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 1wh3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGIQV FVKNPDGGSY AYAINPNSFI LGLKQQIEDQ QGLPKKQQQL DATA SEQUENCE EFQGQVLQDW LGLGIYGIQD SDTLILSKKK GSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.890 174.900 -0.017 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 2 S N -0.628 115.060 115.700 -0.020 0.000 2.651 2 S HA 0.888 5.343 4.470 -0.025 0.000 0.279 2 S C -1.223 173.362 174.600 -0.024 0.000 1.148 2 S CA -0.426 57.757 58.200 -0.029 0.000 0.837 2 S CB 2.483 65.656 63.200 -0.046 0.000 1.138 2 S HN 0.551 8.852 8.310 -0.014 0.000 0.478 3 S N -0.595 115.090 115.700 -0.025 0.000 2.611 3 S HA 0.343 4.798 4.470 -0.026 0.000 0.268 3 S C -2.014 172.572 174.600 -0.023 0.000 1.156 3 S CA 0.152 58.339 58.200 -0.022 0.000 0.817 3 S CB 0.856 64.048 63.200 -0.012 0.000 1.122 3 S HN 0.375 8.670 8.310 -0.026 0.000 0.466 4 G N 1.331 110.118 108.800 -0.022 0.000 1.984 4 G HA2 0.081 4.030 3.960 -0.018 0.000 0.313 4 G HA3 0.081 4.027 3.960 -0.024 0.000 0.313 4 G C -0.996 173.892 174.900 -0.020 0.000 1.632 4 G CA 0.425 45.512 45.100 -0.021 0.000 0.963 4 G HN -0.112 8.165 8.290 -0.020 0.000 0.595 5 S N 1.079 116.770 115.700 -0.015 0.000 2.402 5 S HA -0.177 4.286 4.470 -0.012 0.000 0.233 5 S C 0.255 174.845 174.600 -0.017 0.000 1.030 5 S CA 1.350 59.542 58.200 -0.014 0.000 1.003 5 S CB 0.458 63.652 63.200 -0.011 0.000 0.813 5 S HN -0.121 8.180 8.310 -0.014 0.000 0.477 6 S N 1.257 116.945 115.700 -0.020 0.000 2.489 6 S HA 0.116 4.572 4.470 -0.023 0.000 0.291 6 S C -0.847 173.735 174.600 -0.029 0.000 1.151 6 S CA -0.029 58.157 58.200 -0.023 0.000 1.082 6 S CB 0.417 63.604 63.200 -0.023 0.000 1.019 6 S HN -0.592 7.684 8.310 -0.019 0.022 0.492 7 G N 2.839 111.619 108.800 -0.033 0.000 2.619 7 G HA2 -0.226 3.708 3.960 -0.045 0.000 0.686 7 G HA3 -0.226 3.711 3.960 -0.039 0.000 0.686 7 G C -1.725 173.149 174.900 -0.044 0.000 1.256 7 G CA -0.654 44.422 45.100 -0.040 0.000 0.826 7 G HN -0.067 8.204 8.290 -0.032 0.000 0.619 8 I N -4.904 115.634 120.570 -0.053 0.000 2.648 8 I HA 0.473 4.610 4.170 -0.055 0.000 0.304 8 I C -1.875 174.189 176.117 -0.088 0.000 1.009 8 I CA -1.691 59.570 61.300 -0.064 0.000 1.114 8 I CB 2.944 40.905 38.000 -0.064 0.000 1.293 8 I HN -0.262 7.915 8.210 -0.055 0.000 0.449 9 Q N 4.543 124.269 119.800 -0.123 0.000 2.348 9 Q HA 0.785 5.216 4.340 -0.173 -0.194 0.265 9 Q C -0.686 175.116 176.000 -0.330 0.000 0.998 9 Q CA -1.727 53.947 55.803 -0.215 0.000 0.831 9 Q CB 1.605 30.196 28.738 -0.245 0.000 1.251 9 Q HN 0.273 8.481 8.270 -0.103 0.000 0.456 10 V N 0.053 119.788 119.914 -0.298 0.000 2.667 10 V HA 0.618 4.690 4.120 -0.257 -0.106 0.308 10 V C -1.906 173.995 176.094 -0.322 0.000 1.048 10 V CA -2.526 59.613 62.300 -0.269 0.000 0.928 10 V CB 2.653 34.397 31.823 -0.131 0.000 1.004 10 V HN -0.020 8.053 8.190 -0.195 0.000 0.444 11 F N 3.086 123.067 119.950 0.051 0.000 2.385 11 F HA 0.280 5.030 4.527 0.121 -0.151 0.360 11 F C -0.528 175.302 175.800 0.051 0.000 1.122 11 F CA -1.405 56.637 