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 3lob_1_D DATA FIRST_RESID 370 DATA SEQUENCE VKSI 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 370 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 370 V C 0.000 176.094 176.094 -0.000 0.000 1.182 370 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 370 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 371 K N 0.589 120.989 120.400 -0.000 0.000 3.125 371 K HA -0.194 4.126 4.320 -0.000 0.000 0.268 371 K C 1.235 177.835 176.600 -0.000 0.000 1.078 371 K CA 0.852 57.139 56.287 -0.000 0.000 0.775 371 K CB -1.227 31.273 32.500 -0.000 0.000 1.253 371 K HN 0.731 8.981 8.250 -0.000 0.000 0.486 372 S N 0.209 115.909 115.700 -0.000 0.000 2.325 372 S HA 0.059 4.529 4.470 -0.000 0.000 0.213 372 S C 1.174 175.774 174.600 -0.000 0.000 1.031 372 S CA 0.553 58.753 58.200 -0.000 0.000 0.984 372 S CB 0.216 63.416 63.200 -0.000 0.000 0.939 372 S HN 0.371 8.681 8.310 -0.000 0.000 0.438 373 I N 0.000 120.570 120.570 -0.000 0.000 2.984 373 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 373 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 373 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 373 I HN 0.000 8.210 8.210 -0.000 0.000 0.494