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 3glu_1_B DATA FIRST_RESID 642 DATA SEQUENCE KVM 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 642 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 642 K C 0.000 176.600 176.600 -0.000 0.000 0.988 642 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 642 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 643 V N 2.197 122.111 119.914 -0.000 0.000 2.569 643 V HA 0.545 4.665 4.120 -0.000 0.000 0.301 643 V C 0.009 176.103 176.094 -0.000 0.000 1.044 643 V CA -1.079 61.221 62.300 -0.000 0.000 0.874 643 V CB 1.256 33.079 31.823 -0.000 0.000 1.002 643 V HN 0.907 9.097 8.190 -0.000 0.000 0.424 644 M N 0.000 119.600 119.600 -0.000 0.000 2.572 644 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 644 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 644 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 644 M HN 0.000 8.290 8.290 -0.000 0.000 0.411