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 3n3x_1_B DATA FIRST_RESID 1 DATA SEQUENCE SDDDMG 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 D N 1.465 121.865 120.400 -0.000 0.000 2.228 2 D HA 0.398 5.038 4.640 -0.000 0.000 0.259 2 D C 0.131 176.431 176.300 -0.000 0.000 1.249 2 D CA 0.118 54.118 54.000 -0.000 0.000 0.997 2 D CB 0.166 40.966 40.800 -0.000 0.000 1.151 2 D HN 0.321 8.691 8.370 -0.000 0.000 0.536 3 D N -1.771 118.629 120.400 -0.000 0.000 4.591 3 D HA 0.062 4.702 4.640 -0.000 0.000 0.282 3 D C -1.413 174.887 176.300 -0.000 0.000 1.735 3 D CA -0.232 53.768 54.000 -0.000 0.000 1.015 3 D CB -0.483 40.316 40.800 -0.000 0.000 1.533 3 D HN 0.452 8.822 8.370 -0.000 0.000 0.666 4 D N 1.824 122.224 120.400 -0.000 0.000 3.146 4 D HA 0.012 4.652 4.640 -0.000 0.000 0.205 4 D C 0.763 177.063 176.300 -0.000 0.000 1.060 4 D CA 0.592 54.592 54.000 -0.000 0.000 0.765 4 D CB -0.054 40.746 40.800 -0.000 0.000 1.160 4 D HN 0.293 8.663 8.370 -0.000 0.000 0.523 5 M N 0.574 120.174 119.600 -0.000 0.000 7.319 5 M HA -0.037 4.443 4.480 -0.000 0.000 0.133 5 M C 0.913 177.213 176.300 -0.000 0.000 0.480 5 M CA 1.821 57.121 55.300 -0.000 0.000 1.311 5 M CB -2.246 30.354 32.600 -0.000 0.000 0.421 5 M HN 1.944 10.234 8.290 -0.000 0.000 0.169 6 G N 0.000 108.800 108.800 -0.000 0.000 5.446 6 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 6 G HN 0.000 8.290 8.290 -0.000 0.000 0.925