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 2k86_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXSSRRNAWG NLSYADLITR AIESSPDKRL TLSQIYEWMV RCVPYFKDKG DATA SEQUENCE DSNSSAGWKN SIRHNLSLHS RFMRVQNEGT GKSSWWIINP DGGKSGKAPR DATA SEQUENCE RRA 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 3.956 3.960 -0.007 0.000 0.244 -1 G C 0.000 174.894 174.900 -0.011 0.000 0.946 -1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 152 S N 4.011 119.699 115.700 -0.021 0.000 2.395 152 S HA -0.057 4.403 4.470 -0.017 0.000 0.225 152 S C 0.137 174.725 174.600 -0.020 0.000 1.027 152 S CA 1.523 59.712 58.200 -0.018 0.000 0.965 152 S CB 0.514 63.707 63.200 -0.012 0.000 0.812 152 S HN 0.398 8.698 8.310 -0.018 0.000 0.482 153 R N 1.408 121.896 120.500 -0.021 0.000 2.532 153 R HA 0.168 4.497 4.340 -0.020 0.000 0.295 153 R C -1.976 174.302 176.300 -0.036 0.000 0.968 153 R CA -0.491 55.597 56.100 -0.021 0.000 0.916 153 R CB 1.615 31.910 30.300 -0.010 0.000 1.124 153 R HN -0.236 8.022 8.270 -0.020 0.000 0.463 154 R N 1.750 122.223 120.500 -0.045 0.000 2.808 154 R HA 0.278 4.565 4.340 -0.088 0.000 0.272 154 R C -1.934 174.312 176.300 -0.090 0.000 0.995 154 R CA -1.138 54.913 56.100 -0.081 0.000 0.917 154 R CB 2.314 32.555 30.300 -0.098 0.000 1.217 154 R HN 0.153 8.403 8.270 -0.033 0.000 0.471 155 N N 1.005 119.598 118.700 -0.178 0.000 2.416 155 N HA 0.009 4.715 4.740 -0.056 0.000 0.265 155 N C 0.007 175.361 175.510 -0.259 0.000 1.195 155 N CA 0.175 53.070 53.050 -0.259 0.000 0.943 155 N CB 0.287 38.362 38.487 -0.685 0.000 1.115 155 N HN 0.376 8.629 8.380 -0.213 0.000 0.481 156 A N 6.092 128.900 122.820 -0.020 0.000 2.281 156 A HA -0.018 4.279 4.320 -0.038 0.000 0.231 156 A C -0.866 176.804 177.584 0.143 0.000 1.317 156 A CA 0.909 52.966 52.037 0.034 0.000 0.959 156 A CB -0.939 18.105 19.000 0.072 0.000 0.900 156 A HN 0.697 8.901 8.150 0.089 0.000 0.497 157 W N -6.101 115.199 121.300 -0.000 0.000 4.168 157 W HA 0.157 4.826 4.660 0.016 0.000 0.211 157 W C -0.902 175.628 176.519 0.018 0.000 1.002 157 W CA 0.704 58.056 57.345 0.012 0.000 1.903 157 W CB 0.471 29.941 29.460 0.017 0.000 0.828 157 W HN -0.476 7.355 8.180 -0.325 0.154 0.876 158 G N -1.940 106.414 108.800 -0.744 0.000 2.762 158 G HA2 -0.009 3.824 3.960 -0.210 0.000 0.209 158 G HA3 -0.009 3.285 3.960 -1.109 0.000 0.209 158 G C -0.258 174.376 174.900 -0.444 0.000 1.134 158 G CA -0.410 44.309 45.100 -0.635 0.000 0.781 158 G HN -0.415 6.941 8.290 -1.556 0.000 0.528 159 N N -0.055 118.371 118.700 -0.457 0.000 2.279 159 N HA 0.125 4.695 4.740 -0.282 0.000 0.226 159 N C -0.664 174.703 175.510 -0.237 0.000 1.126 159 N CA -0.696 52.168 53.050 -0.310 0.000 0.846 159 N CB 0.785 39.101 38.487 -0.285 0.000 1.050 159 N HN -0.056 7.895 8.380 -0.547 0.100 0.502 160 L N -1.844 119.246 121.223 -0.221 0.000 2.436 160 L HA -0.144 4.110 4.340 -0.143 0.000 0.265 160 L C -0.148 176.556 176.870 -0.276 0.000 1.168 160 L CA 0.825 55.557 54.840 -0.180 0.000 0.815 160 L CB 0.805 42.798 42.059 -0.109 0.000 1.109 160 L HN -0.447 7.546 8.230 -0.225 0.102 0.462 161 S N 0.668 116.230 115.700 -0.230 0.000 2.686 161 S HA 0.091 4.267 4.470 -0.489 0.000 0.270 161 S C 0.807 175.216 174.600 -0.319 0.000 1.194 161 S CA -0.720 57.293 58.200 -0.312 0.000 0.990 161 S CB 1.360 64.486 63.200 -0.124 0.000 1.029 161 S HN 0.504 9.155 8.310 -0.143 -0.426 0.560 162 Y N 0.841 121.061 120.300 -0.133 0.000 2.145 162 Y HA -0.367 4.097 4.550 -0.142 0.000 0.286 162 Y C 2.124 178.021 175.900 -0.005 0.000 1.145 162 Y CA 4.812 62.853 58.100 -0.099 0.000 1.148 162 Y CB -0.661 37.750 38.460 -0.082 0.000 0.981 162 Y HN 0.683 