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 3a39_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAPANAVTAD DPTAIALKYN QDATKSERVA AARPGLPPEE QHCANCQFMQ DATA SEQUENCE ANVGEGDWKG CQLFPGKLIN VNGWCASWTL KAG 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.553 177.584 -0.052 0.000 1.274 1 A CA 0.000 52.070 52.037 0.055 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 A N 1.961 124.659 122.820 -0.204 0.000 2.371 2 A HA 0.416 3.871 4.320 -1.441 0.000 0.257 2 A C -1.354 175.811 177.584 -0.700 0.000 1.089 2 A CA -1.597 49.986 52.037 -0.758 0.000 0.794 2 A CB -0.461 18.247 19.000 -0.486 0.000 1.029 2 A HN 0.105 8.191 8.150 -0.106 0.000 0.488 3 P HA -0.005 4.170 4.420 -0.410 0.000 0.271 3 P C -0.121 176.974 177.300 -0.342 0.000 1.233 3 P CA -0.617 62.159 63.100 -0.540 0.000 0.789 3 P CB 0.595 31.981 31.700 -0.523 0.000 0.951 4 A N 0.549 123.245 122.820 -0.208 0.000 2.019 4 A HA -0.212 4.029 4.320 -0.132 0.000 0.219 4 A C 0.104 177.616 177.584 -0.118 0.000 1.164 4 A CA 2.224 54.179 52.037 -0.137 0.000 0.644 4 A CB -0.564 18.380 19.000 -0.093 0.000 0.805 4 A HN 0.343 8.379 8.150 -0.190 0.000 0.449 5 N N -4.394 114.232 118.700 -0.124 0.000 2.279 5 N HA 0.027 4.726 4.740 -0.068 0.000 0.226 5 N C -1.297 174.153 175.510 -0.100 0.000 1.126 5 N CA -1.358 51.641 53.050 -0.086 0.000 0.846 5 N CB -1.088 37.367 38.487 -0.053 0.000 1.050 5 N HN -0.096 8.164 8.380 -0.145 0.032 0.502 6 A N 0.012 122.734 122.820 -0.165 0.000 2.483 6 A HA -0.071 4.388 4.320 -0.088 -0.191 0.238 6 A C 0.240 177.772 177.584 -0.086 0.000 1.070 6 A CA 0.193 52.149 52.037 -0.137 0.000 0.770 6 A CB 0.599 19.451 19.000 -0.248 0.000 1.008 6 A HN -0.554 7.301 8.150 -0.211 0.169 0.497 7 V N 3.471 123.306 119.914 -0.132 0.000 2.540 7 V HA -0.184 3.816 4.120 -0.200 0.000 0.297 7 V C 0.517 176.590 176.094 -0.035 0.000 1.024 7 V CA 1.653 63.802 62.300 -0.252 0.000 1.105 7 V CB -0.965 30.335 31.823 -0.872 0.000 0.938 7 V HN 0.027 8.138 8.190 -0.133 0.000 0.482 8 T N 5.868 120.426 114.554 0.006 0.000 2.804 8 T HA 0.218 4.637 4.350 0.115 0.000 0.272 8 T C 1.871 176.634 174.700 0.105 0.000 0.986 8 T CA -1.179 60.966 62.100 0.075 0.000 0.999 8 T CB 1.344 70.236 68.868 0.040 0.000 1.307 8 T HN 0.118 8.345 8.240 -0.021 0.000 0.586 9 A N -0.088 122.789 122.820 0.095 0.000 2.218 9 A HA 0.324 4.647 4.320 0.006 0.000 0.209 9 A C 0.048 177.686 177.584 0.090 0.000 1.168 9 A CA 0.701 52.802 52.037 0.107 0.000 0.804 9 A CB 0.253 19.300 19.000 0.079 0.000 0.834 9 A HN 0.450 nan 8.150 nan 0.000 0.482 10 D N -3.205 117.240 120.400 0.075 0.000 2.392 10 D HA 0.076 4.754 4.640 0.062 0.000 0.206 10 D C -0.467 175.873 176.300 0.066 0.000 1.046 10 D CA 0.196 54.233 54.000 0.062 0.000 0.865 10 D CB 1.069 41.895 40.800 0.044 0.000 0.969 10 D HN -0.541 7.754 8.370 0.069 0.117 0.509 11 D N 1.995 122.440 120.400 0.074 0.000 2.533 11 D HA -0.024 4.656 