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 3dpq_1_H DATA FIRST_RESID 0 DATA SEQUENCE KLYXLPRPT 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.518 176.600 -0.137 0.000 0.988 0 K CA 0.000 56.204 56.287 -0.139 0.000 0.838 0 K CB 0.000 32.390 32.500 -0.183 0.000 1.064 1 L N 1.538 122.620 121.223 -0.235 0.000 2.611 1 L HA 0.533 4.873 4.340 0.000 0.000 0.260 1 L C -2.137 174.588 176.870 -0.242 0.000 0.924 1 L CA -0.276 54.469 54.840 -0.158 0.000 0.901 1 L CB 1.509 43.521 42.059 -0.078 0.000 1.369 1 L HN 0.678 nan 8.230 nan 0.000 0.415 5 P HA 0.638 nan 4.420 nan 0.000 0.310 5 P C -1.629 175.676 177.300 0.007 0.000 1.278 5 P CA -0.970 62.136 63.100 0.010 0.000 0.892 5 P CB 1.196 32.899 31.700 0.006 0.000 1.352 6 R N 0.328 120.831 120.500 0.006 0.000 2.582 6 R HA 0.429 4.769 4.340 0.000 0.000 0.271 6 R C -1.638 174.663 176.300 0.003 0.000 1.078 6 R CA -1.150 54.953 56.100 0.005 0.000 1.127 6 R CB -0.512 29.791 30.300 0.005 0.000 1.038 6 R HN 0.469 nan 8.270 nan 0.000 0.500 7 P HA 0.002 nan 4.420 nan 0.000 0.274 7 P C 0.057 177.358 177.300 0.001 0.000 1.237 7 P CA -0.351 62.750 63.100 0.001 0.000 0.793 7 P CB 0.572 32.272 31.700 0.001 0.000 0.977 8 T N 0.000 114.554 114.554 -0.000 0.000 3.816 8 T HA 0.000 4.350 4.350 0.000 0.000 0.228 8 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 8 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 8 T HN 0.000 nan 8.240 nan 0.000 0.658