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 3ifp_1_S DATA FIRST_RESID 2 DATA SEQUENCE AEFRH 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.612 177.584 0.047 0.000 1.274 2 A CA 0.000 52.053 52.037 0.026 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 E N -0.380 119.853 120.200 0.055 0.000 2.349 3 E HA 0.458 4.808 4.350 0.000 0.000 0.262 3 E C -0.817 175.846 176.600 0.106 0.000 1.088 3 E CA -0.365 56.096 56.400 0.102 0.000 0.899 3 E CB 0.887 30.654 29.700 0.111 0.000 1.044 3 E HN 0.479 nan 8.360 nan 0.000 0.420 4 F N 1.879 121.830 119.950 0.001 0.000 2.484 4 F HA 0.078 4.605 4.527 0.000 0.000 0.360 4 F C 0.668 176.380 175.800 -0.146 0.000 1.101 4 F CA -0.179 57.769 58.000 -0.087 0.000 1.251 4 F CB 0.550 39.475 39.000 -0.126 0.000 1.132 4 F HN 0.268 nan 8.300 nan 0.000 0.570 5 R N 5.990 126.074 120.500 -0.693 0.000 2.401 5 R HA 0.145 4.485 4.340 0.000 0.000 0.299 5 R C -0.867 175.208 176.300 -0.376 0.000 1.064 5 R CA -0.135 55.716 56.100 -0.416 0.000 1.000 5 R CB 0.102 30.166 30.300 -0.394 0.000 0.973 5 R HN 0.740 nan 8.270 nan 0.000 0.438 6 H N 0.000 119.088 119.070 0.029 0.000 0.000 6 H HA 0.000 4.556 4.556 0.000 0.000 0.000 6 H CA 0.000 56.108 56.048 0.100 0.000 0.000 6 H CB 0.000 29.841 29.762 0.132 0.000 0.000 6 H HN 0.000 nan 8.280 nan 0.000 0.000