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 1wia_1_A DATA FIRST_RESID 156 DATA SEQUENCE GSSGSSGINV RLKFLNDTEE LAVARPEDTV GTLKSKYFPG QESQMKLIYQ DATA SEQUENCE GRLLQDPART LSSLNITNNC VIHCHRSPPG AAVSGPSASS GPSSG 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 156 G HA2 0.000 nan 3.960 nan 0.000 0.244 156 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 156 G C 0.000 174.900 174.900 0.001 0.000 0.946 156 G CA 0.000 45.100 45.100 0.001 0.000 0.502 157 S N -0.597 115.103 115.700 0.001 0.000 2.599 157 S HA 0.878 5.349 4.470 0.001 0.000 0.287 157 S C -0.895 173.706 174.600 0.002 0.000 1.105 157 S CA -0.511 57.689 58.200 0.001 0.000 0.899 157 S CB 1.996 65.197 63.200 0.001 0.000 1.100 157 S HN 0.974 9.285 8.310 0.002 0.000 0.482 158 S N -0.557 115.144 115.700 0.002 0.000 2.586 158 S HA 0.142 4.614 4.470 0.003 0.000 0.277 158 S C -1.649 172.952 174.600 0.002 0.000 1.131 158 S CA 0.304 58.505 58.200 0.002 0.000 0.848 158 S CB 1.679 64.881 63.200 0.002 0.000 1.091 158 S HN 0.161 8.471 8.310 0.001 0.000 0.453 159 G N 0.959 109.760 108.800 0.003 0.000 2.927 159 G HA2 -0.115 3.847 3.960 0.002 0.000 0.233 159 G HA3 -0.115 3.846 3.960 0.001 0.000 0.233 159 G C -1.400 173.502 174.900 0.004 0.000 3.757 159 G CA -0.456 44.645 45.100 0.002 0.000 0.546 159 G HN 0.061 8.353 8.290 0.004 0.000 0.384 160 S N 4.420 120.122 115.700 0.005 0.000 2.466 160 S HA 0.188 4.663 4.470 0.009 0.000 0.313 160 S C -0.966 173.638 174.600 0.006 0.000 1.078 160 S CA -0.144 58.060 58.200 0.007 0.000 1.115 160 S CB 0.658 63.863 63.200 0.008 0.000 1.006 160 S HN 0.032 8.344 8.310 0.004 0.000 0.487 161 S N 3.174 118.878 115.700 0.007 0.000 2.536 161 S HA 0.293 4.766 4.470 0.006 0.000 0.287 161 S C -0.921 173.683 174.600 0.007 0.000 1.101 161 S CA -0.022 58.181 58.200 0.006 0.000 0.950 161 S CB 1.176 64.378 63.200 0.003 0.000 1.056 161 S HN 0.257 8.572 8.310 0.007 0.000 0.481 162 G N 1.859 110.664 108.800 0.007 0.000 2.434 162 G HA2 -0.184 3.779 3.960 0.006 0.000 0.671 162 G HA3 -0.184 3.782 3.960 0.011 0.000 0.671 162 G C -2.203 172.705 174.900 0.012 0.000 1.280 162 G CA -0.613 44.492 45.100 0.009 0.000 0.975 162 G HN -0.099 8.194 8.290 0.006 0.000 0.510 163 I N -3.110 117.468 120.570 0.014 0.000 2.437 163 I HA 0.320 4.498 4.170 0.015 0.000 0.298 163 I C -1.501 174.629 176.117 0.022 0.000 0.984 163 I CA -1.177 60.133 61.300 0.016 0.000 1.214 163 I CB 1.763 39.771 38.000 0.014 0.000 1.365 163 I HN -0.117 8.101 8.210 0.013 0.000 0.469 164 N N 3.403 122.114 118.700 0.019 0.000 2.479 164 N HA 0.104 4.858 4.740 0.022 0.000 0.285 164 N C -1.096 174.422 175.510 0.013 0.000 1.075 164 N CA -0.171 52.889 53.050 0.016 0.000 0.967 164 N CB 1.374 39.867 38.487 0.009 0.000 1.137 164 N HN 0.286 8.676 8.380 0.017 0.000 0.472 165 V N 1.522 121.437 119.914 0.001 0.000 2.656 165 V HA 0.470 4.734 4.120 0.012 -0.136 0.307 165 V C -1.367 174.702 176.094 -0.042 0.000 1.051 165 V CA -1.768 60.529 62.300 -0.004 0.000 0.893 165 V CB 3.092 34.923 31.823 0.013 0.000 0.999 165 V HN 0.961 9.039 8.190 -0.006 0.108 0.426 166 R N 4.302 124.785 120.500 -0.029 0.000 2.207 166 R HA 0.381 4.830 4.340 -0.046 -0.136 0.334 166 R C -0.768 175.505 176.300 -0.044 0.000 1.013 166 R CA -1.551 54.528 56.100 -0.036 0.000 0.858 166 R CB 1.076 31.362 30.300 -0.023 0.000 1.094 166 R HN 0.935 9.199 8.270 -0.010 0.000 0.457 167 L N 5.683 126.887 