8.792 8.280 -0.286 0.000 0.507 163 A N -2.216 120.727 122.820 0.205 0.000 1.940 163 A HA -0.433 4.089 4.320 0.336 0.000 0.219 163 A C 1.355 179.107 177.584 0.279 0.000 1.176 163 A CA 3.490 55.721 52.037 0.323 0.000 0.631 163 A CB -0.811 18.414 19.000 0.374 0.000 0.814 163 A HN 0.302 8.576 8.150 0.206 0.000 0.446 164 D N -0.766 119.703 120.400 0.114 0.000 2.097 164 D HA -0.265 4.409 4.640 0.057 0.000 0.195 164 D C 2.300 178.638 176.300 0.063 0.000 0.989 164 D CA 3.461 57.494 54.000 0.055 0.000 0.827 164 D CB -0.426 40.367 40.800 -0.013 0.000 0.966 164 D HN -0.262 8.040 8.370 0.067 0.109 0.456 165 L N -0.959 120.290 121.223 0.045 0.000 2.046 165 L HA -0.448 3.929 4.340 0.061 0.000 0.208 165 L C 2.184 179.096 176.870 0.070 0.000 1.077 165 L CA 3.403 58.277 54.840 0.056 0.000 0.747 165 L CB -0.473 41.622 42.059 0.060 0.000 0.896 165 L HN -0.164 7.998 8.230 0.010 0.074 0.432 166 I N -1.804 118.824 120.570 0.097 0.000 2.163 166 I HA -0.597 3.603 4.170 0.051 0.000 0.243 166 I C 1.948 178.168 176.117 0.172 0.000 1.085 166 I CA 4.065 65.436 61.300 0.118 0.000 1.347 166 I CB -0.903 37.176 38.000 0.132 0.000 1.044 166 I HN 0.035 8.314 8.210 0.114 0.000 0.408 167 T N 2.333 117.009 114.554 0.204 0.000 2.720 167 T HA -0.399 4.030 4.350 0.131 0.000 0.268 167 T C 1.880 176.613 174.700 0.055 0.000 1.037 167 T CA 5.150 67.320 62.100 0.117 0.000 1.144 167 T CB -0.431 68.468 68.868 0.052 0.000 0.864 167 T HN -0.052 8.334 8.240 0.244 0.000 0.444 168 R N -0.145 120.390 120.500 0.059 0.000 2.096 168 R HA -0.413 3.947 4.340 0.033 0.000 0.240 168 R C 2.253 178.578 176.300 0.042 0.000 1.139 168 R CA 2.802 58.931 56.100 0.049 0.000 0.952 168 R CB -1.220 29.124 30.300 0.073 0.000 0.854 168 R HN 0.299 8.423 8.270 0.072 0.190 0.436 169 A N -0.446 122.413 122.820 0.065 0.000 1.855 169 A HA -0.148 4.250 4.320 0.130 0.000 0.215 169 A C 3.030 180.586 177.584 -0.046 0.000 1.191 169 A CA 2.644 54.731 52.037 0.082 0.000 0.613 169 A CB -0.495 18.588 19.000 0.138 0.000 0.829 169 A HN -0.194 8.001 8.150 0.074 0.000 0.442 170 I N -1.583 118.982 120.570 -0.008 0.000 2.264 170 I HA -0.609 3.509 4.170 -0.088 0.000 0.248 170 I C 1.815 177.847 176.117 -0.140 0.000 1.111 170 I CA 4.251 65.520 61.300 -0.051 0.000 1.382 170 I CB -0.311 37.728 38.000 0.065 0.000 1.060 170 I HN 0.375 8.619 8.210 0.057 0.000 0.418 171 E N -2.266 117.872 120.200 -0.103 0.000 2.274 171 E HA -0.193 4.085 4.350 -0.121 0.000 0.194 171 E C 0.595 177.085 176.600 -0.182 0.000 0.996 171 E CA 2.097 58.426 56.400 -0.119 0.000 0.840 171 E CB -0.322 29.337 29.700 -0.068 0.000 0.772 171 E HN 0.295 8.517 8.360 -0.052 0.107 0.491 172 S N -3.212 112.346 115.700 -0.237 0.000 2.631 172 S HA -0.003 4.342 4.470 -0.207 0.000 0.217 172 S C -0.540 173.584 174.600 -0.793 0.000 0.958 172 S CA 0.500 58.511 58.200 -0.315 0.000 0.920 172 S CB 0.533 63.659 63.200 -0.122 0.000 0.776 172 S HN -0.575 7.461 8.310 -0.199 0.154 0.517 173 S N 2.713 117.939 115.700 -0.790 0.000 2.690 173 S HA 0.344 3.633 4.470 -1.968 0.000 0.285 173 S C -1.558 172.736 174.600 -0.511 0.000 1.135 173 S CA -1.578 55.999 58.200 -1.037 0.000 1.020 173 S CB 0.779 63.552 63.200 -0.712 0.000 1.159 173 S HN -0.686 7.130 8.310 -0.504 0.192 0.534 174 P HA 0.182 4.516 4.420 -0.142 0.000 0.212 174 P C -0.326 176.876 177.300 -0.164 0.000 1.171 174 P CA 1.518 64.520 63.100 -0.162 0.000 0.892 174 P CB 0.457 32.121 31.700 -0.060 0.000 0.769 175 D N -3.193 117.097 120.400 -0.183 0.000 2.369 175 D HA 0.088 4.630 4.640 -0.163 0.000 0.211 175 D C -0.279 175.906 176.300 -0.192 0.000 1.077 175 D CA 0.196 54.077 54.000 -0.198 0.000 0.842 175 D CB 0.637 