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_D DATA FIRST_RESID 289 DATA SEQUENCE DRASKIEQIQ KLAKYAISAL NYEDLPTAKD ELTKALDLLN SI 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 289 D HA 0.000 nan 4.640 nan 0.000 0.175 289 D C 0.000 176.297 176.300 -0.006 0.000 2.045 289 D CA 0.000 53.997 54.000 -0.004 0.000 0.868 289 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 290 R N 1.068 121.564 120.500 -0.006 0.000 2.120 290 R HA 0.023 4.363 4.340 -0.000 0.000 0.234 290 R C 1.978 178.272 176.300 -0.010 0.000 1.123 290 R CA 1.760 57.856 56.100 -0.007 0.000 0.975 290 R CB -0.052 30.243 30.300 -0.007 0.000 0.866 290 R HN 0.149 nan 8.270 nan 0.000 0.446 291 A N 0.148 122.962 122.820 -0.010 0.000 1.930 291 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 291 A C 2.104 179.679 177.584 -0.014 0.000 1.175 291 A CA 1.721 53.750 52.037 -0.012 0.000 0.627 291 A CB -0.505 18.489 19.000 -0.011 0.000 0.815 291 A HN 0.560 nan 8.150 nan 0.000 0.443 292 S N 0.101 115.794 115.700 -0.012 0.000 2.383 292 S HA -0.153 4.317 4.470 -0.000 0.000 0.227 292 S C 1.824 176.415 174.600 -0.015 0.000 1.026 292 S CA 1.404 59.596 58.200 -0.012 0.000 0.981 292 S CB -0.304 62.892 63.200 -0.007 0.000 0.818 292 S HN 0.594 nan 8.310 nan 0.000 0.472 293 K N 1.139 121.531 120.400 -0.013 0.000 2.025 293 K HA 0.188 4.508 4.320 -0.000 0.000 0.207 293 K C 2.093 178.681 176.600 -0.019 0.000 1.049 293 K CA 1.480 57.759 56.287 -0.013 0.000 0.933 293 K CB -0.444 32.050 32.500 -0.010 0.000 0.714 293 K HN 0.353 nan 8.250 nan 0.000 0.438 294 I N 1.275 121.833 120.570 -0.020 0.000 2.208 294 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 294 I C 2.551 178.646 176.117 -0.036 0.000 1.097 294 I CA 1.297 62.582 61.300 -0.025 0.000 1.363 294 I CB -0.205 37.782 38.000 -0.021 0.000 1.051 294 I HN 0.233 nan 8.210 nan 0.000 0.413 295 E N 1.190 121.369 120.200 -0.035 0.000 2.118 295 E HA -0.318 4.032 4.350 -0.000 0.000 0.195 295 E C 2.035 178.596 176.600 -0.065 0.000 0.992 295 E CA 1.681 58.053 56.400 -0.047 0.000 0.804 295 E CB -0.205 29.473 29.700 -0.037 0.000 0.741 295 E HN 0.384 nan 8.360 nan 0.000 0.458 296 Q N 0.224 119.994 119.800 -0.050 0.000 2.079 296 Q HA -0.051 4.289 4.340 -0.000 0.000 0.200 296 Q C 2.067 178.023 176.000 -0.073 0.000 0.974 296 Q CA 1.970 57.740 55.803 -0.055 0.000 0.840 296 Q CB -0.311 28.413 28.738 -0.023 0.000 0.898 296 Q HN 0.527 nan 8.270 nan 0.000 0.430 297 I N 0.200 120.737 120.570 -0.056 0.000 2.179 297 I HA -0.341 3.829 4.170 -0.000 0.000 0.242 297 I C 2.443 178.510 176.117 -0.083 0.000 1.088 297 I CA 1.548 62.815 61.300 -0.055 0.000 1.357 297 I CB -0.364 37.614 38.000 -0.036 0.000 1.051 297 I HN 0.307 nan 8.210 nan 0.000 0.409 298 Q N 0.510 120.256 119.800 -0.089 0.000 2.096 298 Q HA -0.282 4.058 4.340 -0.000 0.000 0.204 298 Q C 2.267 178.158 176.000 -0.183 0.000 0.982 298 Q CA 1.674 57.413 55.803 -0.107 0.000 0.850 298 Q CB -0.225 28.461 28.738 -0.086 0.000 0.901 298 Q HN 0.413 nan 8.270 nan 0.000 0.422 299 K N 0.863 121.114 120.400 -0.247 0.000 2.026 299 