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 1t4u_1_I DATA FIRST_RESID 290 DATA SEQUENCE DFEEIPEEXL Q 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 290 D HA 0.000 nan 4.640 nan 0.000 0.175 290 D C 0.000 176.206 176.300 -0.156 0.000 2.045 290 D CA 0.000 53.964 54.000 -0.060 0.000 0.868 290 D CB 0.000 40.767 40.800 -0.055 0.000 0.688 291 F N 2.356 122.306 119.950 -0.000 0.000 2.495 291 F HA 0.023 4.550 4.527 -0.000 0.000 0.365 291 F C -0.061 175.739 175.800 -0.000 0.000 1.090 291 F CA -0.181 57.819 58.000 -0.000 0.000 1.235 291 F CB 0.876 39.876 39.000 -0.000 0.000 1.119 291 F HN -0.359 8.131 8.300 0.316 0.000 0.562 292 E N 3.970 124.207 120.200 0.061 0.000 2.360 292 E HA -0.060 nan 4.350 nan 0.000 0.269 292 E C -0.393 176.265 176.600 0.096 0.000 1.022 292 E CA -0.100 56.333 56.400 0.055 0.000 0.887 292 E CB 0.807 30.519 29.700 0.019 0.000 0.990 292 E HN 0.140 8.485 8.360 -0.025 0.000 0.426 293 E N 4.804 125.045 120.200 0.067 0.000 2.415 293 E HA -0.079 nan 4.350 nan 0.000 0.263 293 E C -0.361 176.269 176.600 0.049 0.000 0.995 293 E CA -0.009 56.426 56.400 0.059 0.000 0.915 293 E CB 0.315 30.039 29.700 0.039 0.000 0.951 293 E HN 0.420 8.811 8.360 0.051 0.000 0.449 294 I N -1.905 118.693 120.570 0.047 0.000 2.797 294 I HA 0.406 nan 4.170 nan 0.000 0.310 294 I C -1.956 174.175 176.117 0.024 0.000 0.990 294 I CA -3.210 58.112 61.300 0.037 0.000 1.228 294 I CB 0.085 38.106 38.000 0.036 0.000 1.406 294 I HN 0.045 8.283 8.210 0.047 0.000 0.534 295 P HA 0.041 nan 4.420 nan 0.000 0.264 295 P C -0.265 177.041 177.300 0.010 0.000 1.193 295 P CA -0.430 62.678 63.100 0.013 0.000 0.763 295 P CB 0.625 32.332 31.700 0.012 0.000 0.810 296 E N 2.228 122.433 120.200 0.009 0.000 2.418 296 E HA -0.185 nan 4.350 nan 0.000 0.197 296 E C 0.478 177.080 176.600 0.004 0.000 1.026 296 E CA 1.015 57.418 56.400 0.006 0.000 0.862 296 E CB 0.090 29.793 29.700 0.005 0.000 0.799 296 E HN 0.451 8.816 8.360 0.009 0.000 0.518 300 Q N 0.000 119.798 119.800 -0.003 0.000 0.000 300 Q HA 0.000 nan 4.340 nan 0.000 0.000 300 Q CA 0.000 55.801 55.803 -0.003 0.000 0.000 300 Q CB 0.000 28.737 28.738 -0.001 0.000 0.000 300 Q HN 0.000 8.269 8.270 -0.002 0.000 0.000