58.000 0.070 0.000 1.090 11 F CB 1.120 40.139 39.000 0.033 0.000 1.150 11 F HN 0.417 8.801 8.300 0.140 0.000 0.472 12 V N 5.195 125.255 119.914 0.245 0.000 2.320 12 V HA 0.017 4.297 4.120 0.061 -0.124 0.265 12 V C -0.714 175.399 176.094 0.033 0.000 1.048 12 V CA -0.028 62.342 62.300 0.117 0.000 0.865 12 V CB 0.177 32.054 31.823 0.090 0.000 1.043 12 V HN 0.633 9.030 8.190 0.345 0.000 0.474 13 K N 9.496 129.901 120.400 0.008 0.000 2.310 13 K HA 0.270 4.723 4.320 -0.124 -0.207 0.290 13 K C -1.007 175.557 176.600 -0.060 0.000 1.077 13 K CA -0.929 55.325 56.287 -0.056 0.000 0.922 13 K CB 0.754 33.239 32.500 -0.025 0.000 1.057 13 K HN 0.569 8.843 8.250 0.039 0.000 0.479 14 N N 7.191 125.826 118.700 -0.108 0.000 2.503 14 N HA 0.101 4.837 4.740 -0.008 0.000 0.267 14 N C -0.530 174.964 175.510 -0.027 0.000 1.214 14 N CA -2.446 50.580 53.050 -0.041 0.000 0.959 14 N CB -1.101 37.377 38.487 -0.015 0.000 1.142 14 N HN 0.134 8.384 8.380 -0.217 0.000 0.455 15 P HA -0.058 4.358 4.420 -0.007 0.000 0.239 15 P C -0.902 176.399 177.300 0.002 0.000 1.184 15 P CA 1.603 64.702 63.100 -0.001 0.000 0.760 15 P CB -0.048 31.656 31.700 0.007 0.000 0.884 16 D N -0.942 119.461 120.400 0.006 0.000 2.214 16 D HA -0.040 4.609 4.640 0.015 0.000 0.217 16 D C 0.549 176.849 176.300 0.000 0.000 0.973 16 D CA 0.571 54.579 54.000 0.013 0.000 0.880 16 D CB 1.053 41.875 40.800 0.036 0.000 1.031 16 D HN -0.281 7.980 8.370 0.004 0.111 0.468 17 G N -3.007 105.783 108.800 -0.017 0.000 3.181 17 G HA2 -0.076 3.865 3.960 -0.032 0.000 0.230 17 G HA3 -0.076 3.877 3.960 -0.012 0.000 0.230 17 G C -1.416 173.455 174.900 -0.048 0.000 2.154 17 G CA -0.092 44.992 45.100 -0.026 0.000 1.020 17 G HN -0.599 7.920 8.290 -0.028 -0.246 0.494 18 G N -1.491 107.246 108.800 -0.106 0.000 2.550 18 G HA2 0.126 4.014 3.960 -0.120 0.000 0.293 18 G HA3 0.126 3.978 3.960 -0.179 0.000 0.293 18 G C -3.458 171.236 174.900 -0.344 0.000 1.402 18 G CA 0.200 45.190 45.100 -0.183 0.000 0.784 18 G HN 0.052 8.505 8.290 -0.112 -0.231 0.482 19 S N -1.038 114.413 115.700 -0.416 0.000 2.536 19 S HA 0.669 5.111 4.470 -0.455 -0.244 0.271 19 S C -1.334 173.084 174.600 -0.304 0.000 1.134 19 S CA -1.325 56.656 58.200 -0.365 0.000 0.897 19 S CB 2.274 65.431 63.200 -0.072 0.000 1.094 19 S HN -0.073 8.058 8.310 -0.298 0.000 0.473 20 Y N 3.508 123.942 120.300 0.224 0.000 2.376 20 Y HA 0.162 4.776 4.550 0.106 0.000 0.340 20 Y C -1.095 174.901 175.900 0.159 0.000 0.965 20 Y CA -1.968 56.221 58.100 0.148 0.000 1.078 20 Y CB 2.659 41.156 38.460 0.062 0.000 1.193 20 Y HN -0.058 8.200 8.280 -0.038 0.000 0.452 21 A N 4.745 127.669 122.820 0.174 0.000 2.395 21 A HA 0.175 4.559 4.320 -0.200 -0.184 0.286 21 A C -1.448 176.051 177.584 -0.142 0.000 1.193 21 A CA -0.227 51.764 52.037 -0.077 0.000 0.852 21 A CB -0.064 18.848 19.000 -0.147 0.000 1.118 21 A HN 0.406 8.674 8.150 0.198 0.000 0.524 22 Y N 5.175 125.405 120.300 -0.117 0.000 2.419 22 Y HA 0.014 4.539 4.550 -0.042 0.000 0.328 22 Y C -1.520 174.312 175.900 -0.113 0.000 1.162 22 Y CA 0.170 58.225 