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 2zkr_1_g DATA FIRST_RESID 261 DATA SEQUENCE LAEKVKAFLA DPSAFVAAAP VAAATTAAPA AAAAPAKVEA KEESEESD 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 261 L HA 0.000 nan 4.340 nan 0.000 0.249 261 L C 0.000 176.899 176.870 0.048 0.000 1.165 261 L CA 0.000 54.859 54.840 0.032 0.000 0.813 261 L CB 0.000 42.073 42.059 0.023 0.000 0.961 262 A N 0.142 122.989 122.820 0.045 0.000 1.877 262 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 262 A C 1.754 179.375 177.584 0.061 0.000 1.186 262 A CA 2.195 54.259 52.037 0.046 0.000 0.620 262 A CB -0.791 18.230 19.000 0.035 0.000 0.822 262 A HN 0.693 nan 8.150 nan 0.000 0.443 263 E N -0.085 120.159 120.200 0.074 0.000 2.058 263 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 263 E C 2.018 178.724 176.600 0.177 0.000 0.997 263 E CA 1.609 58.069 56.400 0.100 0.000 0.801 263 E CB -0.205 29.567 29.700 0.118 0.000 0.746 263 E HN 0.683 nan 8.360 nan 0.000 0.450 264 K N 0.643 121.165 120.400 0.202 0.000 2.020 264 K HA -0.196 4.124 4.320 -0.000 0.000 0.212 264 K C 2.190 178.921 176.600 0.217 0.000 1.050 264 K CA 1.539 57.985 56.287 0.264 0.000 0.929 264 K CB -0.434 32.120 32.500 0.091 0.000 0.714 264 K HN 0.112 nan 8.250 nan 0.000 0.443 265 V N 1.212 121.197 119.914 0.118 0.000 2.233 265 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 265 V C 2.362 178.505 176.094 0.083 0.000 1.050 265 V CA 2.502 64.853 62.300 0.085 0.000 1.010 265 V CB -0.383 31.472 31.823 0.054 0.000 0.637 265 V HN 0.431 nan 8.190 nan 0.000 0.444 266 K N 0.395 120.836 120.400 0.068 0.000 1.973 266 K HA 0.030 4.350 4.320 -0.000 0.000 0.210 266 K C 2.096 178.702 176.600 0.010 0.000 1.045 266 K CA 2.141 58.452 56.287 0.040 0.000 0.937 266 K CB -1.084 31.433 32.500 0.028 0.000 0.721 266 K HN 0.507 nan 8.250 nan 0.000 0.438 267 A N -0.096 122.707 122.820 -0.028 0.000 1.835 267 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 267 A C 2.249 179.696 177.584 -0.228 0.000 1.199 267 A CA 1.854 53.777 52.037 -0.190 0.000 0.615 267 A CB -1.108 17.678 19.000 -0.357 0.000 0.838 267 A HN 0.354 nan 8.150 nan 0.000 0.444 268 F N -0.108 119.844 119.950 0.004 0.000 2.098 268 F HA -0.020 4.507 4.527 0.000 0.000 0.294 268 F C 2.237 178.037 175.800 -0.001 0.000 1.107 268 F CA 1.320 59.321 58.000 0.001 0.000 1.234 268 F CB -0.563 38.437 39.000 -0.000 0.000 1.002 268 F HN 0.079 nan 8.300 nan 0.000 0.472 269 L N -0.511 120.826 121.223 0.191 0.000 1.993 269 L HA -0.091 4.249 4.340 -0.000 0.000 0.206 269 L C 2.737 179.636 176.870 0.048 0.000 1.074 269 L CA 1.241 56.138 54.840 0.095 0.000 0.746 269 L CB -1.254 40.846 42.059 0.069 0.000 0.896 269 L HN 0.107 nan 8.230 nan 0.000 0.435 