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 2jyg_1_A DATA FIRST_RESID 148 DATA SEQUENCE TSILDIRQGP KEPFRDYVDR FYKTLRAEQA SQEVKNAATE TLLVQNANPD DATA SEQUENCE CKTILKALGP GATLEEMMTA CQGVGGPGHK ARVL 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 148 T HA 0.000 4.340 4.350 -0.016 0.000 0.228 148 T C 0.000 174.680 174.700 -0.033 0.000 1.109 148 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 148 T CB 0.000 68.857 68.868 -0.019 0.000 0.612 149 S N 0.156 115.838 115.700 -0.030 0.000 2.686 149 S HA 0.168 4.603 4.470 -0.059 0.000 0.270 149 S C 1.240 175.802 174.600 -0.062 0.000 1.194 149 S CA -1.871 56.301 58.200 -0.046 0.000 0.990 149 S CB 1.190 64.371 63.200 -0.031 0.000 1.029 149 S HN -0.407 7.892 8.310 -0.018 0.000 0.560 150 I N 1.286 121.797 120.570 -0.098 0.000 2.928 150 I HA -0.104 3.960 4.170 -0.177 0.000 0.266 150 I C 1.243 177.342 176.117 -0.030 0.000 1.234 150 I CA 1.750 62.961 61.300 -0.148 0.000 1.483 150 I CB -0.794 37.031 38.000 -0.290 0.000 1.097 150 I HN 0.407 8.558 8.210 -0.098 0.000 0.455 151 L N -4.963 116.259 121.223 -0.001 0.000 2.131 151 L HA -0.187 4.196 4.340 0.070 0.000 0.210 151 L C 0.697 177.606 176.870 0.065 0.000 1.092 151 L CA 2.727 57.593 54.840 0.043 0.000 0.759 151 L CB -0.816 41.260 42.059 0.027 0.000 0.903 151 L HN -0.879 7.305 8.230 -0.020 0.034 0.435 152 D N -2.601 117.825 120.400 0.044 0.000 2.310 152 D HA -0.116 4.556 4.640 0.053 0.000 0.212 152 D C -0.303 176.058 176.300 0.102 0.000 0.965 152 D CA 1.626 55.659 54.000 0.056 0.000 0.879 152 D CB 0.823 41.643 40.800 0.032 0.000 0.921 152 D HN -0.557 7.816 8.370 0.019 0.008 0.510 153 I N 0.873 121.521 120.570 0.130 0.000 2.311 153 I HA -0.164 4.146 4.170 0.234 0.000 0.297 153 I C -1.448 174.950 176.117 0.468 0.000 1.131 153 I CA -0.296 61.153 61.300 0.248 0.000 1.289 153 I CB -1.826 36.271 38.000 0.162 0.000 1.446 153 I HN -0.492 7.582 8.210 0.086 0.187 0.524 154 R N 4.477 125.214 120.500 0.395 0.000 2.905 154 R HA 0.421 5.134 4.340 0.333 -0.173 0.260 154 R C -1.142 174.984 176.300 -0.291 0.000 1.086 154 R CA -3.112 53.089 56.100 0.167 0.000 0.978 154 R CB 4.192 34.524 30.300 0.054 0.000 1.215 154 R HN -0.480 7.965 8.270 0.291 0.000 0.480 155 Q N 1.486 120.870 119.800 -0.693 0.000 2.452 155 Q HA -0.051 3.756 4.340 -0.889 0.000 0.230 155 Q C 0.244 176.113 176.000 -0.219 0.000 1.180 155 Q CA 0.411 55.813 55.803 -0.667 0.000 0.914 155 Q CB -0.201 28.199 28.738 -0.562 0.000 1.408 155 Q HN 0.308 8.272 8.270 -0.510 0.000 0.520 156 G N 4.958 113.697 108.800 -0.101 0.000 2.690 156 G HA2 -0.053 3.892 3.960 -0.025 0.000 0.239 156 G HA3 -0.053 3.965 3.960 0.006 -0.055 0.239 156 G C -1.736 173.150 174.900 -0.023 0.000 1.233 156 G CA -1.336 43.747 45.100 -0.028 0.000 0.847 156 G HN 0.167 8.726 8.290 -0.065 -0.308 0.588 157 P HA 0.013 4.427 4.420 -0.011 0.000 0.212 157 P C 0.196 177.499 177.300 0.006 0.000 1.179 157 P CA 1.505 64.601 63.100 -0.006 0.000 0.898 157 P CB 0.645 32.342 31.700 -0.004 0.000 0.775 158 K N -1.736 118.670 