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 299 K C 2.009 178.173 176.600 -0.727 0.000 1.048 299 K CA 1.008 56.999 56.287 -0.493 0.000 0.929 299 K CB -0.060 32.183 32.500 -0.428 0.000 0.713 299 K HN 0.134 nan 8.250 nan 0.000 0.439 300 L N 0.316 121.311 121.223 -0.380 0.000 2.083 300 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 300 L C 2.569 179.382 176.870 -0.095 0.000 1.083 300 L CA 1.215 55.955 54.840 -0.167 0.000 0.752 300 L CB -0.471 41.573 42.059 -0.025 0.000 0.899 300 L HN 0.287 nan 8.230 nan 0.000 0.433 301 A N -0.069 122.686 122.820 -0.108 0.000 1.933 301 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 301 A C 2.328 179.874 177.584 -0.063 0.000 1.175 301 A CA 1.612 53.612 52.037 -0.062 0.000 0.628 301 A CB -0.319 18.648 19.000 -0.056 0.000 0.814 301 A HN 0.305 nan 8.150 nan 0.000 0.444 302 K N -1.363 118.957 120.400 -0.133 0.000 2.057 302 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 302 K C 1.873 178.476 176.600 0.005 0.000 1.049 302 K CA 1.677 57.904 56.287 -0.100 0.000 0.931 302 K CB -0.376 32.025 32.500 -0.164 0.000 0.714 302 K HN 0.565 nan 8.250 nan 0.000 0.440 303 Y N 0.642 120.919 120.300 -0.039 0.000 2.181 303 Y HA -0.173 4.377 4.550 -0.000 0.000 0.288 303 Y C 2.462 178.331 175.900 -0.052 0.000 1.146 303 Y CA 0.664 58.735 58.100 -0.050 0.000 1.164 303 Y CB -1.110 37.327 38.460 -0.038 0.000 0.982 303 Y HN 0.072 nan 8.280 nan 0.000 0.515 304 A N 0.219 123.115 122.820 0.126 0.000 1.908 304 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 304 A C 2.354 179.956 177.584 0.029 0.000 1.181 304 A CA 1.775 53.848 52.037 0.060 0.000 0.627 304 A CB -1.151 17.873 19.000 0.040 0.000 0.818 304 A HN 0.447 nan 8.150 nan 0.000 0.445 305 I N -0.160 120.421 120.570 0.018 0.000 2.208 305 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 305 I C 2.664 178.774 176.117 -0.011 0.000 1.097 305 I CA 1.595 62.897 61.300 0.004 0.000 1.363 305 I CB -0.231 37.767 38.000 -0.004 0.000 1.051 305 I HN 0.240 nan 8.210 nan 0.000 0.413 306 S N 0.607 116.290 115.700 -0.027 0.000 2.371 306 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 306 S C 2.282 176.780 174.600 -0.170 0.000 1.029 306 S CA 1.099 59.230 58.200 -0.114 0.000 0.978 306 S CB -0.365 62.760 63.200 -0.125 0.000 0.833 306 S HN 0.527 nan 8.310 nan 0.000 0.466 307 A N 1.625 124.392 122.820 -0.087 0.000 1.908 307 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 307 A C 2.083 179.680 177.584 0.022 0.000 1.181 307 A CA 1.263 53.273 52.037 -0.046 0.000 0.627 307 A CB -0.779 18.218 19.000 -0.004 0.000 0.818 307 A HN 0.462 nan 8.150 nan 0.000 0.445 308 L N -0.352 120.885 121.223 0.022 0.000 2.141 308 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 308 L C 2.109 179.024 176.870 0.075 0.000 1.094 308 L CA 0.803 55.670 54.840 0.046 0.000 0.763 308 L CB -0.577 41.501 42.059 0.031 0.000 0.908 308 L HN 0.349 nan 8.230 nan 0.000 0.437 309 N N -0.303 118.441 118.700 0.073 0.000 2.223 309 N HA -0.193 4.547 4.740 -0.000 0.000 0.185 309 N C 1.389 177.093 175.510 0.323 0.000 1.016 309 N