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 1p13_1_D DATA FIRST_RESID 1 DATA SEQUENCE CDXANFK 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.994 174.990 0.007 0.000 1.270 1 C CA 0.000 59.022 59.018 0.006 0.000 1.963 1 C CB 0.000 27.744 27.740 0.006 0.000 2.134 5 N N -0.917 117.848 118.700 0.107 0.000 2.610 5 N HA 0.854 5.594 4.740 0.000 0.000 0.264 5 N C -1.567 174.060 175.510 0.194 0.000 1.348 5 N CA 0.001 53.097 53.050 0.077 0.000 0.819 5 N CB 2.340 40.822 38.487 -0.009 0.000 1.521 5 N HN 0.918 nan 8.380 nan 0.000 0.497 6 F N -1.365 118.585 119.950 -0.000 0.000 2.668 6 F HA 0.601 5.128 4.527 -0.000 0.000 0.309 6 F C -0.195 175.605 175.800 -0.000 0.000 1.117 6 F CA -1.006 56.994 58.000 -0.000 0.000 0.951 6 F CB 1.096 40.096 39.000 -0.000 0.000 1.323 6 F HN 0.052 nan 8.300 nan 0.000 0.451 7 K N 0.000 120.488 120.400 0.146 0.000 2.780 7 K HA 0.000 4.320 4.320 0.000 0.000 0.191 7 K CA 0.000 56.313 56.287 0.044 0.000 0.838 7 K CB 0.000 32.538 32.500 0.063 0.000 1.064 7 K HN 0.000 nan 8.250 nan 0.000 0.543