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 1kql_1_B DATA FIRST_RESID 229 DATA SEQUENCE MDKVEELLSK NYHLENEVAR LKKLVDDLED ELYAQKLKYK AISEELDHAL DATA SEQUENCE NDMT 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 229 M HA 0.000 nan 4.480 nan 0.000 0.227 229 M C 0.000 176.298 176.300 -0.003 0.000 1.140 229 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 229 M CB 0.000 nan 32.600 nan 0.000 1.302 230 D N -1.264 119.134 120.400 -0.002 0.000 2.090 230 D HA 0.006 4.646 4.640 -0.000 0.000 0.132 230 D C 1.223 177.522 176.300 -0.002 0.000 1.489 230 D CA 0.898 54.897 54.000 -0.003 0.000 1.067 230 D CB -0.380 40.418 40.800 -0.002 0.000 2.840 230 D HN 0.386 nan 8.370 nan 0.000 0.222 231 K N 1.331 121.731 120.400 -0.001 0.000 2.211 231 K HA 0.103 4.423 4.320 -0.000 0.000 0.201 231 K C 2.012 178.614 176.600 0.003 0.000 1.052 231 K CA 0.879 57.166 56.287 0.000 0.000 0.973 231 K CB 0.449 32.949 32.500 0.001 0.000 0.766 231 K HN 0.026 nan 8.250 nan 0.000 0.466 232 V N 1.907 121.823 119.914 0.003 0.000 2.490 232 V HA -0.205 3.915 4.120 -0.000 0.000 0.250 232 V C 1.699 177.796 176.094 0.005 0.000 1.061 232 V CA 1.810 64.113 62.300 0.005 0.000 1.064 232 V CB -0.410 31.415 31.823 0.003 0.000 0.670 232 V HN 0.358 nan 8.190 nan 0.000 0.461 233 E N -0.046 120.155 120.200 0.002 0.000 2.076 233 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 233 E C 2.268 178.870 176.600 0.004 0.000 0.979 233 E CA 0.883 57.283 56.400 -0.000 0.000 0.807 233 E CB -0.100 29.597 29.700 -0.005 0.000 0.761 233 E HN 0.694 nan 8.360 nan 0.000 0.454 234 E N 1.520 121.722 120.200 0.003 0.000 2.051 234 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 234 E C 2.199 178.807 176.600 0.012 0.000 0.991 234 E CA 0.801 57.203 56.400 0.004 0.000 0.799 234 E CB -0.038 29.661 29.700 -0.001 0.000 0.748 234 E HN 0.203 nan 8.360 nan 0.000 0.449 235 L N 0.732 121.963 121.223 0.013 0.000 2.013 235 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 235 L C 2.778 179.670 176.870 0.037 0.000 1.073 235 L CA 1.140 55.993 54.840 0.021 0.000 0.753 235 L CB -0.468 41.601 42.059 0.017 0.000 0.890 235 L HN 0.291 nan 8.230 nan 0.000 0.432 236 L N -1.078 120.167 121.223 0.036 0.000 2.042 236 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 236 L C 2.857 179.779 176.870 0.087 0.000 1.076 236 L CA 1.515 56.387 54.840 0.053 0.000 0.749 236 L CB -0.567 41.509 42.059 0.028 0.000 0.893 236 L HN 0.298 nan 8.230 nan 0.000 0.432 237 S N -0.172 115.566 115.700 0.064 0.000 2.368 237 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 237 S C 2.007 176.688 174.600 0.135 0.000 1.030 237 S CA 1.270 59.526 58.200 0.093 0.000 0.999 237 S CB 0.012 63.238 63.200 0.044 0.000 0.844 237 S HN 0.308 nan 8.310 nan 0.000 0.459 238 K N 0.773 121.219 120.400 0.077 0.000 2.026 238 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 238 K C 2.190 178.863 176.600 0.122 0.000 1.048 238 K CA 1.687 58.011 56.287 0.061 0.000 0.929 238 K CB -0.423 32.089 32.500 0.020 0.000 0.713 238 K HN 0.451 nan 8.250 nan 0.000 0.439 239 N N 0.295 119.061 118.700 0.109 0.000 2.094 239 N HA -0.244 4.496 4.740 -0.000 0.000 0.191 239 N C 1.750 