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 1str_1_M DATA FIRST_RESID 1 DATA SEQUENCE CHPQNT 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.991 174.990 0.002 0.000 1.270 1 C CA 0.000 59.030 59.018 0.020 0.000 1.963 1 C CB 0.000 27.743 27.740 0.005 0.000 2.134 2 H N 6.003 125.073 119.070 -0.000 0.000 2.764 2 H HA 0.158 4.714 4.556 -0.000 0.000 0.341 2 H C -0.485 174.843 175.328 -0.000 0.000 1.072 2 H CA -0.447 55.601 56.048 -0.000 0.000 1.444 2 H CB 1.803 31.565 29.762 -0.000 0.000 1.458 2 H HN 0.237 8.603 8.280 0.142 0.000 0.572 3 P HA -0.032 nan 4.420 nan 0.000 0.237 3 P C -0.060 177.261 177.300 0.034 0.000 1.178 3 P CA 0.659 63.680 63.100 -0.132 0.000 0.766 3 P CB 0.305 31.888 31.700 -0.195 0.000 0.876 4 Q N -0.742 119.211 119.800 0.254 0.000 2.016 4 Q HA -0.249 nan 4.340 nan 0.000 0.200 4 Q C 0.337 176.398 176.000 0.103 0.000 0.978 4 Q CA 1.845 57.767 55.803 0.199 0.000 0.833 4 Q CB 0.733 29.603 28.738 0.220 0.000 0.895 4 Q HN -0.132 8.450 8.270 0.628 0.065 0.427 5 N N -3.003 115.760 118.700 0.105 0.000 2.469 5 N HA 0.222 nan 4.740 nan 0.000 0.286 5 N C -1.710 173.828 175.510 0.046 0.000 1.275 5 N CA -0.210 52.873 53.050 0.056 0.000 0.790 5 N CB 2.578 41.090 38.487 0.042 0.000 1.446 5 N HN -0.427 8.045 8.380 0.153 0.000 0.501 6 T N 0.000 114.571 114.554 0.029 0.000 3.816 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T CA 0.000 62.113 62.100 0.021 0.000 1.349 6 T CB 0.000 68.876 68.868 0.013 0.000 0.612 6 T HN 0.000 8.255 8.240 0.024 0.000 0.658