120.400 0.010 0.000 2.366 158 K HA -0.029 4.299 4.320 0.014 0.000 0.198 158 K C 0.437 177.051 176.600 0.024 0.000 1.044 158 K CA 0.254 56.550 56.287 0.015 0.000 0.973 158 K CB 0.451 32.959 32.500 0.013 0.000 0.767 158 K HN -0.236 8.019 8.250 0.009 0.000 0.475 159 E N -0.133 120.084 120.200 0.028 0.000 2.289 159 E HA 0.138 4.513 4.350 0.042 0.000 0.278 159 E C -1.656 174.981 176.600 0.062 0.000 1.032 159 E CA -2.901 53.526 56.400 0.044 0.000 0.854 159 E CB 0.644 30.374 29.700 0.051 0.000 1.046 159 E HN -0.364 8.044 8.360 0.021 -0.035 0.409 160 P HA 0.129 4.618 4.420 0.114 0.000 0.275 160 P C -0.188 177.223 177.300 0.185 0.000 1.266 160 P CA -1.211 61.958 63.100 0.115 0.000 0.793 160 P CB 0.973 32.729 31.700 0.094 0.000 1.074 161 F N 0.854 120.848 119.950 0.073 0.000 2.325 161 F HA -0.363 4.297 4.527 0.221 0.000 0.299 161 F C 1.201 177.080 175.800 0.132 0.000 1.090 161 F CA 3.527 61.613 58.000 0.144 0.000 1.392 161 F CB 0.614 39.670 39.000 0.093 0.000 1.053 161 F HN 0.572 9.072 8.300 0.334 0.000 0.521 162 R N -0.910 119.630 120.500 0.067 0.000 2.066 162 R HA -0.363 3.880 4.340 -0.162 0.000 0.232 162 R C 1.337 177.574 176.300 -0.106 0.000 1.131 162 R CA 4.355 60.416 56.100 -0.066 0.000 0.955 162 R CB -1.140 29.163 30.300 0.006 0.000 0.851 162 R HN -0.054 8.296 8.270 0.166 0.020 0.432 163 D N -2.165 118.227 120.400 -0.014 0.000 2.178 163 D HA -0.183 4.444 4.640 -0.022 0.000 0.202 163 D C 1.954 178.267 176.300 0.022 0.000 0.974 163 D CA 3.437 57.439 54.000 0.004 0.000 0.841 163 D CB -0.784 40.041 40.800 0.043 0.000 0.953 163 D HN 0.163 8.553 8.370 0.034 0.000 0.478 164 Y N 1.703 121.933 120.300 -0.117 0.000 2.200 164 Y HA -0.289 4.333 4.550 -0.025 -0.088 0.290 164 Y C 1.493 177.305 175.900 -0.146 0.000 1.137 164 Y CA 2.588 60.623 58.100 -0.108 0.000 1.163 164 Y CB -0.242 38.141 38.460 -0.129 0.000 0.988 164 Y HN -0.635 7.627 8.280 0.129 0.096 0.518 165 V N -0.102 119.465 119.914 -0.578 0.000 2.343 165 V HA -0.582 3.056 4.120 -0.803 0.000 0.247 165 V C 1.664 177.558 176.094 -0.333 0.000 1.051 165 V CA 5.006 66.906 62.300 -0.667 0.000 1.036 165 V CB -0.375 30.962 31.823 -0.810 0.000 0.654 165 V HN 0.074 7.781 8.190 -0.510 0.178 0.451 166 D N -0.924 119.322 120.400 -0.256 0.000 2.123 166 D HA -0.309 4.222 4.640 -0.183 0.000 0.196 166 D C 2.482 178.779 176.300 -0.006 0.000 0.992 166 D CA 3.446 57.369 54.000 -0.129 0.000 0.833 166 D CB 0.057 40.803 40.800 -0.089 0.000 0.954 166 D HN -0.121 8.098 8.370 -0.251 0.000 0.455 167 R N -1.264 119.233 120.500 -0.006 0.000 2.081 167 R HA -0.297 4.060 4.340 0.028 0.000 0.235 167 R C 2.053 178.387 176.300 0.057 0.000 1.131 167 R CA 2.387 58.508 56.100 0.035 0.000 0.960 167 R CB -0.668 29.672 30.300 0.068 0.000 0.856 167 R HN -0.289 7.883 8.270 -0.036 0.076 0.436 168 F N 1.546 121.426 119.950 -0.117 0.000 2.095 168 F HA -0.370 4.104 4.527 -0.088 0.000 0.298 168 F C 1.907 177.729 175.800 0.036 0.000 1.104 168 F CA 4.129 62.077 58.000 -0.087 0.000 1.232 168 F CB 0.025 38.893 39.000 -0.221 0.000 0.987 168 F HN 0.175 8.423 8.300 0.038 0.074 0.475 169 Y N -3.170 117.185 120.300 0.092 0.000 2.439 169 Y HA -0.325 4.252 4.550 0.045 0.000 0.292 169 Y C 2.379 178.251 175.900 -0.047 0.000 1.130 169 Y CA 2.655 60.775 58.100 0.033 0.000 1.254 169 Y CB -0.842 37.641 38.460 0.038 0.000 1.000 169 Y HN 0.380 9.046 8.280 0.643 0.000 0.554 170 K N -1.363 119.099 120.400 0.103 0.000 2.031 170 K HA -0.247 4.098 4.320 0.041 0.000 0.205 170 K C 1.448 178.030 176.600 -0.029 0.000 1.049 170 K CA 3.198 59.503 56.287 0.030 0.000 0.939 170 K CB -0.047 32.467 32.500 0.023 0.000 0.717 170 K HN -0.216 7.863 8.250 0.120 0.243 0.438 171 T N -1.146 113.363 114.554 -0.076 0.000 2.857 171 T HA -0.041 4.261 4.350 -0.080 0.000 0.266 171 T C 2.102 176.702 174.700 -0.165 0.000 1.048 171 T CA 2.377 64.405 62.100 -0.119 0.000 1.139 171 T CB 0.530 69.311 68.868 -0.144 0.000 0.874 171 T HN -0.186 8.008 8.240 -0.076 0.000 0.455 172 L N 1.586 122.663 121.223 -0.244 0.000 2.012 172 L HA -0.288 3.884 4.340 -0.281 0.000 0.210 172 L C 0.635 177.414 176.870 -0.153 0.000 1.073 172 L CA 3.599 58.280 54.840 -0.265 0.000 0.748 172 L CB -0.970 40.862 42.059 -0.378 0.000 0.891 172 L HN 0.019 8.084 8.230 -0.274 0.000 0.431 173 R N -2.283 118.156 120.500 -0.102 0.000 2.319 173 R HA -0.134 4.166 4.340 -0.067 0.000 0.204 173 R C 0.547 176.818 176.300 -0.048 0.000 0.954 173 R CA 0.765 56.829 56.100 -0.060 0.000 1.066 173 R CB -0.162 30.125 30.300 -0.022 0.000 0.991 173 R HN -0.370 7.848 8.270 -0.087 0.000 0.486 174 A N -2.183 120.600 122.820 -0.062 0.000 2.169 174 A HA 0.071 4.370 4.320 -0.035 0.000 0.210 174 A C -0.359 177.195 177.584 -0.051 0.000 1.168 174 A CA 1.073 53.080 52.037 -0.049 0.000 0.813 174 A CB 0.949 19.920 19.000 -0.049 0.000 0.861 174 A HN -0.142 7.785 8.150 -0.085 0.172 0.481 175 E N -2.708 117.453 120.200 -0.066 0.000 3.632 175 E HA -0.032 4.290 4.350 -0.047 0.000 0.149 175 E C -1.130 175.429 176.600 -0.068 0.000 0.970 175 E CA 0.004 56.368 56.400 -0.060 0.000 1.498 175 E CB 0.892 30.557 29.700 -0.059 0.000 1.095 175 E HN -0.710 7.467 8.360 -0.083 0.133 0.399 176 Q N 0.227 119.984 119.800 -0.072 0.000 2.858 176 Q HA -0.227 4.109 4.340 -0.097 -0.055 0.326 176 Q C -1.204 174.761 176.000 -0.058 0.000 1.176 176 Q CA 1.662 57.420 55.803 -0.075 0.000 1.124 176 Q CB -0.840 27.859 28.738 -0.065 0.000 1.044 176 Q HN -0.158 8.072 8.270 -0.068 0.000 0.423 177 A N 5.175 127.958 122.820 -0.062 0.000 0.000 177 A HA 0.222 4.518 4.320 -0.041 0.000 0.000 177 A C -1.927 175.629 177.584 -0.047 0.000 0.000 177 A CA 0.197 52.206 52.037 -0.047 0.000 0.000 177 A CB 2.005 20.982 19.000 -0.039 0.000 0.000 177 A HN 0.024 8.128 8.150 -0.077 0.000 0.000 178 S N -1.007 114.671 115.700 -0.035 0.000 2.622 178 S HA 0.119 4.570 4.470 -0.031 0.000 0.275 178 S C 0.359 174.947 174.600 -0.021 0.000 1.112 178 S CA -0.131 58.051 58.200 -0.030 0.000 0.837 178 S CB 1.572 64.752 63.200 -0.032 0.000 1.082 178 S HN -0.074 8.218 8.310 -0.030 0.000 0.456 179 Q N 1.485 121.275 