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 1go1_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSXVDFAFEL RKAQDTGKIV MGARKSIQYA KMGGAKLIIV ARNARPDIKE DATA SEQUENCE DIEYYARLSG IPVYEFEGTS VELGTLLGRP HTVSALAVVD PGESRILALG DATA SEQUENCE GKE 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.977 3.960 0.028 0.000 0.244 -2 G C 0.000 174.922 174.900 0.036 0.000 0.946 -2 G CA 0.000 45.120 45.100 0.033 0.000 0.502 2 D N 4.958 125.454 120.400 0.160 0.000 2.097 2 D HA -0.168 4.570 4.640 0.163 0.000 0.195 2 D C 1.097 177.595 176.300 0.329 0.000 0.989 2 D CA 1.942 56.056 54.000 0.191 0.000 0.827 2 D CB 0.676 41.562 40.800 0.144 0.000 0.966 2 D HN 0.193 8.638 8.370 0.125 0.000 0.456 3 F N -2.611 117.415 119.950 0.127 0.000 2.563 3 F HA -0.626 3.954 4.527 0.089 0.000 0.667 3 F C -0.393 175.476 175.800 0.115 0.000 0.490 3 F CA 2.291 60.371 58.000 0.133 0.000 0.776 3 F CB -1.143 37.996 39.000 0.232 0.000 1.646 3 F HN -0.596 8.010 8.300 0.256 -0.152 0.262 4 A N -0.982 121.988 122.820 0.250 0.000 1.865 4 A HA -0.407 3.969 4.320 0.092 0.000 0.217 4 A C 1.100 178.718 177.584 0.056 0.000 1.191 4 A CA 2.964 55.084 52.037 0.137 0.000 0.623 4 A CB -0.573 18.546 19.000 0.198 0.000 0.826 4 A HN -0.246 8.027 8.150 0.366 0.097 0.444 5 F N -1.098 118.837 119.950 -0.025 0.000 2.171 5 F HA -0.422 4.082 4.527 -0.037 0.000 0.300 5 F C 1.194 176.940 175.800 -0.091 0.000 1.090 5 F CA 3.788 61.762 58.000 -0.043 0.000 1.293 5 F CB 0.194 39.184 39.000 -0.016 0.000 1.013 5 F HN -0.416 8.305 8.300 0.284 -0.250 0.486 6 E N -0.387 119.762 120.200 -0.085 0.000 2.106 6 E HA -0.332 3.892 4.350 -0.209 0.000 0.192 6 E C 2.437 178.844 176.600 -0.322 0.000 0.984 6 E CA 3.541 59.813 56.400 -0.213 0.000 0.806 6 E CB -0.741 28.853 29.700 -0.176 0.000 0.750 6 E HN 0.001 8.380 8.360 0.032 0.000 0.458 7 L N -1.374 119.609 121.223 -0.400 0.000 2.027 7 L HA -0.321 3.793 4.340 -0.377 0.000 0.206 7 L C 1.838 178.551 176.870 -0.261 0.000 1.074 7 L CA 3.488 58.100 54.840 -0.380 0.000 0.745 7 L CB -0.191 41.605 42.059 -0.438 0.000 0.898 7 L HN -0.001 7.979 8.230 -0.416 0.000 0.433 8 R N -2.642 117.717 120.500 -0.235 0.000 2.092 8 R HA -0.321 3.924 4.340 -0.159 0.000 0.231 8 R C 2.360 178.507 176.300 -0.256 0.000 1.119 8 R CA 3.066 59.044 56.100 -0.203 0.000 0.970 8 R CB -0.679 29.529 30.300 -0.152 0.000 0.864 8 R HN -0.184 7.952 8.270 -0.223 0.000 0.440 9 K N -0.847 119.325 120.400 -0.380 0.000 2.097 9 K HA -0.154 3.962 4.320 -0.340 0.000 0.205 9 K C 2.038 178.495 176.600 -0.238 0.000 1.050 9 K CA 2.959 59.020 56.287 -0.376 0.000 0.938 9 K CB -0.257 31.918 32.500 -0.541 0.000 0.718 9 K HN -0.144 7.841 8.250 -0.443 0.000 0.442 10 A N -0.188 122.499 122.820 -0.222 0.000 1.930 10 A HA -0.053 4.321 4.320 -0.144 -0.141 0.217 10 A C 2.223 179.724 177.584 -0.139 0.000 1.175 10 A CA 2.532 54.469 52.037 -0.166 0.000 0.627 10 A CB -0.502 18.394 19.000 -0.173 0.000 0.815 10 A HN -0.067 7.928 8.150 -0.257 0.000 0.443 11 Q N -2.803 116.910 119.800 -0.146 0.000 2.187 11 Q HA -0.268 4.009 4.340 -0.106 0.000 0.199 11 Q C 1.997 177.938 176.000 -0.098 0.000 0.957 11 Q CA 2.647 58.381 55.803 -0.115 0.000 0.857 11 Q CB 0.104 28.774 28.738 -0.113 0.000 0.929 11 Q HN -0.204 7.964 8.270 -0.171 0.000 0.453 12 D N -1.423 118.911 120.400 -0.110 0.000 2.120 12 D HA -0.074 4.522 4.640 -0.074 0.000 0.202 12 D C 1.674 177.926 176.300 -0.079 0.000 0.972 12 D CA 2.557 56.503 54.000 -0.091 0.000 0.837 12 D CB 0.516 41.255 40.800 -0.102 0.000 0.989 12 D HN -0.501 7.787 8.370 -0.136 0.000 0.469 13 T N 0.091 114.590 114.554 -0.092 0.000 2.814 13 T HA -0.016 4.297 4.350 -0.061 0.000 0.254 13 T C 0.866 175.529 174.700 -0.063 0.000 1.037 13 T CA 2.043 64.099 62.100 -0.074 0.000 1.143 13 T CB 0.364 69.183 68.868 -0.081 0.000 0.866 13 T HN -0.179 7.991 8.240 -0.116 0.000 0.431 14 G N 0.493 109.249 108.800 -0.072 0.000 3.137 14 G HA2 0.217 4.359 3.960 -0.064 0.000 0.163 14 G HA3 0.217 4.149 3.960 -0.046 0.000 0.163 14 G C -2.012 172.853 174.900 -0.058 0.000 1.602 14 G CA -0.658 44.406 45.100 -0.059 0.000 1.067 14 G HN -0.713 7.523 8.290 -0.090 0.000 0.568 15 K N -0.034 120.330 120.400 -0.060 0.000 2.501 15 K HA 0.322 4.604 4.320 -0.063 0.000 0.252 15 K C -1.918 174.630 176.600 -0.086 0.000 0.934 15 K CA -0.822 55.428 56.287 -0.061 0.000 0.797 15 K CB 3.144 35.622 32.500 -0.037 0.000 1.270 15 K HN -0.185 8.028 8.250 -0.060 0.000 0.431 16 I N 2.781 123.290 120.570 -0.101 0.000 2.466 16 I HA 0.213 4.303 4.170 -0.134 0.000 0.289 16 I C -0.611 175.417 176.117 -0.149 0.000 1.026 16 I CA -2.605 58.620 61.300 -0.126 0.000 1.078 16 I CB 1.602 39.529 38.000 -0.121 0.000 1.249 16 I HN 0.303 8.459 8.210 -0.091 0.000 0.429 17 V N 8.714 128.500 119.914 -0.213 0.000 2.277 17 V HA 0.217 4.219 4.120 -0.196 0.000 0.269 17 V C -1.139 174.839 176.094 -0.193 0.000 1.036 17 V CA -1.009 61.135 62.300 -0.260 0.000 0.821 17 V CB -0.157 31.339 31.823 -0.546 0.000 1.052 17 V HN 0.544 8.598 8.190 -0.227 0.000 0.462 18 M N 5.736 125.257 119.600 -0.131 0.000 2.185 18 M HA 0.237 4.661 4.480 -0.093 0.000 0.357 18 M C -0.390 175.860 176.300 -0.084 0.000 1.260 18 M CA -0.076 55.167 55.300 -0.096 0.000 1.124 18 M CB 0.319 32.872 32.600 -0.077 0.000 1.600 18 M HN 0.138 8.356 8.290 -0.121 0.000 0.467 19 G N 0.630 109.392 108.800 -0.064 0.000 2.301 19 G HA2 0.006 3.935 3.960 -0.052 0.000 0.290 19 G HA3 0.006 3.942 3.960 -0.040 0.000 0.290 19 G C -1.745 173.135 174.900 -0.032 0.000 1.669 19 G CA 0.090 45.162 45.100 -0.047 0.000 0.945 19 G HN 0.196 8.451 8.290 -0.059 0.000 0.710 20 A N 1.835 124.644 122.820 -0.019 0.000 1.872 20 A HA -0.180 4.135 4.320 -0.008 0.000 0.214 20 A C 1.574 179.149 177.584 -0.015 0.000 1.187 20 A CA 2.542 54.573 52.037 -0.011 0.000 0.614 20 A CB 0.012 19.009 19.000 -0.005 0.000 0.826 20 A HN 0.454 8.593 8.150 -0.018 0.000 0.442 21 R N -0.940 119.551 120.500 -0.015 0.000 2.090 21 R HA -0.230 4.094 4.340 -0.026 0.000 0.228 21 R C 2.013 178.315 176.300 0.004 0.000 1.110 21 R CA 3.057 59.149 56.100 -0.014 0.000 0.973 21 R CB -0.513 29.780 30.300 -0.012 0.000 0.869 21 R HN 0.109 8.370 8.270 -0.015 0.000 0.440 22 K N -1.762 118.644 120.400 0.011 0.000 2.148 22 K HA -0.215 4.166 4.320 0.101 0.000 0.204 22 K C 2.191 178.835 176.600 0.073 0.000 1.050 22 K CA 2.952 59.271 56.287 0.054 0.000 0.942 22 K CB -0.661 31.842 32.500 0.005 0.000 0.724 22 K HN 0.071 8.317 8.250 -0.007 0.000 0.446 23 S N -1.046 114.659 115.700 0.008 0.000 2.402 23 S HA -0.248 4.217 4.470 -0.008 0.000 0.229 23 S C 1.723 176.358 174.600 0.059 0.000 1.021 23 S CA 3.819 62.029 58.200 0.015 0.000 0.974 23 S CB -0.038 63.160 63.200 -0.005 0.000 0.800 23 S HN -0.650 7.653 8.310 -0.011 0.000 0.484 24 I N 1.117 121.698 120.570 0.017 0.000 2.286 24 I HA -0.422 3.723 4.170 -0.041 0.000 0.245 24 I C 1.342 177.460 176.117 0.001 0.000 1.104 24 I CA 3.383 64.656 61.300 -0.045 0.000 1.397 24 I CB -0.254 37.653 38.000 -0.154 0.000 1.072 24 I HN -0.930 7.261 8.210 0.004 0.021 0.417 25 Q N 0.326 120.158 119.800 0.052 0.000 2.084 25 Q HA -0.395 3.956 