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 4sga_1_P DATA FIRST_RESID 1 DATA SEQUENCE FPAP 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 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 1 F C 0.000 175.800 175.800 -0.000 0.000 0.967 1 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 1 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 2 P HA -0.294 nan 4.420 nan 0.000 0.049 2 P C 1.247 178.565 177.300 0.031 0.000 1.072 2 P CA 1.610 64.634 63.100 -0.126 0.000 1.019 2 P CB -0.827 30.853 31.700 -0.035 0.000 1.867 3 A N -2.828 119.882 122.820 -0.183 0.000 2.310 3 A HA -0.258 4.063 4.320 0.001 0.000 0.349 3 A C -0.311 177.089 177.584 -0.306 0.000 1.507 3 A CA 1.199 53.150 52.037 -0.144 0.000 1.313 3 A CB -2.224 16.773 19.000 -0.005 0.000 0.720 3 A HN 0.498 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 63.047 63.100 -0.088 0.000 0.800 4 P CB 0.000 31.636 31.700 -0.108 0.000 0.726