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 2rkl_1_C DATA FIRST_RESID 278 DATA SEQUENCE GSTKDELTKI MDRASKIEQI QKLAKYAISA LNYEDLPTAK DELTKALDLL DATA SEQUENCE NSI 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 278 G HA2 0.000 nan 3.960 nan 0.000 0.244 278 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 278 G C 0.000 174.901 174.900 0.001 0.000 0.946 278 G CA 0.000 45.101 45.100 0.001 0.000 0.502 279 S N -0.755 114.946 115.700 0.001 0.000 2.576 279 S HA 0.312 4.782 4.470 0.000 0.000 0.272 279 S C 1.514 176.114 174.600 0.001 0.000 1.352 279 S CA 1.136 59.337 58.200 0.001 0.000 1.021 279 S CB 0.986 64.186 63.200 0.001 0.000 0.887 279 S HN 0.821 nan 8.310 nan 0.000 0.542 280 T N 1.690 116.245 114.554 0.001 0.000 2.635 280 T HA -0.177 4.173 4.350 0.000 0.000 0.267 280 T C 1.747 176.448 174.700 0.001 0.000 1.040 280 T CA 1.885 63.985 62.100 0.001 0.000 1.156 280 T CB -0.501 68.368 68.868 0.001 0.000 0.863 280 T HN 0.776 nan 8.240 nan 0.000 0.430 281 K N 0.701 121.101 120.400 0.001 0.000 2.009 281 K HA -0.188 4.132 4.320 0.000 0.000 0.210 281 K C 1.990 178.591 176.600 0.001 0.000 1.049 281 K CA 1.938 58.226 56.287 0.001 0.000 0.929 281 K CB -0.159 32.341 32.500 0.001 0.000 0.714 281 K HN 0.212 nan 8.250 nan 0.000 0.440 282 D N 0.537 120.938 120.400 0.001 0.000 2.117 282 D HA -0.148 4.492 4.640 0.000 0.000 0.197 282 D C 1.900 178.200 176.300 0.001 0.000 0.987 282 D CA 1.027 55.028 54.000 0.001 0.000 0.829 282 D CB -0.091 40.709 40.800 0.001 0.000 0.961 282 D HN 0.302 nan 8.370 nan 0.000 0.460 283 E N 0.401 120.602 120.200 0.001 0.000 2.152 283 E HA -0.033 4.317 4.350 0.000 0.000 0.192 283 E C 2.514 179.115 176.600 0.001 0.000 0.983 283 E CA 0.120 56.521 56.400 0.001 0.000 0.818 283 E CB -0.146 29.555 29.700 0.001 0.000 0.758 283 E HN 0.356 nan 8.360 nan 0.000 0.467 284 L N 0.711 121.934 121.223 0.001 0.000 2.109 284 L HA -0.119 4.221 4.340 0.000 0.000 0.207 284 L C 2.463 179.334 176.870 0.001 0.000 1.086 284 L CA 1.169 56.010 54.840 0.001 0.000 0.760 284 L CB -0.533 41.526 42.059 0.001 0.000 0.910 284 L HN 0.102 nan 8.230 nan 0.000 0.437 285 T N -0.505 114.050 114.554 0.001 0.000 2.720 285 T HA -0.270 4.080 4.350 0.000 0.000 0.268 285 T C 1.903 176.604 174.700 0.002 0.000 1.037 285 T CA 1.573 63.674 62.100 0.001 0.000 1.144 285 T CB -0.116 68.753 68.868 0.002 0.000 0.864 285 T HN 0.244 nan 8.240 nan 0.000 0.444 286 K N 0.668 121.070 120.400 0.002 0.000 2.057 286 K HA -0.026 4.294 4.320 0.000 0.000 0.207 286 