119.800 -0.016 0.000 2.439 179 Q HA -0.098 4.235 4.340 -0.012 0.000 0.211 179 Q C -0.636 175.359 176.000 -0.009 0.000 0.978 179 Q CA 1.740 57.537 55.803 -0.011 0.000 0.897 179 Q CB 0.440 29.173 28.738 -0.009 0.000 0.956 179 Q HN 0.129 8.389 8.270 -0.016 0.000 0.483 180 E N -3.970 116.224 120.200 -0.010 0.000 3.124 180 E HA 0.035 4.381 4.350 -0.007 0.000 0.331 180 E C -1.575 175.020 176.600 -0.008 0.000 1.139 180 E CA -0.539 55.856 56.400 -0.007 0.000 0.949 180 E CB 0.428 30.127 29.700 -0.003 0.000 1.423 180 E HN -0.312 7.981 8.360 -0.013 0.059 0.388 181 V N 2.080 121.986 119.914 -0.014 0.000 2.343 181 V HA -0.466 3.643 4.120 -0.018 0.000 0.247 181 V C 0.674 176.762 176.094 -0.010 0.000 1.051 181 V CA 2.294 64.584 62.300 -0.017 0.000 1.036 181 V CB 0.086 31.894 31.823 -0.026 0.000 0.654 181 V HN 0.012 8.193 8.190 -0.015 0.000 0.451 182 K N -1.563 118.832 120.400 -0.008 0.000 1.991 182 K HA -0.289 4.028 4.320 -0.005 0.000 0.212 182 K C 1.211 177.811 176.600 0.000 0.000 1.049 182 K CA 2.855 59.140 56.287 -0.004 0.000 0.932 182 K CB -0.261 32.236 32.500 -0.004 0.000 0.717 182 K HN 0.100 8.344 8.250 -0.009 0.000 0.441 183 N N -2.689 116.012 118.700 0.001 0.000 2.289 183 N HA -0.168 4.575 4.740 0.005 0.000 0.184 183 N C -0.175 175.341 175.510 0.009 0.000 1.016 183 N CA 1.189 54.242 53.050 0.005 0.000 0.872 183 N CB -0.029 38.461 38.487 0.004 0.000 0.973 183 N HN -0.225 8.154 8.380 -0.001 0.000 0.433 184 A N -0.520 122.304 122.820 0.008 0.000 2.406 184 A HA -0.028 4.304 4.320 0.020 0.000 0.243 184 A C -1.102 176.495 177.584 0.021 0.000 1.082 184 A CA 0.147 52.193 52.037 0.015 0.000 0.786 184 A CB 0.732 19.737 19.000 0.008 0.000 1.029 184 A HN -0.247 7.677 8.150 0.002 0.228 0.495 185 A N 2.776 125.619 122.820 0.038 0.000 2.605 185 A HA 0.300 4.638 4.320 0.030 0.000 0.293 185 A C 0.147 177.779 177.584 0.079 0.000 1.216 185 A CA -0.845 51.218 52.037 0.043 0.000 0.742 185 A CB 1.003 20.025 19.000 0.035 0.000 1.170 185 A HN 0.044 8.223 8.150 0.048 0.000 0.443 186 T N 2.734 117.342 114.554 0.089 0.000 2.594 186 T HA -0.532 4.024 4.350 0.344 0.000 0.266 186 T C 1.238 176.011 174.700 0.123 0.000 1.070 186 T CA 4.200 66.426 62.100 0.210 0.000 1.166 186 T CB -0.348 68.596 68.868 0.127 0.000 0.862 186 T HN 0.384 8.654 8.240 0.049 0.000 0.436 187 E N 1.094 121.298 120.200 0.007 0.000 2.147 187 E HA -0.389 3.867 4.350 -0.156 0.000 0.199 187 E C 1.598 178.187 176.600 -0.018 0.000 1.005 187 E CA 3.466 59.835 56.400 -0.051 0.000 0.810 187 E CB -1.183 28.519 29.700 0.002 0.000 0.736 187 E HN 0.290 8.663 8.360 0.021 0.000 0.460 188 T N 1.182 115.759 114.554 0.038 0.000 2.867 188 T HA -0.207 4.171 4.350 0.046 0.000 0.268 188 T C 2.202 176.961 174.700 0.097 0.000 1.057 188 T CA 3.309 65.444 62.100 0.058 0.000 1.136 188 T CB -0.325 68.577 68.868 0.055 0.000 0.874 188 T HN -0.023 8.119 8.240 0.048 0.127 0.466 189 L N 1.640 122.963 121.223 0.166 0.000 2.027 189 L HA -0.269 4.197 4.340 0.211 0.000 0.206 189 L C 1.985 179.045 176.870 0.318 