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 5r1r_1_P DATA FIRST_RESID 1 DATA SEQUENCE YLVG 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 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 1 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 1 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 1 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 2 L N 3.720 125.052 121.223 0.182 0.000 2.784 2 L HA 0.369 4.709 4.340 -0.000 0.000 0.241 2 L C 0.637 177.570 176.870 0.105 0.000 1.352 2 L CA -0.323 54.563 54.840 0.077 0.000 0.911 2 L CB 0.304 42.399 42.059 0.059 0.000 1.227 2 L HN 0.993 nan 8.230 nan 0.000 0.501 3 V N 1.562 121.558 119.914 0.137 0.000 0.579 3 V HA -0.425 3.695 4.120 -0.000 0.000 0.092 3 V C 1.158 177.318 176.094 0.110 0.000 1.890 3 V CA 2.175 64.549 62.300 0.123 0.000 3.424 3 V CB -1.796 30.054 31.823 0.046 0.000 0.714 3 V HN 0.983 nan 8.190 nan 0.000 0.740 4 G N 0.000 108.843 108.800 0.071 0.000 5.446 4 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G CA 0.000 45.129 45.100 0.048 0.000 0.502 4 G HN 0.000 nan 8.290 nan 0.000 0.925