58.100 -0.076 0.000 1.174 22 Y CB 3.300 41.735 38.460 -0.042 0.000 1.228 22 Y HN 0.469 8.826 8.280 0.128 0.000 0.473 23 A N 1.603 124.463 122.820 0.067 0.000 2.304 23 A HA 0.563 5.009 4.320 -0.029 -0.143 0.314 23 A C -1.849 175.749 177.584 0.022 0.000 1.187 23 A CA -1.214 50.825 52.037 0.004 0.000 0.810 23 A CB 1.928 20.912 19.000 -0.027 0.000 1.183 23 A HN 0.485 8.692 8.150 0.095 0.000 0.487 24 I N 2.623 123.188 120.570 -0.009 0.000 2.787 24 I HA 0.232 4.395 4.170 -0.011 0.000 0.294 24 I C -2.448 173.642 176.117 -0.044 0.000 1.365 24 I CA -0.896 60.393 61.300 -0.018 0.000 1.029 24 I CB 4.338 42.329 38.000 -0.015 0.000 1.313 24 I HN -0.047 8.146 8.210 -0.028 0.000 0.431 25 N N 8.424 127.093 118.700 -0.052 0.000 2.454 25 N HA 0.102 4.807 4.740 -0.058 0.000 0.254 25 N C -1.177 174.283 175.510 -0.082 0.000 1.228 25 N CA -0.102 52.908 53.050 -0.067 0.000 0.900 25 N CB -0.191 38.249 38.487 -0.077 0.000 1.089 25 N HN 0.224 8.577 8.380 -0.046 0.000 0.449 26 P HA -0.110 4.266 4.420 -0.074 0.000 0.223 26 P C -0.835 176.407 177.300 -0.097 0.000 1.151 26 P CA 1.679 64.733 63.100 -0.076 0.000 0.787 26 P CB 0.801 32.466 31.700 -0.058 0.000 0.788 27 N N -5.601 113.025 118.700 -0.123 0.000 2.415 27 N HA -0.126 4.528 4.740 -0.143 0.000 0.176 27 N C 0.474 175.796 175.510 -0.314 0.000 1.042 27 N CA 0.586 53.532 53.050 -0.172 0.000 0.902 27 N CB -0.839 37.559 38.487 -0.148 0.000 0.986 27 N HN -0.054 8.218 8.380 -0.111 0.042 0.447 28 S N 0.608 116.135 115.700 -0.288 0.000 2.592 28 S HA -0.114 3.993 4.470 -0.606 0.000 0.256 28 S C -0.922 173.433 174.600 -0.409 0.000 1.369 28 S CA 0.729 58.690 58.200 -0.398 0.000 0.984 28 S CB 1.026 64.119 63.200 -0.180 0.000 0.919 28 S HN -0.865 7.187 8.310 -0.192 0.142 0.576 29 F N -1.485 118.464 119.950 -0.002 0.000 2.379 29 F HA 0.038 4.559 4.527 -0.010 0.000 0.332 29 F C 1.165 176.956 175.800 -0.014 0.000 1.096 29 F CA -0.431 57.568 58.000 -0.002 0.000 1.105 29 F CB 0.472 39.485 39.000 0.022 0.000 1.189 29 F HN 0.041 8.203 8.300 -0.230 0.000 0.515 30 I N 1.845 122.517 120.570 0.169 0.000 2.087 30 I HA -0.502 3.681 4.170 0.022 0.000 0.240 30 I C 2.001 178.152 176.117 0.057 0.000 1.054 30 I CA 3.408 64.747 61.300 0.065 0.000 1.311 30 I CB -0.575 37.448 38.000 0.038 0.000 1.024 30 I HN 0.084 8.412 8.210 0.197 0.000 0.402 31 L N -1.156 120.118 121.223 0.086 0.000 2.064 31 L HA -0.375 3.985 4.340 0.033 0.000 0.216 31 L C 1.573 178.479 176.870 0.059 0.000 1.077 31 L CA 3.463 58.341 54.840 0.063 0.000 0.766 31 L CB -0.699 41.403 42.059 0.073 0.000 0.890 31 L HN -0.365 7.930 8.230 0.109 0.000 0.435 32 G N -2.556 106.305 108.800 0.101 0.000 2.513 32 G HA2 -0.451 3.557 3.960 0.080 0.000 0.219 32 G HA3 -0.451 3.601 3.960 0.087 -0.040 0.219 32 G C 1.188 176.104 174.900 0.027 0.000 1.160 32 G CA 2.273 47.419 45.100 0.076 0.000 0.767 32 G HN -0.344 7.945 8.290 0.164 0.099 0.571 33 L N 1.422 122.643 121.223 -0.003 0.000 2.017 33 L HA -0.267 4.053 4.340 -0.034 0.000 0.208 33 L C 1.714 178.520 176.870 -0.106 0.000 1.073 33 L CA 2.659 57.463 