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_D 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 0.000 177.442 177.584 -0.236 0.000 1.274 201 A CA 0.000 51.944 52.037 -0.155 0.000 0.836 201 A CB 0.000 18.965 19.000 -0.058 0.000 0.831 202 F N -0.328 119.622 119.950 -0.000 0.000 2.664 202 F HA 0.812 5.339 4.527 -0.000 0.000 0.329 202 F C 0.323 176.123 175.800 -0.000 0.000 1.090 202 F CA -0.483 57.517 58.000 -0.000 0.000 0.978 202 F CB 2.948 41.948 39.000 -0.000 0.000 1.378 202 F HN 0.552 nan 8.300 nan 0.000 0.495 203 T N 0.436 115.168 114.554 0.296 0.000 2.971 203 T HA 0.299 4.649 4.350 -0.001 0.000 0.304 203 T C -0.694 174.035 174.700 0.049 0.000 1.038 203 T CA -0.736 61.439 62.100 0.125 0.000 1.007 203 T CB 1.771 70.693 68.868 0.090 0.000 1.055 203 T HN 0.436 nan 8.240 nan 0.000 0.451 204 S N 0.000 115.705 115.700 0.008 0.000 2.498 204 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 204 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 204 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 204 S HN 0.000 nan 8.310 nan 0.000 0.517