CA 1.390 54.529 53.050 0.149 0.000 0.863 309 N CB -0.146 38.409 38.487 0.114 0.000 0.983 309 N HN 0.476 nan 8.380 nan 0.000 0.429 310 Y N 0.686 120.992 120.300 0.009 0.000 2.493 310 Y HA 0.086 4.636 4.550 -0.000 0.000 0.275 310 Y C 0.076 175.979 175.900 0.004 0.000 1.183 310 Y CA -0.514 57.589 58.100 0.005 0.000 1.258 310 Y CB 0.340 38.801 38.460 0.002 0.000 1.108 310 Y HN -0.088 nan 8.280 nan 0.000 0.521 311 E N 0.762 121.052 120.200 0.151 0.000 2.586 311 E HA -0.261 4.089 4.350 -0.000 0.000 0.259 311 E C -0.828 175.816 176.600 0.074 0.000 1.107 311 E CA 0.860 57.309 56.400 0.081 0.000 0.754 311 E CB -1.349 28.381 29.700 0.050 0.000 1.335 311 E HN 0.436 nan 8.360 nan 0.000 0.411 312 D N 0.669 121.123 120.400 0.090 0.000 2.557 312 D HA 0.222 4.862 4.640 -0.000 0.000 0.236 312 D C 1.379 177.706 176.300 0.044 0.000 1.154 312 D CA -0.267 53.773 54.000 0.067 0.000 0.985 312 D CB -0.085 40.763 40.800 0.080 0.000 1.010 312 D HN 0.154 nan 8.370 nan 0.000 0.516 313 L N 2.425 123.669 121.223 0.035 0.000 2.056 313 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 313 L C -0.523 176.360 176.870 0.022 0.000 1.078 313 L CA 0.836 55.692 54.840 0.027 0.000 0.749 313 L CB -1.528 40.545 42.059 0.023 0.000 0.901 313 L HN 0.263 nan 8.230 nan 0.000 0.433 314 P HA -0.118 nan 4.420 nan 0.000 0.216 314 P C 1.643 178.952 177.300 0.016 0.000 1.150 314 P CA 1.385 64.495 63.100 0.016 0.000 0.837 314 P CB -0.053 31.655 31.700 0.014 0.000 0.786 315 T N -0.536 114.029 114.554 0.018 0.000 2.737 315 T HA -0.098 4.252 4.350 -0.000 0.000 0.265 315 T C 1.927 176.640 174.700 0.022 0.000 1.038 315 T CA 1.581 63.689 62.100 0.014 0.000 1.144 315 T CB -0.980 67.892 68.868 0.007 0.000 0.866 315 T HN 0.031 nan 8.240 nan 0.000 0.434 316 A N 1.699 124.534 122.820 0.025 0.000 1.908 316 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 316 A C 2.214 179.815 177.584 0.027 0.000 1.181 316 A CA 2.086 54.141 52.037 0.030 0.000 0.627 316 A CB -0.588 18.428 19.000 0.027 0.000 0.818 316 A HN 0.501 nan 8.150 nan 0.000 0.445 317 K N -0.536 119.877 120.400 0.022 0.000 2.032 317 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 317 K C 1.414 178.025 176.600 0.019 0.000 1.048 317 K CA 1.846 58.144 56.287 0.018 0.000 0.927 317 K CB -0.245 32.264 32.500 0.015 0.000 0.712 317 K HN 0.374 nan 8.250 nan 0.000 0.441 318 D N 0.654 121.066 120.400 0.020 0.000 2.144 318 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 318 D C 1.768 178.087 176.300 0.030 0.000 0.984 318 D CA 1.223 55.236 54.000 0.021 0.000 0.834 318 D CB -0.044 40.767 40.800 0.018 0.000 0.955 318 D HN 0.396 nan 8.370 nan 0.000 0.465 319 E N 0.168 120.392 120.200 0.041 0.000 2.051 319 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 319 E C 2.362 178.986 176.600 0.040 0.000 0.991 319 E CA 0.472 56.909 56.400 0.061 0.000 0.799 319 E CB -0.054 29.703 29.700 0.095 0.000 0.748 319 E HN 0.244 nan 8.360 nan 0.000 0.449 320 L N 0.636 121.876 121.223 0.029 0.000 2.093 320 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 320 L C 2.507 179.385 