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 1o9d_1_P 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 0.000 175.883 176.000 -0.196 0.000 1.003 1 Q CA 0.000 55.730 55.803 -0.122 0.000 1.022 1 Q CB 0.000 28.663 28.738 -0.126 0.000 1.108 2 S N 0.933 116.514 115.700 -0.199 0.000 2.677 2 S HA 0.749 5.219 4.470 0.000 0.000 0.304 2 S C -0.838 173.579 174.600 -0.306 0.000 1.108 2 S CA -0.678 57.376 58.200 -0.243 0.000 0.944 2 S CB 0.676 63.829 63.200 -0.079 0.000 1.127 2 S HN 0.422 nan 8.310 nan 0.000 0.511 5 V N 0.000 119.945 119.914 0.052 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 31.842 31.823 0.032 0.000 0.000 5 V HN 0.000 nan 8.190 nan 0.000 0.000