41.274 40.800 -0.272 0.000 0.947 175 D HN 0.092 8.351 8.370 -0.185 0.000 0.509 176 K N -6.040 114.253 120.400 -0.178 0.000 3.547 176 K HA -0.474 3.953 4.320 -0.134 -0.187 0.309 176 K C -2.526 174.029 176.600 -0.075 0.000 1.324 176 K CA 1.426 57.638 56.287 -0.125 0.000 0.988 176 K CB -2.197 30.244 32.500 -0.099 0.000 1.261 176 K HN 0.160 8.234 8.250 -0.204 0.053 0.444 177 R N -3.980 116.442 120.500 -0.130 0.000 2.480 177 R HA 0.505 5.108 4.340 0.084 -0.213 0.306 177 R C -1.483 174.886 176.300 0.115 0.000 0.958 177 R CA -1.388 54.685 56.100 -0.044 0.000 0.861 177 R CB 2.327 32.468 30.300 -0.265 0.000 1.171 177 R HN -0.745 7.307 8.270 -0.215 0.089 0.445 178 L N 2.505 123.934 121.223 0.344 0.000 2.424 178 L HA 0.513 5.411 4.340 0.686 -0.147 0.258 178 L C 0.068 177.212 176.870 0.457 0.000 0.995 178 L CA -2.200 52.934 54.840 0.490 0.000 0.821 178 L CB 3.949 46.224 42.059 0.361 0.000 1.383 178 L HN 0.456 8.875 8.230 0.315 0.000 0.410 179 T N -1.383 113.376 114.554 0.342 0.000 2.766 179 T HA 0.046 4.553 4.350 0.082 -0.108 0.295 179 T C 1.500 176.500 174.700 0.500 0.000 1.024 179 T CA -1.357 60.900 62.100 0.262 0.000 1.018 179 T CB 1.581 70.479 68.868 0.051 0.000 1.002 179 T HN 0.295 9.068 8.240 0.353 -0.320 0.532 180 L N 1.016 122.587 121.223 0.580 0.000 2.131 180 L HA -0.226 4.259 4.340 0.241 0.000 0.210 180 L C 1.875 178.883 176.870 0.229 0.000 1.092 180 L CA 3.106 58.111 54.840 0.275 0.000 0.759 180 L CB -1.173 40.921 42.059 0.058 0.000 0.903 180 L HN 0.710 9.417 8.230 0.795 0.000 0.435 181 S N -1.374 114.457 115.700 0.219 0.000 2.345 181 S HA -0.365 4.225 4.470 0.200 0.000 0.220 181 S C 2.103 176.863 174.600 0.266 0.000 1.031 181 S CA 4.203 62.528 58.200 0.207 0.000 0.996 181 S CB -0.243 63.036 63.200 0.132 0.000 0.882 181 S HN -0.025 8.400 8.310 0.223 0.019 0.445 182 Q N 1.025 120.979 119.800 0.257 0.000 2.230 182 Q HA -0.178 4.432 4.340 0.193 -0.154 0.202 182 Q C 2.567 178.803 176.000 0.393 0.000 0.963 182 Q CA 2.657 58.635 55.803 0.292 0.000 0.866 182 Q CB -0.333 28.612 28.738 0.344 0.000 0.931 182 Q HN -0.318 8.098 8.270 0.244 0.000 0.452 183 I N 1.541 122.328 120.570 0.361 0.000 2.226 183 I HA -0.510 3.880 4.170 0.367 0.000 0.245 183 I C 1.753 177.991 176.117 0.201 0.000 1.100 183 I CA 4.449 65.930 61.300 0.301 0.000 1.374 183 I CB -0.118 38.016 38.000 0.223 0.000 1.057 183 I HN 0.548 8.857 8.210 0.348 0.110 0.413 184 Y N 0.733 121.067 120.300 0.057 0.000 2.128 184 Y HA -0.526 3.927 4.550 -0.162 0.000 0.284 184 Y C 0.906 176.826 175.900 0.034 0.000 1.154 184 Y CA 3.791 61.877 58.100 -0.022 0.000 1.149 184 Y CB -0.280 38.185 38.460 0.009 0.000 0.976 184 Y HN 0.117 8.470 8.280 0.309 0.113 0.505 185 E N -1.083 119.010 120.200 -0.179 0.000 2.072 185 E HA -0.402 3.588 4.350 -0.600 0.000 0.191 185 E C 2.168 178.646 176.600 -0.203 0.000 0.985 185 E CA 2.833 59.038 56.400 -0.324 0.000 0.801 185 E CB -0.714 28.864 29.700 -0.204 0.000 0.750 185 E HN -0.226 8.203 8.360 0.115 0.000 0.452 186 W N -0.186 121.081 121.300 -0.056 0.000 2.350 186 W HA -0.379 4.272 4.660 -0.014 0.000 0.289 186 W C 2.280 178.776 176.519 -0.039 0.000 1.215 186 W CA 3.353 60.685 57.345 -0.022 0.000 1.236 186 W CB -0.015 29.459 29.460 0.022 0.000 1.130 186 W HN 0.142 8.297 8.180 0.139 0.109 0.541 187 M N -0.859 118.832 119.600 0.151 0.000 2.064 187 M HA -0.502 4.052 4.480 0.124 0.000 0.260 187 M C 2.088 178.418 176.300 0.051 0.000 1.073 187 M CA 4.410 59.750 55.300 0.067 0.000 1.124 187 M CB 0.330 32.886 32.600 -0.072 0.000 1.326 187 M HN 0.268 8.511 8.290 0.117 0.117 0.410 188 V N -2.119 117.754 119.914 -0.069 0.000 2.527 188 V HA -0.410 3.747 4.120 