K C 2.189 178.790 176.600 0.002 0.000 1.049 286 K CA 1.220 57.508 56.287 0.002 0.000 0.931 286 K CB -0.281 32.220 32.500 0.002 0.000 0.714 286 K HN 0.326 nan 8.250 nan 0.000 0.440 287 I N 0.586 121.157 120.570 0.001 0.000 2.394 287 I HA -0.255 3.915 4.170 0.000 0.000 0.251 287 I C 2.252 178.369 176.117 0.001 0.000 1.136 287 I CA 1.094 62.395 61.300 0.001 0.000 1.425 287 I CB -0.100 37.900 38.000 0.001 0.000 1.079 287 I HN 0.245 nan 8.210 nan 0.000 0.425 288 M N -0.189 119.412 119.600 0.001 0.000 2.394 288 M HA -0.162 4.318 4.480 0.000 0.000 0.264 288 M C 1.496 177.797 176.300 0.001 0.000 1.073 288 M CA 1.417 56.717 55.300 0.001 0.000 1.111 288 M CB -0.305 32.296 32.600 0.001 0.000 1.401 288 M HN 0.110 nan 8.290 nan 0.000 0.448 289 D N 0.027 120.428 120.400 0.002 0.000 2.350 289 D HA -0.038 4.602 4.640 0.000 0.000 0.213 289 D C 1.906 178.208 176.300 0.002 0.000 1.031 289 D CA 0.303 54.304 54.000 0.002 0.000 0.861 289 D CB 0.211 41.013 40.800 0.003 0.000 0.926 289 D HN 0.113 nan 8.370 nan 0.000 0.520 290 R N 0.324 120.825 120.500 0.002 0.000 2.115 290 R HA -0.261 4.079 4.340 0.000 0.000 0.239 290 R C 2.064 178.365 176.300 0.001 0.000 1.133 290 R CA 1.911 58.012 56.100 0.002 0.000 0.935 290 R CB -0.478 29.823 30.300 0.001 0.000 0.853 290 R HN 0.218 nan 8.270 nan 0.000 0.433 291 A N -0.048 122.772 122.820 0.000 0.000 1.917 291 A HA -0.224 4.096 4.320 0.000 0.000 0.219 291 A C 2.231 179.815 177.584 -0.001 0.000 1.182 291 A CA 2.159 54.195 52.037 -0.001 0.000 0.633 291 A CB -0.883 18.116 19.000 -0.002 0.000 0.819 291 A HN 0.581 nan 8.150 nan 0.000 0.448 292 S N -0.540 115.161 115.700 0.001 0.000 2.368 292 S HA -0.198 4.272 4.470 0.000 0.000 0.225 292 S C 2.032 176.634 174.600 0.004 0.000 1.030 292 S CA 1.825 60.026 58.200 0.002 0.000 0.999 292 S CB -0.319 62.883 63.200 0.004 0.000 0.844 292 S HN 0.614 nan 8.310 nan 0.000 0.459 293 K N 0.381 120.784 120.400 0.005 0.000 2.057 293 K HA 0.044 4.364 4.320 0.000 0.000 0.206 293 K C 2.089 178.692 176.600 0.005 0.000 1.050 293 K CA 1.558 57.849 56.287 0.007 0.000 0.935 293 K CB -0.338 32.165 32.500 0.006 0.000 0.715 293 K HN 0.437 nan 8.250 nan 0.000 0.439 294 I N 1.857 122.428 120.570 0.002 0.000 2.163 294 I HA -0.321 3.849 4.170 0.000 0.000 0.243 294 I C 2.587 178.702 176.117 -0.004 0.000 1.085 294 I CA 1.620 62.920 61.300 -0.000 0.000 1.347 294 I CB -0.484 37.515 38.000 -0.002 0.000 1.044 294 I HN 0.313 nan 8.210 nan 0.000 0.408 295 E N 1.023 121.219 120.200 -0.005 0.000 2.110 295 