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 3d8a_1_Z DATA FIRST_RESID 711 DATA SEQUENCE VEPGDDF 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 711 V HA 0.000 nan 4.120 nan 0.000 0.244 711 V C 0.000 176.091 176.094 -0.004 0.000 1.182 711 V CA 0.000 62.302 62.300 0.003 0.000 1.235 711 V CB 0.000 31.826 31.823 0.005 0.000 1.184 712 E N 4.193 124.402 120.200 0.015 0.000 2.212 712 E HA 0.496 4.846 4.350 0.000 0.000 0.270 712 E C -2.566 174.050 176.600 0.026 0.000 0.956 712 E CA -2.050 54.358 56.400 0.012 0.000 0.825 712 E CB 2.079 31.788 29.700 0.015 0.000 1.167 712 E HN 0.387 nan 8.360 nan 0.000 0.400 713 P HA -0.075 nan 4.420 nan 0.000 0.258 713 P C 0.392 177.720 177.300 0.046 0.000 1.172 713 P CA 1.213 64.331 63.100 0.031 0.000 0.762 713 P CB 0.167 31.878 31.700 0.018 0.000 0.764 714 G N 2.182 111.026 108.800 0.073 0.000 2.194 714 G HA2 -0.177 3.783 3.960 0.000 0.000 0.236 714 G HA3 -0.177 3.783 3.960 0.000 0.000 0.236 714 G C -0.075 174.870 174.900 0.076 0.000 0.987 714 G CA -0.413 44.728 45.100 0.068 0.000 0.635 714 G HN 0.488 nan 8.290 nan 0.000 0.520 715 D N 1.809 122.268 120.400 0.099 0.000 2.345 715 D HA 0.373 5.013 4.640 0.000 0.000 0.247 715 D C 0.323 176.719 176.300 0.159 0.000 1.108 715 D CA -0.113 53.950 54.000 0.105 0.000 0.894 715 D CB 0.755 41.614 40.800 0.098 0.000 1.203 715 D HN 0.257 nan 8.370 nan 0.000 0.430 716 D N 0.720 121.168 120.400 0.081 0.000 2.372 716 D HA 0.250 4.890 4.640 0.000 0.000 0.243 716 D C 0.097 176.466 176.300 0.115 0.000 1.121 716 D CA 0.350 54.354 54.000 0.005 0.000 0.898 716 D CB 0.729 41.499 40.800 -0.050 0.000 1.202 716 D HN 0.277 nan 8.370 nan 0.000 0.428 717 F N 0.000 119.950 119.950 -0.000 0.000 2.286 717 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 717 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 717 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 717 F HN 0.000 nan 8.300 nan 0.000 0.574