REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ust_1_A DATA FIRST_RESID 39 DATA SEQUENCE KEEASSKSYR ELIIEGLTAL KERKGSSRPA LKKFIKENYP IVGSASNFDL DATA SEQUENCE YFNNAIKKGV EAGDFEQPKG PAGAVKLAKK KSPEVKKEKE VS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 39 K HA 0.000 4.329 4.320 0.014 0.000 0.191 39 K C 0.000 176.608 176.600 0.014 0.000 0.988 39 K CA 0.000 56.299 56.287 0.020 0.000 0.838 39 K CB 0.000 32.515 32.500 0.025 0.000 1.064 40 E N -0.102 120.108 120.200 0.017 0.000 3.151 40 E HA -0.031 4.324 4.350 0.008 0.000 0.246 40 E C -1.111 175.498 176.600 0.015 0.000 1.150 40 E CA 0.337 56.745 56.400 0.013 0.000 1.806 40 E CB 0.689 30.398 29.700 0.014 0.000 2.295 40 E HN 0.016 8.389 8.360 0.023 0.000 1.000 41 E N 1.322 121.536 120.200 0.023 0.000 2.398 41 E HA -0.000 4.364 4.350 0.024 0.000 0.263 41 E C -0.884 175.732 176.600 0.027 0.000 1.046 41 E CA -0.420 55.997 56.400 0.028 0.000 0.908 41 E CB 1.205 30.929 29.700 0.039 0.000 0.963 41 E HN 0.112 8.488 8.360 0.027 0.000 0.431 42 A N 5.000 127.834 122.820 0.024 0.000 2.728 42 A HA 0.020 4.345 4.320 0.008 0.000 0.258 42 A C -1.423 176.179 177.584 0.030 0.000 1.454 42 A CA 0.159 52.206 52.037 0.017 0.000 1.146 42 A CB -1.364 17.641 19.000 0.008 0.000 0.985 42 A HN 0.505 8.671 8.150 0.026 0.000 0.603 43 S N -0.739 114.990 115.700 0.049 0.000 3.554 43 S HA -0.027 4.483 4.470 0.067 0.000 0.300 43 S C -1.041 173.615 174.600 0.093 0.000 1.181 43 S CA -0.284 57.964 58.200 0.080 0.000 1.296 43 S CB -0.092 63.175 63.200 0.112 0.000 1.613 43 S HN -0.543 7.673 8.310 0.046 0.121 0.487 44 S N -0.268 115.510 115.700 0.130 0.000 3.641 44 S HA -0.233 4.326 4.470 0.147 0.000 0.346 44 S C -1.238 173.437 174.600 0.124 0.000 1.074 44 S CA 1.118 59.393 58.200 0.125 0.000 1.026 44 S CB -0.231 63.023 63.200 0.089 0.000 0.908 44 S HN 0.174 8.579 8.310 0.159 0.000 0.479 45 K N -0.159 120.323 120.400 0.137 0.000 2.211 45 K HA 0.137 4.521 4.320 0.106 0.000 0.275 45 K C -0.392 176.310 176.600 0.171 0.000 1.024 45 K CA -2.059 54.292 56.287 0.108 0.000 0.887 45 K CB 0.442 32.963 32.500 0.035 0.000 1.084 45 K HN -0.286 8.046 8.250 0.164 0.016 0.463 46 S N 2.530 118.325 115.700 0.159 0.000 2.488 46 S HA -0.026 4.635 4.470 0.318 0.000 0.278 46 S C 1.093 175.842 174.600 0.248 0.000 1.259 46 S CA -0.469 57.868 58.200 0.229 0.000 1.061 46 S CB 0.749 64.039 63.200 0.149 0.000 0.910 46 S HN 0.373 8.754 8.310 0.118 0.000 0.491 47 Y N 7.793 128.166 120.300 0.122 0.000 2.333 47 Y HA -0.289 4.362 4.550 0.168 0.000 0.290 47 Y C 1.730 177.719 175.900 0.150 0.000 1.144 47 Y CA 2.395 60.585 58.100 0.150 0.000 1.228 47 Y CB -0.590 37.962 38.460 0.152 0.000 0.985 47 Y HN 0.762 9.517 8.280 0.793 0.000 0.542 48 R N -0.676 120.026 120.500 0.337 0.000 2.103 48 R HA -0.509 4.205 4.340 0.624 0.000 0.242 48 R C 1.694 178.145 176.300 0.252 0.000 1.142 48 R CA 3.977 60.281 56.100 0.340 0.000 0.960 48 R CB -0.374 30.025 30.300 0.164 0.000 0.858 48 R HN -0.411 8.014 8.270 0.314 0.034 0.439 49 E N -1.348 118.934 120.200 0.137 0.000 2.046 49 E HA -0.223 4.183 4.350 0.093 0.000 0.190 49 E C 2.250 178.846 176.600 -0.006 0.000 0.982 49 E CA 2.313 58.754 56.400 0.068 0.000 0.800 49 E CB -0.425 29.298 29.700 0.038 0.000 0.756 49 E HN -0.595 7.738 8.360 