177.339 175.510 0.131 0.000 1.023 239 N CA 1.351 54.464 53.050 0.105 0.000 0.857 239 N CB -0.198 38.343 38.487 0.089 0.000 1.013 239 N HN 0.246 nan 8.380 nan 0.000 0.426 240 Y N 0.093 120.427 120.300 0.058 0.000 2.145 240 Y HA -0.251 4.299 4.550 -0.000 0.000 0.286 240 Y C 2.752 178.696 175.900 0.073 0.000 1.145 240 Y CA 2.088 60.219 58.100 0.052 0.000 1.148 240 Y CB -0.486 38.001 38.460 0.046 0.000 0.981 240 Y HN 0.349 nan 8.280 nan 0.000 0.507 241 H N 0.324 119.428 119.070 0.056 0.000 2.423 241 H HA -0.137 4.419 4.556 -0.000 0.000 0.297 241 H C 1.987 177.273 175.328 -0.070 0.000 1.075 241 H CA 1.940 57.978 56.048 -0.016 0.000 1.342 241 H CB -0.277 29.514 29.762 0.049 0.000 1.395 241 H HN 0.452 nan 8.280 nan 0.000 0.530 242 L N 0.502 121.811 121.223 0.144 0.000 2.027 242 L HA -0.126 4.214 4.340 -0.000 0.000 0.206 242 L C 2.796 179.617 176.870 -0.081 0.000 1.074 242 L CA 1.150 56.027 54.840 0.061 0.000 0.745 242 L CB -0.332 41.777 42.059 0.083 0.000 0.898 242 L HN 0.205 nan 8.230 nan 0.000 0.433 243 E N 0.222 120.353 120.200 -0.114 0.000 2.118 243 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 243 E C 1.855 178.329 176.600 -0.210 0.000 0.992 243 E CA 1.013 57.323 56.400 -0.149 0.000 0.804 243 E CB -0.338 29.265 29.700 -0.160 0.000 0.741 243 E HN 0.552 nan 8.360 nan 0.000 0.458 244 N N 0.670 119.181 118.700 -0.316 0.000 2.216 244 N HA -0.147 4.593 4.740 -0.000 0.000 0.183 244 N C 1.825 177.190 175.510 -0.241 0.000 1.017 244 N CA 0.681 53.549 53.050 -0.303 0.000 0.861 244 N CB 0.027 38.286 38.487 -0.379 0.000 0.986 244 N HN 0.116 nan 8.380 nan 0.000 0.428 245 E N 1.083 121.114 120.200 -0.281 0.000 2.072 245 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 245 E C 1.978 178.502 176.600 -0.127 0.000 0.985 245 E CA 0.584 56.849 56.400 -0.225 0.000 0.801 245 E CB -0.139 29.414 29.700 -0.244 0.000 0.750 245 E HN -0.019 nan 8.360 nan 0.000 0.452 246 V N 0.579 120.429 119.914 -0.107 0.000 2.295 246 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 246 V C 2.280 178.331 176.094 -0.071 0.000 1.049 246 V CA 1.892 64.149 62.300 -0.071 0.000 1.024 246 V CB -0.826 30.961 31.823 -0.059 0.000 0.648 246 V HN 0.446 nan 8.190 nan 0.000 0.447 247 A N -0.351 122.416 122.820 -0.088 0.000 1.933 247 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 247 A C 2.406 179.949 177.584 -0.068 0.000 1.175 247 A CA 2.007 53.998 52.037 -0.076 0.000 0.628 247 A CB -0.530 18.416 19.000 -0.089 0.000 0.814 247 A HN 0.497 nan 8.150 nan 0.000 0.444 248 R N -1.005 119.447 120.500 -0.080 0.000 2.073 248 R HA -0.039 4.301 4.340 -0.000 0.000 0.229 248 R C 1.744 178.014 176.300 -0.049 0.000 1.120 248 R CA 1.185 57.246 56.100 -0.065 0.000 0.967 248 R CB -0.295 29.958 30.300 -0.078 0.000 0.862 248 R HN 0.383 nan 8.270 nan 0.000 0.436 249 L N 1.361 122.553 121.223 -0.051 0.000 2.093 249 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 249 L C 2.214 179.065 176.870 -0.031 0.000 1.085 249 L CA 1.720 56.538 54.840 -0.037 0.000 0.755 249 L CB -0.425 41.614 42.059 -0.034 0.000 0.904 249 L HN 0.079 nan 8.230 nan 0.000 0.435 250 K N -0.480 119.899 120.400 -0.035 0.000 2.097 250 K HA -0.233 