121.223 -0.031 0.000 2.283 167 L HA 0.214 4.621 4.340 -0.108 -0.132 0.287 167 L C -0.774 176.070 176.870 -0.045 0.000 1.073 167 L CA -0.316 54.487 54.840 -0.062 0.000 0.822 167 L CB 0.187 42.255 42.059 0.015 0.000 1.186 167 L HN 0.854 9.068 8.230 -0.027 0.000 0.436 168 K N 5.250 125.544 120.400 -0.177 0.000 2.183 168 K HA 0.457 5.041 4.320 0.153 -0.172 0.274 168 K C -1.355 175.140 176.600 -0.175 0.000 1.009 168 K CA -1.822 54.423 56.287 -0.070 0.000 0.888 168 K CB 2.412 34.809 32.500 -0.173 0.000 1.078 168 K HN 0.276 8.394 8.250 -0.219 0.000 0.459 169 F N 3.037 122.977 119.950 -0.018 0.000 2.470 169 F HA 0.270 4.781 4.527 -0.026 0.000 0.329 169 F C 1.181 176.962 175.800 -0.032 0.000 1.072 169 F CA -1.870 56.112 58.000 -0.031 0.000 0.989 169 F CB 1.643 40.613 39.000 -0.051 0.000 1.193 169 F HN 0.388 9.036 8.300 0.581 0.000 0.481 170 L N 1.339 122.625 121.223 0.104 0.000 2.447 170 L HA -0.267 4.086 4.340 0.021 0.000 0.225 170 L C 0.351 177.243 176.870 0.037 0.000 1.148 170 L CA 2.027 56.877 54.840 0.017 0.000 0.808 170 L CB -0.514 41.485 42.059 -0.100 0.000 0.928 170 L HN 0.686 8.961 8.230 0.075 0.000 0.448 171 N N -1.387 117.359 118.700 0.076 0.000 2.421 171 N HA -0.066 4.679 4.740 0.009 0.000 0.201 171 N C -0.924 174.603 175.510 0.029 0.000 1.198 171 N CA 0.315 53.383 53.050 0.030 0.000 0.838 171 N CB -0.734 37.751 38.487 -0.004 0.000 1.011 171 N HN -0.287 8.100 8.380 0.154 0.085 0.463 172 D N -5.030 115.402 120.400 0.052 0.000 2.870 172 D HA -0.311 4.359 4.640 0.050 0.000 0.228 172 D C -1.200 175.125 176.300 0.042 0.000 1.147 172 D CA 1.791 55.816 54.000 0.042 0.000 0.757 172 D CB -2.006 38.806 40.800 0.020 0.000 1.091 172 D HN -0.107 8.179 8.370 0.068 0.125 0.429 173 T N -1.445 113.155 114.554 0.076 0.000 2.910 173 T HA 0.313 4.680 4.350 0.028 0.000 0.287 173 T C -2.047 172.755 174.700 0.170 0.000 1.050 173 T CA -1.481 60.653 62.100 0.056 0.000 1.011 173 T CB 1.765 70.597 68.868 -0.061 0.000 1.195 173 T HN -0.730 7.563 8.240 0.126 0.022 0.540 174 E N -0.567 119.710 120.200 0.129 0.000 2.408 174 E HA 0.726 5.506 4.350 0.356 -0.216 0.275 174 E C -1.706 175.001 176.600 0.178 0.000 0.935 174 E CA -1.244 55.278 56.400 0.203 0.000 0.775 174 E CB 4.100 33.853 29.700 0.089 0.000 1.277 174 E HN -0.012 8.375 8.360 0.044 0.000 0.455 175 E N 1.665 122.014 120.200 0.249 0.000 2.290 175 E HA 0.308 4.700 4.350 0.069 0.000 0.274 175 E C -1.810 174.796 176.600 0.010 0.000 0.889 175 E CA -1.207 55.282 56.400 0.148 0.000 0.760 175 E CB 3.093 32.977 29.700 0.307 0.000 1.206 175 E HN 0.580 9.000 8.360 0.265 0.099 0.419 176 L N 7.070 128.268 121.223 -0.042 0.000 2.369 176 L HA 0.030 4.326 4.340 -0.072 0.000 0.279 176 L C -1.204 175.539 176.870 -0.211 0.000 1.108 176 L CA 0.416 55.205 54.840 -0.085 0.000 0.852 176 L CB 0.295 42.329 42.059 -0.041 0.000 1.169 176 L HN 0.482 8.699 8.230 -0.021 0.000 0.452 177 A N 8.764 131.413 122.820 -0.285 0.000 2.408 177 A HA 0.409 4.460 4.320 -0.448 0.000 0.295 177 A C -2.567 174.959 177.584 -0.096 0.000 1.040 177 A CA -0.911 50.816 52.037 -0.517 0.000 0.707 177 A CB 3.510 21.645 19.000 -1.442 0.000 1.235 177 A HN 0.588 8.626 8.150 -0.186 0.000 0.418 178 V N 3.516 123.508 119.914 0.129 0.000 2.406 178 V HA 0.188 4.345 4.120 0.062 0.000 0.272 178 V C -1.925 174.272 176.094 0.171 0.000 1.043 178 V CA -1.302 61.071 62.300 0.121 0.000 0.915 178 V CB 1.600 33.477 