0.134 0.107 0.449 50 L N -0.051 121.107 121.223 -0.108 0.000 2.017 50 L HA -0.282 3.718 4.340 -0.567 0.000 0.208 50 L C 2.475 179.348 176.870 0.005 0.000 1.073 50 L CA 3.074 57.763 54.840 -0.252 0.000 0.745 50 L CB -0.731 41.156 42.059 -0.287 0.000 0.894 50 L HN -0.539 7.653 8.230 -0.063 0.000 0.432 51 I N -1.538 119.077 120.570 0.076 0.000 2.142 51 I HA -0.604 3.618 4.170 0.087 0.000 0.240 51 I C 1.887 177.987 176.117 -0.028 0.000 1.078 51 I CA 4.607 65.907 61.300 -0.000 0.000 1.343 51 I CB -0.269 37.526 38.000 -0.342 0.000 1.046 51 I HN 0.478 8.642 8.210 0.111 0.113 0.405 52 I N -0.139 120.508 120.570 0.127 0.000 2.226 52 I HA -0.611 3.655 4.170 0.161 0.000 0.245 52 I C 1.905 178.043 176.117 0.035 0.000 1.100 52 I CA 4.475 65.864 61.300 0.149 0.000 1.374 52 I CB -0.407 37.722 38.000 0.214 0.000 1.057 52 I HN -0.674 7.669 8.210 0.222 0.000 0.413 53 E N -0.104 120.125 120.200 0.049 0.000 2.097 53 E HA -0.354 4.056 4.350 0.099 0.000 0.196 53 E C 2.493 179.035 176.600 -0.098 0.000 1.000 53 E CA 3.120 59.571 56.400 0.086 0.000 0.804 53 E CB -0.555 29.280 29.700 0.226 0.000 0.740 53 E HN -0.032 8.368 8.360 0.066 0.000 0.454 54 G N -1.571 106.968 108.800 -0.435 0.000 2.439 54 G HA2 -0.168 2.735 3.960 -1.762 0.000 0.212 54 G HA3 -0.168 2.625 3.960 -1.946 0.000 0.212 54 G C 0.982 175.530 174.900 -0.587 0.000 1.199 54 G CA 1.113 45.432 45.100 -1.301 0.000 0.807 54 G HN -0.623 7.455 8.290 -0.208 0.087 0.537 55 L N 1.006 122.039 121.223 -0.317 0.000 2.129 55 L HA -0.242 3.993 4.340 -0.175 0.000 0.212 55 L C 2.251 179.059 176.870 -0.103 0.000 1.087 55 L CA 2.676 57.417 54.840 -0.166 0.000 0.757 55 L CB -0.375 41.626 42.059 -0.096 0.000 0.896 55 L HN 0.795 8.746 8.230 -0.274 0.115 0.434 56 T N -2.146 112.357 114.554 -0.084 0.000 2.942 56 T HA -0.287 4.054 4.350 -0.015 0.000 0.265 56 T C 0.864 175.533 174.700 -0.052 0.000 1.062 56 T CA 3.037 65.115 62.100 -0.037 0.000 1.139 56 T CB 0.234 69.102 68.868 -0.001 0.000 0.883 56 T HN -0.051 8.097 8.240 -0.101 0.031 0.468 57 A N -0.292 122.465 122.820 -0.105 0.000 1.871 57 A HA 0.121 4.427 4.320 -0.022 0.000 0.211 57 A C 1.641 179.180 177.584 -0.074 0.000 1.207 57 A CA 2.068 54.062 52.037 -0.071 0.000 0.620 57 A CB -0.067 18.902 19.000 -0.053 0.000 0.860 57 A HN -0.280 7.610 8.150 -0.179 0.152 0.450 58 L N -4.162 116.971 121.223 -0.149 0.000 2.672 58 L HA 0.212 4.532 4.340 -0.034 0.000 0.236 58 L C 0.582 177.415 176.870 -0.061 0.000 1.186 58 L CA 0.732 55.519 54.840 -0.088 0.000 0.977 58 L CB -0.357 41.635 42.059 -0.112 0.000 1.203 58 L HN 0.481 8.432 8.230 -0.273 0.115 0.448 59 K N 0.332 120.699 120.400 -0.054 0.000 2.152 59 K HA -0.302 3.997 4.320 -0.035 0.000 0.206 59 K C 0.455 177.046 176.600 -0.015 0.000 1.048 59 K CA 1.957 58.225 56.287 -0.031 0.000 0.933 59 K CB -0.738 31.749 32.500 -0.021 0.000 0.721 59 K HN 0.220 8.319 8.250 -0.062 0.114 0.447 60 E N -2.312 117.882 120.200 -0.009 0.000 3.247 60 E HA -0.562 3.790 4.350 0.002 0.000 0.424 60 E C 1.202 177.803 176.600 0.001 0.000 1.544 60 E CA 2.385 58.784 56.400 -0.001 0.000 1.208 60 E CB -1.864 27.837 29.700 0.001 0.000 1.473 60 E HN -0.181 8.149 8.360 -0.012 0.023 0.472 61 R N 1.182 121.683 120.500 0.002 0.000 2.115 61 R HA -0.151 4.192 4.340 0.004 0.000 0.230 