54.840 -0.060 0.000 0.745 33 L CB -0.221 41.779 42.059 -0.097 0.000 0.894 33 L HN -0.175 7.969 8.230 0.008 0.091 0.432 34 K N -1.467 118.884 120.400 -0.081 0.000 2.034 34 K HA -0.427 3.910 4.320 -0.133 -0.097 0.214 34 K C 2.742 179.313 176.600 -0.049 0.000 1.051 34 K CA 3.308 59.546 56.287 -0.082 0.000 0.931 34 K CB -0.566 31.911 32.500 -0.039 0.000 0.715 34 K HN -0.733 7.485 8.250 -0.052 0.000 0.446 35 Q N -1.214 118.581 119.800 -0.009 0.000 2.082 35 Q HA -0.483 3.866 4.340 0.015 0.000 0.211 35 Q C 2.248 178.265 176.000 0.028 0.000 1.002 35 Q CA 3.525 59.337 55.803 0.015 0.000 0.868 35 Q CB -0.604 28.152 28.738 0.030 0.000 0.931 35 Q HN -0.129 8.141 8.270 -0.000 0.000 0.414 36 Q N -2.316 117.508 119.800 0.040 0.000 2.197 36 Q HA -0.293 4.114 4.340 0.112 0.000 0.207 36 Q C 2.864 178.965 176.000 0.168 0.000 0.984 36 Q CA 2.887 58.762 55.803 0.120 0.000 0.869 36 Q CB -0.399 28.458 28.738 0.198 0.000 0.906 36 Q HN -0.306 7.980 8.270 0.022 -0.003 0.426 37 I N -3.040 117.541 120.570 0.018 0.000 2.761 37 I HA -0.251 4.041 4.170 0.203 0.000 0.261 37 I C 1.993 178.146 176.117 0.060 0.000 1.198 37 I CA 2.603 63.918 61.300 0.024 0.000 1.482 37 I CB 0.043 37.947 38.000 -0.161 0.000 1.100 37 I HN 0.237 8.260 8.210 -0.073 0.144 0.445 38 E N 1.720 121.941 120.200 0.035 0.000 2.230 38 E HA -0.185 4.378 4.350 0.033 -0.193 0.192 38 E C 1.372 177.996 176.600 0.040 0.000 0.987 38 E CA 2.637 59.057 56.400 0.033 0.000 0.841 38 E CB 0.136 29.849 29.700 0.021 0.000 0.783 38 E HN -0.124 8.084 8.360 0.021 0.164 0.481 39 D N -1.592 118.837 120.400 0.049 0.000 2.327 39 D HA -0.053 4.606 4.640 0.030 0.000 0.205 39 D C 1.876 178.201 176.300 0.041 0.000 0.989 39 D CA 2.333 56.357 54.000 0.041 0.000 0.873 39 D CB 0.411 41.234 40.800 0.039 0.000 0.955 39 D HN -0.143 8.262 8.370 0.058 0.000 0.515 40 Q N -1.446 118.395 119.800 0.069 0.000 2.200 40 Q HA 0.032 4.378 4.340 0.010 0.000 0.197 40 Q C 1.573 177.592 176.000 0.030 0.000 0.953 40 Q CA 1.949 57.781 55.803 0.048 0.000 0.851 40 Q CB 0.485 29.282 28.738 0.098 0.000 0.938 40 Q HN -0.454 7.875 8.270 0.099 0.000 0.488 41 Q N -2.628 117.215 119.800 0.072 0.000 2.302 41 Q HA 0.025 4.387 4.340 0.038 0.000 0.202 41 Q C 0.999 177.026 176.000 0.046 0.000 0.936 41 Q CA 0.330 56.173 55.803 0.066 0.000 0.886 41 Q CB 1.174 29.983 28.738 0.119 0.000 0.986 41 Q HN -0.140 8.076 8.270 0.104 0.116 0.487 42 G N -2.075 106.750 108.800 0.041 0.000 2.195 42 G HA2 -0.393 3.701 3.960 0.026 0.000 0.246 42 G HA3 -0.393 3.582 3.960 0.026 0.000 0.246 42 G C -0.731 174.187 174.900 0.030 0.000 0.984 42 G CA -0.067 45.051 45.100 0.030 0.000 0.633 42 G HN -0.453 7.772 8.290 0.048 0.094 0.525 43 L N 2.257 123.502 121.223 0.037 0.000 2.416 43 L HA 0.312 4.669 4.340 0.028 0.000 0.272 43 L C -1.605 175.279 176.870 0.023 0.000 1.161 43 L CA -2.767 52.092 54.840 0.031 0.000 0.845 43 L CB 0.832 42.913 42.059 0.037 0.000 1.119 43 L HN -0.378 7.796 8.230 0.047 0.084 0.464 44 P HA 0.106 4.536 4.420 0.016 0.000 0.271 44 P C 0.369 177.677 177.300 0.012 0.000 1.216 44 