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 1r1p_1_H DATA FIRST_RESID 556 DATA SEQUENCE DDXVNV 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 556 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 556 D C 0.000 176.300 176.300 -0.000 0.000 2.045 556 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 556 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 560 N N 0.839 119.539 118.700 -0.000 0.000 2.251 560 N HA 0.217 4.957 4.740 -0.000 0.000 0.217 560 N C -0.184 175.326 175.510 -0.000 0.000 1.124 560 N CA 0.259 53.309 53.050 -0.000 0.000 0.843 560 N CB 1.157 39.644 38.487 -0.000 0.000 1.024 560 N HN 0.398 8.778 8.380 -0.000 0.000 0.501 561 V N 0.000 119.914 119.914 -0.000 0.000 2.409 561 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 561 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 561 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 561 V HN 0.000 8.190 8.190 -0.000 0.000 0.556