4.340 0.019 0.000 0.202 25 Q C 2.610 178.655 176.000 0.075 0.000 0.978 25 Q CA 3.557 59.397 55.803 0.061 0.000 0.844 25 Q CB -0.060 28.722 28.738 0.073 0.000 0.898 25 Q HN -0.627 7.678 8.270 0.059 0.000 0.426 26 Y N -1.846 118.456 120.300 0.003 0.000 2.314 26 Y HA -0.318 4.239 4.550 0.011 0.000 0.293 26 Y C 1.642 177.559 175.900 0.028 0.000 1.129 26 Y CA 3.108 61.215 58.100 0.012 0.000 1.201 26 Y CB -0.275 38.188 38.460 0.006 0.000 0.999 26 Y HN -0.448 8.066 8.280 0.390 0.000 0.541 27 A N -1.289 121.637 122.820 0.176 0.000 1.968 27 A HA -0.256 4.143 4.320 0.133 0.000 0.217 27 A C 1.724 179.400 177.584 0.153 0.000 1.169 27 A CA 2.567 54.692 52.037 0.147 0.000 0.638 27 A CB -0.799 18.293 19.000 0.153 0.000 0.812 27 A HN -0.385 7.781 8.150 0.176 0.090 0.446 28 K N -2.287 118.209 120.400 0.160 0.000 2.002 28 K HA -0.279 4.229 4.320 0.313 0.000 0.209 28 K C 1.934 178.582 176.600 0.081 0.000 1.048 28 K CA 3.056 59.456 56.287 0.189 0.000 0.930 28 K CB 0.165 32.759 32.500 0.157 0.000 0.714 28 K HN -0.345 7.889 8.250 0.124 0.090 0.438 29 M N -6.488 113.126 119.600 0.024 0.000 2.236 29 M HA -0.031 4.445 4.480 -0.007 0.000 0.266 29 M C 1.198 177.491 176.300 -0.012 0.000 1.070 29 M CA 0.854 56.144 55.300 -0.017 0.000 1.137 29 M CB 1.562 34.118 32.600 -0.072 0.000 1.378 29 M HN -0.774 7.522 8.290 0.011 0.000 0.426 30 G N -0.387 108.415 108.800 0.004 0.000 2.683 30 G HA2 -0.160 3.806 3.960 0.010 0.000 0.234 30 G HA3 -0.160 3.826 3.960 0.043 0.000 0.234 30 G C -0.112 174.797 174.900 0.015 0.000 1.135 30 G CA -0.242 44.869 45.100 0.019 0.000 0.975 30 G HN -0.460 7.838 8.290 0.013 0.000 0.511 31 G N -1.829 106.988 108.800 0.029 0.000 4.637 31 G HA2 0.151 4.094 3.960 -0.028 0.000 0.294 31 G HA3 0.151 4.131 3.960 0.033 0.000 0.294 31 G C -2.306 172.706 174.900 0.186 0.000 1.215 31 G CA -0.768 44.361 45.100 0.048 0.000 0.943 31 G HN -0.345 7.973 8.290 0.046 0.000 0.572 32 A N -1.760 121.152 122.820 0.153 0.000 2.449 32 A HA 0.131 4.536 4.320 0.142 0.000 0.302 32 A C -1.968 175.660 177.584 0.074 0.000 1.048 32 A CA -0.888 51.232 52.037 0.138 0.000 0.708 32 A CB 2.192 21.283 19.000 0.152 0.000 1.274 32 A HN -0.726 7.488 8.150 0.108 0.000 0.410 33 K N -0.657 119.771 120.400 0.047 0.000 2.044 33 K HA 0.062 4.401 4.320 0.031 0.000 0.204 33 K C -0.257 176.362 176.600 0.032 0.000 1.045 33 K CA 1.135 57.440 56.287 0.030 0.000 0.951 33 K CB 1.553 34.061 32.500 0.013 0.000 0.738 33 K HN 0.090 8.365 8.250 0.042 0.000 0.443 34 L N -2.592 118.648 121.223 0.029 0.000 2.464 34 L HA 0.378 4.888 4.340 0.056 -0.136 0.266 34 L C -2.349 174.552 176.870 0.052 0.000 0.965 34 L CA -0.605 54.261 54.840 0.044 0.000 0.833 34 L CB 3.856 45.934 42.059 0.031 0.000 1.296 34 L HN -0.406 7.835 8.230 0.018 0.000 0.405 35 I N 5.492 126.109 120.570 0.079 0.000 2.355 35 I HA 0.386 4.715 4.170 0.046 -0.131 0.288 35 I C -1.104 175.087 176.117 0.123 0.000 0.999 35 I CA -0.791 60.554 61.300 0.076 0.000 1.163 35 I CB 1.515 39.557 38.000 0.070 0.000 1.316 35 I HN 0.424 8.688 8.210 0.091 0.000 0.454 36 I N 8.683 129.331 120.570 0.131 0.000 2.331 36 I HA 0.378 4.875 4.170 0.253 -0.175 0.292 36 I C -0.996 175.190 176.117 0.114 0.000 0.998 36 I CA -0.876 60.543 61.300 0.199 0.000 1.267 36 I CB 1.194 39.378 38.000 0.307 0.000 1.386 36 I HN 0.566 8.828 8.210 0.087 0.000 0.476 37 V N 2.701 122.672 119.914 0.095 0.000 2.555 37 V HA 0.646 4.801 4.120 0.059 0.000 0.302 37 V C -1.677 174.467 176.094 0.082 0.000 1.038 37 V CA -3.360 58.979 62.300 0.066 0.000 0.887 37 V