4.640 0.067 0.000 0.236 11 D C -0.333 176.026 176.300 0.098 0.000 1.137 11 D CA -0.441 53.610 54.000 0.085 0.000 0.867 11 D CB 2.005 42.869 40.800 0.106 0.000 1.170 11 D HN -0.819 7.596 8.370 0.075 0.000 0.474 12 P HA -0.121 4.335 4.420 0.061 0.000 0.216 12 P C 1.212 178.556 177.300 0.072 0.000 1.153 12 P CA 2.219 65.356 63.100 0.061 0.000 0.848 12 P CB 0.464 32.183 31.700 0.032 0.000 0.787 13 T N 0.097 114.697 114.554 0.077 0.000 2.821 13 T HA -0.315 4.031 4.350 -0.007 0.000 0.267 13 T C 1.449 176.269 174.700 0.199 0.000 1.046 13 T CA 4.590 66.716 62.100 0.044 0.000 1.139 13 T CB -0.446 68.349 68.868 -0.123 0.000 0.871 13 T HN -0.500 8.058 8.240 0.079 -0.270 0.454 14 A N 1.796 124.832 122.820 0.359 0.000 1.908 14 A HA -0.259 4.360 4.320 0.499 0.000 0.218 14 A C 2.086 179.824 177.584 0.258 0.000 1.181 14 A CA 3.117 55.372 52.037 0.363 0.000 0.627 14 A CB -0.925 18.218 19.000 0.238 0.000 0.818 14 A HN -0.538 8.333 8.150 0.350 -0.511 0.445 15 I N -1.420 119.256 120.570 0.177 0.000 2.179 15 I HA -0.558 3.699 4.170 0.145 0.000 0.242 15 I C 2.690 178.880 176.117 0.121 0.000 1.088 15 I CA 4.001 65.382 61.300 0.135 0.000 1.357 15 I CB -0.134 37.925 38.000 0.097 0.000 1.051 15 I HN -0.124 8.184 8.210 0.163 0.000 0.409 16 A N -0.263 122.615 122.820 0.097 0.000 1.933 16 A HA -0.205 4.153 4.320 0.063 0.000 0.218 16 A C 1.333 178.965 177.584 0.079 0.000 1.175 16 A CA 2.928 55.005 52.037 0.068 0.000 0.628 16 A CB -0.258 18.759 19.000 0.028 0.000 0.814 16 A HN -0.304 7.903 8.150 0.094 0.000 0.444 17 L N -6.021 115.266 121.223 0.106 0.000 2.592 17 L HA 0.062 4.436 4.340 0.057 0.000 0.227 17 L C -0.545 176.417 176.870 0.153 0.000 1.127 17 L CA -0.729 54.170 54.840 0.099 0.000 0.884 17 L CB -0.039 42.077 42.059 0.096 0.000 1.065 17 L HN -0.446 7.844 8.230 0.131 0.019 0.457 18 K N -5.276 115.245 120.400 0.201 0.000 3.077 18 K HA -0.467 3.983 4.320 0.217 0.000 0.264 18 K C -0.699 176.087 176.600 0.310 0.000 1.008 18 K CA 0.428 56.865 56.287 0.249 0.000 0.740 18 K CB -2.837 29.835 32.500 0.287 0.000 1.273 18 K HN -0.606 7.560 8.250 0.180 0.192 0.477 19 Y N 1.438 121.836 120.300 0.164 0.000 2.597 19 Y HA -0.100 4.773 4.550 0.153 -0.232 0.336 19 Y C -1.000 174.993 175.900 0.154 0.000 1.216 19 Y CA 1.279 59.464 58.100 0.142 0.000 1.463 19 Y CB 0.596 39.086 38.460 0.049 0.000 1.303 19 Y HN -0.572 7.920 8.280 0.388 0.020 0.576 20 N N 4.430 122.742 118.700 -0.645 0.000 2.264 20 N HA 0.293 4.697 4.740 -0.560 0.000 0.288 20 N C -0.066 174.850 175.510 -0.990 0.000 1.094 20 N CA -0.753 51.908 53.050 -0.648 0.000 0.817 20 N CB 3.146 41.522 38.487 -0.184 0.000 1.604 20 N HN 0.068 8.131 8.380 -0.528 0.000 0.473 21 Q N 1.093 120.522 119.800 -0.618 0.000 2.437 21 Q HA -0.224 3.963 4.340 -0.255 0.000 0.210 21 Q C -0.822 175.076 176.000 -0.169 0.000 0.972 21 Q CA 1.714 57.365 55.803 -0.253 0.000 0.903 21 Q CB 0.185 28.977 