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 3kpn_1_C DATA FIRST_RESID 1 DATA SEQUENCE EEYLQAFTY 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.639 176.600 0.064 0.000 1.382 1 E CA 0.000 56.425 56.400 0.041 0.000 0.976 1 E CB 0.000 29.724 29.700 0.039 0.000 0.812 2 E N 1.058 121.301 120.200 0.071 0.000 2.322 2 E HA 0.362 4.712 4.350 0.000 0.000 0.257 2 E C -0.870 175.835 176.600 0.175 0.000 1.155 2 E CA -0.427 56.035 56.400 0.103 0.000 0.936 2 E CB 1.147 30.878 29.700 0.052 0.000 1.130 2 E HN 0.437 nan 8.360 nan 0.000 0.465 3 Y N -1.131 119.179 120.300 0.016 0.000 2.605 3 Y HA 0.491 5.041 4.550 -0.001 0.000 0.343 3 Y C -1.345 174.566 175.900 0.019 0.000 1.036 3 Y CA -1.482 56.629 58.100 0.018 0.000 1.065 3 Y CB 0.836 39.311 38.460 0.024 0.000 1.288 3 Y HN 0.323 nan 8.280 nan 0.000 0.481 4 L N 4.018 125.029 121.223 -0.353 0.000 2.342 4 L HA 0.293 4.634 4.340 0.000 0.000 0.285 4 L C -0.312 176.138 176.870 -0.701 0.000 1.095 4 L CA 0.052 54.644 54.840 -0.413 0.000 0.843 4 L CB 0.458 42.411 42.059 -0.177 0.000 1.201 4 L HN 0.715 nan 8.230 nan 0.000 0.445 5 Q N 4.318 123.718 119.800 -0.667 0.000 2.490 5 Q HA 0.288 4.629 4.340 0.000 0.000 0.226 5 Q C 0.544 176.445 176.000 -0.165 0.000 1.132 5 Q CA 0.243 55.815 55.803 -0.384 0.000 0.928 5 Q CB 1.409 30.005 28.738 -0.237 0.000 1.299 5 Q HN 0.839 nan 8.270 nan 0.000 0.528 6 A N 4.280 126.993 122.820 -0.177 0.000 2.167 6 A HA 0.082 4.402 4.320 0.000 0.000 0.214 6 A C 0.207 177.596 177.584 -0.326 0.000 1.151 6 A CA 0.180 52.042 52.037 -0.292 0.000 0.735 6 A CB 0.063 18.813 19.000 -0.416 0.000 0.802 6 A HN 0.548 nan 8.150 nan 0.000 0.467 7 F N 1.381 121.320 119.950 -0.017 0.000 2.410 7 F HA 0.359 4.886 4.527 0.001 0.000 0.348 7 F C 1.287 177.109 175.800 0.036 0.000 1.106 7 F CA 0.082 58.092 58.000 0.017 0.000 1.163 7 F CB 1.100 40.122 39.000 0.036 0.000 1.129 7 F HN 0.086 nan 8.300 nan 0.000 0.516 8 T N 0.066 114.738 114.554 0.196 0.000 2.862 8 T HA 0.397 4.747 4.350 0.000 0.000 0.276 8 T C 0.090 174.957 174.700 0.278 0.000 0.974 8 T CA -0.712 61.473 62.100 0.143 0.000 0.966 8 T CB 0.753 69.648 68.868 0.044 0.000 1.072 8 T HN 0.427 nan 8.240 nan 0.000 0.538 9 Y N 0.000 120.329 120.300 0.049 0.000 2.660 9 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 9 Y CA 0.000 58.123 58.100 0.039 0.000 1.940 9 Y CB 0.000 38.475 38.460 0.025 0.000 1.050 9 Y HN 0.000 nan 8.280 nan 0.000 0.758