CB 2.155 34.007 31.823 0.048 0.000 0.991 37 V HN 0.432 8.678 8.190 0.092 0.000 0.434 38 A N 5.289 128.171 122.820 0.103 0.000 2.409 38 A HA 0.263 4.752 4.320 0.282 0.000 0.262 38 A C 0.947 178.568 177.584 0.062 0.000 1.113 38 A CA -0.771 51.363 52.037 0.162 0.000 0.790 38 A CB 0.529 19.640 19.000 0.184 0.000 1.046 38 A HN 0.642 8.839 8.150 0.078 0.000 0.496 39 R N 4.490 124.994 120.500 0.007 0.000 2.152 39 R HA -0.333 3.988 4.340 -0.031 0.000 0.232 39 R C 0.615 176.902 176.300 -0.021 0.000 1.117 39 R CA 2.486 58.563 56.100 -0.039 0.000 0.981 39 R CB -0.215 30.027 30.300 -0.097 0.000 0.870 39 R HN -0.153 8.114 8.270 -0.006 0.000 0.451 40 N N -2.908 115.788 118.700 -0.007 0.000 2.461 40 N HA -0.044 4.688 4.740 -0.012 0.000 0.188 40 N C -0.423 175.095 175.510 0.014 0.000 1.134 40 N CA 0.518 53.568 53.050 -0.001 0.000 0.878 40 N CB 0.192 38.680 38.487 0.002 0.000 0.972 40 N HN -0.126 8.232 8.380 0.005 0.025 0.456 41 A N -1.149 121.685 122.820 0.024 0.000 2.292 41 A HA -0.046 4.290 4.320 0.026 0.000 0.265 41 A C -0.275 177.318 177.584 0.014 0.000 1.133 41 A CA 0.177 52.228 52.037 0.024 0.000 0.807 41 A CB 0.830 19.849 19.000 0.031 0.000 1.102 41 A HN -0.762 7.226 8.150 0.027 0.178 0.502 42 R N -0.703 119.805 120.500 0.013 0.000 2.679 42 R HA 0.017 4.361 4.340 0.006 0.000 0.268 42 R C -0.119 176.186 176.300 0.008 0.000 1.044 42 R CA -0.857 55.248 56.100 0.008 0.000 1.105 42 R CB -0.790 29.514 30.300 0.007 0.000 0.989 42 R HN 0.414 8.693 8.270 0.015 0.000 0.447 43 P HA -0.213 4.211 4.420 0.007 0.000 0.217 43 P C 0.818 178.123 177.300 0.009 0.000 1.150 43 P CA 2.473 65.576 63.100 0.006 0.000 0.832 43 P CB 0.131 31.832 31.700 0.001 0.000 0.787 44 D N -2.574 117.829 120.400 0.005 0.000 2.178 44 D HA -0.219 4.425 4.640 0.007 0.000 0.202 44 D C 2.168 178.473 176.300 0.008 0.000 0.974 44 D CA 2.851 56.855 54.000 0.005 0.000 0.841 44 D CB -0.901 39.899 40.800 -0.000 0.000 0.953 44 D HN 0.296 8.668 8.370 0.003 0.000 0.478 45 I N -0.363 120.211 120.570 0.007 0.000 2.233 45 I HA -0.375 3.791 4.170 -0.006 0.000 0.243 45 I C 1.886 178.015 176.117 0.019 0.000 1.093 45 I CA 1.514 62.817 61.300 0.005 0.000 1.380 45 I CB -0.790 37.213 38.000 0.005 0.000 1.067 45 I HN -0.334 7.860 8.210 0.007 0.020 0.413 46 K N -0.393 120.022 120.400 0.026 0.000 2.057 46 K HA -0.348 3.995 4.320 0.039 0.000 0.206 46 K C 2.442 179.076 176.600 0.058 0.000 1.050 46 K CA 3.919 60.228 56.287 0.037 0.000 0.935 46 K CB -0.282 32.234 32.500 0.027 0.000 0.715 46 K HN -0.380 7.882 8.250 0.020 0.000 0.439 47 E N -0.811 119.423 120.200 0.055 0.000 2.106 47 E HA -0.320 4.085 4.350 0.091 0.000 0.192 47 E C 1.809 178.496 176.600 0.144 0.000 0.984 47 E CA 2.891 59.339 56.400 0.081 0.000 0.806 47 E CB -0.002 29.722 29.700 0.041 0.000 0.750 47 E HN -0.197 8.186 8.360 0.038 0.000 0.458 48 D N -0.055 120.413 120.400 0.113 0.000 2.097 48 D HA -0.181 4.632 4.640 0.289 0.000 0.197 48 D C 2.408 178.811 176.300 0.172 0.000 0.984 48 D CA 3.278 57.366 54.000 0.146 0.000 0.826 48 D CB 0.184 40.974 40.800 -0.016 0.000 0.973 48 D HN -0.653 7.756 8.370 0.064 0.000 0.460 49 I N -0.506 120.119 120.570 0.091 0.000 2.252 49 I HA -0.520 3.696 4.170 0.078 0.000 0.245 49 I C 2.159 178.368 176.117 0.153 0.000 1.102 49 I CA 4.121 65.479 61.300 0.096 0.000 1.385 49 I CB 0.021 38.055 38.000 0.057 0.000 1.064 49 I HN -0.489 7.758 8.210 0.062 0.000 0.414 50 E N -0.549 119.742 120.200 0.152 0.000 2.072 50 E HA -0.414 4.006 4.350 0.118 0.000 0.191 50 E C 2.268 178.981 176.600 0.188 0.000 