28.738 0.090 0.000 0.967 21 Q HN 0.536 8.563 8.270 -0.405 0.000 0.486 22 D N -0.239 120.068 120.400 -0.156 0.000 2.462 22 D HA 0.236 4.915 4.640 -0.109 -0.105 0.245 22 D C -0.497 175.748 176.300 -0.092 0.000 1.122 22 D CA -1.617 52.318 54.000 -0.108 0.000 0.864 22 D CB 1.499 42.250 40.800 -0.082 0.000 1.098 22 D HN -0.602 7.909 8.370 -0.183 -0.251 0.541 23 A N 7.286 130.069 122.820 -0.062 0.000 2.070 23 A HA -0.244 4.087 4.320 0.018 0.000 0.220 23 A C 1.149 178.654 177.584 -0.132 0.000 1.159 23 A CA 2.870 54.883 52.037 -0.039 0.000 0.656 23 A CB 0.077 19.090 19.000 0.021 0.000 0.800 23 A HN 0.792 8.904 8.150 -0.064 0.000 0.453 24 T N -5.458 109.021 114.554 -0.126 0.000 3.072 24 T HA -0.154 4.106 4.350 -0.149 0.000 0.266 24 T C 0.855 175.487 174.700 -0.115 0.000 1.127 24 T CA 1.931 63.953 62.100 -0.129 0.000 1.107 24 T CB -0.131 68.670 68.868 -0.111 0.000 0.910 24 T HN -0.385 7.988 8.240 -0.118 -0.204 0.513 25 K N 1.765 122.105 120.400 -0.099 0.000 3.109 25 K HA 0.222 4.494 4.320 -0.079 0.000 0.214 25 K C -1.138 175.416 176.600 -0.078 0.000 1.196 25 K CA -0.775 55.464 56.287 -0.080 0.000 1.115 25 K CB 0.407 32.872 32.500 -0.058 0.000 1.103 25 K HN -0.395 7.641 8.250 -0.097 0.156 0.467 26 S N -1.233 114.392 115.700 -0.125 0.000 2.671 26 S HA 0.185 4.633 4.470 -0.036 0.000 0.299 26 S C -0.229 174.218 174.600 -0.255 0.000 1.116 26 S CA -1.354 56.765 58.200 -0.135 0.000 0.912 26 S CB 2.948 66.062 63.200 -0.143 0.000 1.130 26 S HN -0.713 7.423 8.310 -0.160 0.078 0.501 27 E N -0.111 119.929 120.200 -0.267 0.000 2.411 27 E HA 0.296 4.502 4.350 -0.240 0.000 0.204 27 E C 0.681 176.935 176.600 -0.576 0.000 1.059 27 E CA -0.887 55.351 56.400 -0.271 0.000 1.112 27 E CB -0.550 29.122 29.700 -0.047 0.000 1.168 27 E HN 0.536 8.811 8.360 -0.142 0.000 0.445 28 R N -0.699 119.088 120.500 -1.188 0.000 2.105 28 R HA -0.326 2.942 4.340 -1.786 0.000 0.239 28 R C 0.846 176.820 176.300 -0.543 0.000 1.135 28 R CA 3.560 58.802 56.100 -1.429 0.000 0.967 28 R CB -0.400 28.809 30.300 -1.819 0.000 0.861 28 R HN -0.753 6.751 8.270 -1.132 0.086 0.442 29 V N 0.335 120.017 119.914 -0.387 0.000 2.295 29 V HA -0.332 3.670 4.120 -0.196 0.000 0.246 29 V C 1.836 177.856 176.094 -0.124 0.000 1.049 29 V CA 2.772 64.946 62.300 -0.211 0.000 1.024 29 V CB -1.109 30.611 31.823 -0.172 0.000 0.648 29 V HN -0.060 7.865 8.190 -0.420 0.013 0.447 30 A N -0.036 122.717 122.820 -0.110 0.000 1.908 30 A HA -0.219 4.083 4.320 -0.030 0.000 0.218 30 A C 0.902 178.495 177.584 0.015 0.000 1.181 30 A CA 2.200 54.215 52.037 -0.036 0.000 0.627 30 A CB -0.329 18.659 19.000 -0.020 0.000 0.818 30 A HN -0.245 7.816 8.150 -0.148 0.000 0.445 31 A N -3.368 119.479 122.820 0.045 0.000 1.968 31 A HA -0.144 4.265 4.320 0.149 0.000 0.217 31 A C -0.079 177.590 177.584 0.141 0.000 1.169 31 A CA 0.505 52.638 52.037 0.160 0.000 0.638 31 A CB 0.243 19.470 19.000 0.378 