4.087 4.320 -0.000 0.000 0.206 250 K C 2.163 178.746 176.600 -0.028 0.000 1.049 250 K CA 1.346 57.614 56.287 -0.031 0.000 0.933 250 K CB -0.103 32.377 32.500 -0.034 0.000 0.717 250 K HN 0.196 nan 8.250 nan 0.000 0.442 251 K N 0.672 121.054 120.400 -0.030 0.000 2.148 251 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 251 K C 1.958 178.546 176.600 -0.020 0.000 1.050 251 K CA 0.725 56.998 56.287 -0.025 0.000 0.942 251 K CB 0.098 32.582 32.500 -0.026 0.000 0.724 251 K HN -0.055 nan 8.250 nan 0.000 0.446 252 L N 0.578 121.789 121.223 -0.021 0.000 2.056 252 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 252 L C 2.171 179.033 176.870 -0.013 0.000 1.078 252 L CA 1.141 55.972 54.840 -0.016 0.000 0.749 252 L CB -0.503 41.546 42.059 -0.017 0.000 0.901 252 L HN -0.021 nan 8.230 nan 0.000 0.433 253 V N -0.431 119.474 119.914 -0.015 0.000 2.343 253 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 253 V C 2.172 178.258 176.094 -0.013 0.000 1.051 253 V CA 1.737 64.029 62.300 -0.014 0.000 1.036 253 V CB -0.559 31.254 31.823 -0.016 0.000 0.654 253 V HN 0.426 nan 8.190 nan 0.000 0.451 254 D N 0.039 120.429 120.400 -0.015 0.000 2.117 254 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 254 D C 1.889 178.185 176.300 -0.007 0.000 0.987 254 D CA 1.466 55.457 54.000 -0.016 0.000 0.829 254 D CB -0.266 40.522 40.800 -0.019 0.000 0.961 254 D HN 0.454 nan 8.370 nan 0.000 0.460 255 D N 0.515 120.913 120.400 -0.005 0.000 2.117 255 D HA -0.075 4.564 4.640 -0.000 0.000 0.198 255 D C 2.459 178.764 176.300 0.009 0.000 0.982 255 D CA 0.358 54.359 54.000 0.003 0.000 0.828 255 D CB -0.276 40.524 40.800 0.000 0.000 0.967 255 D HN 0.247 nan 8.370 nan 0.000 0.464 256 L N 1.045 122.270 121.223 0.004 0.000 2.046 256 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 256 L C 2.419 179.299 176.870 0.016 0.000 1.077 256 L CA 0.984 55.828 54.840 0.007 0.000 0.747 256 L CB -0.348 41.711 42.059 0.000 0.000 0.896 256 L HN -0.051 nan 8.230 nan 0.000 0.432 257 E N 0.180 120.388 120.200 0.013 0.000 2.153 257 E HA -0.199 4.150 4.350 -0.000 0.000 0.194 257 E C 1.666 178.300 176.600 0.057 0.000 0.988 257 E CA 1.148 57.561 56.400 0.022 0.000 0.811 257 E CB -0.097 29.600 29.700 -0.006 0.000 0.746 257 E HN 0.525 nan 8.360 nan 0.000 0.466 258 D N 0.792 121.221 120.400 0.048 0.000 2.091 258 D HA -0.104 4.536 4.640 -0.000 0.000 0.199 258 D C 1.869 178.232 176.300 0.106 0.000 0.980 258 D CA 0.772 54.824 54.000 0.085 0.000 0.831 258 D CB -0.212 40.619 40.800 0.051 0.000 0.987 258 D HN 0.278 nan 8.370 nan 0.000 0.460 259 E N 0.336 120.571 120.200 0.059 0.000 2.049 259 E HA -0.187 4.163 4.350 -0.000 0.000 0.198 259 E C 2.118 178.743 176.600 0.041 0.000 1.007 259 E CA 0.517 56.942 56.400 0.041 0.000 0.809 259 E CB -0.151 29.562 29.700 0.021 0.000 0.749 259 E HN 0.078 nan 8.360 nan 0.000 0.450 260 L N 0.461 121.711 121.223 0.045 0.000 2.012 260 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 260 L C 2.329 179.235 176.870 0.061 0.000 1.073 260 L CA 1.744 56.603 54.840 0.031 0.000 0.748 260 L CB -0.790 41.288 42.059 0.031 0.000 0.891 260 L HN 0.167 nan 8.230 nan 0.000 0.431 261 Y N 0.062 120.351 