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 2gs6_1_B DATA FIRST_RESID 4 DATA SEQUENCE EIYGE 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.328 176.600 -0.453 0.000 1.382 4 E CA 0.000 56.359 56.400 -0.067 0.000 0.976 4 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 5 I N -0.392 120.011 120.570 -0.278 0.000 8.654 5 I HA -0.208 3.962 4.170 0.000 0.000 0.126 5 I C -0.401 175.331 176.117 -0.643 0.000 1.837 5 I CA 0.671 61.781 61.300 -0.316 0.000 2.076 5 I CB -1.976 35.870 38.000 -0.256 0.000 3.830 5 I HN 0.617 nan 8.210 nan 0.000 0.181 6 Y N 2.735 123.035 120.300 -0.000 0.000 2.670 6 Y HA 0.686 5.236 4.550 -0.000 0.000 0.334 6 Y C 0.813 176.713 175.900 -0.000 0.000 1.185 6 Y CA -0.259 57.841 58.100 -0.000 0.000 1.053 6 Y CB 2.014 40.474 38.460 -0.000 0.000 1.298 6 Y HN 1.153 nan 8.280 nan 0.000 0.459 7 G N 1.735 110.649 108.800 0.189 0.000 2.764 7 G HA2 0.169 4.129 3.960 0.000 0.000 0.686 7 G HA3 0.169 4.129 3.960 0.000 0.000 0.686 7 G C -0.953 173.980 174.900 0.056 0.000 1.258 7 G CA -0.117 45.042 45.100 0.099 0.000 0.846 7 G HN 0.925 nan 8.290 nan 0.000 0.596 8 E N 0.000 120.224 120.200 0.041 0.000 0.000 8 E HA 0.000 4.350 4.350 0.000 0.000 0.000 8 E CA 0.000 56.415 56.400 0.025 0.000 0.000 8 E CB 0.000 29.713 29.700 0.021 0.000 0.000 8 E HN 0.000 nan 8.360 nan 0.000 0.000