0.000 0.812 31 A HN -0.555 7.572 8.150 -0.012 0.016 0.446 32 A N -3.333 119.537 122.820 0.084 0.000 2.745 32 A HA -0.375 3.965 4.320 0.033 0.000 0.296 32 A C -0.860 176.808 177.584 0.139 0.000 1.500 32 A CA 0.670 52.750 52.037 0.071 0.000 0.766 32 A CB -1.772 17.256 19.000 0.045 0.000 1.030 32 A HN -0.640 7.530 8.150 0.033 0.000 0.489 33 R N -1.368 119.272 120.500 0.233 0.000 2.679 33 R HA 0.106 4.599 4.340 0.254 0.000 0.268 33 R C -1.142 175.330 176.300 0.287 0.000 1.044 33 R CA -2.945 53.339 56.100 0.306 0.000 1.105 33 R CB -0.993 29.600 30.300 0.488 0.000 0.989 33 R HN -0.104 8.326 8.270 0.266 0.000 0.447 34 P HA 0.064 4.590 4.420 0.178 0.000 0.277 34 P C -0.141 177.358 177.300 0.332 0.000 1.240 34 P CA -0.151 63.082 63.100 0.221 0.000 0.798 34 P CB 0.934 32.723 31.700 0.148 0.000 0.979 35 G N -0.645 108.313 108.800 0.263 0.000 2.481 35 G HA2 -0.138 3.932 3.960 0.183 0.000 0.200 35 G HA3 -0.138 4.040 3.960 0.362 0.000 0.200 35 G C -1.713 173.352 174.900 0.275 0.000 1.012 35 G CA -0.245 45.024 45.100 0.282 0.000 0.676 35 G HN 0.249 8.654 8.290 0.192 0.000 0.488 36 L N -0.268 121.097 121.223 0.235 0.000 2.469 36 L HA 0.386 4.776 4.340 0.083 0.000 0.256 36 L C -3.018 173.838 176.870 -0.023 0.000 1.006 36 L CA -3.452 51.433 54.840 0.075 0.000 0.832 36 L CB 2.942 45.002 42.059 0.002 0.000 1.421 36 L HN -0.554 7.834 8.230 0.265 0.000 0.410 37 P HA 0.068 4.461 4.420 -0.044 0.000 0.266 37 P C -0.946 176.270 177.300 -0.141 0.000 1.193 37 P CA -0.909 62.152 63.100 -0.065 0.000 0.770 37 P CB -0.451 31.219 31.700 -0.050 0.000 0.836 38 P HA -0.182 4.075 4.420 -0.271 0.000 0.218 38 P C 1.155 178.287 177.300 -0.280 0.000 1.149 38 P CA 2.573 65.534 63.100 -0.232 0.000 0.817 38 P CB 0.263 31.844 31.700 -0.199 0.000 0.785 39 E N -3.342 116.738 120.200 -0.200 0.000 2.333 39 E HA -0.251 3.973 4.350 -0.210 0.000 0.198 39 E C 1.416 177.933 176.600 -0.138 0.000 1.007 39 E CA 2.265 58.559 56.400 -0.176 0.000 0.845 39 E CB -1.193 28.433 29.700 -0.123 0.000 0.766 39 E HN 0.510 8.772 8.360 -0.164 0.000 0.507 40 E N -3.319 116.800 120.200 -0.136 0.000 2.479 40 E HA -0.074 4.275 4.350 -0.002 0.000 0.193 40 E C -0.534 175.985 176.600 -0.134 0.000 1.049 40 E CA -0.299 56.055 56.400 -0.077 0.000 0.870 40 E CB 0.463 30.121 29.700 -0.070 0.000 0.944 40 E HN -0.498 7.633 8.360 -0.167 0.129 0.492 41 Q N -1.673 117.930 119.800 -0.329 0.000 2.256 41 Q HA 0.067 4.066 4.340 -0.789 -0.132 0.254 41 Q C -0.825 175.131 176.000 -0.073 0.000 0.916 41 Q CA -0.145 55.262 55.803 -0.660 0.000 0.932 41 Q CB 1.662 29.675 28.738 -1.208 0.000 1.207 41 Q HN -0.793 7.049 8.270 -0.343 0.223 0.426 42 H N -2.798 116.318 119.070 0.076 0.000 2.918 42 H HA 0.667 5.560 4.556 0.379 -0.110 0.303 42 H C 0.178 175.776 175.328 0.450 0.000 1.380 42 H CA -1.359 54.858 56.048 0.281 0.000 1.134 42 H CB 1.788 31.630 29.762 0.133 0.000 1.842 42 H HN 0.095 