0.000 1.074 189 L CA 3.140 58.157 54.840 0.294 0.000 0.745 189 L CB -0.286 42.032 42.059 0.431 0.000 0.898 189 L HN 0.028 8.236 8.230 0.182 0.131 0.433 190 L N -0.161 121.042 121.223 -0.034 0.000 2.012 190 L HA -0.301 3.962 4.340 -0.128 0.000 0.210 190 L C 2.167 179.119 176.870 0.136 0.000 1.073 190 L CA 3.489 58.131 54.840 -0.331 0.000 0.748 190 L CB -0.054 41.351 42.059 -1.089 0.000 0.891 190 L HN 0.322 8.414 8.230 -0.230 0.000 0.431 191 V N -1.003 118.963 119.914 0.088 0.000 2.307 191 V HA -0.583 3.639 4.120 0.170 0.000 0.245 191 V C 2.530 178.701 176.094 0.128 0.000 1.045 191 V CA 4.931 67.306 62.300 0.125 0.000 1.024 191 V CB -0.189 31.678 31.823 0.074 0.000 0.651 191 V HN -0.059 8.142 8.190 0.019 0.000 0.449 192 Q N -0.867 119.008 119.800 0.125 0.000 2.119 192 Q HA -0.348 4.043 4.340 0.086 0.000 0.201 192 Q C 1.630 177.715 176.000 0.141 0.000 0.972 192 Q CA 3.278 59.149 55.803 0.114 0.000 0.847 192 Q CB 0.155 28.956 28.738 0.106 0.000 0.903 192 Q HN 0.263 8.425 8.270 0.121 0.181 0.433 193 N N -2.757 116.074 118.700 0.219 0.000 2.383 193 N HA -0.049 4.798 4.740 0.178 0.000 0.192 193 N C -1.927 173.731 175.510 0.246 0.000 1.141 193 N CA -0.609 52.595 53.050 0.258 0.000 0.851 193 N CB 0.861 39.581 38.487 0.389 0.000 0.976 193 N HN 0.469 8.789 8.380 0.257 0.214 0.465 194 A N -1.828 121.111 122.820 0.198 0.000 2.282 194 A HA 0.254 4.475 4.320 -0.164 0.000 0.319 194 A C -0.294 177.287 177.584 -0.005 0.000 1.121 194 A CA -1.359 50.714 52.037 0.061 0.000 0.836 194 A CB 1.435 20.562 19.000 0.211 0.000 1.146 194 A HN -0.585 7.524 8.150 0.191 0.157 0.494 195 N N 0.534 119.189 118.700 -0.075 0.000 2.174 195 N HA -0.144 4.569 4.740 -0.045 0.000 0.215 195 N C 0.187 175.687 175.510 -0.016 0.000 1.322 195 N CA 0.003 53.024 53.050 -0.049 0.000 0.880 195 N CB -0.951 37.500 38.487 -0.061 0.000 1.090 195 N HN -0.109 8.446 8.380 -0.152 -0.266 0.436 196 P HA -0.041 4.380 4.420 0.001 0.000 0.214 196 P C 1.255 178.547 177.300 -0.013 0.000 1.162 196 P CA 2.777 65.872 63.100 -0.007 0.000 0.871 196 P CB 0.373 32.069 31.700 -0.006 0.000 0.783 197 D N -0.751 119.636 120.400 -0.021 0.000 2.106 197 D HA -0.294 4.332 4.640 -0.023 0.000 0.191 197 D C 1.905 178.183 176.300 -0.037 0.000 0.997 197 D CA 4.837 58.821 54.000 -0.028 0.000 0.834 197 D CB -0.162 40.619 40.800 -0.032 0.000 0.956 197 D HN 0.211 8.568 8.370 -0.022 0.000 0.448 198 C N -1.587 117.686 119.300 -0.045 0.000 2.403 198 C HA -0.486 3.916 4.460 -0.095 0.000 0.277 198 C C 1.419 176.387 174.990 -0.036 0.000 1.248 198 C CA 3.957 62.937 59.018 -0.064 0.000 1.762 198 C CB -0.303 27.399 27.740 -0.063 0.000 2.014 198 C HN 0.352 8.556 8.230 -0.043 0.000 0.486 199 K N -0.325 120.069 120.400 -0.010 0.000 2.063 199 K HA -0.369 3.962 4.320 0.018 0.000 0.208 199 K C 1.979 178.576 176.600 -0.006 0.000 1.048 199 K CA 3.605 59.896 56.287 0.005 0.000 0.928 199 K CB -0.165 32.344 32.500 0.015 0.000 0.713 199 K HN -0.551 7.584 8.250 -0.009 0.109 0.442 200 T N 2.197 116.743 114.554 -0.014 0.000 