61 R C 1.013 177.315 176.300 0.003 0.000 1.111 61 R CA 2.104 58.206 56.100 0.003 0.000 0.976 61 R CB 0.416 30.718 30.300 0.004 0.000 0.870 61 R HN 0.244 8.515 8.270 0.002 0.000 0.445 62 K N -6.811 113.590 120.400 0.002 0.000 2.623 62 K HA 0.078 4.400 4.320 0.003 0.000 0.162 62 K C -2.015 174.585 176.600 0.001 0.000 2.231 62 K CA 0.287 56.576 56.287 0.003 0.000 1.364 62 K CB 1.348 33.851 32.500 0.005 0.000 2.500 62 K HN 0.060 8.215 8.250 -0.000 0.095 0.525 63 G N -0.777 108.022 108.800 -0.000 0.000 2.687 63 G HA2 0.411 4.495 3.960 0.001 0.000 0.291 63 G HA3 0.411 4.364 3.960 -0.011 0.000 0.291 63 G C -1.871 173.025 174.900 -0.007 0.000 1.420 63 G CA -0.397 44.700 45.100 -0.005 0.000 0.796 63 G HN -0.534 7.757 8.290 0.001 0.000 0.485 64 S N -1.026 114.667 115.700 -0.012 0.000 2.564 64 S HA 0.327 4.796 4.470 -0.001 0.000 0.274 64 S C -0.844 173.758 174.600 0.004 0.000 1.124 64 S CA -0.904 57.292 58.200 -0.007 0.000 0.869 64 S CB 3.998 67.189 63.200 -0.016 0.000 1.105 64 S HN 0.257 8.556 8.310 -0.017 0.000 0.472 65 S N 2.239 117.946 115.700 0.012 0.000 2.584 65 S HA -0.026 4.641 4.470 0.027 -0.181 0.270 65 S C 1.424 176.053 174.600 0.048 0.000 1.346 65 S CA 0.075 58.290 58.200 0.026 0.000 1.018 65 S CB 0.572 63.783 63.200 0.019 0.000 0.899 65 S HN 0.464 8.779 8.310 0.008 0.000 0.542 66 R N 4.041 124.597 120.500 0.094 0.000 2.094 66 R HA -0.290 4.274 4.340 0.374 0.000 0.239 66 R C -0.134 176.159 176.300 -0.012 0.000 1.137 66 R CA 5.546 61.769 56.100 0.204 0.000 0.943 66 R CB -2.824 27.652 30.300 0.292 0.000 0.850 66 R HN 0.014 8.332 8.270 0.079 0.000 0.433 67 P HA -0.271 4.082 4.420 -0.112 0.000 0.216 67 P C 0.996 178.257 177.300 -0.066 0.000 1.150 67 P CA 3.233 66.292 63.100 -0.068 0.000 0.843 67 P CB -0.767 30.918 31.700 -0.025 0.000 0.787 68 A N -2.330 120.475 122.820 -0.026 0.000 1.898 68 A HA -0.203 4.126 4.320 0.015 0.000 0.216 68 A C 2.350 179.943 177.584 0.014 0.000 1.181 68 A CA 2.926 54.965 52.037 0.003 0.000 0.620 68 A CB -0.789 18.218 19.000 0.011 0.000 0.819 68 A HN -0.618 7.509 8.150 -0.012 0.016 0.442 69 L N -2.000 119.207 121.223 -0.026 0.000 2.046 69 L HA -0.505 3.864 4.340 0.048 0.000 0.208 69 L C 2.298 179.077 176.870 -0.153 0.000 1.077 69 L CA 3.166 57.996 54.840 -0.015 0.000 0.747 69 L CB -0.287 41.858 42.059 0.143 0.000 0.896 69 L HN -0.516 7.623 8.230 -0.022 0.078 0.432 70 K N -1.605 118.506 120.400 -0.481 0.000 2.097 70 K HA -0.419 3.549 4.320 -0.587 0.000 0.206 70 K C 2.294 178.885 176.600 -0.015 0.000 1.049 70 K CA 3.774 59.793 56.287 -0.448 0.000 0.933 70 K CB -0.463 31.726 32.500 -0.518 0.000 0.717 70 K HN 0.486 8.343 8.250 -0.472 0.109 0.442 71 K N -0.155 120.239 120.400 -0.009 0.000 2.025 71 K HA -0.284 4.049 4.320 0.022 0.000 0.207 71 K C 1.575 178.212 176.600 0.062 0.000 1.049 71 K CA 3.212 59.518 56.287 0.032 0.000 0.933 71 K CB -0.137 32.381 32.500 0.030 0.000 0.714 71 K HN -0.517 7.602 8.250 -0.047 0.103 0.438 72 F N 0.658 120.593 119.950 -0.024 0.000 2.091 72 F HA -0.430 4.105 4.527 0.013 0.000 0.299 72 F C 1.892 177.710 175.800 0.030 0.000 1.103 72 F CA 3.704 61.709 58.000 0.008 0.000 1.228 72 F CB 0.190 39.200 39.000 0.016 0.000 0.984 72 F HN -0.160 8.275 8.300 0.225 0.000 0.477 73 I N -1.772 118.909 120.570 0.184 