31.823 0.090 0.000 0.988 178 V HN 0.142 8.470 8.190 0.229 0.000 0.466 179 A N 8.869 131.751 122.820 0.103 0.000 2.384 179 A HA 0.486 4.856 4.320 0.084 0.000 0.312 179 A C -2.141 175.463 177.584 0.033 0.000 1.113 179 A CA -1.771 50.314 52.037 0.080 0.000 0.779 179 A CB 3.859 22.909 19.000 0.084 0.000 1.307 179 A HN 0.599 8.791 8.150 0.069 0.000 0.436 180 R N -0.229 120.279 120.500 0.013 0.000 2.732 180 R HA 0.443 4.785 4.340 0.003 0.000 0.278 180 R C -1.869 174.424 176.300 -0.012 0.000 0.976 180 R CA -3.565 52.535 56.100 -0.000 0.000 0.963 180 R CB 0.448 30.744 30.300 -0.006 0.000 1.150 180 R HN -0.373 8.021 8.270 0.011 -0.118 0.478 181 P HA 0.020 4.418 4.420 -0.037 0.000 0.239 181 P C -0.328 176.956 177.300 -0.027 0.000 1.184 181 P CA 1.437 64.521 63.100 -0.026 0.000 0.760 181 P CB 0.594 32.282 31.700 -0.021 0.000 0.884 182 E N -4.080 116.108 120.200 -0.021 0.000 2.399 182 E HA -0.026 4.311 4.350 -0.022 0.000 0.205 182 E C -0.074 176.512 176.600 -0.023 0.000 0.906 182 E CA -0.282 56.106 56.400 -0.021 0.000 0.998 182 E CB -0.129 29.561 29.700 -0.017 0.000 1.002 182 E HN -0.063 8.186 8.360 -0.018 0.100 0.501 183 D N 1.035 121.422 120.400 -0.023 0.000 2.319 183 D HA -0.129 4.494 4.640 -0.027 0.000 0.235 183 D C -0.319 175.966 176.300 -0.025 0.000 1.304 183 D CA 1.710 55.695 54.000 -0.025 0.000 0.894 183 D CB 0.987 41.772 40.800 -0.026 0.000 1.183 183 D HN -0.593 7.669 8.370 -0.020 0.096 0.472 184 T N -7.327 107.213 114.554 -0.024 0.000 2.932 184 T HA 0.310 4.647 4.350 -0.021 0.000 0.289 184 T C 1.351 176.045 174.700 -0.011 0.000 1.039 184 T CA -2.347 59.742 62.100 -0.019 0.000 1.024 184 T CB 3.560 72.418 68.868 -0.017 0.000 1.090 184 T HN -0.263 7.960 8.240 -0.029 0.000 0.496 185 V N 2.449 122.362 119.914 -0.003 0.000 2.343 185 V HA -0.484 3.651 4.120 0.025 0.000 0.247 185 V C 1.553 177.664 176.094 0.027 0.000 1.051 185 V CA 4.742 67.053 62.300 0.017 0.000 1.036 185 V CB -0.189 31.645 31.823 0.019 0.000 0.654 185 V HN 0.268 8.453 8.190 -0.008 0.000 0.451 186 G N -3.023 105.786 108.800 0.016 0.000 2.440 186 G HA2 -0.308 3.673 3.960 0.035 0.000 0.218 186 G HA3 -0.308 3.713 3.960 0.011 -0.054 0.218 186 G C 0.736 175.639 174.900 0.005 0.000 1.154 186 G CA 2.466 47.577 45.100 0.018 0.000 0.767 186 G HN -0.123 8.045 8.290 0.008 0.127 0.552 187 T N 4.777 119.320 114.554 -0.018 0.000 2.737 187 T HA -0.356 3.965 4.350 -0.049 0.000 0.265 187 T C 1.607 176.254 174.700 -0.090 0.000 1.038 187 T CA 3.894 65.964 62.100 -0.051 0.000 1.144 187 T CB -0.029 68.804 68.868 -0.058 0.000 0.866 187 T HN -0.856 7.375 8.240 -0.015 0.000 0.434 188 L N 1.929 123.114 121.223 -0.063 0.000 2.012 188 L HA -0.429 3.781 4.340 -0.217 0.000 0.210 188 L C 1.142 177.977 176.870 -0.058 0.000 1.073 188 L CA 3.998 58.792 54.840 -0.077 0.000 0.748 188 L CB -0.250 41.842 42.059 0.054 0.000 0.891 188 L HN -0.191 8.021 8.230 -0.029 0.000 0.431 189 K N -1.729 118.705 120.400 0.057 0.000 2.032 189 K HA -0.506 4.005 4.320 0.319 0.000 0.209 189 K C 2.286 178.942 176.600 0.093 0.000 1.048 189 K CA 4.054 60.447 56.287 0.177 0.000 0.927 189 K CB -0.357 32.266 32.500 0.205 0.000 0.712 189 K HN -0.125 8.161 8.250 0.060 0.000 0.441 190 S N -1.835 113.876 115.700 0.018 0.000 2.428 190 S HA -0.234 4.609 4.470 0.051 -0.343 0.230 190 S C 1.351 175.891 174.600 -0.100 0.000 1.014 190 S CA 2.345 60.542 58.200 -0.006 0.000 0.957 190 S