8.571 8.280 -0.108 -0.261 0.533 43 C N -0.679 118.873 119.300 0.419 0.000 2.413 43 C HA -0.303 4.363 4.460 0.344 0.000 0.277 43 C C 1.764 176.863 174.990 0.181 0.000 1.265 43 C CA 4.241 63.443 59.018 0.307 0.000 1.752 43 C CB -1.729 26.168 27.740 0.261 0.000 1.998 43 C HN 0.416 8.911 8.230 0.442 0.000 0.489 44 A N 0.266 123.168 122.820 0.137 0.000 2.024 44 A HA -0.181 4.188 4.320 0.082 0.000 0.220 44 A C 0.609 178.191 177.584 -0.003 0.000 1.164 44 A CA 2.674 54.748 52.037 0.063 0.000 0.643 44 A CB -0.153 18.917 19.000 0.116 0.000 0.806 44 A HN -0.007 8.243 8.150 0.238 0.042 0.451 45 N N -6.084 112.598 118.700 -0.031 0.000 2.321 45 N HA 0.066 4.813 4.740 0.012 0.000 0.242 45 N C -1.665 173.895 175.510 0.084 0.000 1.141 45 N CA -1.097 51.988 53.050 0.058 0.000 0.864 45 N CB -0.453 38.076 38.487 0.070 0.000 1.100 45 N HN -0.468 7.827 8.380 -0.096 0.027 0.510 46 C N 0.521 119.804 119.300 -0.029 0.000 2.358 46 C HA 0.754 4.989 4.460 -0.758 -0.229 0.342 46 C C 1.281 176.074 174.990 -0.328 0.000 1.234 46 C CA -1.330 57.468 59.018 -0.368 0.000 1.969 46 C CB 1.907 29.522 27.740 -0.209 0.000 2.346 46 C HN -0.118 7.959 8.230 0.032 0.172 0.525 47 Q N 7.736 127.210 119.800 -0.543 0.000 2.234 47 Q HA -0.208 3.892 4.340 -0.401 0.000 0.206 47 Q C 0.089 175.762 176.000 -0.545 0.000 0.980 47 Q CA 2.168 57.628 55.803 -0.572 0.000 0.869 47 Q CB -0.162 28.096 28.738 -0.800 0.000 0.912 47 Q HN 0.538 8.390 8.270 -0.697 0.000 0.436 48 F N -4.314 115.548 119.950 -0.146 0.000 2.743 48 F HA -0.059 4.422 4.527 -0.076 0.000 0.297 48 F C 0.188 175.969 175.800 -0.032 0.000 1.131 48 F CA 0.322 58.272 58.000 -0.082 0.000 1.426 48 F CB 0.268 39.220 39.000 -0.080 0.000 1.116 48 F HN -0.974 7.081 8.300 -0.341 0.041 0.583 49 M N -0.095 119.555 119.600 0.083 0.000 2.240 49 M HA 0.069 4.764 4.480 0.131 -0.137 0.333 49 M C -0.759 175.578 176.300 0.062 0.000 1.110 49 M CA 0.794 56.150 55.300 0.093 0.000 1.173 49 M CB 1.361 34.007 32.600 0.077 0.000 1.458 49 M HN -0.796 7.351 8.290 0.010 0.149 0.458 50 Q N 3.001 122.843 119.800 0.071 0.000 2.413 50 Q HA 0.297 4.661 4.340 0.040 0.000 0.258 50 Q C -0.781 175.249 176.000 0.050 0.000 1.037 50 Q CA -1.135 54.701 55.803 0.055 0.000 0.764 50 Q CB 1.260 30.036 28.738 0.063 0.000 1.217 50 Q HN 0.251 8.461 8.270 0.088 0.112 0.490 51 A N 4.668 127.510 122.820 0.035 0.000 2.121 51 A HA -0.193 4.152 4.320 0.042 0.000 0.218 51 A C -0.037 177.569 177.584 0.036 0.000 1.154 51 A CA 2.084 54.142 52.037 0.035 0.000 0.679 51 A CB -0.185 18.828 19.000 0.022 0.000 0.795 51 A HN 0.450 8.616 8.150 0.026 0.000 0.458 52 N N -3.861 114.860 118.700 0.034 0.000 2.270 52 N HA -0.041 4.718 4.740 0.031 0.000 0.198 52 N C -0.740 174.793 175.510 0.038 0.000 1.117 52 N CA -0.073 52.996 53.050 0.032 0.000 0.845 52 N CB 0.267 38.768 38.487 0.024 0.000 0.980 52 N HN -0.301 8.048 8.380 0.032 0.050 0.486 53 V N 0.151 