120.300 -0.018 0.000 2.097 261 Y HA -0.270 4.280 4.550 -0.000 0.000 0.282 261 Y C 2.398 178.298 175.900 -0.000 0.000 1.152 261 Y CA 1.838 59.932 58.100 -0.010 0.000 1.136 261 Y CB -0.793 37.664 38.460 -0.006 0.000 0.975 261 Y HN 0.227 nan 8.280 nan 0.000 0.498 262 A N -0.077 122.732 122.820 -0.017 0.000 1.940 262 A HA -0.313 4.007 4.320 -0.000 0.000 0.219 262 A C 2.245 179.765 177.584 -0.106 0.000 1.176 262 A CA 2.052 54.032 52.037 -0.095 0.000 0.631 262 A CB -0.951 18.058 19.000 0.015 0.000 0.814 262 A HN 0.684 nan 8.150 nan 0.000 0.446 263 Q N -0.392 119.371 119.800 -0.061 0.000 2.119 263 Q HA -0.132 4.208 4.340 -0.000 0.000 0.201 263 Q C 1.881 177.855 176.000 -0.043 0.000 0.972 263 Q CA 1.647 57.428 55.803 -0.035 0.000 0.847 263 Q CB -0.069 28.643 28.738 -0.044 0.000 0.903 263 Q HN 0.693 nan 8.270 nan 0.000 0.433 264 K N -0.119 120.212 120.400 -0.115 0.000 2.217 264 K HA -0.055 4.265 4.320 -0.000 0.000 0.202 264 K C 1.906 178.438 176.600 -0.115 0.000 1.051 264 K CA 0.686 56.911 56.287 -0.103 0.000 0.952 264 K CB 0.087 32.514 32.500 -0.122 0.000 0.736 264 K HN 0.281 nan 8.250 nan 0.000 0.453 265 L N 0.711 121.791 121.223 -0.239 0.000 2.217 265 L HA -0.115 4.225 4.340 -0.000 0.000 0.211 265 L C 2.172 178.998 176.870 -0.073 0.000 1.107 265 L CA 0.870 55.586 54.840 -0.207 0.000 0.783 265 L CB -0.225 41.654 42.059 -0.299 0.000 0.919 265 L HN 0.079 nan 8.230 nan 0.000 0.442 266 K N -0.625 119.760 120.400 -0.025 0.000 2.067 266 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 266 K C 1.995 178.628 176.600 0.055 0.000 1.048 266 K CA 0.992 57.288 56.287 0.015 0.000 0.954 266 K CB -0.520 31.998 32.500 0.031 0.000 0.737 266 K HN 0.084 nan 8.250 nan 0.000 0.444 267 Y N 2.426 122.692 120.300 -0.057 0.000 2.114 267 Y HA -0.280 4.270 4.550 -0.000 0.000 0.282 267 Y C 2.547 178.422 175.900 -0.041 0.000 1.165 267 Y CA 1.918 59.992 58.100 -0.042 0.000 1.148 267 Y CB -0.052 38.383 38.460 -0.042 0.000 0.972 267 Y HN 0.043 nan 8.280 nan 0.000 0.504 268 K N -0.233 120.224 120.400 0.094 0.000 1.985 268 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 268 K C 2.306 178.900 176.600 -0.010 0.000 1.047 268 K CA 1.288 57.592 56.287 0.028 0.000 0.932 268 K CB -0.482 32.024 32.500 0.009 0.000 0.716 268 K HN 0.269 nan 8.250 nan 0.000 0.439 269 A N 1.199 124.011 122.820 -0.012 0.000 1.958 269 A HA -0.207 4.113 4.320 -0.000 0.000 0.221 269 A C 2.043 179.615 177.584 -0.019 0.000 1.178 269 A CA 1.729 53.759 52.037 -0.011 0.000 0.642 269 A CB -0.565 18.428 19.000 -0.012 0.000 0.816 269 A HN 0.363 nan 8.150 nan 0.000 0.453 270 I N -0.123 120.420 120.570 -0.046 0.000 2.163 270 I HA -0.162 4.008 4.170 -0.000 0.000 0.240 270 I C 2.726 178.796 176.117 -0.080 0.000 1.081 270 I CA 1.820 63.076 61.300 -0.073 0.000 1.353 270 I CB -0.645 37.275 38.000 -0.134 0.000 1.054 270 I HN 0.235 nan 8.210 nan 0.000 0.407 271 S N 0.214 115.854 115.700 -0.099 0.000 2.359 271 S HA -0.272 4.198 4.470 -0.000 0.000 0.223 271 S C 1.838 176.393 174.600 -0.075 0.000 1.039 271 S CA 1.628 59.774 58.200 -0.091 0.000 1.042 271 S CB -0.566 62.593 63.200 -0.068 0.000 0.915 271 S HN 0.515 nan 8.310 nan 0.000 0.439 