CB -0.091 63.101 63.200 -0.013 0.000 0.784 190 S HN -0.548 7.767 8.310 0.009 0.000 0.499 191 K N -0.062 120.197 120.400 -0.235 0.000 2.026 191 K HA -0.208 3.934 4.320 -0.297 0.000 0.208 191 K C 1.528 177.828 176.600 -0.499 0.000 1.048 191 K CA 2.486 58.513 56.287 -0.433 0.000 0.929 191 K CB 0.520 32.603 32.500 -0.695 0.000 0.713 191 K HN -0.090 7.805 8.250 -0.215 0.226 0.439 192 Y N -5.627 114.496 120.300 -0.294 0.000 2.396 192 Y HA -0.022 4.369 4.550 -0.266 0.000 0.292 192 Y C 0.571 176.242 175.900 -0.382 0.000 1.128 192 Y CA 1.406 59.225 58.100 -0.469 0.000 1.194 192 Y CB 1.271 39.201 38.460 -0.883 0.000 1.124 192 Y HN -0.479 7.501 8.280 -0.500 0.000 0.543 193 F N -2.489 117.587 119.950 0.210 0.000 2.344 193 F HA 0.459 5.078 4.527 0.153 0.000 0.344 193 F C -1.890 173.961 175.800 0.085 0.000 1.140 193 F CA -4.200 53.891 58.000 0.151 0.000 1.256 193 F CB -1.006 38.091 39.000 0.162 0.000 1.573 193 F HN 0.020 8.051 8.300 -0.287 0.097 0.547 194 P HA 0.024 4.739 4.420 0.075 -0.250 0.271 194 P C 1.273 178.638 177.300 0.109 0.000 1.220 194 P CA -0.351 62.811 63.100 0.103 0.000 0.768 194 P CB 0.001 31.738 31.700 0.062 0.000 0.848 195 G N 5.846 114.695 108.800 0.083 0.000 2.855 195 G HA2 -0.490 3.476 3.960 0.054 0.000 0.231 195 G HA3 -0.490 3.508 3.960 0.063 0.000 0.231 195 G C 0.348 175.297 174.900 0.081 0.000 1.242 195 G CA 1.445 46.587 45.100 0.070 0.000 0.789 195 G HN 0.708 9.379 8.290 0.070 -0.339 0.517 196 Q N 1.954 121.822 119.800 0.113 0.000 2.292 196 Q HA 0.009 4.392 4.340 0.071 0.000 0.247 196 Q C -0.217 175.854 176.000 0.119 0.000 0.911 196 Q CA -0.339 55.526 55.803 0.103 0.000 0.948 196 Q CB -1.723 27.078 28.738 0.105 0.000 1.093 196 Q HN 0.120 8.350 8.270 0.137 0.122 0.428 197 E N 0.522 120.791 120.200 0.116 0.000 2.250 197 E HA -0.108 4.344 4.350 0.169 0.000 0.192 197 E C 1.632 178.278 176.600 0.076 0.000 0.986 197 E CA 2.349 58.821 56.400 0.120 0.000 0.849 197 E CB -0.140 29.623 29.700 0.104 0.000 0.797 197 E HN -0.323 7.969 8.360 0.098 0.126 0.482 198 S N -1.659 114.075 115.700 0.057 0.000 2.515 198 S HA -0.228 4.266 4.470 0.039 0.000 0.231 198 S C 0.692 175.313 174.600 0.035 0.000 0.987 198 S CA 2.936 61.160 58.200 0.040 0.000 0.936 198 S CB -0.068 63.151 63.200 0.033 0.000 0.766 198 S HN -0.199 8.146 8.310 0.058 0.000 0.528 199 Q N -1.144 118.677 119.800 0.034 0.000 2.548 199 Q HA 0.041 4.396 4.340 0.026 0.000 0.230 199 Q C -0.368 175.637 176.000 0.008 0.000 0.899 199 Q CA 1.145 56.961 55.803 0.022 0.000 0.936 199 Q CB 0.524 29.270 28.738 0.015 0.000 1.114 199 Q HN -0.223 8.013 8.270 0.043 0.059 0.606 200 M N 1.088 120.679 119.600 -0.016 0.000 2.982 200 M HA -0.142 4.392 4.480 -0.145 -0.141 0.293 200 M C -0.511 175.786 176.300 -0.006 0.000 1.611 200 M CA -0.511 54.733 55.300 -0.094 0.000 1.576 200 M CB -2.096 30.372 32.600 -0.221 0.000 1.555 200 M HN -0.628 7.667 8.290 0.007 0.000 0.485 201 K N 3.525 123.934 120.400 0.015 0.000 2.205 201 K HA 0.207 4.548 4.320 0.036 0.000 0.279 201 K C -1.286 175.329 176.600 0.026 0.000 1.027 201 K CA -2.336 53.969 56.287 0.031 0.000 0.932 201 K CB 1.207 33.721 32.500 0.024 0.000 1.032 201 K HN 0.624 8.768 8.250 0.027 0.123 0.466 202 L N 2.120 123.363 121.223 0.033 0.000 2.325 202 L HA 0.859 5.440 4.340 0.052 -0.209 0.278 202 L C -0.389 176.501 176.870 0.033 0.000 1.023 202 L CA -1.248 53.623 54.840 0.051 0.000 0.811 202 L CB 