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 1hgt_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEEXL 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 0.000 176.261 176.300 -0.065 0.000 2.045 55 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 55 D CB 0.000 40.769 40.800 -0.052 0.000 0.688 56 F N 2.791 122.741 119.950 -0.000 0.000 2.563 56 F HA 0.261 4.788 4.527 -0.000 0.000 0.363 56 F C 1.356 177.156 175.800 -0.000 0.000 1.123 56 F CA 0.564 58.564 58.000 -0.000 0.000 1.307 56 F CB 0.634 39.634 39.000 -0.000 0.000 1.115 56 F HN 0.029 nan 8.300 nan 0.000 0.592 57 E N 1.692 121.995 120.200 0.171 0.000 2.405 57 E HA 0.099 4.451 4.350 0.003 0.000 0.253 57 E C -0.394 176.285 176.600 0.130 0.000 1.257 57 E CA -0.676 55.787 56.400 0.105 0.000 0.960 57 E CB 0.543 30.285 29.700 0.069 0.000 1.077 57 E HN 0.478 nan 8.360 nan 0.000 0.512 58 E N 1.462 121.710 120.200 0.079 0.000 2.212 58 E HA 0.343 4.695 4.350 0.003 0.000 0.270 58 E C -0.134 176.494 176.600 0.047 0.000 0.956 58 E CA -0.663 55.772 56.400 0.058 0.000 0.825 58 E CB 1.339 31.061 29.700 0.038 0.000 1.167 58 E HN 0.500 nan 8.360 nan 0.000 0.400 59 I N -2.088 118.502 120.570 0.032 0.000 2.648 59 I HA 0.523 4.695 4.170 0.003 0.000 0.304 59 I C -2.399 173.726 176.117 0.013 0.000 1.009 59 I CA -2.794 58.520 61.300 0.024 0.000 1.114 59 I CB 1.696 39.706 38.000 0.016 0.000 1.293 59 I HN 0.149 nan 8.210 nan 0.000 0.449 60 P HA 0.011 nan 4.420 nan 0.000 0.262 60 P C -0.058 177.243 177.300 0.003 0.000 1.182 60 P CA 0.196 63.300 63.100 0.007 0.000 0.761 60 P CB 0.473 32.177 31.700 0.007 0.000 0.795 61 E N 2.214 122.415 120.200 0.002 0.000 2.416 61 E HA -0.041 4.311 4.350 0.003 0.000 0.189 61 E C 0.396 176.995 176.600 -0.002 0.000 1.091 61 E CA -0.023 56.376 56.400 -0.002 0.000 0.889 61 E CB 0.316 30.014 29.700 -0.002 0.000 1.015 61 E HN 0.596 nan 8.360 nan 0.000 0.479 64 L N 0.000 121.217 121.223 -0.009 0.000 2.949 64 L HA 0.000 4.342 4.340 0.003 0.000 0.249 64 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 64 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502