E HA -0.333 4.017 4.350 0.000 0.000 0.193 295 E C 2.115 178.708 176.600 -0.011 0.000 0.988 295 E CA 1.295 57.687 56.400 -0.012 0.000 0.804 295 E CB -0.452 29.241 29.700 -0.012 0.000 0.745 295 E HN 0.564 nan 8.360 nan 0.000 0.458 296 Q N 0.834 120.635 119.800 0.002 0.000 2.079 296 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 296 Q C 2.235 178.247 176.000 0.019 0.000 0.974 296 Q CA 1.630 57.443 55.803 0.016 0.000 0.840 296 Q CB -0.077 28.676 28.738 0.024 0.000 0.898 296 Q HN 0.436 nan 8.270 nan 0.000 0.430 297 I N 0.517 121.095 120.570 0.013 0.000 2.179 297 I HA -0.325 3.845 4.170 0.000 0.000 0.242 297 I C 2.448 178.568 176.117 0.004 0.000 1.088 297 I CA 1.390 62.698 61.300 0.014 0.000 1.357 297 I CB -0.262 37.744 38.000 0.010 0.000 1.051 297 I HN 0.303 nan 8.210 nan 0.000 0.409 298 Q N 0.505 120.298 119.800 -0.012 0.000 2.084 298 Q HA -0.261 4.079 4.340 0.000 0.000 0.202 298 Q C 2.260 178.223 176.000 -0.062 0.000 0.978 298 Q CA 1.508 57.294 55.803 -0.030 0.000 0.844 298 Q CB -0.189 28.529 28.738 -0.033 0.000 0.898 298 Q HN 0.396 nan 8.270 nan 0.000 0.426 299 K N 0.909 121.261 120.400 -0.080 0.000 2.032 299 K HA -0.168 4.152 4.320 0.000 0.000 0.209 299 K C 2.010 178.516 176.600 -0.155 0.000 1.048 299 K CA 1.038 57.212 56.287 -0.188 0.000 0.927 299 K CB -0.077 32.342 32.500 -0.135 0.000 0.712 299 K HN 0.130 nan 8.250 nan 0.000 0.441 300 L N 0.324 121.572 121.223 0.042 0.000 2.046 300 L HA -0.192 4.148 4.340 0.000 0.000 0.208 300 L C 2.604 179.539 176.870 0.108 0.000 1.077 300 L CA 1.353 56.290 54.840 0.162 0.000 0.747 300 L CB -0.524 41.605 42.059 0.117 0.000 0.896 300 L HN 0.294 nan 8.230 nan 0.000 0.432 301 A N 0.036 122.879 122.820 0.039 0.000 1.902 301 A HA -0.228 4.092 4.320 0.000 0.000 0.217 301 A C 2.320 179.915 177.584 0.019 0.000 1.181 301 A CA 1.762 53.816 52.037 0.028 0.000 0.623 301 A CB -0.373 18.632 19.000 0.009 0.000 0.818 301 A HN 0.331 nan 8.150 nan 0.000 0.443 302 K N -1.482 118.894 120.400 -0.038 0.000 2.063 302 K HA -0.175 4.145 4.320 0.000 0.000 0.208 302 K C 1.888 178.488 176.600 0.000 0.000 1.048 302 K CA 1.778 58.026 56.287 -0.065 0.000 0.928 302 K CB -0.432 31.968 32.500 -0.167 0.000 0.713 302 K HN 0.563 nan 8.250 nan 0.000 0.442 303 Y N 0.817 121.128 120.300 0.019 0.000 2.165 303 Y HA -0.206 4.344 4.550 0.000 0.000 0.286 303 Y C 2.488 178.406 175.900 0.030 0.000 1.155 303 Y CA 1.062 59.176 58.100 0.022 0.000 1.164 303 Y CB -0.768 37.700 38.460 0.013 0.000 0.978 303 Y HN 0.096 nan 8.280 nan 