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 5sga_1_P DATA FIRST_RESID 1 DATA SEQUENCE YPAP 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 1 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 1 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 1 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 1 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 2 P HA -0.312 nan 4.420 nan 0.000 0.049 2 P C 1.177 178.471 177.300 -0.011 0.000 1.072 2 P CA 1.779 64.801 63.100 -0.129 0.000 1.019 2 P CB -0.821 30.854 31.700 -0.043 0.000 1.867 3 A N -2.763 119.951 122.820 -0.177 0.000 2.310 3 A HA -0.255 4.066 4.320 0.001 0.000 0.349 3 A C -0.377 177.031 177.584 -0.294 0.000 1.507 3 A CA 1.196 53.144 52.037 -0.149 0.000 1.313 3 A CB -2.204 16.776 19.000 -0.033 0.000 0.720 3 A HN 0.488 nan 8.150 nan 0.000 0.373 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.049 63.100 -0.084 0.000 0.800 4 P CB 0.000 31.643 31.700 -0.095 0.000 0.726