120.094 119.914 0.049 0.000 2.495 53 V HA 0.243 4.391 4.120 0.048 0.000 0.298 53 V C -0.607 175.530 176.094 0.073 0.000 1.031 53 V CA -0.968 61.365 62.300 0.055 0.000 0.871 53 V CB 1.712 33.570 31.823 0.058 0.000 0.988 53 V HN -0.917 7.230 8.190 0.052 0.074 0.432 54 G N 7.213 116.057 108.800 0.073 0.000 2.545 54 G HA2 -0.217 3.798 3.960 0.092 0.000 0.216 54 G HA3 -0.217 4.002 3.960 0.129 -0.182 0.216 54 G C -1.739 173.220 174.900 0.099 0.000 1.314 54 G CA -0.191 44.969 45.100 0.100 0.000 0.906 54 G HN 0.098 8.424 8.290 0.060 0.000 0.563 55 E N 1.125 121.407 120.200 0.138 0.000 2.354 55 E HA 0.246 4.652 4.350 0.094 0.000 0.283 55 E C -0.479 176.215 176.600 0.156 0.000 0.938 55 E CA -0.652 55.821 56.400 0.122 0.000 0.777 55 E CB 3.018 32.780 29.700 0.104 0.000 1.222 55 E HN -0.020 8.450 8.360 0.183 0.000 0.423 56 G N 6.742 115.604 108.800 0.104 0.000 2.591 56 G HA2 -0.340 3.656 3.960 0.060 0.000 0.298 56 G HA3 -0.340 3.688 3.960 0.112 0.000 0.298 56 G C -0.959 173.964 174.900 0.038 0.000 1.195 56 G CA 0.752 45.903 45.100 0.085 0.000 0.989 56 G HN 0.359 8.699 8.290 0.083 0.000 0.551 57 D N 3.537 123.911 120.400 -0.044 0.000 2.349 57 D HA 0.002 4.546 4.640 -0.159 0.000 0.224 57 D C -0.815 175.261 176.300 -0.374 0.000 1.029 57 D CA 1.324 55.172 54.000 -0.254 0.000 0.879 57 D CB 0.066 40.603 40.800 -0.440 0.000 0.906 57 D HN 0.165 8.534 8.370 -0.002 0.000 0.528 58 W N -0.710 120.617 121.300 0.046 0.000 2.296 58 W HA 0.603 5.512 4.660 0.053 -0.217 0.316 58 W C -1.331 175.212 176.519 0.039 0.000 1.022 58 W CA -1.474 55.898 57.345 0.044 0.000 1.324 58 W CB 1.290 30.769 29.460 0.032 0.000 1.227 58 W HN -0.438 7.778 8.180 0.188 0.076 0.409 59 K N 1.857 122.392 120.400 0.225 0.000 2.395 59 K HA 1.012 5.638 4.320 0.135 -0.225 0.247 59 K C -0.320 176.360 176.600 0.134 0.000 0.973 59 K CA -2.893 53.480 56.287 0.143 0.000 0.828 59 K CB 4.580 37.139 32.500 0.098 0.000 1.272 59 K HN 0.352 8.742 8.250 0.234 0.000 0.439 60 G N -1.870 106.993 108.800 0.106 0.000 2.569 60 G HA2 0.014 4.033 3.960 0.099 0.000 0.249 60 G HA3 0.014 4.026 3.960 0.088 0.000 0.249 60 G C -2.066 172.902 174.900 0.113 0.000 1.216 60 G CA -0.705 44.454 45.100 0.099 0.000 0.845 60 G HN -0.193 8.155 8.290 0.096 0.000 0.568 61 C N 2.972 122.350 119.300 0.130 0.000 2.431 61 C HA 0.674 5.428 4.460 0.171 -0.191 0.321 61 C C 1.269 176.343 174.990 0.141 0.000 1.202 61 C CA -1.629 57.492 59.018 0.172 0.000 1.398 61 C CB 1.339 29.229 27.740 0.250 0.000 2.047 61 C HN 0.525 8.831 8.230 0.125 0.000 0.465 62 Q N 7.973 127.845 119.800 0.119 0.000 2.156 62 Q HA -0.451 3.915 4.340 0.043 0.000 0.211 62 Q C 1.002 176.937 176.000 -0.109 0.000 0.995 62 Q CA 3.172 58.999 55.803 0.039 0.000 0.877 62 Q CB 0.067 28.889 28.738 0.140 0.000 0.920 62 Q HN 0.689 9.066 8.270 0.177 0.000 0.416 63 L N -4.276 116.832 121.223 -0.193 0.000 2.492 63 L HA -0.100 3.980 4.340 -0.433 0.000 0.223 63 L C 0.162 176.694 176.870 -0.562 0.000 1.132 63 L CA 0.771 55.340 54.840 -0.450 0.000 0.850 63 L CB 0.816 42.486 42.059 -0.649 0.000 0.966 63 L HN -0.755 7.372 8.230 -0.121 0.030 0.454 64 F N -2.260 117.615 119.950 -0.125 0.000 2.471 64 F HA 0.422 4.881 4.527 -0.112 0.000 0.318 64 F C -2.030 173.726 175.800 -0.073 0.000 1.308 64 F CA -3.270 54.663 58.000 -0.112 0.000 1.162 64 F CB 0.181 39.092 39.000 -0.148 0.000 1.383 64 F HN -0.415 7.703 8.300 0.072 0.225 0.552 65 P HA 0.008 4.448 4.420 0.033 0.000 0.268 65 P C 0.628 177.950 177.300 0.038 0.000 1.204 65 P CA 0.792 63.907 63.100 0.024 0.000 0.768 65 P CB 0.119 31.810 31.700 -0.016 0.000 0.842 66 G N 2.683 111.504 108.800 0.034 0.000 2.225 66 G HA2 -0.458 3.514 3.960 0.019 0.000 0.254 66 G HA3 -0.458 3.514 3.960 0.019 0.000 0.254 66 G C -0.555 174.361 174.900 0.027 0.000 0.988 66 G CA 0.503 45.618 45.100 0.025 0.000 0.625 66 G HN 0.321 8.631 8.290 0.035 0.000 0.527 67 K N -0.103 120.326 120.400 0.047 0.000 2.267 67 K HA 0.628 5.106 4.320 -0.000 -0.158 0.236 67 K C -1.233 175.383 176.600 0.026 0.000 1.030 67 K CA -2.090 54.210 56.287 0.021 0.000 0.930 67 K CB 2.258 34.764 32.500 0.010 0.000 1.182 67 K HN -0.542 7.668 8.250 0.071 0.083 0.474 68 L N -2.478 118.754 121.223 0.015 0.000 2.381 68 L HA 0.657 5.437 4.340 0.102 -0.379 0.268 68 L C -0.822 176.120 176.870 0.121 0.000 0.997 68 L CA -1.306 53.594 54.840 0.099 0.000 0.818 68 L CB 3.169 45.327 42.059 0.164 0.000 1.310 68 L HN -0.275 7.944 8.230 -0.019 0.000 0.416 69 I N -3.388 117.271 120.570 0.149 0.000 3.062 69 I HA 0.545 4.839 4.170 0.206 0.000 0.316 69 I C -1.858 174.438 176.117 0.299 0.000 1.041 69 I CA -3.444 57.968 61.300 0.187 0.000 1.069 69 I CB 2.253 40.274 38.000 0.035 0.000 1.300 69 I HN 0.705 8.998 8.210 0.138 0.000 0.518 70 N N 0.534 119.325 118.700 0.151 0.000 2.456 70 N HA 0.429 5.036 4.740 -0.552 -0.198 0.288 70 N C 2.092 177.550 175.510 -0.086 0.000 1.059 70 N CA -1.342 51.518 53.050 -0.317 0.000 0.946 70 N CB 2.540 40.649 38.487 -0.629 0.000 1.150 70 N HN -0.443 8.131 8.380 0.322 0.000 0.479 71 V N 1.876 121.721 119.914 -0.115 0.000 2.688 71 V HA -0.246 3.933 4.120 0.098 0.000 0.256 71 V C 0.105 176.280 176.094 0.135 0.000 1.084 71 V CA 2.863 65.186 62.300 0.040 0.000 1.103 71 V CB -0.959 30.878 31.823 0.023 0.000 0.688 71 V HN 0.541 8.597 8.190 -0.224 0.000 0.480 72 N N -0.255 118.439 118.700 -0.011 0.000 2.314 72 N HA 0.170 4.900 4.740 -0.017 0.000 0.200 72 N C -0.117 175.395 175.510 0.004 0.000 1.135 72 N CA -0.046 52.978 53.050 -0.042 0.000 0.835 72 N CB 0.492 38.882 38.487 -0.162 0.000 0.989 72 N HN -0.067 8.522 8.380 -0.126 -0.284 0.478 73 G N -1.274 107.575 108.800 0.082 0.000 2.532 73 G HA2 0.486 4.535 3.960 -0.020 0.000 0.291 73 G HA3 0.486 4.502 3.960 0.039 -0.033 0.291 73 G C -2.824 172.250 174.900 0.291 0.000 1.349 73 G CA -0.942 