270 A N -0.142 122.701 122.820 0.039 0.000 1.898 270 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 270 A C 1.869 179.464 177.584 0.019 0.000 1.181 270 A CA 1.876 53.928 52.037 0.026 0.000 0.620 270 A CB -0.542 18.482 19.000 0.041 0.000 0.819 270 A HN 0.380 nan 8.150 nan 0.000 0.442 271 D N -0.055 120.344 120.400 -0.001 0.000 2.078 271 D HA -0.076 4.564 4.640 -0.000 0.000 0.193 271 D C -0.156 176.141 176.300 -0.005 0.000 0.990 271 D CA 1.648 55.640 54.000 -0.014 0.000 0.827 271 D CB -1.747 39.022 40.800 -0.052 0.000 0.975 271 D HN 0.299 nan 8.370 nan 0.000 0.451 272 P HA -0.139 nan 4.420 nan 0.000 0.213 272 P C 1.671 178.977 177.300 0.010 0.000 1.170 272 P CA 2.254 65.359 63.100 0.008 0.000 0.898 272 P CB -0.200 31.514 31.700 0.024 0.000 0.787 273 S N -0.572 115.135 115.700 0.010 0.000 2.356 273 S HA 0.077 4.547 4.470 -0.000 0.000 0.223 273 S C 1.020 175.618 174.600 -0.002 0.000 1.032 273 S CA 0.678 58.877 58.200 -0.003 0.000 1.005 273 S CB -1.310 61.882 63.200 -0.015 0.000 0.867 273 S HN 0.463 nan 8.310 nan 0.000 0.449 274 A N 0.010 122.837 122.820 0.012 0.000 2.477 274 A HA -0.070 4.250 4.320 -0.000 0.000 0.685 274 A C 0.364 177.967 177.584 0.032 0.000 0.171 274 A CA 0.233 52.296 52.037 0.042 0.000 0.050 274 A CB -2.106 16.925 19.000 0.052 0.000 3.966 274 A HN 0.976 nan 8.150 nan 0.000 0.547 275 F N 1.327 121.278 119.950 0.002 0.000 2.065 275 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 275 F C 2.471 178.273 175.800 0.004 0.000 1.112 275 F CA 4.066 62.068 58.000 0.003 0.000 1.212 275 F CB -0.466 38.535 39.000 0.002 0.000 0.975 275 F HN 1.143 nan 8.300 nan 0.000 0.476 276 V N -0.447 119.529 119.914 0.103 0.000 2.255 276 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 276 V C 2.417 178.470 176.094 -0.069 0.000 1.051 276 V CA 1.916 64.250 62.300 0.058 0.000 1.018 276 V CB -2.089 29.804 31.823 0.117 0.000 0.641 276 V HN 0.387 nan 8.190 nan 0.000 0.445 277 A N 0.576 123.365 122.820 -0.051 0.000 1.929 277 A HA 0.223 4.543 4.320 -0.000 0.000 0.216 277 A C 2.472 179.997 177.584 -0.098 0.000 1.176 277 A CA 2.042 54.046 52.037 -0.055 0.000 0.628 277 A CB -1.077 17.907 19.000 -0.027 0.000 0.816 277 A HN 1.005 nan 8.150 nan 0.000 0.444 278 A N 0.047 122.783 122.820 -0.139 0.000 1.972 278 A HA 0.156 4.476 4.320 -0.000 0.000 0.219 278 A C 2.441 179.883 177.584 -0.237 0.000 1.169 278 A CA 1.922 53.858 52.037 -0.168 0.000 0.635 278 A CB -0.950 17.943 19.000 -0.178 0.000 0.810 278 A HN 1.045 nan 8.150 nan 0.000 0.446 279 A N 0.646 123.248 122.820 -0.363 0.000 1.884 279 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 279 A C 0.341 177.809 177.584 -0.193 0.000 1.197 279 A CA 2.078 53.874 52.037 -0.402 0.000 0.637 