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 2c93_1_I DATA FIRST_RESID 55 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.212 176.300 -0.147 0.000 2.045 55 D CA 0.000 53.964 54.000 -0.061 0.000 0.868 55 D CB 0.000 40.767 40.800 -0.055 0.000 0.688 56 F N 2.687 122.637 119.950 -0.000 0.000 2.396 56 F HA 0.341 4.868 4.527 -0.000 0.000 0.343 56 F C 0.941 176.741 175.800 -0.000 0.000 1.104 56 F CA -0.431 57.569 58.000 -0.000 0.000 1.161 56 F CB 1.083 40.083 39.000 -0.000 0.000 1.146 56 F HN -0.183 nan 8.300 nan 0.000 0.522 57 E N 2.423 122.711 120.200 0.146 0.000 2.384 57 E HA 0.029 4.379 4.350 0.000 0.000 0.266 57 E C -0.593 176.073 176.600 0.110 0.000 1.012 57 E CA -0.729 55.728 56.400 0.095 0.000 0.901 57 E CB 0.536 30.270 29.700 0.056 0.000 0.967 57 E HN 0.487 nan 8.360 nan 0.000 0.435 58 E N 3.329 123.572 120.200 0.072 0.000 2.765 58 E HA -0.035 4.315 4.350 0.000 0.000 0.256 58 E C 0.006 176.632 176.600 0.043 0.000 0.935 58 E CA 0.533 56.963 56.400 0.051 0.000 0.954 58 E CB -0.165 29.555 29.700 0.034 0.000 0.908 58 E HN 0.406 nan 8.360 nan 0.000 0.500 59 I N -0.154 120.435 120.570 0.033 0.000 2.577 59 I HA 0.513 4.683 4.170 0.000 0.000 0.300 59 I C -1.952 174.173 176.117 0.014 0.000 0.990 59 I CA -2.773 58.540 61.300 0.023 0.000 1.283 59 I CB 0.692 38.700 38.000 0.013 0.000 1.411 59 I HN 0.213 nan 8.210 nan 0.000 0.515 60 P HA -0.002 nan 4.420 nan 0.000 0.265 60 P C 0.371 177.673 177.300 0.004 0.000 1.187 60 P CA -0.082 63.023 63.100 0.007 0.000 0.766 60 P CB 0.511 32.215 31.700 0.007 0.000 0.820 61 E N 2.600 122.802 120.200 0.003 0.000 2.153 61 E HA -0.171 4.179 4.350 0.000 0.000 0.194 61 E C 0.407 177.006 176.600 -0.001 0.000 0.988 61 E CA 0.510 56.910 56.400 0.001 0.000 0.811 61 E CB -0.218 29.483 29.700 0.001 0.000 0.746 61 E HN 0.686 nan 8.360 nan 0.000 0.466 65 Q N 0.000 119.795 119.800 -0.008 0.000 0.000 65 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 65 Q CA 0.000 nan 55.803 nan 0.000 0.000 65 Q CB 0.000 nan 28.738 nan 0.000 0.000 65 Q HN 0.000 nan 8.270 nan 0.000 0.000