0.985 50 E CA 3.149 59.637 56.400 0.146 0.000 0.801 50 E CB -0.051 29.721 29.700 0.121 0.000 0.750 50 E HN -0.242 8.199 8.360 0.136 0.000 0.452 51 Y N 1.008 121.387 120.300 0.132 0.000 2.163 51 Y HA -0.428 4.161 4.550 0.065 0.000 0.288 51 Y C 1.977 177.945 175.900 0.114 0.000 1.136 51 Y CA 3.664 61.834 58.100 0.116 0.000 1.147 51 Y CB 0.172 38.712 38.460 0.134 0.000 0.987 51 Y HN -0.278 8.218 8.280 0.360 0.000 0.509 52 Y N -2.993 117.315 120.300 0.014 0.000 2.314 52 Y HA -0.407 4.040 4.550 -0.171 0.000 0.293 52 Y C 1.960 177.824 175.900 -0.061 0.000 1.129 52 Y CA 3.511 61.576 58.100 -0.058 0.000 1.201 52 Y CB -0.309 38.175 38.460 0.040 0.000 0.999 52 Y HN -0.181 8.453 8.280 0.591 0.000 0.541 53 A N -0.746 122.153 122.820 0.131 0.000 1.970 53 A HA 0.017 4.384 4.320 0.079 0.000 0.216 53 A C 1.933 179.528 177.584 0.018 0.000 1.170 53 A CA 1.895 53.977 52.037 0.076 0.000 0.645 53 A CB -0.473 18.582 19.000 0.092 0.000 0.816 53 A HN 0.117 8.373 8.150 0.177 0.000 0.447 54 R N -0.813 119.679 120.500 -0.012 0.000 2.070 54 R HA -0.284 4.053 4.340 -0.004 0.000 0.233 54 R C 2.573 178.821 176.300 -0.086 0.000 1.137 54 R CA 3.157 59.233 56.100 -0.039 0.000 0.945 54 R CB -0.082 30.197 30.300 -0.036 0.000 0.845 54 R HN -0.321 7.951 8.270 0.003 0.000 0.430 55 L N -4.378 116.738 121.223 -0.178 0.000 2.156 55 L HA -0.075 4.179 4.340 -0.144 0.000 0.208 55 L C 1.659 178.462 176.870 -0.112 0.000 1.095 55 L CA 2.711 57.441 54.840 -0.183 0.000 0.770 55 L CB -0.416 41.455 42.059 -0.313 0.000 0.914 55 L HN -0.715 7.362 8.230 -0.256 0.000 0.439 56 S N -0.931 114.719 115.700 -0.083 0.000 2.387 56 S HA -0.139 4.303 4.470 -0.047 0.000 0.226 56 S C 1.274 175.863 174.600 -0.019 0.000 1.026 56 S CA 1.595 59.772 58.200 -0.038 0.000 0.972 56 S CB 1.092 64.290 63.200 -0.004 0.000 0.814 56 S HN -0.708 7.548 8.310 -0.089 0.000 0.477 57 G N 2.291 111.084 108.800 -0.011 0.000 2.337 57 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.134 57 G HA3 -0.148 3.810 3.960 -0.002 0.000 0.134 57 G C -1.152 173.758 174.900 0.017 0.000 1.052 57 G CA -0.350 44.750 45.100 0.000 0.000 0.737 57 G HN -0.500 7.781 8.290 -0.015 0.000 0.485 58 I N 1.031 121.618 120.570 0.028 0.000 2.410 58 I HA 0.390 4.584 4.170 0.040 0.000 0.286 58 I C -2.630 173.518 176.117 0.052 0.000 1.009 58 I CA -3.113 58.213 61.300 0.044 0.000 1.111 58 I CB 2.039 40.074 38.000 0.059 0.000 1.262 58 I HN -0.052 8.173 8.210 0.025 0.000 0.443 59 P HA 0.023 4.482 4.420 0.066 0.000 0.271 59 P C -1.706 175.651 177.300 0.095 0.000 1.216 59 P CA -0.356 62.786 63.100 0.070 0.000 0.776 59 P CB 0.283 32.022 31.700 0.065 0.000 0.881 60 V N 0.832 120.812 119.914 0.110 0.000 2.513 60 V HA 0.625 5.048 4.120 0.138 -0.221 0.299 60 V C -0.556 175.655 176.094 0.194 0.000 1.035 60 V CA -1.477 60.903 62.300 0.133 0.000 0.889 60 V CB 1.943 33.826 31.823 0.100 0.000 0.988 60 V HN -0.113 8.137 8.190 0.099 0.000 0.440 61 Y N 7.366 127.716 120.300 0.082 0.000 2.328 61 Y HA 0.209 4.807 4.550 0.079 0.000 0.333 61 Y C -1.747 174.215 175.900 0.102 0.000 0.958 61 Y CA -1.901 56.257 58.100 0.097 0.000 1.167 61 Y CB 2.403 40.944 38.460 0.134 0.000 1.151 61 Y HN 0.625 9.059 8.280 0.257 0.000 0.470 62 E N 9.594 129.557 120.200 -0.394 0.000 2.166 62 E HA -0.033 4.371 4.350 -0.174 -0.159 0.279 62 E C -0.982 175.242 176.600 -0.627 0.000 1.095 62 E CA -0.309 55.877 56.400 -0.356 0.000 0.888 62 E CB -0.045 29.523 29.700 -0.221 0.000 1.041 62 E HN 0.328 8.515 8.360 -0.288 0.000 0.414 63 F N 6.822 126.464 119.950 -0.515 