1.982 44.093 42.059 0.087 0.000 1.249 202 L HN 0.348 8.600 8.230 0.036 0.000 0.431 203 I N 0.419 121.028 120.570 0.065 0.000 2.447 203 I HA 0.596 4.977 4.170 0.019 -0.199 0.287 203 I C -2.062 174.146 176.117 0.152 0.000 1.023 203 I CA -0.973 60.349 61.300 0.038 0.000 1.083 203 I CB 3.120 41.059 38.000 -0.102 0.000 1.245 203 I HN 0.569 8.847 8.210 0.113 0.000 0.434 204 Y N 7.428 127.737 120.300 0.015 0.000 2.345 204 Y HA 0.325 4.930 4.550 0.092 0.000 0.331 204 Y C -0.772 175.133 175.900 0.008 0.000 0.959 204 Y CA -1.260 56.863 58.100 0.039 0.000 1.204 204 Y CB 2.865 41.343 38.460 0.031 0.000 1.135 204 Y HN 0.840 9.135 8.280 0.182 0.094 0.477 205 Q N 7.833 127.430 119.800 -0.339 0.000 2.478 205 Q HA -0.412 3.768 4.340 -0.268 0.000 0.286 205 Q C -0.599 175.335 176.000 -0.111 0.000 1.299 205 Q CA 0.596 56.252 55.803 -0.245 0.000 0.826 205 Q CB -1.810 26.809 28.738 -0.198 0.000 1.199 205 Q HN 1.015 9.046 8.270 -0.398 0.000 0.451 206 G N -6.111 102.610 108.800 -0.131 0.000 2.189 206 G HA2 -0.391 3.483 3.960 -0.144 0.000 0.267 206 G HA3 -0.391 3.514 3.960 -0.093 0.000 0.267 206 G C -0.850 174.012 174.900 -0.064 0.000 0.975 206 G CA 0.045 45.080 45.100 -0.108 0.000 0.644 206 G HN 0.364 8.547 8.290 -0.177 0.000 0.537 207 R N 0.253 120.742 120.500 -0.018 0.000 2.474 207 R HA 0.237 4.571 4.340 -0.011 0.000 0.295 207 R C -1.707 174.598 176.300 0.009 0.000 0.980 207 R CA -1.098 55.009 56.100 0.012 0.000 0.934 207 R CB 1.911 32.249 30.300 0.063 0.000 1.101 207 R HN -0.547 7.498 8.270 -0.003 0.223 0.469 208 L N 4.331 125.545 121.223 -0.015 0.000 2.290 208 L HA 0.119 4.568 4.340 -0.041 -0.134 0.284 208 L C 0.064 176.936 176.870 0.004 0.000 1.078 208 L CA -0.124 54.701 54.840 -0.026 0.000 0.815 208 L CB 1.052 43.082 42.059 -0.047 0.000 1.162 208 L HN 0.493 8.712 8.230 -0.018 0.000 0.435 209 L N 5.348 126.581 121.223 0.017 0.000 2.682 209 L HA -0.178 4.173 4.340 0.017 0.000 0.240 209 L C -0.023 176.856 176.870 0.015 0.000 1.178 209 L CA 0.564 55.417 54.840 0.022 0.000 0.970 209 L CB -1.650 40.431 42.059 0.037 0.000 1.179 209 L HN 0.772 9.012 8.230 0.016 0.000 0.435 210 Q N -4.114 115.690 119.800 0.007 0.000 2.124 210 Q HA -0.464 3.883 4.340 0.012 0.000 0.215 210 Q C 0.113 176.119 176.000 0.011 0.000 1.015 210 Q CA 1.777 57.584 55.803 0.008 0.000 0.890 210 Q CB -0.864 27.874 28.738 0.001 0.000 0.966 210 Q HN -0.340 7.801 8.270 -0.001 0.128 0.412 211 D N 0.235 120.638 120.400 0.006 0.000 2.536 211 D HA -0.084 4.558 4.640 0.004 0.000 0.260 211 D C -0.112 176.192 176.300 0.005 0.000 1.270 211 D CA -1.137 52.865 54.000 0.004 0.000 0.934 211 D CB 0.312 41.111 40.800 -0.001 0.000 1.129 211 D HN 0.010 8.386 8.370 0.004 -0.003 0.533 212 P HA -0.009 4.487 4.420 0.016 -0.067 0.239 212 P C -0.660 176.641 177.300 0.001 0.000 1.184 212 P CA 1.091 64.197 63.100 0.010 0.000 0.760 212 P CB 0.525 32.232 31.700 0.012 0.000 0.884 213 A N -0.525 122.294 122.820 -0.003 0.000 2.108 213 A HA 0.103 4.418 4.320 -0.008 0.000 0.206 213 A C -0.242 177.335 177.584 -0.012 0.000 1.212 213 A CA -0.514 51.519 52.037 -0.008 0.000 0.843 213 A CB 0.626 19.622 19.000 -0.007 0.000 0.902 213 A HN 0.212 8.596 8.150 -0.001 -0.236 0.477 214 R N 0.700 121.192 120.500 -0.013 0.000 2.638 214 R HA -0.161 4.167 4.340 -0.021 0.000 0.351 214 R C -0.334 175.947 176.300 -0.031 0.000 0.871 214 R CA -0.319 55.769 56.100 -0.021 0.000 1.091 214 