279 A CB -1.871 16.869 19.000 -0.434 0.000 0.827 279 A HN 0.460 nan 8.150 nan 0.000 0.450 280 P HA -0.141 nan 4.420 nan 0.000 0.216 280 P C 1.671 178.932 177.300 -0.066 0.000 1.153 280 P CA 1.671 64.727 63.100 -0.074 0.000 0.858 280 P CB -0.249 31.420 31.700 -0.053 0.000 0.789 281 V N 0.176 120.046 119.914 -0.073 0.000 2.255 281 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 281 V C 2.495 178.554 176.094 -0.058 0.000 1.051 281 V CA 2.382 64.648 62.300 -0.057 0.000 1.018 281 V CB -1.823 29.970 31.823 -0.049 0.000 0.641 281 V HN 0.123 nan 8.190 nan 0.000 0.445 282 A N 0.025 122.794 122.820 -0.085 0.000 1.841 282 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 282 A C 2.399 179.955 177.584 -0.046 0.000 1.199 282 A CA 2.640 54.635 52.037 -0.070 0.000 0.621 282 A CB -1.070 17.866 19.000 -0.107 0.000 0.835 282 A HN 0.577 nan 8.150 nan 0.000 0.445 283 A N -0.753 122.035 122.820 -0.053 0.000 1.832 283 A HA 0.295 4.615 4.320 -0.000 0.000 0.214 283 A C 2.550 180.123 177.584 -0.018 0.000 1.204 283 A CA 2.182 54.205 52.037 -0.024 0.000 0.606 283 A CB -1.184 17.806 19.000 -0.016 0.000 0.849 283 A HN 1.082 nan 8.150 nan 0.000 0.445 284 A N -1.186 121.620 122.820 -0.024 0.000 1.872 284 A HA 0.136 4.456 4.320 -0.000 0.000 0.214 284 A C 2.026 179.600 177.584 -0.017 0.000 1.187 284 A CA 1.948 53.975 52.037 -0.017 0.000 0.614 284 A CB -1.006 17.983 19.000 -0.018 0.000 0.826 284 A HN 0.466 nan 8.150 nan 0.000 0.442 285 T N -0.865 113.676 114.554 -0.023 0.000 4.953 285 T HA 0.119 4.469 4.350 -0.000 0.000 0.320 285 T C 1.750 176.440 174.700 -0.015 0.000 1.042 285 T CA 0.972 63.061 62.100 -0.019 0.000 1.089 285 T CB -0.668 68.186 68.868 -0.023 0.000 1.879 285 T HN 0.298 nan 8.240 nan 0.000 0.417 286 T N 1.592 116.137 114.554 -0.015 0.000 2.770 286 T HA 0.060 4.410 4.350 -0.000 0.000 0.263 286 T C 2.321 177.015 174.700 -0.010 0.000 1.039 286 T CA 1.036 63.129 62.100 -0.011 0.000 1.142 286 T CB -0.747 68.114 68.868 -0.011 0.000 0.868 286 T HN 0.493 nan 8.240 nan 0.000 0.435 287 A N 1.794 124.607 122.820 -0.012 0.000 1.851 287 A HA 0.063 4.383 4.320 -0.000 0.000 0.216 287 A C 2.634 180.216 177.584 -0.004 0.000 1.195 287 A CA 2.131 54.163 52.037 -0.008 0.000 0.622 287 A CB -1.324 17.669 19.000 -0.011 0.000 0.831 287 A HN 0.506 nan 8.150 nan 0.000 0.444 288 A N -0.150 122.666 122.820 -0.005 0.000 1.841 288 A HA 0.030 4.350 4.320 -0.000 0.000 0.214 288 A C 0.322 177.906 177.584 0.000 0.000 1.195 288 A CA 1.758 53.795 52.037 -0.000 0.000 0.611 288 A CB -1.744 17.257 19.000 0.001 0.000 0.835 288 A HN 0.439 nan 8.150 nan 0.000 0.443 289 P HA -0.137 nan 4.420 nan 0.000 0.215 289 P C 1.729 179.028 177.300 -0.001 0.000 1.153 289 P CA 2.044 