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 1sts_1_M DATA FIRST_RESID 2 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 2 C HA 0.000 nan 4.460 nan 0.000 0.325 2 C C 0.000 175.041 174.990 0.085 0.000 1.270 2 C CA 0.000 59.049 59.018 0.052 0.000 1.963 2 C CB 0.000 27.755 27.740 0.024 0.000 2.134 3 H N 2.508 121.578 119.070 -0.000 0.000 2.865 3 H HA 0.330 4.886 4.556 -0.000 0.000 0.372 3 H C -1.283 174.045 175.328 -0.000 0.000 1.173 3 H CA -0.498 55.550 56.048 -0.000 0.000 1.147 3 H CB 2.279 32.041 29.762 -0.000 0.000 1.805 3 H HN 0.391 8.749 8.280 0.130 0.000 0.553 4 P HA 0.117 nan 4.420 nan 0.000 0.255 4 P C -0.297 177.030 177.300 0.045 0.000 1.248 4 P CA 0.168 63.206 63.100 -0.104 0.000 0.807 4 P CB 0.848 32.448 31.700 -0.167 0.000 1.150 5 Q N 0.037 119.998 119.800 0.268 0.000 2.020 5 Q HA -0.286 nan 4.340 nan 0.000 0.202 5 Q C -0.047 176.013 176.000 0.100 0.000 0.982 5 Q CA 1.992 57.912 55.803 0.195 0.000 0.838 5 Q CB 0.620 29.484 28.738 0.210 0.000 0.899 5 Q HN -0.142 8.483 8.270 0.683 0.055 0.423 6 N N -4.094 114.667 118.700 0.102 0.000 2.357 6 N HA 0.227 nan 4.740 nan 0.000 0.284 6 N C -1.630 173.910 175.510 0.050 0.000 1.236 6 N CA -0.299 52.784 53.050 0.055 0.000 0.774 6 N CB 2.224 40.734 38.487 0.040 0.000 1.534 6 N HN -0.034 8.437 8.380 0.150 0.000 0.478 7 T N 0.000 114.572 114.554 0.030 0.000 3.816 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T CA 0.000 62.114 62.100 0.023 0.000 1.349 7 T CB 0.000 68.876 68.868 0.014 0.000 0.612 7 T HN 0.000 8.255 8.240 0.025 0.000 0.658