R CB -0.816 29.472 30.300 -0.020 0.000 0.900 214 R HN -0.347 8.120 8.270 -0.008 -0.201 0.405 215 T N 0.016 114.550 114.554 -0.034 0.000 2.932 215 T HA 0.034 4.554 4.350 -0.034 -0.190 0.312 215 T C 1.693 176.355 174.700 -0.063 0.000 1.071 215 T CA -0.195 61.881 62.100 -0.040 0.000 1.128 215 T CB 1.043 69.890 68.868 -0.034 0.000 0.984 215 T HN 0.067 8.290 8.240 -0.029 0.000 0.549 216 L N 1.611 122.795 121.223 -0.066 0.000 2.131 216 L HA -0.292 3.967 4.340 -0.135 0.000 0.210 216 L C 1.686 178.483 176.870 -0.121 0.000 1.092 216 L CA 3.027 57.806 54.840 -0.102 0.000 0.759 216 L CB -1.469 40.547 42.059 -0.071 0.000 0.903 216 L HN 0.078 8.279 8.230 -0.049 0.000 0.435 217 S N -0.858 114.795 115.700 -0.078 0.000 2.368 217 S HA -0.304 4.126 4.470 -0.068 0.000 0.225 217 S C 2.473 177.029 174.600 -0.073 0.000 1.030 217 S CA 3.741 61.901 58.200 -0.066 0.000 0.999 217 S CB -0.413 62.763 63.200 -0.040 0.000 0.844 217 S HN -0.318 7.933 8.310 -0.060 0.022 0.459 218 S N 3.578 119.238 115.700 -0.067 0.000 2.383 218 S HA -0.186 4.259 4.470 -0.041 0.000 0.227 218 S C 0.991 175.541 174.600 -0.082 0.000 1.026 218 S CA 2.917 61.083 58.200 -0.057 0.000 0.981 218 S CB -0.083 63.092 63.200 -0.042 0.000 0.818 218 S HN -0.284 7.989 8.310 -0.062 0.000 0.472 219 L N -2.779 118.357 121.223 -0.144 0.000 2.610 219 L HA -0.142 4.117 4.340 -0.134 0.000 0.232 219 L C -0.891 175.735 176.870 -0.407 0.000 1.149 219 L CA 0.253 54.948 54.840 -0.242 0.000 0.872 219 L CB -0.410 41.463 42.059 -0.311 0.000 0.992 219 L HN -0.713 7.337 8.230 -0.141 0.095 0.447 220 N N -5.757 112.800 118.700 -0.239 0.000 2.776 220 N HA -0.422 4.341 4.740 -0.071 -0.065 0.250 220 N C -0.937 174.416 175.510 -0.261 0.000 1.112 220 N CA 1.213 54.175 53.050 -0.147 0.000 0.733 220 N CB -1.979 36.536 38.487 0.048 0.000 1.097 220 N HN -0.417 7.642 8.380 -0.163 0.223 0.558 221 I N -0.345 119.978 120.570 -0.413 0.000 2.389 221 I HA -0.140 3.829 4.170 -0.336 0.000 0.295 221 I C -0.514 175.557 176.117 -0.076 0.000 1.117 221 I CA 0.908 62.019 61.300 -0.314 0.000 1.317 221 I CB -1.041 36.780 38.000 -0.299 0.000 1.431 221 I HN -0.062 7.889 8.210 -0.375 0.034 0.521 222 T N 6.649 121.217 114.554 0.024 0.000 2.893 222 T HA 0.139 4.494 4.350 0.009 0.000 0.279 222 T C -1.260 173.465 174.700 0.042 0.000 0.991 222 T CA -2.380 59.739 62.100 0.033 0.000 0.950 222 T CB 1.520 70.418 68.868 0.050 0.000 1.223 222 T HN -0.408 7.891 8.240 0.098 0.000 0.585 223 N N -0.200 118.519 118.700 0.032 0.000 2.317 223 N HA -0.380 4.526 4.740 0.027 -0.150 0.245 223 N C 0.210 175.740 175.510 0.034 0.000 1.294 223 N CA 0.646 53.713 53.050 0.028 0.000 0.924 223 N CB 1.125 39.624 38.487 0.020 0.000 1.186 223 N HN -0.115 8.281 8.380 0.027 0.000 0.495 224 N N -5.219 113.496 118.700 0.025 0.000 2.696 224 N HA -0.510 4.239 4.740 0.014 0.000 0.249 224 N C -0.982 174.545 175.510 0.029 0.000 1.090 224 N CA 1.535 54.598 53.050 0.021 0.000 0.716 224 N CB -1.854 36.644 38.487 0.018 0.000 1.020 224 N HN 0.031 8.423 8.380 0.020 0.000 0.548 225 C N -1.625 117.701 119.300 0.044 0.000 2.399 225 C HA 0.224 4.715 4.460 0.053 0.000 0.348 225 C C -1.674 173.341 174.990 0.041 0.000 1.183 225 C CA -0.516 58.542 59.018 0.067 0.000 2.023 225 C CB 2.745 30.571 27.740 0.144 0.000 2.361 225 C HN -0.747 7.474 8.230 0.042 0.034 0.521 226 V N 4.412 124.339 119.914 0.022 0.000 2.555 226 V HA 0.788 5.086 4.120 -0.038 -0.201 0.302 226 V C -1.335 174.735 176.094 -0.040 0.000 1.038 226 V CA -2.228 60.044 62.300 -0.047 0.000 0.887 226 V CB 2.433 34.180 31.823 -0.128 0.000 0.991 226 V HN 0.113 8.321 8.190 0.029 0.000 0.434 227 I N 8.138 128.676 120.570 -0.053 0.000 2.382 227 I HA 0.208 4.456 4.170 0.131 0.000 0.286 227 I C -1.257 174.811 176.117 -0.082 0.000 1.002 227 I CA -1.316 59.998 61.300 0.023 0.000 1.135 227 I CB 1.927 39.981 38.000 0.090 0.000 1.288 227 I HN 0.967 9.133 8.210 -0.073 0.000 0.448 228 H N 7.295 126.365 119.070 -0.001 0.000 2.803 228 H HA 0.117 4.786 4.556 -0.035 -0.134 0.330 228 H C -0.421 174.897 175.328 -0.016 0.000 1.057 228 H CA 0.814 56.858 56.048 -0.005 0.000 1.458 228 H CB 0.295 30.084 29.762 0.045 0.000 1.470 228 H HN -0.087 8.380 8.280 0.312 0.000 0.560 229 C N 3.106 122.398 119.300 -0.013 0.000 2.391 229 C HA 0.719 5.373 4.460 -0.036 -0.216 0.339 229 C C -0.982 174.064 174.990 0.093 0.000 1.205 229 C CA -0.701 58.253 59.018 -0.106 0.000 1.937 229 C CB 3.091 30.469 27.740 -0.604 0.000 2.341 229 C HN 0.735 8.916 8.230 -0.081 0.000 0.516 230 H N 1.121 120.131 119.070 -0.100 0.000 2.600 230 H HA 0.273 4.811 4.556 -0.029 0.000 0.357 230 H C -1.905 173.391 175.328 -0.054 0.000 1.106 230 H CA -1.182 54.836 56.048 -0.049 0.000 1.193 230 H CB 4.197 33.944 29.762 -0.025 0.000 1.594 230 H HN 0.832 9.064 8.280 0.087 0.100 0.526 231 R N 4.469 124.972 120.500 0.004 0.000 2.387 231 R HA 0.173 4.646 4.340 0.000 -0.133 0.314 231 R C -1.548 174.760 176.300 0.013 0.000 0.958 231 R CA -0.740 55.359 56.100 -0.001 0.000 0.846 231 R CB 1.368 31.659 30.300 -0.016 0.000 1.147 231 R HN 0.361 8.585 8.270 -0.076 0.000 0.447 232 S N 5.508 121.221 115.700 0.023 0.000 2.593 232 S HA 0.427 4.913 4.470 0.026 0.000 0.297 232 S C -2.048 172.561 174.600 0.015 0.000 1.112 232 S CA -2.909 55.306 58.200 0.025 0.000 1.043 232 S CB 0.765 63.984 63.200 0.032 0.000 1.054 232 S HN 0.273 8.595 8.310 0.020 0.000 0.516 233 P HA 0.266 4.690 4.420 0.007 0.000 0.271 233 P C -1.964 175.342 177.300 0.011 0.000 1.218 233 P CA -1.394 61.712 63.100 0.009 0.000 0.780 233 P CB -0.607 31.098 31.700 0.008 0.000 0.901 234 P HA 0.023 4.451 4.420 0.013 0.000 0.267 234 P C -0.530 176.777 177.300 0.010 0.000 1.328 234 P CA -0.110 62.997 63.100 0.011 0.000 0.990 234 P CB -0.729 30.977 31.700 0.010 0.000 1.168 235 G N 2.481 111.287 108.800 0.011 0.000 3.591 235 G HA2 -0.021 3.945 3.960 0.009 0.000 0.282 235 G HA3 -0.021 3.946 3.960 0.010 0.000 0.282 235 G C -1.083 173.822 174.900 0.010 0.000 1.238 235 G CA -0.186 44.920 45.100 0.010 0.000 0.993 235 G HN 0.264 8.562 8.290 0.013 0.000 0.542 236 A N -1.336 121.490 122.820 0.010 0.000 2.475 236 A HA 0.427 4.752 4.320 0.009 0.000 0.301 236 A C -1.218 176.371 177.584 0.009 0.000 1.059 236 A CA -0.012 52.031 52.037 0.010 0.000 0.710 236 A CB 1.984 20.991 19.000 0.011 0.000 1.288 236 A HN -0.649 7.412 8.150 0.010 0.096 0.408 237 A N 1.704 124.529 122.820 0.008 0.000 2.793 237 A HA 0.141 4.465 4.320 0.008 0.000 0.301 237 A C -0.186 177.402 177.584 0.008 0.000 1.172 237 A CA -0.412 51.630 52.037 0.007 0.000 0.973 237 A CB 0.018 19.022 19.000 0.006 0.000 1.164 237 A HN 0.158 8.312 8.150 0.008 0.000 0.542 238 V N -1.920 117.999 119.914 0.009 0.000 2.715 238 V HA 0.148 4.272 4.120 0.008 0.000 0.299 238 V C -0.411 175.689 176.094 0.009 0.000 1.054 238 V CA -0.091 62.215 62.300 