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 1awf_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 0.000 176.153 176.300 -0.245 0.000 2.045 55 D CA 0.000 53.858 54.000 -0.236 0.000 0.868 55 D CB 0.000 40.699 40.800 -0.168 0.000 0.688 56 F N 2.206 122.156 119.950 -0.000 0.000 2.543 56 F HA 0.180 4.707 4.527 -0.000 0.000 0.375 56 F C 1.361 177.161 175.800 -0.000 0.000 1.075 56 F CA 0.372 58.372 58.000 -0.000 0.000 1.225 56 F CB 0.275 39.275 39.000 -0.000 0.000 1.099 56 F HN 0.038 nan 8.300 nan 0.000 0.561 57 E N 2.425 122.698 120.200 0.122 0.000 2.404 57 E HA 0.011 4.361 4.350 0.000 0.000 0.261 57 E C -0.550 176.118 176.600 0.114 0.000 1.074 57 E CA -0.787 55.667 56.400 0.091 0.000 0.917 57 E CB 0.603 30.333 29.700 0.051 0.000 0.965 57 E HN 0.472 nan 8.360 nan 0.000 0.433 58 E N 2.646 122.889 120.200 0.072 0.000 2.376 58 E HA 0.135 4.485 4.350 0.000 0.000 0.266 58 E C -0.091 176.537 176.600 0.047 0.000 1.009 58 E CA 0.142 56.576 56.400 0.057 0.000 0.902 58 E CB 0.363 30.085 29.700 0.037 0.000 0.972 58 E HN 0.402 nan 8.360 nan 0.000 0.439 59 I N -0.609 119.983 120.570 0.036 0.000 2.664 59 I HA 0.552 4.722 4.170 0.000 0.000 0.308 59 I C -1.960 174.166 176.117 0.015 0.000 0.984 59 I CA -2.617 58.698 61.300 0.025 0.000 1.213 59 I CB 0.846 38.856 38.000 0.016 0.000 1.379 59 I HN 0.230 nan 8.210 nan 0.000 0.501 60 P HA 0.010 nan 4.420 nan 0.000 0.264 60 P C 0.430 177.732 177.300 0.004 0.000 1.183 60 P CA 0.063 63.168 63.100 0.008 0.000 0.763 60 P CB 0.588 32.292 31.700 0.008 0.000 0.807 61 E N 1.952 122.155 120.200 0.004 0.000 2.160 61 E HA -0.190 4.160 4.350 0.000 0.000 0.195 61 E C 0.899 177.499 176.600 -0.001 0.000 0.991 61 E CA 0.664 57.065 56.400 0.001 0.000 0.810 61 E CB 0.179 29.881 29.700 0.002 0.000 0.742 61 E HN 0.595 nan 8.360 nan 0.000 0.466 64 L N 0.000 121.217 121.223 -0.010 0.000 2.949 64 L HA 0.000 4.340 4.340 0.000 0.000 0.249 64 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 64 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502