2.746 200 T HA -0.319 4.025 4.350 -0.010 0.000 0.267 200 T C 2.124 176.809 174.700 -0.024 0.000 1.039 200 T CA 4.839 66.930 62.100 -0.016 0.000 1.142 200 T CB -0.130 68.729 68.868 -0.016 0.000 0.866 200 T HN -0.026 8.109 8.240 -0.016 0.096 0.444 201 I N 1.184 121.731 120.570 -0.038 0.000 2.286 201 I HA -0.489 3.654 4.170 -0.044 0.000 0.248 201 I C 1.800 177.888 176.117 -0.049 0.000 1.115 201 I CA 3.858 65.127 61.300 -0.052 0.000 1.392 201 I CB -0.611 37.341 38.000 -0.079 0.000 1.065 201 I HN 0.152 8.258 8.210 -0.042 0.079 0.418 202 L N -1.123 120.075 121.223 -0.042 0.000 2.156 202 L HA -0.405 3.913 4.340 -0.037 0.000 0.208 202 L C 1.809 178.672 176.870 -0.013 0.000 1.095 202 L CA 3.159 57.983 54.840 -0.027 0.000 0.770 202 L CB -0.698 41.356 42.059 -0.008 0.000 0.914 202 L HN 0.520 8.532 8.230 -0.039 0.195 0.439 203 K N -1.987 118.407 120.400 -0.010 0.000 2.097 203 K HA -0.405 3.915 4.320 0.001 0.000 0.205 203 K C 2.136 178.731 176.600 -0.008 0.000 1.050 203 K CA 3.167 59.451 56.287 -0.005 0.000 0.938 203 K CB -0.164 32.335 32.500 -0.002 0.000 0.718 203 K HN 0.052 8.080 8.250 -0.012 0.215 0.442 204 A N -1.900 120.911 122.820 -0.015 0.000 1.970 204 A HA -0.097 4.216 4.320 -0.012 0.000 0.216 204 A C 1.333 178.906 177.584 -0.017 0.000 1.170 204 A CA 1.811 53.838 52.037 -0.016 0.000 0.645 204 A CB -0.214 18.773 19.000 -0.020 0.000 0.816 204 A HN -0.421 7.615 8.150 -0.019 0.103 0.447 205 L N -1.558 119.652 121.223 -0.021 0.000 1.908 205 L HA -0.293 4.032 4.340 -0.024 0.000 0.227 205 L C 0.790 177.652 176.870 -0.012 0.000 1.087 205 L CA 2.415 57.242 54.840 -0.021 0.000 0.797 205 L CB 0.624 42.668 42.059 -0.026 0.000 0.893 205 L HN -0.354 7.666 8.230 -0.025 0.195 0.432 206 G N -7.122 101.674 108.800 -0.007 0.000 2.355 206 G HA2 0.087 4.046 3.960 -0.002 0.000 0.296 206 G HA3 0.087 4.046 3.960 -0.002 0.000 0.296 206 G C -2.933 171.969 174.900 0.003 0.000 1.507 206 G CA -0.159 44.940 45.100 -0.002 0.000 0.823 206 G HN -0.710 7.577 8.290 -0.006 0.000 0.569 207 P HA -0.031 4.395 4.420 0.011 0.000 0.225 207 P C -0.875 176.432 177.300 0.011 0.000 1.768 207 P CA -0.740 62.365 63.100 0.009 0.000 0.943 207 P CB -1.851 29.854 31.700 0.009 0.000 1.936 208 G N -0.099 108.708 108.800 0.012 0.000 2.556 208 G HA2 -0.189 3.782 3.960 0.019 0.000 0.231 208 G HA3 -0.189 3.779 3.960 0.014 0.000 0.231 208 G C -1.053 173.855 174.900 0.015 0.000 1.687 208 G CA -0.104 45.005 45.100 0.015 0.000 0.917 208 G HN 0.055 8.271 8.290 0.011 0.081 0.492 209 A N 0.270 123.099 122.820 0.015 0.000 2.313 209 A HA 0.229 4.554 4.320 0.008 0.000 0.261 209 A C -0.531 177.067 177.584 0.023 0.000 1.090 209 A CA -0.594 51.450 52.037 0.012 0.000 0.807 209 A CB 1.154 20.156 19.000 0.003 0.000 1.055 209 A HN -0.310 7.850 8.150 0.016 0.000 0.492 210 T N 0.439 115.004 114.554 0.019 0.000 2.868 210 T HA 0.053 4.424 4.350 0.034 0.000 0.292 210 T C 1.496 176.221 174.700 0.042 0.000 1.028 210 T CA -0.761 61.356 62.100 0.028 0.000 1.059 210 T CB 1.106 69.985 68.868 0.018 