65.144 63.100 -0.001 0.000 0.853 289 P CB -0.175 31.523 31.700 -0.003 0.000 0.788 290 A N 0.127 122.946 122.820 -0.002 0.000 1.865 290 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 290 A C 2.368 179.952 177.584 0.000 0.000 1.191 290 A CA 2.415 54.451 52.037 -0.002 0.000 0.623 290 A CB -1.649 17.349 19.000 -0.003 0.000 0.826 290 A HN 0.198 nan 8.150 nan 0.000 0.444 291 A N -0.138 122.683 122.820 0.001 0.000 1.865 291 A HA 0.082 4.402 4.320 -0.000 0.000 0.217 291 A C 2.573 180.160 177.584 0.004 0.000 1.191 291 A CA 2.640 54.679 52.037 0.003 0.000 0.623 291 A CB -1.254 17.749 19.000 0.005 0.000 0.826 291 A HN 1.167 nan 8.150 nan 0.000 0.444 292 A N -0.290 122.532 122.820 0.004 0.000 1.877 292 A HA 0.128 4.448 4.320 -0.000 0.000 0.216 292 A C 2.559 180.145 177.584 0.003 0.000 1.186 292 A CA 2.425 54.464 52.037 0.004 0.000 0.620 292 A CB -1.213 17.790 19.000 0.004 0.000 0.822 292 A HN 1.213 nan 8.150 nan 0.000 0.443 293 A N -0.077 122.744 122.820 0.002 0.000 1.917 293 A HA 0.057 4.377 4.320 -0.000 0.000 0.219 293 A C 2.513 180.098 177.584 0.001 0.000 1.182 293 A CA 2.522 54.560 52.037 0.001 0.000 0.633 293 A CB -1.190 17.810 19.000 0.000 0.000 0.819 293 A HN 1.146 nan 8.150 nan 0.000 0.448 294 A N 0.327 123.148 122.820 0.001 0.000 1.842 294 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 294 A C 0.350 177.935 177.584 0.002 0.000 1.206 294 A CA 2.017 54.055 52.037 0.001 0.000 0.630 294 A CB -1.926 17.075 19.000 0.002 0.000 0.839 294 A HN 0.432 nan 8.150 nan 0.000 0.447 295 P HA -0.218 nan 4.420 nan 0.000 0.216 295 P C 1.775 179.076 177.300 0.003 0.000 1.157 295 P CA 2.400 65.502 63.100 0.003 0.000 0.880 295 P CB -0.234 31.469 31.700 0.004 0.000 0.791 296 A N -1.058 121.764 122.820 0.003 0.000 1.858 296 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 296 A C 1.882 179.467 177.584 0.002 0.000 1.190 296 A CA 1.580 53.618 52.037 0.002 0.000 0.617 296 A CB -0.924 18.078 19.000 0.002 0.000 0.827 296 A HN 0.139 nan 8.150 nan 0.000 0.443 297 K N -1.544 118.857 120.400 0.001 0.000 2.779 297 K HA 0.396 4.716 4.320 -0.000 0.000 0.272 297 K C 1.567 178.167 176.600 0.001 0.000 0.983 297 K CA 0.263 56.550 56.287 0.001 0.000 1.543 297 K CB 0.129 32.629 32.500 0.001 0.000 2.262 297 K HN -0.051 nan 8.250 nan 0.000 0.837 298 V N 1.609 121.523 119.914 0.000 0.000 2.287 298 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 298 V C 2.078 178.172 176.094 0.000 0.000 1.053 298 V CA 1.992 64.292 62.300 0.000 0.000 1.027 298 V CB -0.639 31.184 31.823 -0.000 0.000 0.646 298 V HN 0.608 nan 8.190 nan 0.000 0.447 299 E N 0.290 120.490 120.200 0.000 0.000 2.005 299 E HA -0.238 4.112 4.350 -0.000 0.000 0.198 299 E C 2.302 178.902 176.600 