0.000 2.252 73 I HA -0.652 3.580 4.170 0.103 0.000 0.245 73 I C 1.947 177.993 176.117 -0.119 0.000 1.102 73 I CA 4.013 65.347 61.300 0.058 0.000 1.385 73 I CB -0.443 37.620 38.000 0.106 0.000 1.064 73 I HN 0.244 8.607 8.210 0.259 0.002 0.414 74 K N 0.188 120.512 120.400 -0.127 0.000 2.057 74 K HA -0.342 3.807 4.320 -0.286 0.000 0.207 74 K C 2.691 179.203 176.600 -0.147 0.000 1.049 74 K CA 3.542 59.725 56.287 -0.172 0.000 0.931 74 K CB -0.203 32.248 32.500 -0.081 0.000 0.714 74 K HN -0.366 7.792 8.250 -0.024 0.077 0.440 75 E N -2.711 117.402 120.200 -0.146 0.000 2.107 75 E HA -0.186 4.084 4.350 -0.132 0.000 0.191 75 E C 1.940 178.411 176.600 -0.215 0.000 0.982 75 E CA 2.135 58.435 56.400 -0.166 0.000 0.809 75 E CB -0.275 29.325 29.700 -0.168 0.000 0.756 75 E HN 0.049 8.332 8.360 -0.130 0.000 0.459 76 N N -2.506 116.031 118.700 -0.272 0.000 2.368 76 N HA -0.030 4.521 4.740 -0.316 0.000 0.178 76 N C 0.320 175.662 175.510 -0.280 0.000 1.021 76 N CA 1.816 54.687 53.050 -0.299 0.000 0.875 76 N CB 2.067 40.307 38.487 -0.412 0.000 1.020 76 N HN -0.302 7.899 8.380 -0.300 0.000 0.433 77 Y N -0.702 119.455 120.300 -0.238 0.000 2.836 77 Y HA 0.456 4.912 4.550 -0.157 0.000 0.359 77 Y C -2.323 173.432 175.900 -0.242 0.000 1.060 77 Y CA -2.751 55.231 58.100 -0.197 0.000 1.161 77 Y CB -0.384 37.975 38.460 -0.169 0.000 1.225 77 Y HN 0.166 8.371 8.280 0.077 0.121 0.621 78 P HA -0.201 4.111 4.420 -0.180 0.000 0.221 78 P C 0.936 178.151 177.300 -0.141 0.000 1.145 78 P CA 2.013 65.025 63.100 -0.148 0.000 0.795 78 P CB 0.122 31.748 31.700 -0.123 0.000 0.775 79 I N -3.597 116.915 120.570 -0.097 0.000 2.091 79 I HA -0.411 3.724 4.170 -0.058 0.000 0.239 79 I C 1.322 177.376 176.117 -0.106 0.000 1.061 79 I CA 3.439 64.698 61.300 -0.068 0.000 1.317 79 I CB -0.547 37.444 38.000 -0.015 0.000 1.031 79 I HN -0.259 7.859 8.210 -0.078 0.045 0.401 80 V N -2.658 117.149 119.914 -0.178 0.000 2.825 80 V HA -0.181 3.852 4.120 -0.144 0.000 0.246 80 V C 2.363 178.042 176.094 -0.691 0.000 1.068 80 V CA 1.145 63.261 62.300 -0.305 0.000 1.088 80 V CB 0.255 31.861 31.823 -0.361 0.000 0.733 80 V HN -0.724 7.379 8.190 -0.145 0.000 0.468 81 G N 0.279 108.650 108.800 -0.715 0.000 2.440 81 G HA2 -0.293 3.383 3.960 -0.540 0.000 0.218 81 G HA3 -0.293 2.623 3.960 -1.740 0.000 0.218 81 G C 0.452 175.048 174.900 -0.507 0.000 1.154 81 G CA 2.228 46.797 45.100 -0.886 0.000 0.767 81 G HN 0.162 8.037 8.290 -0.451 0.145 0.552 82 S N 0.404 115.937 115.700 -0.279 0.000 2.552 82 S HA 0.122 4.533 4.470 -0.099 0.000 0.246 82 S C -1.023 173.524 174.600 -0.088 0.000 1.019 82 S CA -1.290 56.829 58.200 -0.135 0.000 1.045 82 S CB 0.107 63.249 63.200 -0.097 0.000 0.784 82 S HN -0.273 7.749 8.310 -0.264 0.129 0.453 83 A N 1.310 124.073 122.820 -0.096 0.000 2.316 83 A HA 0.257 4.566 4.320 -0.019 0.000 0.284 83 A C -0.477 177.110 177.584 0.006 0.000 1.115 83 A CA -0.501 51.526 52.037 -0.016 0.000 0.812 83 A CB 1.332 20.354 19.000 0.036 0.000 1.064 83 A HN -0.424 7.424 8.150 -0.202 0.181 0.489 84 S N 2.012 117.693 115.700 -0.031 0.000 2.516 84 S HA -0.177 4.273 4.470 -0.033 0.000 0.282 84 S C 0.339 174.819 174.600 -0.199 0.000 1.286 84 S CA 1.022 59.183 58.200 -0.064 0.000 1.066 84 S CB -0.153 63.023 63.200 -0.041 