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 3l41_1_B DATA FIRST_RESID 127 DATA SEQUENCE KPXQEL 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 127 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 127 K C 0.000 176.600 176.600 -0.000 0.000 0.988 127 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 127 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 131 E N 3.608 123.808 120.200 -0.000 0.000 2.338 131 E HA 0.216 4.566 4.350 -0.000 0.000 0.272 131 E C -0.065 176.535 176.600 -0.000 0.000 1.029 131 E CA -0.444 55.956 56.400 -0.000 0.000 0.872 131 E CB 0.800 30.500 29.700 -0.000 0.000 1.015 131 E HN 0.442 8.802 8.360 -0.000 0.000 0.417 132 L N 0.000 121.223 121.223 -0.000 0.000 2.949 132 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 132 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 132 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 132 L HN 0.000 8.230 8.230 -0.000 0.000 0.502