0.000 0.513 304 A N -0.075 122.857 122.820 0.188 0.000 1.930 304 A HA -0.131 4.189 4.320 0.000 0.000 0.217 304 A C 2.286 179.928 177.584 0.097 0.000 1.175 304 A CA 1.523 53.631 52.037 0.118 0.000 0.627 304 A CB -1.044 18.007 19.000 0.084 0.000 0.815 304 A HN 0.447 nan 8.150 nan 0.000 0.443 305 I N -0.681 119.937 120.570 0.081 0.000 2.163 305 I HA -0.249 3.921 4.170 0.000 0.000 0.243 305 I C 2.857 179.025 176.117 0.085 0.000 1.085 305 I CA 1.648 62.985 61.300 0.061 0.000 1.347 305 I CB -0.244 37.778 38.000 0.036 0.000 1.044 305 I HN 0.407 nan 8.210 nan 0.000 0.408 306 S N 0.370 116.142 115.700 0.121 0.000 2.368 306 S HA -0.155 4.315 4.470 0.000 0.000 0.224 306 S C 2.226 176.976 174.600 0.251 0.000 1.029 306 S CA 1.313 59.618 58.200 0.175 0.000 0.988 306 S CB -0.246 63.072 63.200 0.197 0.000 0.838 306 S HN 0.463 nan 8.310 nan 0.000 0.462 307 A N 1.285 124.226 122.820 0.200 0.000 1.940 307 A HA 0.022 4.342 4.320 0.000 0.000 0.219 307 A C 2.141 179.842 177.584 0.196 0.000 1.176 307 A CA 1.414 53.567 52.037 0.194 0.000 0.631 307 A CB -0.762 18.300 19.000 0.105 0.000 0.814 307 A HN 0.588 nan 8.150 nan 0.000 0.446 308 L N -0.206 121.092 121.223 0.125 0.000 2.275 308 L HA -0.139 4.201 4.340 0.000 0.000 0.215 308 L C 1.850 178.743 176.870 0.039 0.000 1.119 308 L CA 0.593 55.478 54.840 0.075 0.000 0.790 308 L CB -0.524 41.563 42.059 0.047 0.000 0.919 308 L HN 0.343 nan 8.230 nan 0.000 0.443 309 N N -0.454 118.257 118.700 0.018 0.000 2.443 309 N HA -0.168 4.572 4.740 0.000 0.000 0.184 309 N C 0.958 176.255 175.510 -0.356 0.000 1.037 309 N CA 1.242 54.188 53.050 -0.173 0.000 0.896 309 N CB -0.056 38.278 38.487 -0.255 0.000 0.959 309 N HN 0.431 nan 8.380 nan 0.000 0.442 310 Y N 0.472 120.780 120.300 0.013 0.000 2.555 310 Y HA 0.208 4.758 4.550 0.000 0.000 0.259 310 Y C 0.161 176.065 175.900 0.007 0.000 1.179 310 Y CA -0.418 57.687 58.100 0.009 0.000 1.230 310 Y CB -0.070 38.396 38.460 0.009 0.000 1.146 310 Y HN -0.061 nan 8.280 nan 0.000 0.526 311 E N 0.164 120.420 120.200 0.092 0.000 2.539 311 E HA -0.288 4.062 4.350 0.000 0.000 0.253 311 E C -0.569 176.077 176.600 0.076 0.000 1.145 311 E CA 0.806 57.245 56.400 0.064 0.000 0.738 311 E CB -0.960 28.764 29.700 0.040 0.000 1.308 311 E HN 0.377 nan 8.360 nan 0.000 0.409 312 D N 0.760 121.222 120.400 0.104 0.000 2.619 312 D HA 0.119 4.759 4.640 0.000 0.000 0.224 312 D C 1.183 177.513 176.300 0.049 0.000 1.133 312 D CA -0.032 54.012 54.000 0.073 0.000 1.017 312 D CB -0.096 40.750 40.800 