0.000 0.884 84 S HN 0.318 8.617 8.310 -0.018 0.000 0.491 85 N N 1.635 120.242 118.700 -0.155 0.000 2.776 85 N HA -0.354 4.323 4.740 -0.105 0.000 0.250 85 N C 0.521 175.825 175.510 -0.344 0.000 1.112 85 N CA 1.163 54.063 53.050 -0.250 0.000 0.733 85 N CB -0.581 37.706 38.487 -0.332 0.000 1.097 85 N HN 0.440 8.782 8.380 -0.063 0.000 0.558 86 F N 0.773 120.592 119.950 -0.219 0.000 2.134 86 F HA -0.335 4.240 4.527 0.079 0.000 0.299 86 F C 0.854 176.748 175.800 0.156 0.000 1.097 86 F CA 3.806 61.812 58.000 0.011 0.000 1.264 86 F CB 0.009 39.025 39.000 0.026 0.000 1.001 86 F HN -0.499 7.835 8.300 0.099 0.025 0.479 87 D N -0.794 119.513 120.400 -0.155 0.000 2.133 87 D HA -0.361 4.018 4.640 -0.436 0.000 0.195 87 D C 2.281 178.533 176.300 -0.080 0.000 0.997 87 D CA 3.794 57.667 54.000 -0.211 0.000 0.840 87 D CB -0.210 40.555 40.800 -0.059 0.000 0.947 87 D HN 0.309 8.712 8.370 0.055 0.000 0.452 88 L N -1.186 120.040 121.223 0.006 0.000 2.044 88 L HA -0.247 4.134 4.340 0.067 0.000 0.205 88 L C 1.791 178.782 176.870 0.200 0.000 1.075 88 L CA 3.105 58.006 54.840 0.101 0.000 0.747 88 L CB -0.595 41.544 42.059 0.134 0.000 0.903 88 L HN -0.901 7.221 8.230 -0.019 0.096 0.435 89 Y N -1.841 118.450 120.300 -0.015 0.000 2.207 89 Y HA -0.405 4.069 4.550 -0.126 0.000 0.287 89 Y C 2.532 178.339 175.900 -0.154 0.000 1.156 89 Y CA 1.771 59.816 58.100 -0.090 0.000 1.182 89 Y CB -0.967 37.483 38.460 -0.016 0.000 0.979 89 Y HN 0.085 8.541 8.280 0.293 0.000 0.521 90 F N -0.479 119.450 119.950 -0.035 0.000 2.126 90 F HA -0.532 4.096 4.527 0.168 0.000 0.299 90 F C 1.159 176.913 175.800 -0.077 0.000 1.096 90 F CA 4.128 62.089 58.000 -0.066 0.000 1.255 90 F CB 0.074 38.855 39.000 -0.365 0.000 0.997 90 F HN 0.644 9.022 8.300 0.150 0.012 0.479 91 N N -1.244 117.470 118.700 0.024 0.000 2.084 91 N HA -0.395 4.312 4.740 -0.055 0.000 0.190 91 N C 2.257 177.693 175.510 -0.123 0.000 1.030 91 N CA 3.468 56.493 53.050 -0.043 0.000 0.849 91 N CB -0.662 37.838 38.487 0.021 0.000 1.012 91 N HN -0.527 7.823 8.380 0.111 0.096 0.423 92 N N 0.792 119.423 118.700 -0.115 0.000 2.166 92 N HA -0.233 4.442 4.740 -0.108 0.000 0.186 92 N C 1.869 177.268 175.510 -0.185 0.000 1.019 92 N CA 3.156 56.120 53.050 -0.143 0.000 0.856 92 N CB -0.280 38.106 38.487 -0.168 0.000 0.993 92 N HN -0.630 7.707 8.380 -0.073 0.000 0.426 93 A N 1.361 124.022 122.820 -0.266 0.000 1.902 93 A HA -0.241 3.964 4.320 -0.192 0.000 0.217 93 A C 2.170 179.654 177.584 -0.167 0.000 1.181 93 A CA 3.203 55.092 52.037 -0.246 0.000 0.623 93 A CB -0.689 18.133 19.000 -0.296 0.000 0.818 93 A HN 0.217 8.088 8.150 -0.282 0.110 0.443 94 I N -1.786 118.578 120.570 -0.343 0.000 2.179 94 I HA -0.551 3.452 4.170 -0.279 0.000 0.242 94 I C 2.137 178.235 176.117 -0.030 0.000 1.088 94 I CA 2.604 63.751 61.300 -0.254 0.000 1.357 94 I CB -1.290 36.508 38.000 -0.337 0.000 1.051 94 I HN 0.158 8.010 8.210 -0.465 0.079 0.409 95 K N -0.792 119.567 120.400 -0.068 0.000 2.063 95 K HA -0.398 3.912 4.320 -0.017 0.000 0.208 95 K C 2.589 179.179 176.600 -0.017 0.000 1.048 95 K CA 3.736 60.003 56.287 -0.034 0.000 0.928 95 K CB -0.463 32.006 32.500 -0.051 0.000 0.713 95 K HN -0.179 8.000 8.250 -0.117 0.000 0.442 96 K N -0.513 119.870 120.400 -0.029 0.000 2.097 96 K HA -0.193 4.306 4.320 -0.044 -0.206 0.205 96 K C 2.433 179.026 176.600 -0.012 0.000 1.050 96 K CA 2.641 58.909 56.287 -0.031 0.000 0.938 96 K CB -0.214 32.252 32.500 -0.055 0.000 0.718 96 K HN 0.069 8.106 8.250 -0.056 0.179 0.442 97 G N -1.966 106.890 108.800 0.092 0.000 2.402 97 G HA2 -0.193 3.944 3.960 0.295 0.000 0.216 97 G HA3 -0.193 3.605 3.960 -0.269 0.000 0.216 97 G C 1.206 176.062 174.900 -0.074 0.000 1.162 97 G CA 2.155 47.240 45.100 -0.026 0.000 0.777 97 G HN 0.245 8.447 8.290 0.163 0.185 0.539 98 V N 0.303 120.272 119.914 0.093 0.000 2.453 98 V HA 0.024 4.404 4.120 0.041 -0.236 0.247 98 V C 1.723 177.806 176.094 -0.018 0.000 1.048 98 V CA 1.820 64.147 62.300 0.044 0.000 1.049 98 V CB -0.310 31.550 31.823 0.063 0.000 0.672 98 V HN -0.001 8.284 8.190 0.158 0.000 0.457 99 E N -0.416 119.769 120.200 -0.025 0.000 2.106 99 E HA -0.308 4.024 4.350 -0.030 0.000 0.192 99 E C 1.674 178.239 176.600 -0.058 0.000 0.984 99 E CA 2.188 58.565 56.400 -0.037 0.000 0.806 99 E CB -0.597 29.082 29.700 -0.035 0.000 0.750 99 E HN -0.524 7.827 8.360 -0.014 0.000 0.458 100 A N -2.106 120.662 122.820 -0.085 0.000 2.168 100 A HA -0.046 4.223 4.320 -0.085 0.000 0.215 100 A C 0.450 177.959 177.584 -0.124 0.000 1.152 100 A CA -0.015 51.956 52.037 -0.110 0.000 0.716 100 A CB -0.283 18.630 19.000 -0.146 0.000 0.794 100 A HN -0.482 7.520 8.150 -0.086 0.096 0.465 101 G N -1.721 107.006 108.800 -0.122 0.000 2.212 101 G HA2 -0.279 3.629 3.960 -0.087 0.000 0.255 101 G HA3 -0.279 3.633 3.960 -0.080 0.000 0.255 101 G C -0.560 174.238 174.900 -0.170 0.000 1.062 101 G CA 0.286 45.320 45.100 -0.110 0.000 0.815 101 G HN -0.631 7.402 8.290 -0.108 0.193 0.497 102 D N -1.526 118.688 120.400 -0.310 0.000 2.470 102 D HA 0.302 4.762 4.640 -0.301 0.000 0.238 102 D C -1.111 174.883 176.300 -0.510 0.000 1.054 102 D CA 0.329 54.034 54.000 -0.492 0.000 0.896 102 D CB 2.267 42.597 40.800 -0.782 0.000 1.118 102 D HN 0.265 8.440 8.370 -0.325 0.000 0.497 103 F N -2.759 117.170 119.950 -0.035 0.000 2.579 103 F HA 0.498 5.171 4.527 -0.029 -0.163 0.324 103 F C -1.550 174.230 175.800 -0.033 0.000 1.058 103 F CA -2.474 55.505 58.000 -0.036 0.000 0.944 103 F CB 3.976 42.945 39.000 -0.051 0.000 1.245 103 F HN -0.607 7.377 8.300 -0.358 0.100 0.477 104 E N -1.996 118.307 120.200 0.172 0.000 2.331 104 E HA 0.414 4.807 4.350 0.072 0.000 0.275 104 E C -2.077 174.561 176.600 0.064 0.000 0.895 104 E CA -1.468 54.982 56.400 0.083 0.000 0.753 104 E CB 3.556 33.285 29.700 0.047 0.000 1.216 104 E HN 0.862 9.340 8.360 0.198 0.000 0.434 105 Q N 3.138 122.962 119.800 0.040 0.000 2.425 105 Q HA 0.711 5.210 4.340 0.026 -0.144 0.254 105 Q C -0.877 175.133 176.000 0.018 0.000 1.032 105 Q CA -3.575 52.244 55.803 0.026 0.000 0.798 105 Q CB 1.164 29.913 28.738 0.018 0.000 1.210 105 Q HN 0.676 8.967 8.270 0.036 0.000 0.491 106 P HA -0.125 4.302 4.420 0.012 0.000 0.217 106 P C -0.153 177.153 177.300 0.009 0.000 1.150 106 P CA 1.578 64.686 63.100 0.012 0.000 0.832 106 P CB 0.451 32.158 31.700 0.011 0.000 0.787 107 K N -2.688 117.718 120.400 0.010 0.000 2.577 107 K HA 0.200 4.524 4.320 0.007 0.000 0.210 107 K C 0.019 176.624 176.600 0.008 0.000 1.048 107 K CA -0.744 55.547 56.287 0.008 0.000 1.188 107 K CB -0.007 32.498 32.500 