0.000 2.538 63 F HA -0.068 4.030 4.527 -0.715 0.000 0.371 63 F C -0.017 175.561 175.800 -0.371 0.000 1.087 63 F CA -0.280 57.420 58.000 -0.501 0.000 1.250 63 F CB 1.171 39.997 39.000 -0.290 0.000 1.110 63 F HN 0.570 8.734 8.300 -0.050 0.106 0.570 64 E N 7.800 127.491 120.200 -0.850 0.000 1.892 64 E HA -0.028 4.027 4.350 -0.491 0.000 0.271 64 E C -0.858 175.167 176.600 -0.959 0.000 1.146 64 E CA -0.168 55.820 56.400 -0.687 0.000 1.096 64 E CB -0.789 28.672 29.700 -0.398 0.000 1.155 64 E HN 0.466 8.382 8.360 -0.741 0.000 0.458 65 G N 2.248 110.492 108.800 -0.926 0.000 2.539 65 G HA2 0.002 3.408 3.960 -0.925 0.000 0.138 65 G HA3 0.002 3.709 3.960 -0.422 0.000 0.138 65 G C -2.456 172.273 174.900 -0.286 0.000 1.148 65 G CA 0.646 45.345 45.100 -0.668 0.000 1.057 65 G HN -0.472 7.347 8.290 -0.718 0.040 0.511 66 T N -2.989 111.537 114.554 -0.045 0.000 2.865 66 T HA 0.450 4.824 4.350 0.039 0.000 0.294 66 T C -0.196 174.624 174.700 0.200 0.000 1.119 66 T CA -1.855 60.288 62.100 0.071 0.000 1.007 66 T CB 3.563 72.450 68.868 0.031 0.000 1.225 66 T HN -0.391 7.863 8.240 0.025 0.000 0.515 67 S N 0.922 116.700 115.700 0.131 0.000 2.419 67 S HA -0.168 4.508 4.470 0.136 -0.124 0.233 67 S C 1.765 176.426 174.600 0.102 0.000 1.016 67 S CA 2.736 61.005 58.200 0.115 0.000 0.974 67 S CB -0.383 62.861 63.200 0.073 0.000 0.786 67 S HN 0.415 8.777 8.310 0.087 0.000 0.492 68 V N 2.173 122.140 119.914 0.089 0.000 2.307 68 V HA -0.437 3.720 4.120 0.061 0.000 0.245 68 V C 1.706 177.857 176.094 0.095 0.000 1.045 68 V CA 4.070 66.413 62.300 0.072 0.000 1.024 68 V CB -0.430 31.423 31.823 0.049 0.000 0.651 68 V HN -0.232 7.982 8.190 0.081 0.025 0.449 69 E N -0.338 119.945 120.200 0.138 0.000 2.106 69 E HA -0.349 4.081 4.350 0.133 0.000 0.192 69 E C 2.705 179.434 176.600 0.215 0.000 0.984 69 E CA 2.944 59.453 56.400 0.182 0.000 0.806 69 E CB -0.134 29.694 29.700 0.214 0.000 0.750 69 E HN -0.833 7.609 8.360 0.137 0.000 0.458 70 L N -0.313 121.046 121.223 0.227 0.000 2.046 70 L HA -0.271 4.011 4.340 -0.097 0.000 0.208 70 L C 1.843 178.719 176.870 0.011 0.000 1.077 70 L CA 2.965 57.809 54.840 0.006 0.000 0.747 70 L CB -0.375 41.619 42.059 -0.108 0.000 0.896 70 L HN -0.016 8.385 8.230 0.286 0.000 0.432 71 G N -2.987 105.841 108.800 0.046 0.000 2.404 71 G HA2 -0.366 3.810 3.960 0.057 0.000 0.215 71 G HA3 -0.366 3.609 3.960 0.025 0.000 0.215 71 G C 0.876 175.803 174.900 0.044 0.000 1.174 71 G CA 2.503 47.629 45.100 0.043 0.000 0.780 71 G HN 0.028 8.360 8.290 0.071 0.000 0.537 72 T N 3.783 118.371 114.554 0.056 0.000 2.788 72 T HA -0.360 4.015 4.350 0.042 0.000 0.268 72 T C 1.685 176.417 174.700 0.052 0.000 1.044 72 T CA 4.655 66.786 62.100 0.052 0.000 1.139 72 T CB -0.133 68.770 68.868 0.057 0.000 0.867 72 T HN -0.241 8.039 8.240 0.067 0.000 0.454 73 L N 0.248 121.511 121.223 0.067 0.000 2.056 73 L HA -0.185 4.200 4.340 0.074 0.000 0.207 73 L C 0.955 177.836 176.870 0.018 0.000 1.078 73 L CA 2.419 57.300 54.840 0.068 0.000 0.749 73 L CB -0.121 42.012 42.059 0.124 0.000 0.901 73 L HN -0.413 7.849 8.230 0.079 0.016 0.433 74 L N -5.537 115.682 121.223 -0.006 0.000 2.201 74 L HA -0.241 4.061 4.340 -0.063 0.000 0.212 74 L C 1.062 177.919 176.870 -0.023 0.000 1.105 74 L CA 1.373 56.190 54.840 -0.037 0.000 0.775 74 L CB 0.542 42.572 42.059 -0.048 0.000 0.913 74 L HN -0.333 7.898 8.230 0.002 0.000 0.440 75 G N -4.352 104.449 108.800 0.001 0.000 2.192 75 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.193 75 G HA3 -0.321 3.647 3.960 0.013 0.000 