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 2doi_1_C DATA FIRST_RESID 303 DATA SEQUENCE KLTADAELQR LKNERHEEAE LERL 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 303 K HA 0.000 nan 4.320 nan 0.000 0.191 303 K C 0.000 176.597 176.600 -0.005 0.000 0.988 303 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 303 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 304 L N 0.990 122.210 121.223 -0.005 0.000 2.448 304 L HA 0.252 4.592 4.340 0.000 0.000 0.184 304 L C 0.827 177.694 176.870 -0.006 0.000 1.310 304 L CA 0.858 55.695 54.840 -0.005 0.000 2.940 304 L CB -0.848 41.209 42.059 -0.004 0.000 2.857 304 L HN 0.925 nan 8.230 nan 0.000 1.053 305 T N -1.127 113.424 114.554 -0.005 0.000 1.542 305 T HA -0.275 4.075 4.350 0.000 0.000 0.562 305 T C 0.977 175.672 174.700 -0.008 0.000 0.896 305 T CA 0.581 62.677 62.100 -0.006 0.000 2.653 305 T CB -1.398 67.466 68.868 -0.006 0.000 1.628 305 T HN 0.728 nan 8.240 nan 0.000 0.419 306 A N 1.365 124.180 122.820 -0.008 0.000 2.125 306 A HA -0.115 4.205 4.320 0.000 0.000 0.199 306 A C 1.902 179.479 177.584 -0.012 0.000 1.193 306 A CA 2.378 54.408 52.037 -0.010 0.000 0.747 306 A CB -1.401 17.593 19.000 -0.010 0.000 0.853 306 A HN 0.976 nan 8.150 nan 0.000 0.513 307 D N -0.360 120.033 120.400 -0.012 0.000 2.723 307 D HA -0.325 4.315 4.640 0.000 0.000 0.208 307 D C 2.043 178.333 176.300 -0.015 0.000 1.050 307 D CA 2.823 56.814 54.000 -0.014 0.000 0.893 307 D CB -0.999 39.794 40.800 -0.011 0.000 1.062 307 D HN 0.646 nan 8.370 nan 0.000 0.478 308 A N 0.476 123.289 122.820 -0.012 0.000 1.984 308 A HA -0.384 3.936 4.320 0.000 0.000 0.224 308 A C 2.087 179.662 177.584 -0.015 0.000 1.256 308 A CA 2.547 54.577 52.037 -0.012 0.000 0.679 308 A CB -0.655 18.340 19.000 -0.009 0.000 0.829 308 A HN 0.281 nan 8.150 nan 0.000 0.483 309 E N -0.791 119.400 120.200 -0.015 0.000 2.014 309 E HA -0.046 4.304 4.350 0.000 0.000 0.190 309 E C 2.204 178.790 176.600 -0.023 0.000 0.980 309 E CA 1.045 57.435 56.400 -0.016 0.000 0.807 309 E CB -0.429 29.263 29.700 -0.014 0.000 0.770 309 E HN 0.622 nan 8.360 nan 0.000 0.451 310 L N 1.181 122.390 121.223 -0.025 0.000 1.971 310 L HA -0.289 4.051 4.340 0.000 0.000 0.215 310 L C 2.766 179.608 176.870 -0.046 0.000 1.072 310 L CA 1.593 56.413 54.840 -0.034 0.000 0.758 310 L CB -0.648 41.392 42.059 -0.032 0.000 0.889 310 L HN 0.156 nan 8.230 nan 0.000 0.433 311 Q N 0.280 120.057 119.800 -0.040 0.000 2.105 311 Q HA -0.315 4.026 4.340 0.000 0.000 0.217 311 Q C 2.225 178.194 176.000 -0.052 0.000 1.029 311 Q CA 2.212 57.989 55.803 -0.044 0.000 0.899 311 Q CB -0.273 28.448 28.738 -0.027 0.000 1.000 311 Q HN 0.299 nan 8.270 nan 0.000 0.414 312 R N -0.777 119.701 120.500 -0.037 0.000 2.070 312 R HA -0.112 4.228 4.340 0.000 0.000 0.232 312 R C 2.568 178.844 176.300 -0.040 0.000 1.138 312 R CA 1.517 57.598 56.100 -0.032 0.000 0.936 312 R CB -0.716 29.572 30.300 -0.020 0.000 0.839 312 R HN 0.305 nan 8.270 nan 0.000 0.429 313 L N 1.174 122.373 121.223 -0.040 0.000 2.040 313 L HA -0.372 3.968 4.340 0.000 0.000 0.228 313 L C 2.654 179.480 176.870 -0.074 0.000 1.092 313 L CA 2.001 56.814 54.840 -0.045 0.000 0.805 313 L CB -0.652 41.382 42.059 -0.042 0.000 0.905 313 L HN 0.241 nan 8.230 nan 0.000 0.443 314 K N -0.093 120.235 120.400 -0.119 0.000 1.969 314 K HA -0.221 4.099 4.320 0.000 0.000 0.216 314 K C 2.021 178.470 176.600 -0.252 0.000 1.048 314 K CA 1.959 58.101 56.287 -0.242 0.000 0.948 314 