0.008 0.000 0.910 107 K HN -0.634 7.603 8.250 0.011 0.020 0.483 108 G N -0.018 108.786 108.800 0.008 0.000 2.860 108 G HA2 -0.364 3.612 3.960 0.005 0.000 0.553 108 G HA3 -0.364 3.600 3.960 0.006 0.000 0.553 108 G C -3.063 171.841 174.900 0.007 0.000 1.439 108 G CA -0.851 44.253 45.100 0.006 0.000 0.879 108 G HN -0.701 7.493 8.290 0.009 0.102 0.545 109 P HA -0.232 4.310 4.420 0.003 -0.121 0.268 109 P C -1.180 176.122 177.300 0.005 0.000 1.205 109 P CA 0.378 63.480 63.100 0.003 0.000 0.771 109 P CB -0.035 31.665 31.700 -0.000 0.000 0.858 110 A N 0.184 123.008 122.820 0.006 0.000 2.914 110 A HA -0.368 3.962 4.320 0.017 0.000 0.280 110 A C -1.361 176.231 177.584 0.014 0.000 1.447 110 A CA 0.962 53.006 52.037 0.012 0.000 0.759 110 A CB -1.115 17.891 19.000 0.010 0.000 1.034 110 A HN 0.256 8.525 8.150 0.003 -0.117 0.529 111 G N -3.044 105.764 108.800 0.015 0.000 3.253 111 G HA2 0.089 4.056 3.960 0.012 0.000 0.175 111 G HA3 0.089 4.058 3.960 0.015 0.000 0.175 111 G C -2.755 172.156 174.900 0.018 0.000 1.098 111 G CA -0.628 44.481 45.100 0.015 0.000 0.790 111 G HN -0.029 8.590 8.290 0.013 -0.321 0.648 112 A N -0.773 122.055 122.820 0.014 0.000 2.328 112 A HA 0.425 4.853 4.320 0.016 -0.098 0.284 112 A C -1.103 176.487 177.584 0.010 0.000 1.160 112 A CA 0.014 52.058 52.037 0.012 0.000 0.818 112 A CB 0.698 19.703 19.000 0.009 0.000 1.087 112 A HN -0.020 8.137 8.150 0.012 0.000 0.504 113 V N 3.182 123.099 119.914 0.004 0.000 2.716 113 V HA 0.343 4.587 4.120 0.010 -0.118 0.304 113 V C -1.152 174.944 176.094 0.003 0.000 1.053 113 V CA -0.476 61.822 62.300 -0.005 0.000 0.984 113 V CB 2.179 33.964 31.823 -0.062 0.000 1.021 113 V HN 0.655 8.739 8.190 0.006 0.109 0.467 114 K N 2.562 122.982 120.400 0.033 0.000 2.513 114 K HA 0.380 4.713 4.320 0.022 0.000 0.251 114 K C -2.008 174.647 176.600 0.090 0.000 0.939 114 K CA -2.482 53.830 56.287 0.041 0.000 0.793 114 K CB 3.489 36.007 32.500 0.031 0.000 1.241 114 K HN 0.876 9.063 8.250 0.055 0.096 0.431 115 L N 6.164 127.441 121.223 0.091 0.000 2.615 115 L HA -0.134 4.356 4.340 0.250 0.000 0.271 115 L C -0.421 176.498 176.870 0.083 0.000 1.183 115 L CA 0.775 55.695 54.840 0.133 0.000 0.933 115 L CB -1.103 41.009 42.059 0.088 0.000 1.199 115 L HN 0.768 9.031 8.230 0.056 0.000 0.487 116 A N 5.734 128.600 122.820 0.077 0.000 2.362 116 A HA 0.032 4.530 4.320 0.026 -0.163 0.276 116 A C -1.066 176.515 177.584 -0.006 0.000 1.153 116 A CA 0.079 52.129 52.037 0.021 0.000 0.813 116 A CB 1.420 20.418 19.000 -0.003 0.000 1.081 116 A HN 0.220 8.440 8.150 0.117 0.000 0.507 117 K N 2.098 122.496 120.400 -0.004 0.000 2.567 117 K HA 0.275 4.584 4.320 -0.019 0.000 0.199 117 K C -0.450 176.143 176.600 -0.012 0.000 1.412 117 K CA 0.008 56.289 56.287 -0.010 0.000 1.020 117 K CB 1.826 34.325 32.500 -0.001 0.000 1.487 117 K HN 0.350 8.602 8.250 0.002 0.000 0.531 118 K N -0.498 119.898 120.400 -0.007 0.000 2.468 118 K HA 0.257 4.570 4.320 -0.011 0.000 0.252 118 K C -0.129 176.468 176.600 -0.006 0.000 0.932 118 K CA -1.182 55.101 56.287 -0.008 0.000 0.794 118 K CB 2.012 34.509 32.500 -0.005 0.000 1.241 118 K HN -0.083 8.165 8.250 -0.002 0.000 0.428 119 K N 3.849 124.244 120.400 -0.008 0.000 3.000 119 K HA 0.010 4.327 4.320 -0.004 0.000 0.265 119 