P CA -0.679 62.431 63.100 0.016 0.000 0.771 44 P CB 0.937 32.646 31.700 0.015 0.000 0.864 45 K N 5.550 125.956 120.400 0.011 0.000 2.020 45 K HA -0.482 3.838 4.320 0.000 0.000 0.212 45 K C 1.111 177.717 176.600 0.009 0.000 1.050 45 K CA 3.936 60.227 56.287 0.007 0.000 0.929 45 K CB -0.451 32.055 32.500 0.010 0.000 0.714 45 K HN -0.335 8.115 8.250 0.013 -0.192 0.443 46 K N -4.966 115.442 120.400 0.013 0.000 2.189 46 K HA -0.406 3.924 4.320 0.018 0.000 0.207 46 K C 1.698 178.306 176.600 0.013 0.000 1.046 46 K CA 2.480 58.776 56.287 0.015 0.000 0.928 46 K CB -0.830 31.679 32.500 0.015 0.000 0.720 46 K HN 0.048 8.306 8.250 0.014 0.000 0.458 47 Q N -2.410 117.397 119.800 0.011 0.000 2.063 47 Q HA -0.106 4.240 4.340 0.011 0.000 0.194 47 Q C 1.510 177.514 176.000 0.007 0.000 0.974 47 Q CA 1.062 56.871 55.803 0.010 0.000 0.827 47 Q CB 0.522 29.267 28.738 0.012 0.000 0.902 47 Q HN -0.540 7.585 8.270 0.011 0.152 0.462 48 Q N 0.576 120.378 119.800 0.005 0.000 2.264 48 Q HA -0.219 4.121 4.340 0.000 0.000 0.296 48 Q C -1.055 174.939 176.000 -0.010 0.000 1.103 48 Q CA 0.754 56.555 55.803 -0.003 0.000 0.967 48 Q CB -0.183 28.549 28.738 -0.010 0.000 1.090 48 Q HN -0.403 7.871 8.270 0.007 0.000 0.379 49 Q N 6.254 126.047 119.800 -0.011 0.000 2.303 49 Q HA 0.258 4.588 4.340 -0.017 0.000 0.267 49 Q C -2.059 173.928 176.000 -0.022 0.000 1.011 49 Q CA -1.298 54.496 55.803 -0.015 0.000 0.740 49 Q CB 2.474 31.208 28.738 -0.006 0.000 1.250 49 Q HN -0.180 8.086 8.270 -0.008 0.000 0.458 50 L N 8.257 129.459 121.223 -0.036 0.000 2.276 50 L HA 0.713 5.307 4.340 -0.026 -0.270 0.286 50 L C -0.802 176.046 176.870 -0.037 0.000 1.061 50 L CA -0.976 53.840 54.840 -0.040 0.000 0.807 50 L CB 0.898 42.916 42.059 -0.068 0.000 1.177 50 L HN 0.512 8.717 8.230 -0.041 0.000 0.429 51 E N 2.772 122.968 120.200 -0.006 0.000 2.199 51 E HA 0.597 5.089 4.350 -0.033 -0.162 0.269 51 E C -1.915 174.741 176.600 0.093 0.000 0.899 51 E CA -1.970 54.431 56.400 0.002 0.000 0.772 51 E CB 4.200 33.894 29.700 -0.010 0.000 1.155 51 E HN -0.330 8.033 8.360 0.006 0.000 0.408 52 F N 4.210 124.068 119.950 -0.153 0.000 2.540 52 F HA 0.399 4.869 4.527 -0.095 0.000 0.317 52 F C -0.589 175.143 175.800 -0.114 0.000 1.104 52 F CA -1.485 56.434 58.000 -0.136 0.000 0.913 52 F CB 3.513 42.404 39.000 -0.182 0.000 1.170 52 F HN 0.365 8.683 8.300 0.030 0.000 0.450 53 Q N 4.279 123.708 119.800 -0.619 0.000 2.405 53 Q HA -0.435 3.654 4.340 -0.420 0.000 0.265 53 Q C -0.181 175.690 176.000 -0.214 0.000 1.096 53 Q CA 0.987 56.511 55.803 -0.464 0.000 0.982 53 Q CB -1.589 26.827 28.738 -0.537 0.000 1.426 53 Q HN 0.943 8.727 8.270 -0.809 0.000 0.527 54 G N -3.922 104.793 108.800 -0.142 0.000 2.248 54 G HA2 -0.395 3.883 3.960 -0.063 0.000 0.252 54 G HA3 -0.395 3.519 3.960 -0.077 0.000 0.252 54 G C -1.814 173.048 174.900 -0.063 0.000 1.085 54 G CA -0.229 44.822 45.100 -0.082 0.000 0.845 54 G HN 0.294 8.446 8.290 -0.138 0.055 0.494 55 Q N -2.091 117.666 119.800 -0.073 0.000 2.315 55 Q HA 0.303 4.618 4.340 -0.041 0.000 0.273 55 Q