0.193 75 G C -0.562 174.350 174.900 0.021 0.000 0.999 75 G CA -0.656 44.448 45.100 0.007 0.000 0.659 75 G HN -0.660 7.611 8.290 0.012 0.026 0.503 76 R N 1.744 122.263 120.500 0.031 0.000 2.349 76 R HA 0.461 4.846 4.340 0.074 0.000 0.299 76 R C -1.372 174.983 176.300 0.092 0.000 1.027 76 R CA -3.600 52.542 56.100 0.070 0.000 0.958 76 R CB 0.673 31.010 30.300 0.062 0.000 1.047 76 R HN -0.581 7.702 8.270 0.021 0.000 0.468 77 P HA 0.069 4.496 4.420 0.012 0.000 0.241 77 P C -1.224 176.053 177.300 -0.037 0.000 1.191 77 P CA 0.300 63.411 63.100 0.019 0.000 0.771 77 P CB 0.113 31.793 31.700 -0.033 0.000 0.929 78 H N -0.729 118.343 119.070 0.004 0.000 2.488 78 H HA 0.187 4.747 4.556 0.006 0.000 0.347 78 H C -0.453 174.879 175.328 0.008 0.000 1.174 78 H CA -1.484 54.566 56.048 0.004 0.000 1.307 78 H CB 1.698 31.460 29.762 -0.000 0.000 1.517 78 H HN -0.557 7.866 8.280 0.342 0.063 0.554 79 T N 0.294 114.923 114.554 0.124 0.000 2.727 79 T HA -0.035 4.479 4.350 0.071 -0.121 0.295 79 T C 0.058 174.801 174.700 0.072 0.000 0.915 79 T CA -0.015 62.133 62.100 0.079 0.000 1.066 79 T CB -0.089 68.814 68.868 0.057 0.000 0.891 79 T HN 0.124 8.439 8.240 0.125 0.000 0.516 80 V N 7.886 127.833 119.914 0.055 0.000 2.408 80 V HA 0.015 4.149 4.120 0.023 0.000 0.267 80 V C -0.566 175.548 176.094 0.033 0.000 1.047 80 V CA -0.253 62.064 62.300 0.029 0.000 0.937 80 V CB 0.089 31.914 31.823 0.002 0.000 0.999 80 V HN -0.281 7.943 8.190 0.058 0.000 0.472 81 S N 8.704 124.420 115.700 0.026 0.000 2.421 81 S HA -0.140 4.358 4.470 0.046 0.000 0.224 81 S C -1.489 173.128 174.600 0.029 0.000 1.035 81 S CA 2.505 60.724 58.200 0.032 0.000 0.953 81 S CB 0.460 63.675 63.200 0.024 0.000 0.810 81 S HN 0.542 8.863 8.310 0.018 0.000 0.497 82 A N -3.348 119.478 122.820 0.011 0.000 2.574 82 A HA 0.743 5.201 4.320 0.021 -0.125 0.297 82 A C -2.500 175.074 177.584 -0.017 0.000 1.062 82 A CA -0.950 51.092 52.037 0.008 0.000 0.686 82 A CB 3.580 22.587 19.000 0.013 0.000 1.285 82 A HN -0.713 7.438 8.150 0.002 0.000 0.403 83 L N -3.669 117.543 121.223 -0.019 0.000 2.431 83 L HA 0.892 5.337 4.340 -0.080 -0.153 0.266 83 L C -2.408 174.428 176.870 -0.057 0.000 0.978 83 L CA -1.111 53.696 54.840 -0.055 0.000 0.822 83 L CB 3.827 45.849 42.059 -0.062 0.000 1.310 83 L HN 0.606 8.840 8.230 0.007 0.000 0.409 84 A N 1.245 123.991 122.820 -0.123 0.000 2.256 84 A HA 0.395 4.684 4.320 -0.052 0.000 0.317 84 A C -1.391 176.105 177.584 -0.146 0.000 1.318 84 A CA -1.653 50.307 52.037 -0.129 0.000 0.894 84 A CB 1.305 20.181 19.000 -0.206 0.000 1.165 84 A HN 0.764 8.709 8.150 -0.173 0.102 0.525 85 V N 6.962 126.832 119.914 -0.074 0.000 2.372 85 V HA 0.008 4.070 4.120 -0.096 0.000 0.261 85 V C 0.037 176.108 176.094 -0.039 0.000 1.055 85 V CA -0.090 62.169 62.300 -0.069 0.000 0.930 85 V CB -1.070 30.720 31.823 -0.054 0.000 1.031 85 V HN 0.775 8.944 8.190 -0.036 0.000 0.479 86 V N 8.908 128.797 119.914 -0.042 0.000 2.331 86 V HA -0.199 3.953 4.120 0.053 0.000 0.242 86 V C -0.230 175.870 176.094 0.009 0.000 1.034 86 V CA 2.789 65.100 62.300 0.018 0.000 1.027 86 V CB 0.698 32.556 31.823 0.058 0.000 0.667 86 V HN -0.290 7.854 8.190 -0.076 0.000 0.457 87 D N -2.864 117.528 120.400 -0.014 0.000 2.471 87 D HA 0.461 5.095 4.640 -0.010 0.000 0.245 87 D C -1.805 174.471 176.300 -0.039 0.000 1.116 87 D CA -3.362 50.626 54.000 -0.019 0.000 0.853 87 D CB 2.413 43.203 40.800 -0.016 0.000 1.123 87 D HN -1.042 7.311 8.370 -0.029 0.000 0.540 88 P HA 0.059 4.437 4.420 -0.070 0.000 0.215 88 P C 