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 1yjm_1_G DATA FIRST_RESID 4 DATA SEQUENCE YDES 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 4 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 4 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 4 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 4 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 5 D N -1.426 119.041 120.400 0.113 0.000 2.996 5 D HA 0.123 4.763 4.640 0.000 0.000 0.343 5 D C -0.197 176.125 176.300 0.036 0.000 1.574 5 D CA -0.124 53.919 54.000 0.072 0.000 0.773 5 D CB -0.141 40.702 40.800 0.071 0.000 1.241 5 D HN -0.037 nan 8.370 nan 0.000 0.469 6 E N 0.668 120.883 120.200 0.024 0.000 2.376 6 E HA 0.337 4.687 4.350 0.000 0.000 0.254 6 E C 0.788 177.396 176.600 0.013 0.000 1.213 6 E CA -0.160 56.246 56.400 0.010 0.000 0.945 6 E CB 0.844 30.543 29.700 -0.002 0.000 1.057 6 E HN 0.342 nan 8.360 nan 0.000 0.479 7 S N 0.000 115.705 115.700 0.008 0.000 2.498 7 S HA 0.000 4.470 4.470 0.000 0.000 0.327 7 S CA 0.000 58.205 58.200 0.008 0.000 1.107 7 S CB 0.000 63.203 63.200 0.005 0.000 0.593 7 S HN 0.000 nan 8.310 nan 0.000 0.517