0.078 0.000 1.077 312 D HN 0.277 nan 8.370 nan 0.000 0.503 313 L N 2.232 123.477 121.223 0.037 0.000 2.056 313 L HA -0.052 4.288 4.340 0.000 0.000 0.207 313 L C -0.461 176.421 176.870 0.020 0.000 1.078 313 L CA 0.922 55.779 54.840 0.028 0.000 0.749 313 L CB -1.544 40.528 42.059 0.023 0.000 0.901 313 L HN 0.262 nan 8.230 nan 0.000 0.433 314 P HA -0.117 nan 4.420 nan 0.000 0.216 314 P C 1.659 178.962 177.300 0.004 0.000 1.153 314 P CA 1.376 64.480 63.100 0.007 0.000 0.848 314 P CB -0.035 31.666 31.700 0.002 0.000 0.787 315 T N -0.621 113.934 114.554 0.002 0.000 2.737 315 T HA -0.083 4.267 4.350 0.000 0.000 0.265 315 T C 1.905 176.611 174.700 0.011 0.000 1.038 315 T CA 1.541 63.638 62.100 -0.006 0.000 1.144 315 T CB -0.928 67.929 68.868 -0.018 0.000 0.866 315 T HN 0.022 nan 8.240 nan 0.000 0.434 316 A N 1.683 124.519 122.820 0.028 0.000 1.908 316 A HA -0.152 4.168 4.320 0.000 0.000 0.218 316 A C 2.206 179.809 177.584 0.031 0.000 1.181 316 A CA 2.062 54.123 52.037 0.040 0.000 0.627 316 A CB -0.554 18.474 19.000 0.047 0.000 0.818 316 A HN 0.501 nan 8.150 nan 0.000 0.445 317 K N -0.326 120.087 120.400 0.022 0.000 2.026 317 K HA -0.247 4.073 4.320 0.000 0.000 0.208 317 K C 1.798 178.408 176.600 0.016 0.000 1.048 317 K CA 1.948 58.246 56.287 0.018 0.000 0.929 317 K CB -0.306 32.201 32.500 0.013 0.000 0.713 317 K HN 0.456 nan 8.250 nan 0.000 0.439 318 D N 0.222 120.628 120.400 0.011 0.000 2.123 318 D HA -0.174 4.466 4.640 0.000 0.000 0.196 318 D C 1.543 177.852 176.300 0.015 0.000 0.992 318 D CA 1.627 55.631 54.000 0.007 0.000 0.833 318 D CB 0.158 40.955 40.800 -0.004 0.000 0.954 318 D HN 0.357 nan 8.370 nan 0.000 0.455 319 E N -0.420 119.794 120.200 0.024 0.000 2.072 319 E HA -0.103 4.247 4.350 0.000 0.000 0.191 319 E C 2.331 178.960 176.600 0.048 0.000 0.985 319 E CA 0.626 57.054 56.400 0.046 0.000 0.801 319 E CB -0.050 29.694 29.700 0.074 0.000 0.750 319 E HN 0.365 nan 8.360 nan 0.000 0.452 320 L N 0.638 121.885 121.223 0.040 0.000 2.093 320 L HA -0.148 4.192 4.340 0.000 0.000 0.208 320 L C 2.478 179.363 176.870 0.025 0.000 1.085 320 L CA 1.053 55.913 54.840 0.033 0.000 0.755 320 L CB -0.522 41.554 42.059 0.029 0.000 0.904 320 L HN 0.185 nan 8.230 nan 0.000 0.435 321 T N -0.406 114.161 114.554 0.021 0.000 2.708 321 T HA -0.184 4.166 4.350 0.000 0.000 0.266 321 T C 1.930 176.640 174.700 0.017 0.000 1.037 321 T CA 1.241 63.350 62.100 0.016 0.000 1.146 321 T CB -0.069 68.806 68.868 0.012 0.000 0.865 321 T HN 0.263 nan 8.240 nan 