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 2xs3_1_C DATA FIRST_RESID 201 DATA SEQUENCE AFTS 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 201 A HA 0.000 nan 4.320 nan 0.000 0.244 201 A C 0.000 177.451 177.584 -0.222 0.000 1.274 201 A CA 0.000 51.954 52.037 -0.138 0.000 0.836 201 A CB 0.000 18.971 19.000 -0.049 0.000 0.831 202 F N -0.085 119.865 119.950 -0.000 0.000 2.620 202 F HA 0.729 5.256 4.527 -0.000 0.000 0.320 202 F C 0.317 176.117 175.800 -0.000 0.000 1.069 202 F CA -0.504 57.496 58.000 -0.000 0.000 0.953 202 F CB 3.046 42.046 39.000 -0.000 0.000 1.322 202 F HN 0.519 nan 8.300 nan 0.000 0.479 203 T N 1.042 115.765 114.554 0.282 0.000 2.812 203 T HA 0.325 4.675 4.350 -0.001 0.000 0.282 203 T C -0.374 174.361 174.700 0.059 0.000 0.990 203 T CA -0.710 61.466 62.100 0.126 0.000 0.960 203 T CB 1.630 70.551 68.868 0.088 0.000 0.948 203 T HN 0.442 nan 8.240 nan 0.000 0.438 204 S N 0.000 115.708 115.700 0.013 0.000 2.498 204 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 204 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 204 S CB 0.000 63.181 63.200 -0.033 0.000 0.593 204 S HN 0.000 nan 8.310 nan 0.000 0.517