0.000 0.991 210 T HN 0.114 8.360 8.240 0.011 0.000 0.531 211 L N 5.058 126.313 121.223 0.053 0.000 2.043 211 L HA -0.403 4.003 4.340 0.110 0.000 0.212 211 L C 1.429 178.347 176.870 0.081 0.000 1.075 211 L CA 4.475 59.360 54.840 0.075 0.000 0.752 211 L CB -0.275 41.807 42.059 0.039 0.000 0.891 211 L HN 0.461 8.719 8.230 0.047 0.000 0.432 212 E N -3.115 117.111 120.200 0.043 0.000 2.110 212 E HA -0.434 3.942 4.350 0.044 0.000 0.193 212 E C 2.330 178.936 176.600 0.011 0.000 0.988 212 E CA 3.327 59.745 56.400 0.030 0.000 0.804 212 E CB -0.587 29.121 29.700 0.014 0.000 0.745 212 E HN 0.437 8.820 8.360 0.032 -0.003 0.458 213 E N -0.281 119.922 120.200 0.004 0.000 2.107 213 E HA -0.192 4.139 4.350 -0.032 0.000 0.191 213 E C 2.386 178.955 176.600 -0.052 0.000 0.982 213 E CA 2.430 58.816 56.400 -0.022 0.000 0.809 213 E CB -0.534 29.157 29.700 -0.015 0.000 0.756 213 E HN -0.612 7.629 8.360 0.015 0.128 0.459 214 M N -0.339 119.248 119.600 -0.021 0.000 2.099 214 M HA -0.448 3.958 4.480 -0.125 0.000 0.262 214 M C 2.138 178.220 176.300 -0.364 0.000 1.067 214 M CA 4.929 60.178 55.300 -0.085 0.000 1.124 214 M CB 0.195 32.879 32.600 0.138 0.000 1.353 214 M HN 0.341 8.456 8.290 0.031 0.194 0.410 215 M N -2.015 117.530 119.600 -0.091 0.000 2.254 215 M HA -0.227 3.847 4.480 -0.678 0.000 0.265 215 M C 1.708 177.917 176.300 -0.152 0.000 1.066 215 M CA 3.718 58.955 55.300 -0.104 0.000 1.123 215 M CB -1.082 31.693 32.600 0.292 0.000 1.388 215 M HN 0.506 8.864 8.290 0.114 0.000 0.425 216 T N 2.525 117.020 114.554 -0.098 0.000 2.821 216 T HA -0.349 3.972 4.350 -0.049 0.000 0.267 216 T C 1.908 176.537 174.700 -0.118 0.000 1.046 216 T CA 4.828 66.881 62.100 -0.079 0.000 1.139 216 T CB -0.238 68.597 68.868 -0.056 0.000 0.871 216 T HN -0.182 7.817 8.240 -0.068 0.200 0.454 217 A N 0.862 123.582 122.820 -0.167 0.000 1.897 217 A HA -0.259 3.992 4.320 -0.115 0.000 0.215 217 A C 1.571 179.030 177.584 -0.209 0.000 1.181 217 A CA 3.217 55.155 52.037 -0.164 0.000 0.620 217 A CB -0.891 18.015 19.000 -0.157 0.000 0.821 217 A HN 0.002 8.041 8.150 -0.185 0.000 0.443 218 C N -1.615 117.464 119.300 -0.369 0.000 2.432 218 C HA -0.380 3.899 4.460 -0.302 0.000 0.277 218 C C 2.469 177.352 174.990 -0.178 0.000 1.249 218 C CA 3.463 62.249 59.018 -0.386 0.000 1.725 218 C CB -1.426 25.799 27.740 -0.860 0.000 2.028 218 C HN -0.124 7.802 8.230 -0.506 0.000 0.477 219 Q N -1.135 118.584 119.800 -0.135 0.000 2.226 219 Q HA -0.219 4.113 4.340 -0.015 0.000 0.204 219 Q C 1.750 177.731 176.000 -0.032 0.000 0.975 219 Q CA 2.760 58.539 55.803 -0.041 0.000 0.866 219 Q CB -0.363 28.373 28.738 -0.004 0.000 0.915 219 Q HN 0.224 8.278 8.270 -0.173 0.112 0.440 220 G N -3.146 105.620 108.800 -0.057 0.000 2.464 220 G HA2 -0.159 3.791 3.960 -0.016 0.000 0.217 220 G HA3 -0.159 3.772 3.960 -0.049 0.000 0.217 220 G C -0.371 174.506 174.900 -0.038 0.000 1.138 220 G CA -0.191 44.885 45.100 -0.039 0.000 0.793 220 G HN -0.709 7.372 8.290 -0.090 0.155 0.539 221 V N 2.415 122.296 119.914 -0.056 