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 1yti_1_I DATA FIRST_RESID 101 DATA SEQUENCE FLEK 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 101 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 101 F C 0.000 175.800 175.800 -0.000 0.000 0.967 101 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 101 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 102 L N 5.575 126.330 121.223 -0.781 0.000 2.464 102 L HA 0.703 5.046 4.340 0.004 0.000 0.266 102 L C -1.244 175.176 176.870 -0.750 0.000 0.965 102 L CA -0.267 54.196 54.840 -0.629 0.000 0.833 102 L CB 2.282 44.172 42.059 -0.282 0.000 1.296 102 L HN 0.720 nan 8.230 nan 0.000 0.405 103 E N 1.808 121.654 120.200 -0.591 0.000 2.445 103 E HA 0.635 4.988 4.350 0.004 0.000 0.279 103 E C -1.560 174.941 176.600 -0.166 0.000 1.018 103 E CA -1.123 55.081 56.400 -0.325 0.000 0.816 103 E CB 2.170 31.717 29.700 -0.255 0.000 1.356 103 E HN 0.291 nan 8.360 nan 0.000 0.462 104 K N 0.000 120.348 120.400 -0.086 0.000 2.780 104 K HA 0.000 4.322 4.320 0.004 0.000 0.191 104 K CA 0.000 56.258 56.287 -0.049 0.000 0.838 104 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 104 K HN 0.000 nan 8.250 nan 0.000 0.543