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 2g5b_1_J DATA FIRST_RESID 601 DATA SEQUENCE PTSSEQI 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 601 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 601 P C 0.000 177.300 177.300 -0.000 0.000 1.155 601 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 601 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 602 T N -1.722 112.832 114.554 -0.000 0.000 2.849 602 T HA -0.177 4.173 4.350 -0.000 0.000 0.270 602 T C 1.436 176.136 174.700 -0.000 0.000 1.066 602 T CA 1.816 63.916 62.100 -0.000 0.000 1.130 602 T CB -0.779 68.090 68.868 -0.000 0.000 0.864 602 T HN 0.492 8.732 8.240 -0.000 0.000 0.481 603 S N 1.060 116.760 115.700 -0.000 0.000 2.500 603 S HA 0.001 4.471 4.470 -0.000 0.000 0.239 603 S C 1.988 176.588 174.600 -0.000 0.000 0.989 603 S CA 0.752 58.952 58.200 -0.000 0.000 0.951 603 S CB -0.553 62.647 63.200 -0.000 0.000 0.759 603 S HN 0.517 8.827 8.310 -0.000 0.000 0.523 604 S N 1.190 116.890 115.700 -0.000 0.000 2.548 604 S HA 0.143 4.613 4.470 -0.000 0.000 0.215 604 S C 0.375 174.975 174.600 -0.000 0.000 0.976 604 S CA -0.209 57.991 58.200 -0.000 0.000 0.908 604 S CB -0.034 63.166 63.200 -0.000 0.000 0.781 604 S HN 0.645 8.955 8.310 -0.000 0.000 0.519 605 E N 1.888 122.088 120.200 -0.000 0.000 2.415 605 E HA 0.106 4.456 4.350 -0.000 0.000 0.262 605 E C -0.088 176.512 176.600 -0.000 0.000 1.038 605 E CA 0.305 56.705 56.400 -0.000 0.000 0.921 605 E CB 0.404 30.104 29.700 -0.000 0.000 0.950 605 E HN 0.363 8.723 8.360 -0.000 0.000 0.438 606 Q N 2.006 121.806 119.800 -0.000 0.000 2.235 606 Q HA 0.562 4.902 4.340 -0.000 0.000 0.256 606 Q C 0.057 176.057 176.000 -0.000 0.000 0.951 606 Q CA -0.605 55.198 55.803 -0.000 0.000 0.890 606 Q CB 2.049 30.787 28.738 -0.000 0.000 1.279 606 Q HN 0.512 8.782 8.270 -0.000 0.000 0.444 607 I N 0.000 120.570 120.570 -0.000 0.000 2.984 607 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 607 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 607 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 607 I HN 0.000 8.210 8.210 -0.000 0.000 0.494