272 E N 0.497 120.663 120.200 -0.057 0.000 2.333 272 E HA -0.166 4.184 4.350 -0.000 0.000 0.200 272 E C 1.831 178.387 176.600 -0.073 0.000 1.010 272 E CA 0.809 57.166 56.400 -0.072 0.000 0.841 272 E CB -0.077 29.616 29.700 -0.012 0.000 0.757 272 E HN 0.449 nan 8.360 nan 0.000 0.508 273 E N 0.356 120.552 120.200 -0.006 0.000 2.170 273 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 273 E C 2.175 178.781 176.600 0.010 0.000 0.981 273 E CA 0.338 56.778 56.400 0.066 0.000 0.830 273 E CB -0.059 29.666 29.700 0.043 0.000 0.775 273 E HN 0.327 nan 8.360 nan 0.000 0.470 274 L N 1.371 122.566 121.223 -0.046 0.000 2.141 274 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 274 L C 2.346 179.170 176.870 -0.077 0.000 1.094 274 L CA 1.019 55.829 54.840 -0.051 0.000 0.763 274 L CB -0.328 41.694 42.059 -0.063 0.000 0.908 274 L HN 0.096 nan 8.230 nan 0.000 0.437 275 D N -0.114 120.192 120.400 -0.156 0.000 2.106 275 D HA -0.247 4.393 4.640 -0.000 0.000 0.191 275 D C 1.933 178.093 176.300 -0.234 0.000 0.997 275 D CA 1.490 55.346 54.000 -0.240 0.000 0.834 275 D CB -0.003 40.561 40.800 -0.393 0.000 0.956 275 D HN 0.405 nan 8.370 nan 0.000 0.448 276 H N -0.251 118.810 119.070 -0.015 0.000 2.524 276 H HA 0.086 4.641 4.556 -0.000 0.000 0.282 276 H C 1.689 177.009 175.328 -0.014 0.000 1.016 276 H CA 0.905 56.946 56.048 -0.013 0.000 1.270 276 H CB 0.111 29.866 29.762 -0.013 0.000 1.394 276 H HN 0.202 nan 8.280 nan 0.000 0.568 277 A N 0.981 123.834 122.820 0.055 0.000 1.864 277 A HA 0.000 4.320 4.320 -0.000 0.000 0.213 277 A C 2.352 179.940 177.584 0.005 0.000 1.266 277 A CA 0.389 52.443 52.037 0.028 0.000 0.612 277 A CB -0.780 18.228 19.000 0.013 0.000 0.940 277 A HN 0.234 nan 8.150 nan 0.000 0.463 278 L N 1.653 122.868 121.223 -0.013 0.000 2.043 278 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 278 L C 2.110 178.973 176.870 -0.011 0.000 1.075 278 L CA 2.684 57.514 54.840 -0.015 0.000 0.752 278 L CB -0.758 41.286 42.059 -0.025 0.000 0.891 278 L HN 0.696 nan 8.230 nan 0.000 0.432 279 N N -1.358 117.334 118.700 -0.013 0.000 2.416 279 N HA -0.190 4.550 4.740 -0.000 0.000 0.177 279 N C 1.533 177.048 175.510 0.008 0.000 1.036 279 N CA 1.249 54.295 53.050 -0.006 0.000 0.901 279 N CB -0.452 38.027 38.487 -0.014 0.000 0.976 279 N HN 0.384 nan 8.380 nan 0.000 0.444 280 D N 0.693 121.104 120.400 0.019 0.000 2.228 280 D HA -0.154 4.486 4.640 -0.000 0.000 0.203 280 D C 2.096 178.405 176.300 0.016 0.000 0.988 280 D CA 1.576 55.593 54.000 0.029 0.000 0.864 280 D CB -0.002 40.822 40.800 0.040 0.000 0.928 280 D HN 0.660 nan 8.370 nan 0.000 0.469 281 M N -2.676 116.930 119.600 0.009 0.000 2.567 281 M HA 0.225 4.705 4.480 -0.000 0.000 0.261 281 M C 1.012 177.313 176.300 0.003 0.000 1.180 281 M CA -0.029 55.274 55.300 0.005 0.000 1.143 281 M CB -0.160 32.441 32.600 0.002 0.000 1.319 281 M HN -0.373 nan 8.290 nan 0.000 0.490 282 T N 0.000 114.555 114.554 0.001 0.000 3.816 282 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 282 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 282 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 282 T HN 0.000 nan 8.240 nan 0.000 0.658