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_K 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 -1.797 112.757 114.554 -0.000 0.000 2.897 602 T HA -0.170 4.180 4.350 -0.000 0.000 0.271 602 T C 1.420 176.120 174.700 -0.000 0.000 1.084 602 T CA 1.775 63.875 62.100 -0.000 0.000 1.123 602 T CB -0.748 68.120 68.868 -0.000 0.000 0.865 602 T HN 0.490 8.730 8.240 -0.000 0.000 0.496 603 S N 0.987 116.687 115.700 -0.000 0.000 2.507 603 S HA 0.013 4.483 4.470 -0.000 0.000 0.235 603 S C 1.984 176.584 174.600 -0.000 0.000 0.988 603 S CA 0.699 58.899 58.200 -0.000 0.000 0.944 603 S CB -0.528 62.672 63.200 -0.000 0.000 0.762 603 S HN 0.507 8.817 8.310 -0.000 0.000 0.526 604 S N 1.189 116.889 115.700 -0.000 0.000 2.524 604 S HA 0.143 4.613 4.470 -0.000 0.000 0.216 604 S C 0.376 174.976 174.600 -0.000 0.000 0.987 604 S CA -0.211 57.989 58.200 -0.000 0.000 0.909 604 S CB -0.035 63.165 63.200 -0.000 0.000 0.781 604 S HN 0.644 8.954 8.310 -0.000 0.000 0.521 605 E N 1.910 122.110 120.200 -0.000 0.000 2.413 605 E HA 0.096 4.446 4.350 -0.000 0.000 0.263 605 E C -0.093 176.507 176.600 -0.000 0.000 1.015 605 E CA 0.331 56.730 56.400 -0.000 0.000 0.916 605 E CB 0.395 30.095 29.700 -0.000 0.000 0.947 605 E HN 0.367 8.727 8.360 -0.000 0.000 0.440 606 Q N 2.039 121.839 119.800 -0.000 0.000 2.235 606 Q HA 0.564 4.904 4.340 -0.000 0.000 0.256 606 Q C 0.066 176.066 176.000 -0.000 0.000 0.951 606 Q CA -0.605 55.198 55.803 -0.000 0.000 0.890 606 Q CB 2.053 30.791 28.738 -0.000 0.000 1.279 606 Q HN 0.513 8.783 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