0.452 177.716 177.300 -0.060 0.000 1.157 88 P CA 0.647 63.714 63.100 -0.055 0.000 0.859 88 P CB 1.107 32.781 31.700 -0.044 0.000 0.786 89 G N -2.912 105.861 108.800 -0.045 0.000 2.557 89 G HA2 -0.431 3.498 3.960 -0.052 0.000 0.292 89 G HA3 -0.431 3.509 3.960 -0.034 0.000 0.292 89 G C 0.289 175.163 174.900 -0.043 0.000 1.162 89 G CA 1.258 46.332 45.100 -0.044 0.000 0.964 89 G HN -0.105 8.164 8.290 -0.035 0.000 0.541 90 E N 4.607 124.774 120.200 -0.055 0.000 2.190 90 E HA 0.037 4.369 4.350 -0.029 0.000 0.191 90 E C -0.286 176.283 176.600 -0.052 0.000 0.978 90 E CA 0.616 56.988 56.400 -0.046 0.000 0.839 90 E CB 0.970 30.640 29.700 -0.051 0.000 0.787 90 E HN 0.290 8.610 8.360 -0.067 0.000 0.473 91 S N -2.059 113.588 115.700 -0.089 0.000 2.572 91 S HA -0.119 4.298 4.470 -0.089 0.000 0.279 91 S C 0.556 175.121 174.600 -0.059 0.000 1.341 91 S CA 0.891 59.031 58.200 -0.099 0.000 1.043 91 S CB 0.471 63.575 63.200 -0.160 0.000 0.887 91 S HN -0.720 7.527 8.310 -0.105 0.000 0.516 92 R N 4.410 124.890 120.500 -0.033 0.000 4.306 92 R HA 0.148 4.472 4.340 -0.027 0.000 0.266 92 R C -0.685 175.585 176.300 -0.050 0.000 1.624 92 R CA -0.668 55.418 56.100 -0.024 0.000 1.487 92 R CB -1.606 28.699 30.300 0.007 0.000 1.441 92 R HN 0.715 8.976 8.270 -0.015 0.000 0.750 93 I N 1.012 121.534 120.570 -0.079 0.000 2.439 93 I HA -0.252 3.842 4.170 -0.126 0.000 0.251 93 I C 0.493 176.554 176.117 -0.094 0.000 1.139 93 I CA 1.331 62.566 61.300 -0.108 0.000 1.438 93 I CB 0.554 38.476 38.000 -0.129 0.000 1.085 93 I HN -0.563 7.528 8.210 -0.079 0.072 0.427 94 L N -1.546 119.639 121.223 -0.062 0.000 2.275 94 L HA -0.335 3.981 4.340 -0.040 0.000 0.215 94 L C 1.002 177.841 176.870 -0.051 0.000 1.119 94 L CA 2.328 57.141 54.840 -0.045 0.000 0.790 94 L CB -0.797 41.248 42.059 -0.024 0.000 0.919 94 L HN -0.066 8.132 8.230 -0.054 0.000 0.443 95 A N -2.905 119.882 122.820 -0.055 0.000 2.066 95 A HA -0.175 4.128 4.320 -0.028 0.000 0.218 95 A C 1.416 178.951 177.584 -0.081 0.000 1.157 95 A CA 1.911 53.921 52.037 -0.045 0.000 0.670 95 A CB -0.229 18.757 19.000 -0.024 0.000 0.804 95 A HN -0.420 7.663 8.150 -0.053 0.035 0.453 96 L N -3.844 117.272 121.223 -0.179 0.000 2.156 96 L HA -0.216 3.984 4.340 -0.233 0.000 0.208 96 L C 0.471 177.093 176.870 -0.412 0.000 1.095 96 L CA 1.112 55.715 54.840 -0.395 0.000 0.770 96 L CB 0.485 42.106 42.059 -0.730 0.000 0.914 96 L HN -0.892 7.202 8.230 -0.170 0.033 0.439 97 G N -4.853 103.818 108.800 -0.215 0.000 5.515 97 G HA2 0.043 4.146 3.960 0.237 0.000 0.198 97 G HA3 0.043 4.059 3.960 0.093 0.000 0.198 97 G C -0.412 174.526 174.900 0.064 0.000 0.858 97 G CA -0.196 44.933 45.100 0.050 0.000 0.634 97 G HN -0.952 7.222 8.290 -0.193 0.000 0.290 98 G N 0.411 109.221 108.800 0.016 0.000 4.198 98 G HA2 0.099 4.134 3.960 0.008 0.000 0.282 98 G HA3 0.099 4.083 3.960 0.041 0.000 0.282 98 G C -0.916 174.000 174.900 0.027 0.000 1.262 98 G CA -0.981 44.133 45.100 0.024 0.000 1.473 98 G HN -0.275 8.007 8.290 -0.013 0.000 0.624 99 K N 0.369 120.793 120.400 0.041 0.000 6.951 99 K HA -0.348 3.997 4.320 0.042 0.000 0.575 99 K C -1.624 174.993 176.600 0.028 0.000 2.580 99 K CA 0.943 57.251 56.287 0.035 0.000 2.030 99 K CB 0.539 33.055 32.500 0.027 0.000 2.303 99 K HN -0.463 7.759 8.250 0.056 0.062 0.183 100 E N 0.000 120.217 120.200 0.028 0.000 2.725 100 E HA 0.000 4.362 4.350 0.020 0.000 0.291 100 E CA 0.000 56.414 56.400 0.024 0.000 0.976 100 E CB 0.000 29.717 29.700 0.028 0.000 0.812 100 E HN 0.000 8.378 8.360 0.030 0.000 0.440