44.203 45.100 0.075 0.000 1.038 73 G HN -0.177 7.997 8.290 0.104 0.179 0.518 74 W N -2.754 118.556 121.300 0.017 0.000 3.275 74 W HA 0.252 5.077 4.660 0.275 0.000 0.306 74 W C -3.054 173.591 176.519 0.210 0.000 1.259 74 W CA 0.161 57.598 57.345 0.153 0.000 1.194 74 W CB 3.425 32.916 29.460 0.051 0.000 1.375 74 W HN -0.063 8.160 8.180 0.071 0.000 0.564 75 C N -0.970 117.983 119.300 -0.578 0.000 3.323 75 C HA 0.650 4.999 4.460 -0.438 -0.152 0.324 75 C C -0.945 173.083 174.990 -1.603 0.000 1.428 75 C CA -2.423 56.180 59.018 -0.693 0.000 1.368 75 C CB 4.338 32.099 27.740 0.035 0.000 1.731 75 C HN 0.167 7.919 8.230 -0.797 0.000 0.455 76 A N -1.259 121.043 122.820 -0.863 0.000 2.168 76 A HA -0.142 3.801 4.320 -0.629 0.000 0.215 76 A C -0.088 177.389 177.584 -0.179 0.000 1.152 76 A CA 1.988 53.751 52.037 -0.457 0.000 0.716 76 A CB -0.214 18.786 19.000 -0.001 0.000 0.794 76 A HN 0.311 8.195 8.150 -0.444 0.000 0.465 77 S N -1.722 113.874 115.700 -0.173 0.000 2.593 77 S HA 0.028 4.493 4.470 -0.007 0.000 0.217 77 S C 0.042 174.671 174.600 0.048 0.000 0.966 77 S CA 0.244 58.414 58.200 -0.050 0.000 0.914 77 S CB -0.367 62.750 63.200 -0.140 0.000 0.776 77 S HN -0.763 7.372 8.310 -0.219 0.043 0.523 78 W N 3.457 124.639 121.300 -0.196 0.000 2.409 78 W HA -0.416 4.230 4.660 -0.023 0.000 0.338 78 W C -1.470 175.084 176.519 0.058 0.000 1.273 78 W CA 1.968 59.266 57.345 -0.078 0.000 1.299 78 W CB 0.469 29.841 29.460 -0.147 0.000 1.192 78 W HN -0.629 7.396 8.180 -0.124 0.081 0.565 79 T N 8.189 122.122 114.554 -1.035 0.000 2.952 79 T HA 0.239 4.180 4.350 -0.681 0.000 0.305 79 T C -1.421 172.424 174.700 -1.426 0.000 1.064 79 T CA -0.764 60.775 62.100 -0.934 0.000 1.008 79 T CB 3.419 72.003 68.868 -0.474 0.000 1.078 79 T HN -0.448 7.024 8.240 -1.280 0.000 0.459 80 L N 6.250 126.803 121.223 -1.117 0.000 2.525 80 L HA -0.089 3.917 4.340 -0.762 -0.123 0.278 80 L C -0.493 176.100 176.870 -0.462 0.000 1.218 80 L CA 1.047 55.484 54.840 -0.673 0.000 0.878 80 L CB 0.857 42.808 42.059 -0.181 0.000 1.127 80 L HN 0.656 8.409 8.230 -0.796 0.000 0.492 81 K N 7.139 127.349 120.400 -0.317 0.000 2.294 81 K HA -0.189 4.113 4.320 -0.292 -0.157 0.288 81 K C -0.321 176.188 176.600 -0.151 0.000 1.072 81 K CA 0.058 56.208 56.287 -0.229 0.000 0.960 81 K CB -0.572 31.842 32.500 -0.143 0.000 1.043 81 K HN -0.097 7.999 8.250 -0.258 0.000 0.455 82 A N 6.590 129.308 122.820 -0.169 0.000 2.343 82 A HA 0.296 4.563 4.320 -0.087 0.000 0.223 82 A C -0.353 177.173 177.584 -0.096 0.000 1.214 82 A CA -0.199 51.768 52.037 -0.115 0.000 0.900 82 A CB 0.776 19.705 19.000 -0.119 0.000 0.942 82 A HN 0.617 8.925 8.150 -0.217 -0.289 0.507 83 G N 0.000 108.733 108.800 -0.111 0.000 5.446 83 G HA2 0.000 nan 3.960 nan 0.000 0.244 83 G HA3 0.000 nan 3.960 nan 0.000 0.244 83 G CA 0.000 45.049 45.100 -0.086 0.000 0.502 83 G HN 0.000 8.419 8.290 -0.139 -0.212 0.925