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 2fci_1_B DATA FIRST_RESID 2 DATA SEQUENCE DTEVXESPXA DP 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 2 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 2 D C 0.000 176.300 176.300 -0.000 0.000 2.045 2 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 2 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 3 T N -2.191 112.363 114.554 -0.000 0.000 3.022 3 T HA 0.111 4.461 4.350 -0.000 0.000 0.250 3 T C 0.240 174.940 174.700 -0.000 0.000 1.060 3 T CA 0.732 62.832 62.100 -0.000 0.000 1.013 3 T CB 0.802 69.670 68.868 -0.000 0.000 0.982 3 T HN -0.154 8.086 8.240 -0.000 0.000 0.508 4 E N 1.516 121.716 120.200 -0.000 0.000 3.844 4 E HA 0.222 4.572 4.350 -0.000 0.000 0.260 4 E C -1.556 175.044 176.600 -0.000 0.000 1.163 4 E CA 0.545 56.945 56.400 -0.000 0.000 1.261 4 E CB 0.011 29.712 29.700 -0.000 0.000 1.261 4 E HN 0.220 8.580 8.360 -0.000 0.000 0.399 8 S N 3.336 119.036 115.700 -0.000 0.000 2.461 8 S HA 0.431 4.901 4.470 -0.000 0.000 0.322 8 S C -2.041 172.559 174.600 -0.000 0.000 1.063 8 S CA -0.867 57.333 58.200 -0.000 0.000 1.120 8 S CB 1.253 64.453 63.200 -0.000 0.000 0.968 8 S HN 0.035 8.345 8.310 -0.000 0.000 0.467 12 D N 1.179 121.579 120.400 -0.000 0.000 2.299 12 D HA 0.432 5.072 4.640 -0.000 0.000 0.243 12 D C -1.869 174.431 176.300 -0.000 0.000 0.982 12 D CA -0.925 53.075 54.000 -0.000 0.000 0.924 12 D CB 0.765 41.565 40.800 -0.000 0.000 1.238 12 D HN 0.095 8.465 8.370 -0.000 0.000 0.484 13 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 13 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 13 P CB 0.000 31.700 31.700 -0.000 0.000 0.726