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 3e6y_1_D DATA FIRST_RESID 1 DATA SEQUENCE QSYXV 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.863 176.000 -0.229 0.000 1.003 1 Q CA 0.000 55.713 55.803 -0.150 0.000 1.022 1 Q CB 0.000 28.680 28.738 -0.096 0.000 1.108 2 S N -0.145 115.438 115.700 -0.194 0.000 2.578 2 S HA 0.673 5.143 4.470 0.000 0.000 0.301 2 S C -1.020 173.455 174.600 -0.208 0.000 1.091 2 S CA -0.561 57.517 58.200 -0.203 0.000 1.032 2 S CB 0.488 63.656 63.200 -0.053 0.000 1.064 2 S HN 0.302 nan 8.310 nan 0.000 0.508 5 V N 0.000 119.944 119.914 0.050 0.000 0.000 5 V HA 0.000 4.120 4.120 0.000 0.000 0.000 5 V CA 0.000 62.324 62.300 0.040 0.000 0.000 5 V CB 0.000 31.844 31.823 0.035 0.000 0.000 5 V HN 0.000 nan 8.190 nan 0.000 0.000