0.061 0.000 0.255 188 V C 1.817 177.908 176.094 -0.006 0.000 1.081 188 V CA 3.262 65.532 62.300 -0.051 0.000 1.092 188 V CB -1.199 30.484 31.823 -0.232 0.000 0.673 188 V HN 0.019 8.086 8.190 -0.205 0.000 0.470 189 R N -2.695 117.802 120.500 -0.006 0.000 2.105 189 R HA -0.197 4.134 4.340 -0.015 0.000 0.239 189 R C 1.160 177.507 176.300 0.078 0.000 1.135 189 R CA 1.900 58.015 56.100 0.025 0.000 0.967 189 R CB -0.366 29.968 30.300 0.056 0.000 0.861 189 R HN -0.080 8.142 8.270 -0.028 0.032 0.442 190 C N -5.293 114.075 119.300 0.113 0.000 3.480 190 C HA 0.093 4.612 4.460 0.097 0.000 0.480 190 C C 0.435 175.509 174.990 0.139 0.000 1.410 190 C CA -0.789 58.300 59.018 0.119 0.000 2.172 190 C CB 2.758 30.576 27.740 0.131 0.000 3.162 190 C HN 0.027 8.187 8.230 0.122 0.143 0.635 191 V N 2.837 122.847 119.914 0.159 0.000 2.843 191 V HA 0.047 4.291 4.120 0.207 0.000 0.305 191 V C -1.116 175.116 176.094 0.230 0.000 1.065 191 V CA -0.308 62.119 62.300 0.211 0.000 1.116 191 V CB 1.400 33.378 31.823 0.258 0.000 0.968 191 V HN 0.171 8.335 8.190 0.146 0.113 0.487 192 P HA -0.015 4.534 4.420 0.216 0.000 0.218 192 P C 0.420 177.856 177.300 0.228 0.000 1.151 192 P CA 1.416 64.670 63.100 0.256 0.000 0.850 192 P CB 0.631 32.535 31.700 0.340 0.000 0.801 193 Y N -0.183 120.185 120.300 0.114 0.000 2.089 193 Y HA -0.352 4.181 4.550 -0.028 0.000 0.282 193 Y C 1.152 177.073 175.900 0.034 0.000 1.139 193 Y CA 3.764 61.880 58.100 0.026 0.000 1.123 193 Y CB 0.019 38.473 38.460 -0.010 0.000 0.980 193 Y HN 0.114 8.619 8.280 0.376 0.000 0.493 194 F N -5.296 114.861 119.950 0.346 0.000 2.816 194 F HA -0.110 4.605 4.527 0.313 0.000 0.302 194 F C 0.273 176.163 175.800 0.150 0.000 1.178 194 F CA 1.642 59.811 58.000 0.282 0.000 1.421 194 F CB -0.828 38.355 39.000 0.306 0.000 1.114 194 F HN -0.047 8.695 8.300 0.736 0.000 0.573 195 K N -0.992 119.539 120.400 0.219 0.000 2.007 195 K HA -0.347 4.051 4.320 0.129 0.000 0.206 195 K C 1.894 178.550 176.600 0.094 0.000 1.047 195 K CA 2.381 58.747 56.287 0.132 0.000 0.937 195 K CB -0.352 32.206 32.500 0.098 0.000 0.718 195 K HN -0.758 7.426 8.250 0.218 0.197 0.438 196 D N -0.803 119.617 120.400 0.033 0.000 2.097 196 D HA -0.272 4.375 4.640 0.011 0.000 0.195 196 D C 1.811 178.119 176.300 0.013 0.000 0.989 196 D CA 3.219 57.212 54.000 -0.011 0.000 0.827 196 D CB -0.043 40.699 40.800 -0.097 0.000 0.966 196 D HN -0.620 7.759 8.370 0.014 0.000 0.456 197 K N -2.858 117.536 120.400 -0.010 0.000 2.439 197 K HA -0.105 4.242 4.320 0.046 0.000 0.197 197 K C 1.959 178.722 176.600 0.272 0.000 1.041 197 K CA 0.299 56.620 56.287 0.056 0.000 0.970 197 K CB -1.024 31.371 32.500 -0.176 0.000 0.773 197 K HN -0.622 7.580 8.250 -0.079 0.000 0.479 198 G N -2.285 106.691 108.800 0.293 0.000 2.430 198 G HA2 -0.162 4.181 3.960 0.639 0.000 0.216 198 G HA3 -0.162 4.034 3.960 0.252 -0.085 0.216 198 G C 0.609 175.660 174.900 0.253 0.000 1.146 198 G CA 1.264 46.583 45.100 0.364 0.000 0.793 198 G HN -0.326 7.957 8.290 0.207 0.132 0.537 199 D N -0.238 120.252 120.400 0.150 0.000 2.277 199 D HA -0.021 4.682 4.640 0.104 0.000 0.209 199 D C 0.624 176.970 176.300 0.077 0.000 0.970 199 D CA 1.062 55.122 54.000 0.099 0.000 0.874 199 D CB 1.038 41.875 40.800 0.063 0.000 0.982 199 D HN -0.370 7.933 8.370 0.130 0.145 0.504 200 S N -0.357 115.386 115.700 0.072 0.000 2.686 200 S HA 0.150 4.636 4.470 0.027 0.000 0.270 200 S C 0.162 174.784 174.600 0.037 0.000 1.194 200 S CA -0.793 57.431 58.200 0.040 0.000 0.990 200 S CB 1.373 64.587 63.200 0.023 0.000 1.029 200 S HN -0.406 7.954 8.310 0.084 0.000 0.560 201 N N 0.068 118.766 118.700 -0.004 0.000 2.515 