C -2.016 173.913 176.000 -0.119 0.000 1.053 55 Q CA -1.587 54.168 55.803 -0.081 0.000 0.817 55 Q CB 3.508 32.183 28.738 -0.105 0.000 1.326 55 Q HN -0.210 8.002 8.270 -0.072 0.015 0.423 56 V N 5.273 125.139 119.914 -0.079 0.000 2.405 56 V HA -0.026 4.047 4.120 -0.079 0.000 0.264 56 V C 0.125 176.147 176.094 -0.121 0.000 1.048 56 V CA -0.448 61.807 62.300 -0.074 0.000 0.966 56 V CB -0.510 31.304 31.823 -0.014 0.000 1.015 56 V HN 0.521 8.691 8.190 -0.034 0.000 0.477 57 L N 8.946 130.053 121.223 -0.194 0.000 2.433 57 L HA -0.044 4.116 4.340 -0.300 0.000 0.275 57 L C -0.276 176.572 176.870 -0.035 0.000 1.128 57 L CA -0.227 54.502 54.840 -0.185 0.000 0.875 57 L CB -1.276 40.656 42.059 -0.211 0.000 1.171 57 L HN -0.109 8.020 8.230 -0.168 0.000 0.463 58 Q N 5.322 125.109 119.800 -0.023 0.000 2.544 58 Q HA -0.176 4.104 4.340 -0.100 0.000 0.194 58 Q C -0.399 175.522 176.000 -0.132 0.000 1.104 58 Q CA -0.111 55.562 55.803 -0.217 0.000 1.131 58 Q CB 0.387 28.602 28.738 -0.871 0.000 1.210 58 Q HN -0.308 8.054 8.270 0.153 0.000 0.639 59 D N -1.842 118.523 120.400 -0.059 0.000 2.324 59 D HA -0.025 4.638 4.640 0.038 0.000 0.212 59 D C 1.546 177.881 176.300 0.058 0.000 0.984 59 D CA 2.347 56.377 54.000 0.049 0.000 0.885 59 D CB 0.431 41.298 40.800 0.112 0.000 0.996 59 D HN 0.347 8.719 8.370 0.003 0.000 0.505 60 W N -1.577 119.701 121.300 -0.038 0.000 3.345 60 W HA 0.079 4.561 4.660 -0.295 0.000 0.282 60 W C -1.434 175.102 176.519 0.027 0.000 1.302 60 W CA -0.657 56.621 57.345 -0.112 0.000 1.724 60 W CB -0.240 29.145 29.460 -0.124 0.000 1.104 60 W HN -0.489 7.830 8.180 0.232 0.000 0.694 61 L N 1.681 122.636 121.223 -0.447 0.000 2.264 61 L HA 0.114 4.249 4.340 -0.341 0.000 0.287 61 L C 0.253 177.101 176.870 -0.036 0.000 1.039 61 L CA -1.263 53.345 54.840 -0.387 0.000 0.829 61 L CB -0.342 41.326 42.059 -0.652 0.000 1.211 61 L HN -0.598 7.295 8.230 -0.417 0.087 0.427 62 G N 2.426 111.271 108.800 0.076 0.000 2.720 62 G HA2 -0.068 4.087 3.960 0.112 0.000 0.237 62 G HA3 -0.068 3.899 3.960 0.012 0.000 0.237 62 G C 0.044 174.957 174.900 0.021 0.000 1.239 62 G CA 0.035 45.172 45.100 0.062 0.000 0.847 62 G HN -0.016 8.330 8.290 0.093 0.000 0.593 63 L N -0.604 120.616 121.223 -0.004 0.000 2.265 63 L HA -0.219 4.143 4.340 0.036 0.000 0.215 63 L C 1.913 178.789 176.870 0.010 0.000 1.117 63 L CA 2.994 57.833 54.840 -0.001 0.000 0.782 63 L CB -0.234 41.794 42.059 -0.053 0.000 0.914 63 L HN -0.256 7.949 8.230 -0.041 0.000 0.441 64 G N -1.507 107.286 108.800 -0.013 0.000 2.441 64 G HA2 -0.223 3.739 3.960 0.002 0.000 0.212 64 G HA3 -0.223 3.724 3.960 -0.023 0.000 0.212 64 G C 1.408 176.303 174.900 -0.009 0.000 1.164 64 G CA 1.629 46.724 45.100 -0.008 0.000 0.811 64 G HN -0.558 7.666 8.290 -0.032 0.046 0.535 65 I N 0.005 120.540 120.570 -0.059 0.000 2.227 65 I HA -0.452 3.656 4.170 -0.103 0.000 0.250 65 I C 1.321 177.331 176.117 -0.179 0.000 1.087 65 I CA 2.492 63.702 61.300 -0.151 0.000 1.352 65 I CB -1.228 36.605 38.000 -0.278 0.000 1.043 65 I HN -0.342 7.836 8.210 -0.052 0.000 