0.001 0.000 1.010 299 E CA 1.600 58.000 56.400 0.000 0.000 0.825 299 E CB -0.421 29.279 29.700 0.000 0.000 0.769 299 E HN 0.574 nan 8.360 nan 0.000 0.456 300 A N 1.207 124.028 122.820 0.001 0.000 1.840 300 A HA -0.165 4.155 4.320 -0.000 0.000 0.214 300 A C 2.079 179.664 177.584 0.002 0.000 1.198 300 A CA 1.548 53.586 52.037 0.002 0.000 0.608 300 A CB -0.399 18.602 19.000 0.002 0.000 0.839 300 A HN 0.070 nan 8.150 nan 0.000 0.443 301 K N -0.419 119.982 120.400 0.002 0.000 1.985 301 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 301 K C 2.155 178.755 176.600 0.001 0.000 1.047 301 K CA 1.850 58.138 56.287 0.001 0.000 0.932 301 K CB -0.200 32.301 32.500 0.002 0.000 0.716 301 K HN 0.589 nan 8.250 nan 0.000 0.439 302 E N 0.183 120.384 120.200 0.001 0.000 2.047 302 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 302 E C 1.846 178.446 176.600 0.001 0.000 0.987 302 E CA 1.218 57.618 56.400 0.001 0.000 0.799 302 E CB 0.052 29.753 29.700 0.000 0.000 0.752 302 E HN 0.225 nan 8.360 nan 0.000 0.449 303 E N 0.576 120.776 120.200 0.001 0.000 2.209 303 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 303 E C 0.715 177.316 176.600 0.001 0.000 0.993 303 E CA 1.216 57.616 56.400 0.000 0.000 0.819 303 E CB -0.127 29.573 29.700 0.000 0.000 0.745 303 E HN 0.304 nan 8.360 nan 0.000 0.477 304 S N -1.250 114.451 115.700 0.001 0.000 3.587 304 S HA -0.350 4.120 4.470 -0.000 0.000 0.337 304 S C 0.874 175.475 174.600 0.001 0.000 1.119 304 S CA 1.228 59.429 58.200 0.001 0.000 0.976 304 S CB -2.469 60.732 63.200 0.001 0.000 0.922 304 S HN 0.596 nan 8.310 nan 0.000 0.503 305 E N 1.048 121.249 120.200 0.001 0.000 2.058 305 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 305 E C 0.795 177.396 176.600 0.002 0.000 0.997 305 E CA 1.533 57.934 56.400 0.002 0.000 0.801 305 E CB -0.029 29.672 29.700 0.002 0.000 0.746 305 E HN 0.895 nan 8.360 nan 0.000 0.450 306 E N 0.081 120.283 120.200 0.002 0.000 2.207 306 E HA 0.400 4.750 4.350 -0.000 0.000 0.270 306 E C -1.048 175.554 176.600 0.002 0.000 0.927 306 E CA -0.439 55.963 56.400 0.003 0.000 0.799 306 E CB 2.190 31.892 29.700 0.003 0.000 1.172 306 E HN -0.123 nan 8.360 nan 0.000 0.404 307 S N 1.022 116.724 115.700 0.002 0.000 2.632 307 S HA 0.215 4.685 4.470 -0.000 0.000 0.289 307 S C -0.771 173.831 174.600 0.002 0.000 1.115 307 S CA -1.084 57.118 58.200 0.002 0.000 0.889 307 S CB 1.242 64.443 63.200 0.002 0.000 1.116 307 S HN 0.677 nan 8.310 nan 0.000 0.486 308 D N 0.000 120.401 120.400 0.002 0.000 6.856 308 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 308 D CA 0.000 54.001 54.000 0.002 0.000 0.868 308 D CB 0.000 40.801 40.800 0.002 0.000 0.688 308 D HN 0.000 nan 8.370 nan 0.000 0.683