201 N HA -0.178 4.546 4.740 -0.026 0.000 0.185 201 N C 0.634 176.108 175.510 -0.060 0.000 1.109 201 N CA 1.565 54.594 53.050 -0.035 0.000 0.903 201 N CB 0.225 38.677 38.487 -0.059 0.000 0.969 201 N HN 0.373 8.746 8.380 -0.012 0.000 0.450 202 S N -1.548 114.128 115.700 -0.039 0.000 2.500 202 S HA -0.177 4.136 4.470 -0.260 0.000 0.239 202 S C 1.254 175.917 174.600 0.104 0.000 0.989 202 S CA 2.444 60.610 58.200 -0.055 0.000 0.951 202 S CB -0.585 62.657 63.200 0.070 0.000 0.759 202 S HN 0.030 8.273 8.310 -0.015 0.058 0.523 203 S N 2.792 118.579 115.700 0.145 0.000 2.336 203 S HA -0.209 4.620 4.470 0.598 0.000 0.214 203 S C 0.878 175.506 174.600 0.047 0.000 1.032 203 S CA 3.254 61.585 58.200 0.218 0.000 1.001 203 S CB -0.380 62.828 63.200 0.013 0.000 0.953 203 S HN -0.536 7.770 8.310 0.092 0.060 0.430 204 A N 1.540 124.303 122.820 -0.094 0.000 2.958 204 A HA 0.048 4.298 4.320 -0.117 0.000 0.247 204 A C -0.929 176.583 177.584 -0.119 0.000 1.679 204 A CA -0.111 51.857 52.037 -0.115 0.000 1.345 204 A CB -1.656 17.268 19.000 -0.125 0.000 1.013 204 A HN 0.217 8.304 8.150 -0.106 0.000 0.641 205 G N -0.649 108.084 108.800 -0.111 0.000 2.916 205 G HA2 0.138 3.916 3.960 -0.303 0.000 0.144 205 G HA3 0.138 3.900 3.960 -0.335 -0.003 0.144 205 G C -0.189 174.560 174.900 -0.252 0.000 1.484 205 G CA 0.639 45.578 45.100 -0.268 0.000 0.984 205 G HN 0.020 8.224 8.290 -0.017 0.075 0.720 206 W N 2.945 124.281 121.300 0.059 0.000 2.525 206 W HA -0.293 4.325 4.660 -0.070 0.000 0.259 206 W C 1.299 177.893 176.519 0.126 0.000 1.253 206 W CA 2.528 59.920 57.345 0.079 0.000 1.262 206 W CB 0.268 29.827 29.460 0.165 0.000 1.122 206 W HN 0.546 8.586 8.180 -0.027 0.123 0.607 207 K N 0.602 121.186 120.400 0.306 0.000 2.147 207 K HA -0.434 3.948 4.320 0.104 0.000 0.205 207 K C 1.428 177.965 176.600 -0.106 0.000 1.049 207 K CA 3.234 59.574 56.287 0.089 0.000 0.936 207 K CB -0.940 31.571 32.500 0.018 0.000 0.722 207 K HN 0.001 8.409 8.250 0.316 0.031 0.446 208 N N -2.121 116.488 118.700 -0.153 0.000 2.270 208 N HA -0.287 4.291 4.740 -0.271 0.000 0.181 208 N C 2.105 177.262 175.510 -0.589 0.000 1.016 208 N CA 3.039 55.912 53.050 -0.295 0.000 0.870 208 N CB -0.302 38.048 38.487 -0.227 0.000 0.979 208 N HN 0.172 8.333 8.380 -0.100 0.159 0.431 209 S N 0.107 115.566 115.700 -0.401 0.000 2.387 209 S HA -0.193 3.820 4.470 -0.762 0.000 0.226 209 S C 1.759 176.115 174.600 -0.405 0.000 1.026 209 S CA 2.547 60.480 58.200 -0.445 0.000 0.972 209 S CB 0.132 63.275 63.200 -0.095 0.000 0.814 209 S HN -0.810 7.278 8.310 -0.177 0.117 0.477 210 I N 1.920 122.340 120.570 -0.250 0.000 2.248 210 I HA -0.540 3.547 4.170 -0.138 0.000 0.248 210 I C 1.524 177.449 176.117 -0.320 0.000 1.107 210 I CA 3.704 64.883 61.300 -0.202 0.000 1.373 210 I CB -0.193 37.740 38.000 -0.112 0.000 1.055 210 I HN 0.167 8.216 8.210 -0.142 0.076 0.418 211 R N -3.002 117.263 120.500 -0.391 0.000 2.148 211 R HA -0.352 3.703 4.340 -0.474 0.000 0.227 211 R C 1.795 177.970 176.300 -0.209 0.000 1.103 211 R CA 2.952 58.816 56.100 -0.393 0.000 0.983 211 R CB -0.428 29.631 30.300 -0.402 0.000 0.874 211 R HN -0.596 7.396 8.270 -0.417 0.028 0.451 212 H N -2.664 116.307 119.070 -0.165 0.000 2.423 212 H HA -0.161 4.339 4.556 -0.092 0.000 0.297 212 H C 2.474 177.749 175.328 -0.089 0.000 1.075 212 H CA 1.975 57.961 56.048 -0.103 0.000 1.342 212 H CB -0.106 29.615 29.762 -0.069 0.000 1.395 212 H HN -0.393 7.496 8.280 -0.424 0.137 0.530 213 N N -0.045 118.641 118.700 -0.024 0.000 2.331 213 N HA -0.197 4.589 4.740 0.077 0.000 0.180 213 N C 1.547 176.934 175.510 -0.205 0.000 1.019 213 N CA 2.721 55.747 53.050 -0.041 