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 2kv6_1_C DATA FIRST_RESID 26 DATA SEQUENCE KWKK 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 26 K HA 0.000 4.218 4.320 -0.170 0.000 0.191 26 K C 0.000 176.259 176.600 -0.568 0.000 0.988 26 K CA 0.000 56.075 56.287 -0.354 0.000 0.838 26 K CB 0.000 32.391 32.500 -0.182 0.000 1.064 27 W N 4.507 125.807 121.300 -0.000 0.000 2.319 27 W HA 0.258 4.918 4.660 -0.000 0.000 0.288 27 W C -0.953 175.566 176.519 -0.000 0.000 0.959 27 W CA -0.226 57.119 57.345 -0.000 0.000 1.784 27 W CB 0.255 29.715 29.460 -0.000 0.000 1.848 27 W HN 0.237 8.483 8.180 0.111 0.000 0.408 28 K N 0.066 120.549 120.400 0.139 0.000 2.522 28 K HA 0.339 4.727 4.320 0.113 0.000 0.275 28 K C -0.421 176.217 176.600 0.064 0.000 1.006 28 K CA -0.882 55.460 56.287 0.092 0.000 0.890 28 K CB 1.353 33.882 32.500 0.049 0.000 1.475 28 K HN -0.122 8.162 8.250 0.057 0.000 0.441 29 K N 0.000 120.431 120.400 0.052 0.000 2.780 29 K HA 0.000 4.344 4.320 0.041 0.000 0.191 29 K CA 0.000 56.308 56.287 0.035 0.000 0.838 29 K CB 0.000 32.519 32.500 0.031 0.000 1.064 29 K HN 0.000 8.281 8.250 0.052 0.000 0.543