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 3d4b_1_D DATA FIRST_RESID 6 DATA SEQUENCE TSRHKXLMA 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.658 174.700 -0.069 0.000 1.109 6 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 6 T CB 0.000 68.924 68.868 0.094 0.000 0.612 7 S N 1.600 117.239 115.700 -0.102 0.000 3.695 7 S HA -0.190 4.279 4.470 -0.001 0.000 0.310 7 S C 0.755 175.289 174.600 -0.109 0.000 1.166 7 S CA 1.429 59.580 58.200 -0.082 0.000 0.882 7 S CB -1.057 62.119 63.200 -0.040 0.000 0.949 7 S HN 1.971 nan 8.310 nan 0.000 0.540 8 R N 0.430 120.797 120.500 -0.221 0.000 3.527 8 R HA -0.185 4.155 4.340 -0.001 0.000 0.288 8 R C -0.523 175.660 176.300 -0.196 0.000 1.146 8 R CA 2.296 58.228 56.100 -0.280 0.000 0.778 8 R CB -3.152 27.081 30.300 -0.112 0.000 1.289 8 R HN 0.958 nan 8.270 nan 0.000 0.454 9 H N -1.126 117.944 119.070 -0.000 0.000 3.025 9 H HA -0.130 4.426 4.556 -0.000 0.000 0.350 9 H C -0.128 175.200 175.328 -0.000 0.000 1.201 9 H CA 1.153 57.201 56.048 -0.000 0.000 1.164 9 H CB -0.521 29.241 29.762 -0.000 0.000 1.593 9 H HN 0.643 nan 8.280 nan 0.000 0.420 13 M N 2.408 122.014 119.600 0.010 0.000 2.144 13 M HA 0.745 5.224 4.480 -0.001 0.000 0.356 13 M C -0.165 176.139 176.300 0.008 0.000 1.217 13 M CA -0.071 55.234 55.300 0.008 0.000 1.087 13 M CB 1.337 33.941 32.600 0.006 0.000 1.609 13 M HN 0.791 nan 8.290 nan 0.000 0.467 14 A N 0.000 122.825 122.820 0.008 0.000 2.254 14 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 14 A CA 0.000 52.041 52.037 0.007 0.000 0.836 14 A CB 0.000 19.005 19.000 0.008 0.000 0.831 14 A HN 0.000 nan 8.150 nan 0.000 0.486