0.000 0.881 213 N CB -0.259 38.209 38.487 -0.032 0.000 0.972 213 N HN -0.674 7.516 8.380 -0.094 0.133 0.435 214 L N -1.859 119.112 121.223 -0.421 0.000 2.610 214 L HA -0.042 3.648 4.340 -1.083 0.000 0.232 214 L C 0.748 177.596 176.870 -0.037 0.000 1.149 214 L CA 1.363 55.900 54.840 -0.505 0.000 0.872 214 L CB -0.899 40.855 42.059 -0.507 0.000 0.992 214 L HN -0.331 7.541 8.230 -0.364 0.139 0.447 215 S N -1.755 113.959 115.700 0.023 0.000 2.554 215 S HA 0.037 4.568 4.470 0.101 0.000 0.226 215 S C -1.008 173.676 174.600 0.138 0.000 0.980 215 S CA -0.681 57.570 58.200 0.085 0.000 0.939 215 S CB 0.555 63.785 63.200 0.050 0.000 0.832 215 S HN -0.542 7.553 8.310 -0.009 0.210 0.486 216 L N 2.137 123.490 121.223 0.217 0.000 2.361 216 L HA -0.047 4.415 4.340 0.203 0.000 0.278 216 L C -0.115 176.979 176.870 0.375 0.000 1.113 216 L CA 0.449 55.464 54.840 0.292 0.000 0.849 216 L CB -0.620 41.654 42.059 0.358 0.000 1.155 216 L HN -0.648 7.544 8.230 0.226 0.173 0.452 217 H N 3.902 123.029 119.070 0.094 0.000 1.452 217 H HA -0.340 4.249 4.556 0.055 0.000 0.090 217 H C -0.780 174.596 175.328 0.079 0.000 0.615 217 H CA 2.290 58.380 56.048 0.071 0.000 1.901 217 H CB -0.807 28.987 29.762 0.054 0.000 2.257 217 H HN 0.512 8.846 8.280 0.090 0.000 0.961 218 S N 0.062 115.909 115.700 0.246 0.000 2.865 218 S HA 0.171 4.744 4.470 0.172 0.000 0.240 218 S C -0.701 173.966 174.600 0.112 0.000 0.795 218 S CA 0.398 58.694 58.200 0.159 0.000 1.073 218 S CB 0.746 64.013 63.200 0.112 0.000 1.393 218 S HN -0.022 8.455 8.310 0.279 0.000 0.491 219 R N 1.146 121.717 120.500 0.118 0.000 2.235 219 R HA -0.086 4.167 4.340 -0.145 0.000 0.213 219 R C -1.387 174.748 176.300 -0.274 0.000 1.059 219 R CA 2.667 58.703 56.100 -0.106 0.000 0.997 219 R CB 0.936 31.142 30.300 -0.157 0.000 0.884 219 R HN -0.035 8.371 8.270 0.227 0.000 0.462 220 F N -5.143 114.850 119.950 0.070 0.000 2.603 220 F HA 0.247 4.880 4.527 0.076 -0.060 0.317 220 F C -1.887 173.976 175.800 0.105 0.000 1.066 220 F CA -1.186 56.867 58.000 0.087 0.000 0.941 220 F CB 4.419 43.479 39.000 0.099 0.000 1.291 220 F HN -0.750 7.695 8.300 0.327 0.051 0.472 221 M N -3.724 116.068 119.600 0.321 0.000 2.531 221 M HA 0.524 5.152 4.480 0.246 0.000 0.286 221 M C -2.420 174.049 176.300 0.282 0.000 1.232 221 M CA -0.824 54.622 55.300 0.243 0.000 0.877 221 M CB 3.959 36.647 32.600 0.146 0.000 1.726 221 M HN 0.652 9.047 8.290 0.351 0.106 0.463 222 R N 1.269 121.926 120.500 0.261 0.000 2.562 222 R HA 0.563 5.208 4.340 0.322 -0.112 0.298 222 R C -1.047 175.329 176.300 0.127 0.000 0.961 222 R CA -0.847 55.422 56.100 0.282 0.000 0.881 222 R CB 2.233 32.795 30.300 0.436 0.000 1.159 222 R HN 0.062 8.460 8.270 0.214 0.000 0.450 223 V N 4.541 124.490 119.914 0.057 0.000 2.628 223 V HA 0.258 4.416 4.120 0.064 0.000 0.306 223 V C -1.419 174.706 176.094 0.050 0.000 1.045 223 V CA -1.508 60.833 62.300 0.068 0.000 0.905 223 V CB 3.049 34.925 31.823 0.087 0.000 0.997 223 V HN 0.877 9.071 8.190 0.006 0.000 0.436 224 Q N 2.472 122.319 119.800 0.078 0.000 2.297 224 Q HA 0.251 4.554 4.340 -0.061 0.000 0.269 224 Q C -0.460 175.650 176.000 0.183 0.000 1.051 224 Q CA -1.190 54.641 55.803 0.046 0.000 0.869 224 Q CB 3.168 31.902 28.738 -0.007 0.000 1.346 224 Q HN 0.317 8.632 8.270 0.075 0.000 0.457 225 N N 0.851 119.626 118.700 0.125 0.000 2.492 225 N HA -0.097 4.947 4.740 0.506 0.000 0.260 225 N C 0.736 176.322 175.510 0.127 0.000 1.215 225 N CA 0.941 54.130 53.050 0.231 0.000 0.923 225 N CB 0.988 39.538 38.487 0.105 0.000 1.092 225 N HN -0.280 8.080 8.380 -0.033 0.000 0.448 226 E N 1.612 121.890 120.200 0.130 0.000 2.409 226 E HA -0.157 4.226 4.350 0.054 0.000 0.198 226 E C 0.430 177.060 176.600 0.050 0.000 1.024 226 E CA 1.720 58.161 56.400 0.069 0.000 0.861 226 E CB -0.177 29.553 29.700 0.051 0.000 0.788 226 E HN 0.444 8.914 8.360 0.183 0.000 0.521 227 G N -3.723 105.110 108.800 0.055 0.000 3.302 227 G HA2 -0.178 3.795 3.960 0.023 0.000 0.216 227 G HA3 -0.178 3.799 3.960 0.029 0.000 0.216 227 G C 0.263 175.182 174.900 0.033 0.000 1.008 227 G CA -0.072 45.048 45.100 0.033 0.000 0.852 227 G HN -0.061 8.194 8.290 0.077 0.081 0.485 228 T N 1.265 115.851 114.554 0.054 0.000 3.308 228 T HA 0.035 4.407 4.350 0.037 0.000 0.255 228 T C -0.043 174.678 174.700 0.035 0.000 1.162 228 T CA 1.015 63.147 62.100 0.053 0.000 1.031 228 T CB -0.126 68.791 68.868 0.082 0.000 0.973 228 T HN -0.287 7.996 8.240 0.071 0.000 0.544 229 G N -1.016 107.790 108.800 0.010 0.000 2.355 229 G HA2 -0.102 3.837 3.960 -0.034 0.000 0.296 229 G HA3 -0.102 3.819 3.960 -0.065 0.000 0.296 229 G C -2.211 172.651 174.900 -0.064 0.000 1.507 229 G CA -0.319 44.758 45.100 -0.039 0.000 0.823 229 G HN -0.619 7.559 8.290 0.017 0.122 0.569 230 K N -0.480 119.867 120.400 -0.089 0.000 2.682 230 K HA 0.323 4.589 4.320 -0.090 0.000 0.189 230 K C -1.261 175.253 176.600 -0.144 0.000 1.062 230 K CA -0.696 55.535 56.287 -0.094 0.000 0.997 230 K CB -0.590 31.876 32.500 -0.056 0.000 1.405 230 K HN 0.057 8.254 8.250 -0.089 0.000 0.588 231 S N 0.467 116.025 115.700 -0.238 0.000 2.570 231 S HA 0.211 4.544 4.470 -0.228 0.000 0.270 231 S C -1.823 172.478 174.600 -0.499 0.000 1.149 231 S CA -0.623 57.380 58.200 -0.329 0.000 0.837 231 S CB 1.162 64.131 63.200 -0.384 0.000 1.124 231 S HN -0.290 7.868 8.310 -0.254 0.000 0.465 232 S N 2.225 117.584 115.700 -0.570 0.000 2.608 232 S HA 0.379 4.593 4.470 -0.579 -0.092 0.291 232 S C -1.239 172.701 174.600 -1.100 0.000 1.146 232 S CA -0.130 57.589 58.200 -0.802 0.000 1.043 232 S CB 1.424 64.031 63.200 -0.990 0.000 1.037 232 S HN 0.098 8.143 8.310 -0.442 0.000 0.520 233 W N 0.772 121.587 121.300 -0.807 0.000 2.647 233 W HA 0.160 4.547 4.660 -0.610 -0.094 0.353 233 W C -1.804 174.271 176.519 -0.740 0.000 1.080 233 W CA -0.742 56.212 57.345 -0.652 0.000 1.208 233 W CB 2.255 31.557 29.460 -0.263 0.000 1.396 233 W HN 0.974 8.799 8.180 -0.395 0.117 0.573 234 W N -2.526 118.955 121.300 0.302 0.000 2.785 234 W HA 0.323 5.095 4.660 0.187 0.000 0.333 234 W C -1.322 175.315 176.519 0.196 0.000 1.062 234 W CA -1.010 56.454 57.345 0.199 0.000 1.233 234 W CB 2.655 32.188 29.460 0.123 0.000 1.413 234 W HN 0.980 9.239 8.180 0.235 0.061 0.489 235 I N -4.001 116.808 120.570 0.398 0.000 3.074 235 I HA 0.707 5.110 4.170 0.247 -0.085 0.310 235 I C -2.049 174.279 176.117 0.353 0.000 1.153 235 I CA -2.844 58.624 61.300 0.279 0.000 0.993 235 I CB 4.564 42.642 38.000 0.129 0.000 1.237 235 I HN 0.725 9.191 8.210 0.426 0.000 0.443 236 I N -0.101 120.569 120.570 0.167 0.000 2.365 236 I HA -0.068 4.002 4.170 -0.270 -0.062 0.291 236 I C -0.888 175.167 176.117 -0.104 0.000 1.004 236 I CA -0.407 60.806 61.300 -0.144 0.000 1.311 236 I CB 0.120 37.915 38.000 -0.342 0.000 1.401 236 I HN 0.250 8.527 8.210 0.113 0.000 0.491 237 N N 5.407 124.032 118.700 -0.124 0.000 2.405 237 N HA 0.076 4.808 4.740 -0.014 0.000 0.260 237 N C -0.798 174.658 175.510 -0.090 0.000 1.152 237 N CA -2.178 50.839 53.050 -0.056 0.000 0.948 237 N CB 1.200 39.678 38.487 -0.015 0.000 1.111 237 N HN 0.215 8.393 8.380 -0.222 0.068 0.485 238 P HA 0.153 4.521 4.420 -0.086 0.000 0.232 238 P C -1.018 176.253 177.300 -0.048 0.000 1.170 238 P CA 0.872 63.931 63.100 -0.068 0.000 0.824 238 P CB 0.817 32.481 31.700 -0.061 0.000 0.896 