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 3fqr_1_C DATA FIRST_RESID 1 DATA SEQUENCE YLDXGIHSGA 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 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.895 175.900 -0.009 0.000 1.272 1 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 1 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 2 L N 4.672 125.758 121.223 -0.228 0.000 2.467 2 L HA 0.147 4.487 4.340 0.000 0.000 0.270 2 L C 0.809 177.586 176.870 -0.156 0.000 1.205 2 L CA 0.173 54.915 54.840 -0.163 0.000 0.828 2 L CB 0.276 42.228 42.059 -0.178 0.000 1.101 2 L HN 0.666 nan 8.230 nan 0.000 0.479 6 I N 2.794 123.043 120.570 -0.535 0.000 2.268 6 I HA 0.304 4.474 4.170 0.000 0.000 0.298 6 I C 0.488 176.330 176.117 -0.457 0.000 1.185 6 I CA 0.134 61.211 61.300 -0.372 0.000 1.548 6 I CB -0.892 36.967 38.000 -0.235 0.000 1.492 6 I HN 0.187 nan 8.210 nan 0.000 0.711 7 H N 0.742 119.809 119.070 -0.006 0.000 3.360 7 H HA 0.231 4.787 4.556 0.000 0.000 0.262 7 H C 0.477 175.802 175.328 -0.004 0.000 1.149 7 H CA -0.046 55.998 56.048 -0.006 0.000 1.181 7 H CB 0.753 30.512 29.762 -0.005 0.000 1.564 7 H HN 0.211 nan 8.280 nan 0.000 0.565 8 S N 1.817 117.567 115.700 0.082 0.000 2.430 8 S HA 0.335 4.805 4.470 0.000 0.000 0.282 8 S C 0.993 175.612 174.600 0.031 0.000 1.186 8 S CA -0.336 57.894 58.200 0.051 0.000 1.060 8 S CB 0.951 64.170 63.200 0.031 0.000 0.966 8 S HN 0.411 nan 8.310 nan 0.000 0.501 9 G N 2.222 111.041 108.800 0.032 0.000 2.569 9 G HA2 0.526 4.486 3.960 0.000 0.000 0.249 9 G HA3 0.526 4.486 3.960 0.000 0.000 0.249 9 G C 0.372 175.280 174.900 0.013 0.000 1.216 9 G CA -0.476 44.636 45.100 0.021 0.000 0.845 9 G HN 0.896 nan 8.290 nan 0.000 0.568 10 A N 0.000 122.825 122.820 0.008 0.000 2.254 10 A HA 0.000 4.320 4.320 0.000 0.000 0.244 10 A CA 0.000 52.040 52.037 0.006 0.000 0.836 10 A CB 0.000 19.002 19.000 0.003 0.000 0.831 10 A HN 0.000 nan 8.150 nan 0.000 0.486