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 1nt1_1_H DATA FIRST_RESID 355 DATA SEQUENCE DFEEIPEAXL A 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 355 D HA 0.000 nan 4.640 nan 0.000 0.175 355 D C 0.000 176.212 176.300 -0.147 0.000 2.045 355 D CA 0.000 53.966 54.000 -0.057 0.000 0.868 355 D CB 0.000 40.724 40.800 -0.127 0.000 0.688 356 F N 2.127 122.077 119.950 -0.000 0.000 2.427 356 F HA 0.279 4.806 4.527 -0.000 0.000 0.352 356 F C 1.393 177.193 175.800 -0.000 0.000 1.100 356 F CA -0.404 57.596 58.000 -0.000 0.000 1.191 356 F CB 1.036 40.036 39.000 -0.000 0.000 1.128 356 F HN -0.124 nan 8.300 nan 0.000 0.533 357 E N 2.459 122.730 120.200 0.119 0.000 2.373 357 E HA 0.054 4.405 4.350 0.000 0.000 0.267 357 E C -0.676 175.983 176.600 0.097 0.000 1.032 357 E CA -0.839 55.606 56.400 0.075 0.000 0.889 357 E CB 0.612 30.335 29.700 0.038 0.000 0.984 357 E HN 0.477 nan 8.360 nan 0.000 0.425 358 E N 3.534 123.772 120.200 0.065 0.000 2.480 358 E HA 0.059 4.410 4.350 0.000 0.000 0.258 358 E C 0.003 176.630 176.600 0.045 0.000 0.984 358 E CA 0.315 56.746 56.400 0.052 0.000 0.930 358 E CB -0.014 29.706 29.700 0.034 0.000 0.936 358 E HN 0.400 nan 8.360 nan 0.000 0.466 359 I N -0.402 120.193 120.570 0.041 0.000 2.677 359 I HA 0.524 4.695 4.170 0.000 0.000 0.305 359 I C -1.940 174.189 176.117 0.020 0.000 0.988 359 I CA -2.755 58.564 61.300 0.032 0.000 1.260 359 I CB 0.681 38.698 38.000 0.028 0.000 1.410 359 I HN 0.196 nan 8.210 nan 0.000 0.523 360 P HA 0.045 nan 4.420 nan 0.000 0.267 360 P C 0.222 177.527 177.300 0.007 0.000 1.209 360 P CA 0.107 63.213 63.100 0.011 0.000 0.763 360 P CB 0.684 32.390 31.700 0.010 0.000 0.816 361 E N 3.869 124.073 120.200 0.006 0.000 2.273 361 E HA -0.147 4.204 4.350 0.000 0.000 0.198 361 E C 0.760 177.361 176.600 0.002 0.000 1.002 361 E CA 0.962 57.364 56.400 0.003 0.000 0.828 361 E CB -0.467 29.235 29.700 0.003 0.000 0.747 361 E HN 0.560 nan 8.360 nan 0.000 0.491 365 A N 0.000 122.817 122.820 -0.004 0.000 0.000 365 A HA 0.000 4.320 4.320 0.000 0.000 0.000 365 A CA 0.000 52.035 52.037 -0.004 0.000 0.000 365 A CB 0.000 18.999 19.000 -0.002 0.000 0.000 365 A HN 0.000 nan 8.150 nan 0.000 0.000