0.083 -0.251 0.688 1.254 0.434 RESID 33 (V): -5.093 0.097 0.029 -1.955 -1.027 -0.119 RESID 34 (I): -2.993 0.295 -0.685 1.385 1.663 0.091 RESID 35 (H): 1.757 -0.302 -2.648 -0.304 2.139 0.018 RESID 36 (L): -1.521 -0.433 -2.256 0.231 -1.494 0.876 RESID 37 (A): -1.684 -0.360 -0.637 -0.088 1.175 -0.946 RESID 39 (P): ----- -0.045 ----- -0.461 -0.181 ----- RESID 41 (E): ----- -0.609 ----- 1.109 -0.781 ----- RESID 42 (Y): ----- 0.370 ----- ----- ----- ----- RESID 43 (P): ----- 0.024 ----- 0.450 -0.638 ----- RESID 44 (G): 2.663 ----- -0.126 0.092 ----- -0.592 RESID 45 (A): 0.255 0.065 -5.143 -0.111 0.342 0.395 RESID 46 (G): -2.415 ----- 0.081 -0.003 ----- -0.212 RESID 47 (S): ----- ----- 3.346 3.732 11.750 ----- RESID 48 (S): 0.141 -0.144 2.765 -7.822 5.435 -0.849 RESID 49 (S): ----- -0.007 0.219 -0.588 -0.393 ----- RESID 50 (V): 2.246 0.019 2.024 -0.535 -1.366 0.122 RESID 51 (F): ----- -0.331 ----- 0.883 -0.390 ----- RESID 52 (S): 1.088 -0.113 -0.133 1.496 -0.659 0.530 RESID 53 (V): -0.492 0.010 0.495 -0.920 0.158 -0.171 RESID 54 (L): 0.059 -0.451 1.821 0.663 -0.592 -0.015 RESID 55 (S): -0.812 -0.281 ----- 1.669 -0.443 0.410 RESID 56 (N): ----- 0.197 -0.245 -0.527 -0.452 ----- RESID 57 (S): -1.517 0.455 -1.376 -0.569 0.853 -0.327 RESID 58 (A): 0.191 -0.089 -1.117 -0.218 1.699 -0.074 RESID 59 (E): 0.142 -0.021 1.190 -1.188 -0.089 -0.348 RESID 60 (V): -1.890 0.160 1.557 -0.240 -0.994 -0.455 RESID 61 (K): 1.077 0.058 0.178 1.452 1.183 0.271 RESID 62 (R): 2.230 0.300 0.961 -0.870 -1.143 0.288 RESID 63 (E): 1.393 0.371 0.481 -1.056 5.316 -0.268 RESID 64 (R): 3.244 -0.730 0.311 1.359 -1.801 0.745 RESID 65 (L): -0.976 -0.263 0.059 0.150 -0.492 0.102 RESID 66 (E): -0.731 0.017 0.001 0.352 0.434 0.888 RESID 67 (D): -2.089 0.040 ----- 0.071 -0.704 -0.710 RESID 68 (V): 0.904 0.067 -0.263 -0.496 0.273 -0.495 RESID 69 (V): 0.142 -0.520 2.506 2.539 0.883 -0.173 RESID 70 (G): -0.507 ----- 0.715 0.688 ----- -0.022 RESID 71 (G): -1.741 ----- 0.197 0.113 ----- 0.335 RESID 72 (C): 1.714 -0.621 0.471 2.364 -1.654 -0.333 RESID 73 (C): 1.562 -0.406 0.160 2.150 -2.565 0.232 RESID 74 (Y): 2.542 0.025 -0.646 -0.964 0.699 -0.127 RESID 75 (R): -3.836 0.120 0.224 -0.508 -1.079 0.239 RESID 76 (V): -2.646 0.102 0.717 -0.534 0.220 -0.026 RESID 77 (N): -0.364 -0.028 0.054 -1.528 -2.323 0.444 RESID 78 (N): 2.060 0.303 2.739 -0.728 -1.753 -0.010 RESID 79 (S): 1.402 -0.112 ----- 1.423 -0.223 -0.124 RESID 80 (L): -1.770 0.415 -0.341 -1.171 -0.234 -0.028 RESID 81 (D): 4.035 0.821 -0.292 -0.796 -0.447 -0.423 RESID 82 (H): ----- 0.097 -1.515 -0.429 0.085 ----- RESID 83 (E): 0.988 0.111 -1.558 -0.747 2.897 -0.360 RESID 84 (Y): 0.289 0.186 -2.898 -3.608 1.599 0.645 RESID 85 (Q): 2.256 -0.137 1.277 0.224 -0.380 0.591 RESID 86 (P): ----- 0.088 0.582 -0.919 -0.245 ----- RESID 87 (R): 3.967 0.110 ----- -0.210 1.408 0.129 RESID 88 (P): ----- -0.119 ----- 0.812 0.404 ----- RESID 89 (V): -0.365 -0.179 -0.594 1.193 0.122 0.795 RESID 90 (E): -1.316 -0.041 0.647 0.089 -0.097 0.578 RESID 91 (V): -1.102 0.046 0.176 -1.202 0.319 -0.344 RESID 92 (I): 0.948 -0.505 -0.667 0.899 0.426 -0.066 RESID 93 (I): -5.832 -0.055 0.053 -1.044 -0.689 -0.199 RESID 94 (S): -1.272 -0.001 0.288 -0.098 ----- -0.557 RESID 95 (S): -0.914 0.104 0.749 -0.122 0.120 -0.020 RESID 96 (A): ----- -0.104 0.455 0.339 1.206 0.046 RESID 97 (K): -1.882 -0.236 -0.006 0.844 0.162 0.288 RESID 98 (E): -2.124 0.030 -1.135 -0.516 0.754 -0.663 RESID 99 (M): -2.468 0.230 -0.483 -2.256 0.231 -0.500 RESID 100 (V): -0.283 -0.232 0.216 1.237 0.007 -0.431 RESID 101 (G): 1.512 ----- 0.995 -0.302 ----- 0.293 RESID 102 (Q): 0.324 -0.110 0.093 0.726 -0.728 0.204 RESID 103 (K): -4.082 0.013 0.879 -0.373 -1.105 -0.089 RESID 104 (M): -1.734 -0.109 -0.169 -0.437 0.020 0.119 RESID 105 (K): 1.094 0.088 0.561 0.632 -0.432 -0.159 RESID 106 (Y): ----- ----- ----- 1.466 -0.405 ----- RESID 107 (S): 0.870 0.195 4.782 -2.373 11.255 -0.094 RESID 108 (I): ----- -0.115 ----- 0.566 0.798 ----- RESID 109 (V): ----- 0.364 ----- -3.045 0.610 ----- RESID 110 (S): ----- 0.132 -2.449 -2.826 1.101 -0.384 RESID 111 (R): -1.116 0.068 -2.988 -2.163 0.989 0.436 RESID 112 (N): 2.762 0.198 -2.062 -1.510 -0.075 -0.408 RESID 113 (C): ----- 0.193 -0.222 -2.634 -0.792 -1.203 RESID 114 (E): 4.080 -0.361 -0.724 -1.113 0.411 -0.657 RESID 115 (H): -0.574 0.046 0.261 -0.580 0.603 -0.776 RESID 116 (F): -4.289 0.349 ----- 0.082 0.787 -0.186 RESID 117 (V): -6.468 0.714 0.468 -0.629 0.666 -1.214 RESID 118 (T): -1.037 0.043 1.802 -0.180 -0.186 0.709 RESID 119 (Q): 1.375 0.027 ----- 0.011 -0.405 -0.060 RESID 120 (L): 0.955 -0.092 0.085 0.223 -0.040 -0.857 RESID 121 (R): 0.572 -0.171 -2.838 2.010 1.008 0.075 RESID 122 (Y): -11.072 0.363 -0.151 -1.750 1.529 0.366 RESID 123 (G): 3.485 ----- -3.148 -1.780 ----- -0.341 RESID 124 (K): 1.172 -0.143 -0.654 0.684 0.592 -0.292 DATA CS_STAT_INFO N RMS: 3.206 ppm Count: 95 Average Difference: -0.216 +/- 3.215 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 122 Average Difference: -0.006 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 5.461 ppm Count: 98 Average Difference: 0.641 +/- 5.451 ppm DATA CS_STAT_INFO CA RMS: 1.479 ppm Count: 116 Average Difference: 0.135 +/- 1.479 ppm DATA CS_STAT_INFO CB RMS: 2.078 ppm Count: 105 Average Difference: -0.213 +/- 2.077 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 99 Average Difference: 0.059 +/- 0.514 ppm