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 1o6p_1_E DATA FIRST_RESID 35 DATA SEQUENCE LFGS 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 35 L HA 0.000 nan 4.340 nan 0.000 0.249 35 L C 0.000 176.868 176.870 -0.004 0.000 1.165 35 L CA 0.000 54.894 54.840 0.091 0.000 0.813 35 L CB 0.000 42.200 42.059 0.235 0.000 0.961 36 F N 1.202 121.152 119.950 -0.000 0.000 2.427 36 F HA 0.716 5.243 4.527 -0.000 0.000 0.346 36 F C 0.822 176.622 175.800 -0.000 0.000 1.120 36 F CA -0.319 57.681 58.000 -0.000 0.000 1.033 36 F CB 1.772 40.772 39.000 -0.000 0.000 1.126 36 F HN 0.111 nan 8.300 nan 0.000 0.462 37 G N 1.613 110.474 108.800 0.102 0.000 3.813 37 G HA2 0.513 4.473 3.960 0.000 0.000 0.234 37 G HA3 0.513 4.473 3.960 0.000 0.000 0.234 37 G C -0.666 174.248 174.900 0.024 0.000 3.831 37 G CA 0.048 45.189 45.100 0.068 0.000 0.585 37 G HN 1.114 nan 8.290 nan 0.000 0.267 38 S N 0.000 115.708 115.700 0.014 0.000 2.498 38 S HA 0.000 4.470 4.470 0.000 0.000 0.327 38 S CA 0.000 nan 58.200 nan 0.000 1.107 38 S CB 0.000 nan 63.200 nan 0.000 0.593 38 S HN 0.000 nan 8.310 nan 0.000 0.517