0.000 0.435 322 K N 1.077 121.489 120.400 0.020 0.000 2.057 322 K HA -0.000 4.320 4.320 0.000 0.000 0.207 322 K C 2.663 179.278 176.600 0.025 0.000 1.049 322 K CA 1.180 57.480 56.287 0.022 0.000 0.931 322 K CB -0.304 32.211 32.500 0.026 0.000 0.714 322 K HN 0.281 nan 8.250 nan 0.000 0.440 323 A N 1.358 124.196 122.820 0.030 0.000 1.883 323 A HA -0.178 4.142 4.320 0.000 0.000 0.217 323 A C 2.097 179.693 177.584 0.020 0.000 1.186 323 A CA 1.314 53.368 52.037 0.028 0.000 0.624 323 A CB -0.569 18.450 19.000 0.032 0.000 0.822 323 A HN 0.241 nan 8.150 nan 0.000 0.444 324 L N 0.025 121.258 121.223 0.017 0.000 2.056 324 L HA -0.136 4.204 4.340 0.000 0.000 0.207 324 L C 1.593 178.470 176.870 0.011 0.000 1.078 324 L CA 2.411 57.258 54.840 0.013 0.000 0.749 324 L CB -0.697 41.369 42.059 0.012 0.000 0.901 324 L HN 0.333 nan 8.230 nan 0.000 0.433 325 D N -0.514 119.893 120.400 0.012 0.000 2.117 325 D HA -0.181 4.459 4.640 0.000 0.000 0.197 325 D C 2.338 178.644 176.300 0.010 0.000 0.987 325 D CA 1.511 55.517 54.000 0.010 0.000 0.829 325 D CB -0.183 40.623 40.800 0.010 0.000 0.961 325 D HN 0.358 nan 8.370 nan 0.000 0.460 326 L N 0.133 121.363 121.223 0.013 0.000 2.056 326 L HA -0.146 4.194 4.340 0.000 0.000 0.207 326 L C 2.356 179.232 176.870 0.010 0.000 1.078 326 L CA 0.353 55.201 54.840 0.012 0.000 0.749 326 L CB -0.281 41.787 42.059 0.016 0.000 0.901 326 L HN 0.077 nan 8.230 nan 0.000 0.433 327 L N 0.268 121.497 121.223 0.010 0.000 2.046 327 L HA -0.193 4.147 4.340 0.000 0.000 0.208 327 L C 2.066 178.940 176.870 0.006 0.000 1.077 327 L CA 1.777 56.622 54.840 0.008 0.000 0.747 327 L CB -0.863 41.200 42.059 0.008 0.000 0.896 327 L HN 0.258 nan 8.230 nan 0.000 0.432 328 N N -0.828 117.876 118.700 0.007 0.000 2.573 328 N HA -0.094 4.646 4.740 0.000 0.000 0.187 328 N C 1.905 177.418 175.510 0.005 0.000 1.107 328 N CA 1.039 54.093 53.050 0.006 0.000 0.918 328 N CB -0.116 38.374 38.487 0.006 0.000 0.966 328 N HN 0.629 nan 8.380 nan 0.000 0.448 329 S N -0.542 115.162 115.700 0.006 0.000 2.456 329 S HA 0.152 4.622 4.470 0.000 0.000 0.224 329 S C 1.072 175.674 174.600 0.005 0.000 1.035 329 S CA -0.322 57.882 58.200 0.005 0.000 0.940 329 S CB 0.097 63.301 63.200 0.006 0.000 0.799 329 S HN 0.073 nan 8.310 nan 0.000 0.508 330 I N 0.000 120.573 120.570 0.005 0.000 0.000 330 I HA 0.000 4.170 4.170 0.000 0.000 0.000 330 I CA 0.000 61.302 61.300 0.004 0.000 0.000 330 I CB 0.000 38.002 38.000 0.004 0.000 0.000 330 I HN 0.000 nan 8.210 nan 0.000 0.000