0.000 2.843 221 V HA -0.435 3.658 4.120 -0.046 0.000 0.305 221 V C 0.550 176.628 176.094 -0.027 0.000 1.120 221 V CA 2.246 64.518 62.300 -0.047 0.000 1.254 221 V CB 0.709 32.496 31.823 -0.059 0.000 0.901 221 V HN -0.694 7.293 8.190 -0.080 0.155 0.503 222 G N 6.385 115.171 108.800 -0.022 0.000 2.880 222 G HA2 -0.264 3.688 3.960 -0.014 0.000 0.617 222 G HA3 -0.264 3.688 3.960 -0.012 0.000 0.617 222 G C -0.904 173.990 174.900 -0.010 0.000 1.493 222 G CA -0.804 44.287 45.100 -0.014 0.000 0.916 222 G HN 0.068 8.343 8.290 -0.025 0.000 0.553 223 G N 0.159 108.955 108.800 -0.006 0.000 2.249 223 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.281 223 G HA3 -0.197 3.762 3.960 -0.003 0.000 0.281 223 G C -1.248 173.653 174.900 0.001 0.000 0.862 223 G CA -0.565 44.534 45.100 -0.003 0.000 1.237 223 G HN 0.024 8.310 8.290 -0.007 0.000 0.340 224 P HA 0.070 4.499 4.420 0.015 0.000 0.277 224 P C -0.738 176.575 177.300 0.023 0.000 1.271 224 P CA -0.608 62.501 63.100 0.014 0.000 0.795 224 P CB 0.850 32.557 31.700 0.012 0.000 1.101 225 G N -0.555 108.271 108.800 0.043 0.000 2.455 225 G HA2 -0.032 3.953 3.960 0.041 0.000 0.298 225 G HA3 -0.032 3.937 3.960 0.014 0.000 0.298 225 G C -1.748 173.202 174.900 0.084 0.000 1.349 225 G CA 0.592 45.717 45.100 0.042 0.000 1.220 225 G HN -0.204 8.123 8.290 0.062 0.000 0.598 226 H N 1.899 120.965 119.070 -0.008 0.000 2.957 226 H HA 0.164 4.717 4.556 -0.005 0.000 0.122 226 H C 0.038 175.363 175.328 -0.006 0.000 1.223 226 H CA 0.404 56.448 56.048 -0.007 0.000 1.153 226 H CB 0.582 30.339 29.762 -0.008 0.000 0.756 226 H HN 0.354 8.701 8.280 0.112 0.000 0.228 227 K N 3.333 123.860 120.400 0.211 0.000 2.543 227 K HA -0.152 4.251 4.320 0.138 0.000 0.279 227 K C -1.881 174.763 176.600 0.073 0.000 1.001 227 K CA 0.583 56.939 56.287 0.116 0.000 1.088 227 K CB 0.373 32.906 32.500 0.055 0.000 0.863 227 K HN 0.082 8.443 8.250 0.184 0.000 0.488 228 A N 3.910 126.765 122.820 0.058 0.000 2.401 228 A HA 0.150 4.484 4.320 0.023 0.000 0.313 228 A C -2.155 175.444 177.584 0.025 0.000 1.013 228 A CA -0.510 51.545 52.037 0.030 0.000 1.034 228 A CB 0.851 19.861 19.000 0.016 0.000 1.324 228 A HN 0.137 8.326 8.150 0.066 0.000 0.366 229 R N 1.286 121.797 120.500 0.018 0.000 3.012 229 R HA 0.638 4.985 4.340 0.011 0.000 0.287 229 R C -2.399 173.907 176.300 0.009 0.000 0.990 229 R CA -0.876 55.232 56.100 0.014 0.000 0.839 229 R CB 0.667 30.977 30.300 0.017 0.000 1.317 229 R HN 0.136 8.415 8.270 0.015 0.000 0.518 230 V N 1.115 121.033 119.914 0.007 0.000 2.769 230 V HA 0.534 4.657 4.120 0.005 0.000 0.312 230 V C -0.922 175.175 176.094 0.005 0.000 1.061 230 V CA -0.799 61.505 62.300 0.005 0.000 0.931 230 V CB 1.966 33.791 31.823 0.004 0.000 1.010 230 V HN 0.585 8.779 8.190 0.007 0.000 0.433 231 L N 0.000 121.225 121.223 0.004 0.000 2.949 231 L HA 0.000 4.342 4.340 0.003 0.000 0.249 231 L CA 0.000 54.842 54.840 0.003 0.000 0.813 231 L CB 0.000 42.060 42.059 0.003 0.000 0.961 231 L HN 0.000 8.232 8.230 0.003 0.000 0.502