K CB -0.193 32.144 32.500 -0.271 0.000 0.726 314 K HN 0.339 nan 8.250 nan 0.000 0.442 315 N N 0.968 119.569 118.700 -0.165 0.000 2.073 315 N HA -0.297 4.443 4.740 0.000 0.000 0.199 315 N C 1.843 177.353 175.510 -0.001 0.000 1.023 315 N CA 2.077 55.096 53.050 -0.050 0.000 0.880 315 N CB -0.486 37.989 38.487 -0.020 0.000 1.052 315 N HN 0.428 nan 8.380 nan 0.000 0.449 316 E N 1.142 121.331 120.200 -0.018 0.000 2.049 316 E HA -0.186 4.165 4.350 0.000 0.000 0.198 316 E C 2.128 178.742 176.600 0.024 0.000 1.007 316 E CA 1.169 57.571 56.400 0.004 0.000 0.809 316 E CB 0.087 29.784 29.700 -0.005 0.000 0.749 316 E HN 0.303 nan 8.360 nan 0.000 0.450 317 R N -0.648 119.859 120.500 0.011 0.000 2.127 317 R HA -0.200 4.141 4.340 0.000 0.000 0.228 317 R C 2.505 178.890 176.300 0.141 0.000 1.125 317 R CA 1.853 57.986 56.100 0.056 0.000 0.904 317 R CB -0.921 29.404 30.300 0.042 0.000 0.831 317 R HN 0.356 nan 8.270 nan 0.000 0.431 318 H N 0.360 119.430 119.070 -0.000 0.000 2.304 318 H HA -0.237 4.319 4.556 -0.000 0.000 0.287 318 H C 1.977 177.305 175.328 -0.000 0.000 1.112 318 H CA 2.100 58.148 56.048 -0.000 0.000 1.200 318 H CB -0.600 29.162 29.762 -0.000 0.000 1.349 318 H HN 0.427 nan 8.280 nan 0.000 0.477 319 E N 0.593 120.880 120.200 0.145 0.000 2.171 319 E HA -0.217 4.133 4.350 0.000 0.000 0.197 319 E C 1.709 178.338 176.600 0.049 0.000 0.997 319 E CA 1.686 58.130 56.400 0.073 0.000 0.810 319 E CB 0.081 29.811 29.700 0.051 0.000 0.738 319 E HN 0.728 nan 8.360 nan 0.000 0.467 320 E N 0.315 120.547 120.200 0.053 0.000 2.060 320 E HA -0.033 4.317 4.350 0.000 0.000 0.189 320 E C 2.187 178.803 176.600 0.025 0.000 0.974 320 E CA 0.604 57.024 56.400 0.033 0.000 0.808 320 E CB -0.202 29.515 29.700 0.027 0.000 0.768 320 E HN 0.333 nan 8.360 nan 0.000 0.453 321 A N 2.086 124.925 122.820 0.031 0.000 1.896 321 A HA -0.395 3.925 4.320 0.000 0.000 0.220 321 A C 2.145 179.729 177.584 -0.000 0.000 1.206 321 A CA 2.232 54.276 52.037 0.013 0.000 0.647 321 A CB -0.889 18.115 19.000 0.008 0.000 0.828 321 A HN 0.367 nan 8.150 nan 0.000 0.455 322 E N -0.431 119.768 120.200 -0.002 0.000 2.132 322 E HA -0.263 4.087 4.350 0.000 0.000 0.218 322 E C 1.788 178.386 176.600 -0.003 0.000 1.058 322 E CA 2.047 58.442 56.400 -0.009 0.000 0.882 322 E CB -0.315 29.387 29.700 0.003 0.000 0.774 322 E HN 0.631 nan 8.360 nan 0.000 0.467 323 L N -0.054 121.172 121.223 0.005 0.000 2.395 323 L HA -0.067 4.273 4.340 0.000 0.000 0.218 323 L C 2.086 178.958 176.870 0.003 0.000 1.130 323 L CA 0.647 55.490 54.840 0.004 0.000 0.826 323 L CB -0.278 41.785 42.059 0.008 0.000 0.941 323 L HN 0.157 nan 8.230 nan 0.000 0.451 324 E N 0.147 120.349 120.200 0.003 0.000 2.030 324 E HA -0.116 4.234 4.350 0.000 0.000 0.189 324 E C 2.066 178.665 176.600 -0.002 0.000 0.974 324 E CA 0.300 56.701 56.400 0.002 0.000 0.807 324 E CB -0.212 29.490 29.700 0.003 0.000 0.771 324 E HN 0.146 nan 8.360 nan 0.000 0.451 325 R N 0.450 120.947 120.500 -0.004 0.000 2.316 325 R HA -0.189 4.152 4.340 0.000 0.000 0.257 325 R C -0.112 176.185 176.300 -0.006 0.000 1.198 325 R CA 0.674 56.770 56.100 -0.007 0.000 1.026 325 R CB -0.229 30.064 30.300 -0.012 0.000 0.872 325 R HN 0.026 nan 8.270 nan 0.000 0.482 326 L N 0.000 121.221 121.223 -0.004 0.000 2.949 326 L HA 0.000 4.340 4.340 0.000 0.000 0.249 326 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 326 L CB 0.000 42.057 42.059 -0.002 0.000 0.961 326 L HN 0.000 nan 8.230 nan 0.000 0.502