239 D N -5.125 115.255 120.400 -0.034 0.000 1.294 239 D HA -0.063 4.564 4.640 -0.021 0.000 0.844 239 D C 0.167 176.460 176.300 -0.013 0.000 0.420 239 D CA 1.028 55.015 54.000 -0.023 0.000 1.370 239 D CB 0.054 40.839 40.800 -0.025 0.000 0.992 239 D HN -0.268 8.232 8.370 -0.030 -0.149 0.399 240 G N -1.288 107.504 108.800 -0.014 0.000 4.018 240 G HA2 -0.136 3.827 3.960 0.005 0.000 0.195 240 G HA3 -0.136 3.821 3.960 -0.005 0.000 0.195 240 G C 0.849 175.740 174.900 -0.015 0.000 1.019 240 G CA 0.117 45.213 45.100 -0.006 0.000 0.871 240 G HN -0.440 7.836 8.290 -0.022 0.000 0.339 241 G N 3.209 111.994 108.800 -0.026 0.000 4.297 241 G HA2 -0.497 3.439 3.960 -0.040 0.000 0.359 241 G HA3 -0.497 3.438 3.960 -0.042 0.000 0.359 241 G C 0.572 175.445 174.900 -0.045 0.000 1.454 241 G CA 2.017 47.094 45.100 -0.038 0.000 1.272 241 G HN -0.010 8.659 8.290 -0.025 -0.393 0.797 242 K N 2.950 123.320 120.400 -0.050 0.000 2.432 242 K HA 0.026 4.294 4.320 -0.087 0.000 0.196 242 K C -0.438 176.132 176.600 -0.050 0.000 1.038 242 K CA -0.363 55.881 56.287 -0.071 0.000 0.986 242 K CB 0.495 32.937 32.500 -0.096 0.000 0.782 242 K HN -0.120 8.076 8.250 -0.039 0.030 0.485 243 S N -3.997 111.688 115.700 -0.026 0.000 3.561 243 S HA -0.342 4.125 4.470 -0.005 0.000 0.318 243 S C -0.415 174.183 174.600 -0.004 0.000 1.181 243 S CA 1.028 59.220 58.200 -0.013 0.000 0.916 243 S CB -1.376 61.813 63.200 -0.018 0.000 0.966 243 S HN -0.333 7.785 8.310 -0.023 0.178 0.550 244 G N -0.122 108.678 108.800 0.001 0.000 2.307 244 G HA2 -0.189 3.778 3.960 0.011 0.000 0.271 244 G HA3 -0.189 3.787 3.960 0.027 0.000 0.271 244 G C -1.237 173.681 174.900 0.030 0.000 1.191 244 G CA 0.443 45.553 45.100 0.017 0.000 1.024 244 G HN 0.060 8.312 8.290 -0.003 0.036 0.441 245 K N -2.052 118.364 120.400 0.027 0.000 3.209 245 K HA -0.377 3.958 4.320 0.025 0.000 0.289 245 K C -1.046 175.569 176.600 0.025 0.000 1.191 245 K CA 0.646 56.950 56.287 0.029 0.000 0.851 245 K CB -1.865 30.657 32.500 0.038 0.000 1.242 245 K HN 0.012 8.275 8.250 0.023 0.000 0.480 246 A N 0.431 123.262 122.820 0.019 0.000 2.249 246 A HA 0.293 4.625 4.320 0.020 0.000 0.314 246 A C -2.183 175.407 177.584 0.011 0.000 1.290 246 A CA -2.520 49.527 52.037 0.016 0.000 0.893 246 A CB 0.135 19.143 19.000 0.013 0.000 1.165 246 A HN -0.427 7.582 8.150 0.016 0.150 0.530 247 P HA 0.112 4.537 4.420 0.007 0.000 0.271 247 P C -0.995 176.309 177.300 0.005 0.000 1.380 247 P CA -0.131 62.974 63.100 0.008 0.000 0.992 247 P CB -0.333 31.373 31.700 0.010 0.000 1.230 248 R N 3.486 123.988 120.500 0.002 0.000 2.075 248 R HA -0.051 4.290 4.340 0.000 0.000 0.220 248 R C 0.429 176.729 176.300 -0.000 0.000 1.118 248 R CA 1.307 57.407 56.100 -0.000 0.000 0.986 248 R CB 0.443 30.741 30.300 -0.003 0.000 0.884 248 R HN -0.035 8.236 8.270 0.002 0.000 0.439 249 R N 0.647 121.147 120.500 0.000 0.000 2.346 249 R HA 0.098 4.438 4.340 -0.000 0.000 0.309 249 R C -1.252 175.049 176.300 0.002 0.000 1.119 249 R CA -0.919 55.181 56.100 0.000 0.000 1.112 249 R CB -0.758 29.541 30.300 -0.001 0.000 1.132 249 R HN -0.071 8.199 8.270 0.000 0.000 0.538 250 R N 5.036 125.538 120.500 0.002 0.000 2.233 250 R HA 0.214 4.556 4.340 0.004 0.000 0.334 250 R C -1.047 175.254 176.300 0.002 0.000 1.037 250 R CA -0.029 56.073 56.100 0.003 0.000 0.920 250 R CB -0.242 30.061 30.300 0.004 0.000 1.137 250 R HN 0.462 8.733 8.270 0.002 0.000 0.492 251 A N 0.000 122.821 122.820 0.002 0.000 2.254 251 A HA 0.000 4.321 4.320 0.002 0.000 0.244 251 A CA 0.000 52.038 52.037 0.002 0.000 0.836 251 A CB 0.000 19.001 19.000 0.001 0.000 0.831 251 A HN 0.000 8.152 8.150 0.003 0.000 0.486