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_X 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 0.000 176.092 176.094 -0.003 0.000 1.182 711 V CA 0.000 62.304 62.300 0.007 0.000 1.235 711 V CB 0.000 31.835 31.823 0.020 0.000 1.184 712 E N 3.635 123.844 120.200 0.014 0.000 2.235 712 E HA 0.485 4.835 4.350 0.000 0.000 0.265 712 E C -2.611 174.002 176.600 0.022 0.000 0.940 712 E CA -2.054 54.352 56.400 0.010 0.000 0.819 712 E CB 2.079 31.785 29.700 0.011 0.000 1.206 712 E HN 0.373 nan 8.360 nan 0.000 0.409 713 P HA -0.101 nan 4.420 nan 0.000 0.255 713 P C 0.445 177.770 177.300 0.043 0.000 1.161 713 P CA 1.376 64.491 63.100 0.025 0.000 0.768 713 P CB 0.058 31.767 31.700 0.014 0.000 0.746 714 G N 2.316 111.158 108.800 0.070 0.000 2.194 714 G HA2 -0.180 3.780 3.960 0.000 0.000 0.236 714 G HA3 -0.180 3.780 3.960 0.000 0.000 0.236 714 G C -0.126 174.821 174.900 0.078 0.000 0.987 714 G CA -0.399 44.742 45.100 0.068 0.000 0.635 714 G HN 0.491 nan 8.290 nan 0.000 0.520 715 D N 1.793 122.251 120.400 0.097 0.000 2.382 715 D HA 0.436 5.076 4.640 0.000 0.000 0.245 715 D C 0.238 176.636 176.300 0.164 0.000 1.120 715 D CA -0.137 53.925 54.000 0.103 0.000 0.890 715 D CB 0.744 41.600 40.800 0.094 0.000 1.201 715 D HN 0.144 nan 8.370 nan 0.000 0.433 716 D N 0.453 120.904 120.400 0.085 0.000 2.372 716 D HA 0.301 4.941 4.640 0.000 0.000 0.243 716 D C 0.058 176.425 176.300 0.113 0.000 1.121 716 D CA 0.125 54.131 54.000 0.010 0.000 0.898 716 D CB 0.489 41.256 40.800 -0.055 0.000 1.202 716 D HN 0.285 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