176.870 0.013 0.000 1.085 320 L CA 1.069 55.919 54.840 0.016 0.000 0.755 320 L CB -0.522 41.545 42.059 0.013 0.000 0.904 320 L HN 0.183 nan 8.230 nan 0.000 0.435 321 T N -0.617 113.946 114.554 0.015 0.000 2.708 321 T HA -0.218 4.132 4.350 -0.000 0.000 0.266 321 T C 1.936 176.643 174.700 0.012 0.000 1.037 321 T CA 1.516 63.623 62.100 0.012 0.000 1.146 321 T CB -0.097 68.778 68.868 0.012 0.000 0.865 321 T HN 0.065 nan 8.240 nan 0.000 0.435 322 K N 1.785 122.195 120.400 0.017 0.000 2.097 322 K HA 0.152 4.472 4.320 -0.000 0.000 0.205 322 K C 2.244 178.850 176.600 0.011 0.000 1.050 322 K CA 1.326 57.623 56.287 0.017 0.000 0.938 322 K CB -0.806 31.711 32.500 0.027 0.000 0.718 322 K HN 0.241 nan 8.250 nan 0.000 0.442 323 A N 0.720 123.545 122.820 0.009 0.000 1.883 323 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 323 A C 2.245 179.827 177.584 -0.004 0.000 1.186 323 A CA 1.753 53.788 52.037 -0.003 0.000 0.624 323 A CB -0.786 18.209 19.000 -0.010 0.000 0.822 323 A HN 0.327 nan 8.150 nan 0.000 0.444 324 L N -0.517 120.706 121.223 -0.001 0.000 2.083 324 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 324 L C 2.092 178.962 176.870 -0.000 0.000 1.083 324 L CA 1.392 56.231 54.840 -0.001 0.000 0.752 324 L CB -0.574 41.486 42.059 0.001 0.000 0.899 324 L HN 0.322 nan 8.230 nan 0.000 0.433 325 D N 0.015 120.416 120.400 0.002 0.000 2.117 325 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 325 D C 2.365 178.666 176.300 0.001 0.000 0.987 325 D CA 1.235 55.236 54.000 0.002 0.000 0.829 325 D CB -0.191 40.612 40.800 0.005 0.000 0.961 325 D HN 0.262 nan 8.370 nan 0.000 0.460 326 L N 0.058 121.281 121.223 0.000 0.000 2.056 326 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 326 L C 2.367 179.234 176.870 -0.005 0.000 1.078 326 L CA 0.331 55.170 54.840 -0.002 0.000 0.749 326 L CB -0.287 41.770 42.059 -0.004 0.000 0.901 326 L HN 0.062 nan 8.230 nan 0.000 0.433 327 L N 0.305 121.525 121.223 -0.006 0.000 2.079 327 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 327 L C 1.809 178.676 176.870 -0.005 0.000 1.081 327 L CA 1.951 56.787 54.840 -0.007 0.000 0.752 327 L CB -0.705 41.349 42.059 -0.008 0.000 0.896 327 L HN 0.268 nan 8.230 nan 0.000 0.433 328 N N -1.553 117.145 118.700 -0.003 0.000 2.515 328 N HA -0.082 4.658 4.740 -0.000 0.000 0.185 328 N C 1.566 177.075 175.510 -0.002 0.000 1.109 328 N CA 0.746 53.795 53.050 -0.002 0.000 0.903 328 N CB -0.014 38.472 38.487 -0.001 0.000 0.969 328 N HN 0.437 nan 8.380 nan 0.000 0.450 329 S N -0.205 115.493 115.700 -0.002 0.000 2.603 329 S HA 0.147 4.617 4.470 -0.000 0.000 0.220 329 S C 0.663 175.262 174.600 -0.002 0.000 0.967 329 S CA -0.237 57.962 58.200 -0.002 0.000 0.920 329 S CB -0.210 62.990 63.200 -0.001 0.000 0.773 329 S HN 0.112 nan 8.310 nan 0.000 0.529 330 I N 0.000 120.568 120.570 -0.003 0.000 2.984 330 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 330 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 330 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 330 I HN 0.000 nan 8.210 nan 0.000 0.494