K C -0.218 176.380 176.600 -0.004 0.000 1.260 119 K CA -0.520 55.763 56.287 -0.006 0.000 1.209 119 K CB -2.191 30.303 32.500 -0.009 0.000 1.484 119 K HN 0.291 8.535 8.250 -0.011 0.000 0.283 120 S N 1.943 117.642 115.700 -0.002 0.000 2.593 120 S HA 0.146 4.615 4.470 -0.002 0.000 0.269 120 S C -0.848 173.752 174.600 0.000 0.000 1.334 120 S CA -1.117 57.082 58.200 -0.001 0.000 1.015 120 S CB 0.085 63.285 63.200 0.001 0.000 0.912 120 S HN -0.223 7.999 8.310 -0.001 0.087 0.541 121 P HA 0.036 4.456 4.420 0.000 0.000 0.282 121 P C -1.037 176.264 177.300 0.002 0.000 1.286 121 P CA 0.026 63.126 63.100 0.000 0.000 0.777 121 P CB 0.296 31.996 31.700 0.000 0.000 1.184 122 E N -4.855 115.346 120.200 0.002 0.000 2.513 122 E HA -0.186 4.165 4.350 0.002 0.000 0.257 122 E C -1.274 175.328 176.600 0.003 0.000 1.098 122 E CA 0.693 57.095 56.400 0.002 0.000 0.752 122 E CB -0.521 29.181 29.700 0.003 0.000 1.324 122 E HN 0.037 8.398 8.360 0.001 0.000 0.403 123 V N -2.139 117.776 119.914 0.003 0.000 2.562 123 V HA 0.152 4.276 4.120 0.005 0.000 0.274 123 V C -0.911 175.185 176.094 0.003 0.000 1.075 123 V CA -0.698 61.604 62.300 0.004 0.000 1.204 123 V CB 0.138 31.965 31.823 0.005 0.000 1.478 123 V HN -0.429 7.746 8.190 0.002 0.016 0.622 124 K N 0.531 120.932 120.400 0.003 0.000 2.981 124 K HA 0.192 4.513 4.320 0.001 0.000 0.213 124 K C -0.154 176.447 176.600 0.002 0.000 1.154 124 K CA -0.187 56.101 56.287 0.002 0.000 1.111 124 K CB -0.284 32.217 32.500 0.001 0.000 0.975 124 K HN -0.335 7.917 8.250 0.003 0.000 0.462 125 K N -1.077 119.325 120.400 0.003 0.000 2.619 125 K HA 0.202 4.524 4.320 0.003 0.000 0.201 125 K C -0.593 176.009 176.600 0.004 0.000 1.090 125 K CA -0.349 55.940 56.287 0.003 0.000 1.063 125 K CB 0.079 32.582 32.500 0.004 0.000 0.810 125 K HN 0.001 8.175 8.250 0.004 0.078 0.506 126 E N -2.165 118.037 120.200 0.003 0.000 2.481 126 E HA -0.171 4.262 4.350 0.005 -0.081 0.198 126 E C 0.638 177.239 176.600 0.002 0.000 1.027 126 E CA 0.253 56.655 56.400 0.004 0.000 0.900 126 E CB 0.526 30.229 29.700 0.005 0.000 0.993 126 E HN -0.064 8.234 8.360 0.003 0.063 0.482 127 K N -0.648 119.752 120.400 0.001 0.000 10.883 127 K HA -0.329 3.991 4.320 -0.000 0.000 0.526 127 K C -1.405 175.195 176.600 -0.001 0.000 0.382 127 K CA 2.547 58.834 56.287 -0.000 0.000 1.943 127 K CB -1.175 31.325 32.500 0.000 0.000 0.766 127 K HN 0.039 8.233 8.250 0.001 0.057 1.214 128 E N -1.186 119.013 120.200 -0.002 0.000 4.071 128 E HA 0.128 4.476 4.350 -0.003 0.000 0.230 128 E C -1.412 175.185 176.600 -0.004 0.000 1.138 128 E CA -0.313 56.086 56.400 -0.003 0.000 1.388 128 E CB 1.614 31.311 29.700 -0.004 0.000 1.220 128 E HN -0.097 8.223 8.360 -0.001 0.040 0.404 129 V N 2.399 122.312 119.914 -0.003 0.000 2.248 129 V HA 0.061 4.178 4.120 -0.004 0.000 0.309 129 V C -0.395 175.696 176.094 -0.006 0.000 1.722 129 V CA -0.977 61.321 62.300 -0.003 0.000 1.693 129 V CB -3.070 28.754 31.823 0.002 0.000 1.470 129 V HN 0.120 8.309 8.190 -0.002 0.000 0.518 130 S N 0.000 115.695 115.700 -0.008 0.000 2.498 130 S HA 0.000 4.462 4.470 -0.013 0.000 0.327 130 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 130 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 130 S HN 0.000 8.222 8.310 -0.008 0.083 0.517