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 3gjo_1_H DATA FIRST_RESID 5477 DATA SEQUENCE SKIPT 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 5477 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 5477 S C 0.000 174.600 174.600 -0.000 0.000 1.055 5477 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 5477 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 5478 K N 4.617 125.017 120.400 -0.000 0.000 2.676 5478 K HA 0.470 4.790 4.320 -0.000 0.000 0.205 5478 K C -0.491 176.109 176.600 -0.000 0.000 1.084 5478 K CA -0.345 55.941 56.287 -0.000 0.000 1.057 5478 K CB -0.378 32.122 32.500 -0.000 0.000 0.791 5478 K HN 0.709 8.959 8.250 -0.000 0.000 0.484 5479 I N 3.166 123.736 120.570 -0.000 0.000 2.662 5479 I HA 0.085 4.255 4.170 -0.000 0.000 0.285 5479 I C -1.640 174.477 176.117 -0.000 0.000 1.161 5479 I CA -1.705 59.595 61.300 -0.000 0.000 1.415 5479 I CB 0.057 38.057 38.000 -0.000 0.000 1.385 5479 I HN 0.094 8.304 8.210 -0.000 0.000 0.552 5480 P HA -0.103 4.317 4.420 -0.000 0.000 0.252 5480 P C -0.420 176.880 177.300 -0.000 0.000 1.136 5480 P CA 0.829 63.929 63.100 -0.000 0.000 0.778 5480 P CB 0.099 31.799 31.700 -0.000 0.000 0.722 5481 T N 0.000 114.554 114.554 -0.000 0.000 0.000 5481 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 5481 T CA 0.000 62.100 62.100 -0.000 0.000 0.000 5481 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 5481 T HN 0.000 8.240 8.240 -0.000 0.000 0.000