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 3o3b_1_F DATA FIRST_RESID 1 DATA SEQUENCE ELAXXLTV 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 1 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1 E C 0.000 176.600 176.600 -0.000 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 2 L N 2.035 123.258 121.223 -0.000 0.000 2.483 2 L HA 0.283 4.623 4.340 -0.000 0.000 0.275 2 L C 1.013 177.883 176.870 -0.000 0.000 1.220 2 L CA 0.127 54.967 54.840 -0.000 0.000 0.833 2 L CB 0.287 42.346 42.059 -0.000 0.000 1.102 2 L HN 0.680 8.910 8.230 -0.000 0.000 0.490 7 T N 0.419 114.973 114.554 -0.000 0.000 2.903 7 T HA 0.647 4.997 4.350 -0.000 0.000 0.299 7 T C 0.065 174.765 174.700 -0.000 0.000 1.093 7 T CA -0.516 61.584 62.100 -0.000 0.000 1.002 7 T CB 2.123 70.991 68.868 -0.000 0.000 1.127 7 T HN 0.524 8.764 8.240 -0.000 0.000 0.488 8 V N 0.000 119.914 119.914 -0.000 0.000 2.409 8 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 8 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 8 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 8 V HN 0.000 8.190 8.190 -0.000 0.000 0.556