0.009 0.000 1.077 238 V CB 0.440 32.269 31.823 0.010 0.000 0.972 238 V HN -0.486 7.643 8.190 0.010 0.067 0.484 239 S N 4.580 120.285 115.700 0.008 0.000 2.603 239 S HA 0.220 4.695 4.470 0.009 0.000 0.274 239 S C -0.913 173.691 174.600 0.007 0.000 1.168 239 S CA 0.485 58.689 58.200 0.008 0.000 0.963 239 S CB 0.876 64.080 63.200 0.007 0.000 1.078 239 S HN 0.188 8.502 8.310 0.007 0.000 0.477 240 G N 3.331 112.135 108.800 0.007 0.000 2.702 240 G HA2 0.197 4.161 3.960 0.006 0.000 0.296 240 G HA3 0.197 4.161 3.960 0.007 0.000 0.296 240 G C -2.784 172.120 174.900 0.007 0.000 1.463 240 G CA -0.185 44.919 45.100 0.007 0.000 0.890 240 G HN -0.008 8.287 8.290 0.008 0.000 0.534 241 P HA 0.131 4.554 4.420 0.006 0.000 0.275 241 P C -0.745 176.559 177.300 0.006 0.000 1.270 241 P CA -0.902 62.201 63.100 0.006 0.000 0.791 241 P CB 0.877 32.580 31.700 0.005 0.000 1.089 242 S N 0.025 115.728 115.700 0.006 0.000 2.525 242 S HA -0.113 4.362 4.470 0.007 0.000 0.285 242 S C 0.074 174.677 174.600 0.005 0.000 1.283 242 S CA 0.708 58.912 58.200 0.006 0.000 1.072 242 S CB 0.153 63.356 63.200 0.006 0.000 0.867 242 S HN 0.000 8.314 8.310 0.006 0.000 0.492 243 A N 4.363 127.186 122.820 0.005 0.000 2.312 243 A HA 0.278 4.600 4.320 0.004 0.000 0.326 243 A C -0.693 176.894 177.584 0.004 0.000 1.172 243 A CA -0.557 51.483 52.037 0.004 0.000 0.821 243 A CB 1.143 20.146 19.000 0.005 0.000 1.166 243 A HN -0.062 8.092 8.150 0.006 0.000 0.493 244 S N 2.179 117.881 115.700 0.003 0.000 2.601 244 S HA 0.214 4.685 4.470 0.002 0.000 0.312 244 S C -0.748 173.853 174.600 0.002 0.000 1.107 244 S CA -0.339 57.863 58.200 0.002 0.000 1.129 244 S CB -0.144 63.057 63.200 0.002 0.000 0.982 244 S HN 0.153 8.465 8.310 0.003 0.000 0.469 245 S N 3.119 118.820 115.700 0.002 0.000 2.572 245 S HA 0.168 4.639 4.470 0.001 0.000 0.274 245 S C -0.471 174.130 174.600 0.000 0.000 1.150 245 S CA 0.648 58.849 58.200 0.001 0.000 0.944 245 S CB 1.562 64.763 63.200 0.002 0.000 1.071 245 S HN 0.224 8.535 8.310 0.002 0.000 0.479 246 G N 2.595 111.395 108.800 -0.000 0.000 2.662 246 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.558 246 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.558 246 G C -2.053 172.846 174.900 -0.001 0.000 1.081 246 G CA -0.997 44.102 45.100 -0.001 0.000 1.261 246 G HN 0.179 8.469 8.290 0.000 0.000 0.559 247 P HA 0.090 4.509 4.420 -0.001 0.000 0.273 247 P C -1.146 176.153 177.300 -0.002 0.000 1.250 247 P CA -0.767 62.332 63.100 -0.001 0.000 0.793 247 P CB 0.776 32.476 31.700 -0.001 0.000 1.011 248 S N -0.151 115.548 115.700 -0.002 0.000 2.706 248 S HA 0.193 4.661 4.470 -0.003 0.000 0.270 248 S C -0.732 173.866 174.600 -0.002 0.000 1.163 248 S CA -0.002 58.196 58.200 -0.003 0.000 1.042 248 S CB 1.162 64.360 63.200 -0.003 0.000 1.079 248 S HN -0.009 8.300 8.310 -0.002 0.000 0.474 249 S N 4.269 119.967 115.700 -0.002 0.000 2.707 249 S HA 0.240 4.709 4.470 -0.002 0.000 0.312 249 S C -0.108 174.490 174.600 -0.003 0.000 1.116 249 S CA 0.135 58.333 58.200 -0.002 0.000 1.078 249 S CB 0.866 64.064 63.200 -0.002 0.000 0.997 249 S HN 0.261 8.569 8.310 -0.003 0.000 0.477 250 G N 0.000 108.798 108.800 -0.003 0.000 5.446 250 G HA2 0.000 nan 3.960 nan 0.000 0.244 250 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 250 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 250 G HN 0.000 8.289 8.290 -0.002 0.000 0.925