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 1ce1_1_P DATA FIRST_RESID 0 DATA SEQUENCE GTSSPSAD 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 0 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.900 174.900 -0.000 0.000 0.946 0 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 1 T N -0.786 113.768 114.554 -0.000 0.000 2.937 1 T HA 0.345 4.695 4.350 -0.000 0.000 0.316 1 T C 1.769 176.469 174.700 -0.000 0.000 1.079 1 T CA 1.052 63.152 62.100 -0.000 0.000 1.131 1 T CB 0.490 69.358 68.868 -0.000 0.000 1.000 1 T HN 1.509 9.749 8.240 -0.000 0.000 0.549 2 S N 2.437 118.137 115.700 -0.000 0.000 2.548 2 S HA 0.159 4.629 4.470 -0.000 0.000 0.215 2 S C 1.029 175.629 174.600 -0.000 0.000 0.976 2 S CA -0.207 57.993 58.200 -0.000 0.000 0.908 2 S CB 0.065 63.264 63.200 -0.000 0.000 0.781 2 S HN 0.632 8.942 8.310 -0.000 0.000 0.519 3 S N 3.527 119.227 115.700 -0.000 0.000 2.528 3 S HA 0.300 4.770 4.470 -0.000 0.000 0.277 3 S C -1.206 173.394 174.600 -0.000 0.000 1.297 3 S CA -1.344 56.856 58.200 -0.000 0.000 1.052 3 S CB 0.881 64.081 63.200 -0.000 0.000 0.917 3 S HN 0.247 8.557 8.310 -0.000 0.000 0.492 4 P HA 0.006 4.426 4.420 -0.000 0.000 0.233 4 P C 0.811 178.111 177.300 -0.000 0.000 1.167 4 P CA 0.499 63.599 63.100 -0.000 0.000 0.770 4 P CB -0.092 31.608 31.700 -0.000 0.000 0.837 5 S N -1.367 114.333 115.700 -0.000 0.000 2.575 5 S HA 0.345 4.815 4.470 -0.000 0.000 0.215 5 S C 1.883 176.483 174.600 -0.000 0.000 0.966 5 S CA 0.246 58.446 58.200 -0.000 0.000 0.911 5 S CB -0.499 62.701 63.200 -0.000 0.000 0.780 5 S HN 0.079 8.389 8.310 -0.000 0.000 0.514 6 A N 1.316 124.136 122.820 -0.000 0.000 1.968 6 A HA 0.158 4.478 4.320 -0.000 0.000 0.217 6 A C 0.881 178.465 177.584 -0.000 0.000 1.169 6 A CA 0.782 52.819 52.037 -0.000 0.000 0.638 6 A CB -0.105 18.895 19.000 -0.000 0.000 0.812 6 A HN 0.476 8.626 8.150 -0.000 0.000 0.446 7 D N 0.000 120.400 120.400 -0.000 0.000 6.856 7 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 7 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 7 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 7 D HN 0.000 8.370 8.370 -0.000 0.000 0.683