0.425 66 Y N -1.958 118.328 120.300 -0.024 0.000 2.269 66 Y HA -0.128 4.427 4.550 0.009 0.000 0.294 66 Y C 0.937 176.858 175.900 0.034 0.000 1.120 66 Y CA 1.565 59.668 58.100 0.005 0.000 1.159 66 Y CB 1.083 39.546 38.460 0.005 0.000 1.024 66 Y HN -0.570 7.720 8.280 0.044 0.017 0.532 67 G N -2.730 106.174 108.800 0.173 0.000 2.189 67 G HA2 -0.320 3.722 3.960 0.072 0.000 0.113 67 G HA3 -0.320 3.721 3.960 0.135 0.000 0.113 67 G C -0.592 174.368 174.900 0.101 0.000 1.038 67 G CA -0.413 44.758 45.100 0.118 0.000 0.704 67 G HN -0.751 7.567 8.290 0.152 0.063 0.490 68 I N 1.680 122.266 120.570 0.028 0.000 2.529 68 I HA -0.147 3.953 4.170 -0.117 0.000 0.284 68 I C -0.960 175.123 176.117 -0.056 0.000 1.082 68 I CA 1.129 62.368 61.300 -0.102 0.000 1.406 68 I CB 0.489 38.339 38.000 -0.250 0.000 1.405 68 I HN -0.487 7.748 8.210 0.042 0.000 0.548 69 Q N 5.602 125.376 119.800 -0.042 0.000 2.486 69 Q HA 0.344 4.673 4.340 -0.018 0.000 0.274 69 Q C -1.687 174.299 176.000 -0.024 0.000 1.076 69 Q CA -2.161 53.635 55.803 -0.012 0.000 0.872 69 Q CB 2.563 31.320 28.738 0.032 0.000 1.383 69 Q HN 0.581 9.163 8.270 -0.049 -0.342 0.478 70 D N -3.246 117.149 120.400 -0.008 0.000 2.360 70 D HA -0.188 4.424 4.640 -0.045 0.000 0.242 70 D C 0.313 176.640 176.300 0.044 0.000 1.184 70 D CA 0.464 54.458 54.000 -0.010 0.000 0.930 70 D CB 0.675 41.469 40.800 -0.011 0.000 1.161 70 D HN -0.060 8.310 8.370 -0.000 0.000 0.447 71 S N -2.965 112.776 115.700 0.069 0.000 3.561 71 S HA -0.411 4.323 4.470 0.439 0.000 0.318 71 S C -1.512 173.255 174.600 0.279 0.000 1.181 71 S CA 1.919 60.269 58.200 0.250 0.000 0.916 71 S CB -0.667 62.648 63.200 0.193 0.000 0.966 71 S HN 0.170 8.471 8.310 -0.016 0.000 0.550 72 D N -0.565 119.950 120.400 0.191 0.000 2.277 72 D HA 0.202 4.971 4.640 0.215 0.000 0.250 72 D C -0.928 175.529 176.300 0.262 0.000 1.032 72 D CA -0.206 53.903 54.000 0.183 0.000 0.947 72 D CB 2.489 43.300 40.800 0.018 0.000 1.159 72 D HN -0.598 7.793 8.370 0.087 0.032 0.460 73 T N 1.107 115.813 114.554 0.254 0.000 2.859 73 T HA 0.481 5.129 4.350 0.288 -0.125 0.281 73 T C -0.783 174.032 174.700 0.192 0.000 1.005 73 T CA -0.206 62.032 62.100 0.231 0.000 1.025 73 T CB 1.707 70.671 68.868 0.159 0.000 0.977 73 T HN 0.068 8.485 8.240 0.295 0.000 0.458 74 L N 5.836 127.134 121.223 0.124 0.000 2.381 74 L HA 0.302 4.723 4.340 0.135 0.000 0.274 74 L C -1.831 175.072 176.870 0.056 0.000 0.988 74 L CA -1.045 53.839 54.840 0.074 0.000 0.824 74 L CB 3.193 45.240 42.059 -0.021 0.000 1.263 74 L HN 0.901 9.213 8.230 0.138 0.000 0.410 75 I N 2.649 123.254 120.570 0.058 0.000 2.395 75 I HA 0.143 4.324 4.170 0.018 0.000 0.289 75 I C -1.549 174.571 176.117 0.005 0.000 1.023 75 I CA -1.865 59.451 61.300 0.026 0.000 1.350 75 I CB -0.102 37.911 38.000 0.023 0.000 1.409 75 I HN -0.026 8.239 8.210 0.092 0.000 0.507 76 L N 8.039 129.260 121.223 -0.003 0.000 2.313 76 L HA 0.387 4.720 4.340 -0.012 0.000 0.283 76 L C -1.518 175.350 176.870 -0.002 0.000 1.013 76 L CA -1.055 53.781 54.840 -0.006 0.000 0.816 76 L CB 