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 2qqs_1_C DATA FIRST_RESID 17 DATA SEQUENCE RHRXV 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.388 176.300 0.147 0.000 0.893 17 R CA 0.000 56.142 56.100 0.070 0.000 0.921 17 R CB 0.000 30.329 30.300 0.048 0.000 0.687 18 H N 1.276 120.346 119.070 -0.000 0.000 3.643 18 H HA -0.164 4.392 4.556 -0.000 0.000 0.298 18 H C -0.314 175.014 175.328 -0.000 0.000 0.802 18 H CA 1.649 57.697 56.048 -0.000 0.000 0.890 18 H CB -0.046 29.716 29.762 -0.000 0.000 1.436 18 H HN 0.628 nan 8.280 nan 0.000 0.324 21 V N 0.000 119.875 119.914 -0.065 0.000 0.000 21 V HA 0.000 4.120 4.120 0.000 0.000 0.000 21 V CA 0.000 62.276 62.300 -0.040 0.000 0.000 21 V CB 0.000 31.802 31.823 -0.034 0.000 0.000 21 V HN 0.000 nan 8.190 nan 0.000 0.000