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_P 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 0.000 175.005 174.990 0.025 0.000 1.270 1 C CA 0.000 59.030 59.018 0.020 0.000 1.963 1 C CB 0.000 27.735 27.740 -0.009 0.000 2.134 2 H N 5.631 124.701 119.070 -0.000 0.000 2.771 2 H HA 0.376 4.932 4.556 -0.000 0.000 0.361 2 H C -1.773 173.555 175.328 -0.000 0.000 1.108 2 H CA -0.772 55.276 56.048 -0.000 0.000 1.201 2 H CB 2.971 32.733 29.762 -0.000 0.000 1.681 2 H HN 0.218 8.541 8.280 0.071 0.000 0.534 3 P HA -0.100 nan 4.420 nan 0.000 0.222 3 P C 0.168 177.488 177.300 0.034 0.000 1.147 3 P CA 0.950 63.958 63.100 -0.153 0.000 0.790 3 P CB 0.436 32.028 31.700 -0.181 0.000 0.780 4 Q N -3.067 116.889 119.800 0.260 0.000 2.112 4 Q HA -0.275 nan 4.340 nan 0.000 0.206 4 Q C 0.145 176.212 176.000 0.111 0.000 0.987 4 Q CA 2.127 58.056 55.803 0.211 0.000 0.858 4 Q CB 0.680 29.552 28.738 0.225 0.000 0.905 4 Q HN -0.177 8.418 8.270 0.611 0.041 0.420 5 N N -2.937 115.826 118.700 0.105 0.000 2.264 5 N HA 0.186 nan 4.740 nan 0.000 0.288 5 N C -0.895 174.643 175.510 0.047 0.000 1.094 5 N CA -0.211 52.872 53.050 0.055 0.000 0.817 5 N CB 1.985 40.496 38.487 0.040 0.000 1.604 5 N HN -0.544 7.921 8.380 0.141 0.000 0.473 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 62.111 62.100 0.019 0.000 1.349 6 T CB 0.000 68.878 68.868 0.016 0.000 0.612 6 T HN 0.000 8.255 8.240 0.026 0.000 0.658