2.392 44.449 42.059 -0.004 0.000 1.236 76 L HN -0.160 8.068 8.230 -0.003 0.000 0.419 77 S N 5.987 121.686 115.700 -0.002 0.000 2.677 77 S HA 0.295 4.766 4.470 0.003 0.000 0.283 77 S C -1.698 172.903 174.600 0.003 0.000 1.159 77 S CA -1.167 57.034 58.200 0.001 0.000 1.001 77 S CB 2.769 65.969 63.200 -0.001 0.000 1.032 77 S HN 0.039 8.346 8.310 -0.005 0.000 0.487 78 K N 4.132 124.536 120.400 0.007 0.000 2.298 78 K HA -0.072 4.413 4.320 0.008 -0.160 0.280 78 K C -0.350 176.254 176.600 0.007 0.000 1.032 78 K CA -0.507 55.786 56.287 0.009 0.000 0.958 78 K CB 0.355 32.863 32.500 0.012 0.000 0.978 78 K HN 0.181 8.436 8.250 0.008 0.000 0.472 79 K N 3.291 123.696 120.400 0.008 0.000 2.367 79 K HA -0.193 4.131 4.320 0.007 0.000 0.275 79 K C 0.063 176.668 176.600 0.008 0.000 1.125 79 K CA 0.058 56.350 56.287 0.008 0.000 1.133 79 K CB -0.583 31.923 32.500 0.010 0.000 0.875 79 K HN -0.043 8.213 8.250 0.008 0.000 0.467 80 K N 4.064 124.469 120.400 0.007 0.000 2.165 80 K HA -0.178 4.146 4.320 0.007 0.000 0.270 80 K C 0.366 176.970 176.600 0.007 0.000 1.091 80 K CA 0.297 56.588 56.287 0.007 0.000 1.019 80 K CB -1.747 30.756 32.500 0.005 0.000 1.101 80 K HN 0.208 8.462 8.250 0.006 0.000 0.397 81 G N 3.395 112.200 108.800 0.008 0.000 2.352 81 G HA2 -0.119 3.845 3.960 0.007 0.000 0.302 81 G HA3 -0.119 3.845 3.960 0.008 0.000 0.302 81 G C -2.390 172.515 174.900 0.008 0.000 1.370 81 G CA -0.393 44.712 45.100 0.008 0.000 0.918 81 G HN -0.247 8.047 8.290 0.008 0.000 0.610 82 S N -1.319 114.385 115.700 0.008 0.000 2.584 82 S HA 0.136 4.612 4.470 0.009 0.000 0.280 82 S C -0.795 173.809 174.600 0.007 0.000 1.162 82 S CA 0.401 58.605 58.200 0.008 0.000 0.951 82 S CB 1.229 64.433 63.200 0.008 0.000 1.108 82 S HN 0.104 8.419 8.310 0.007 0.000 0.464 83 G N 3.422 112.226 108.800 0.008 0.000 2.448 83 G HA2 0.194 4.158 3.960 0.007 0.000 0.285 83 G HA3 0.194 4.158 3.960 0.007 0.000 0.285 83 G C -1.321 173.583 174.900 0.006 0.000 1.176 83 G CA -1.702 43.402 45.100 0.007 0.000 0.852 83 G HN 0.106 8.401 8.290 0.008 0.000 0.530 84 P HA -0.026 4.397 4.420 0.005 0.000 0.234 84 P C -1.064 176.239 177.300 0.005 0.000 1.167 84 P CA 0.308 63.411 63.100 0.005 0.000 0.763 84 P CB 0.692 32.395 31.700 0.005 0.000 0.835 85 S N -0.022 115.681 115.700 0.005 0.000 2.474 85 S HA 0.154 4.627 4.470 0.005 0.000 0.320 85 S C -0.811 173.792 174.600 0.006 0.000 1.067 85 S CA -0.169 58.034 58.200 0.005 0.000 1.127 85 S CB 0.562 63.764 63.200 0.005 0.000 0.971 85 S HN -0.315 7.916 8.310 0.006 0.082 0.472 86 S N 5.034 120.738 115.700 0.006 0.000 2.474 86 S HA 0.224 4.698 4.470 0.007 0.000 0.321 86 S C -0.532 174.071 174.600 0.006 0.000 1.080 86 S CA -0.146 58.057 58.200 0.006 0.000 1.106 86 S CB 1.097 64.301 63.200 0.007 0.000 0.984 86 S HN 0.389 8.702 8.310 0.005 0.000 0.464 87 G N 0.000 108.804 108.800 0.006 0.000 5.446 87 G HA2 0.000 nan 3.960 nan 0.000 0.244 87 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 87 G CA 0.000 45.104 45.100 0.006 0.000 0.502 87 G HN 0.000 8.294 8.290 0.007 0.000 0.925