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 3op0_1_D DATA FIRST_RESID 1066 DATA SEQUENCE LQRXSSDPTG 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 1066 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1066 L C 0.000 176.870 176.870 -0.000 0.000 1.165 1066 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 1066 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 1067 Q N 1.718 121.518 119.800 -0.000 0.000 2.474 1067 Q HA 0.208 4.548 4.340 -0.000 0.000 0.256 1067 Q C -0.297 175.703 176.000 -0.000 0.000 1.048 1067 Q CA 0.110 55.913 55.803 -0.000 0.000 0.922 1067 Q CB 1.143 29.881 28.738 -0.000 0.000 1.288 1067 Q HN 0.484 8.754 8.270 -0.000 0.000 0.484 1071 S N 1.086 116.786 115.700 -0.000 0.000 2.572 1071 S HA 0.302 4.772 4.470 -0.000 0.000 0.279 1071 S C -0.128 174.472 174.600 -0.000 0.000 1.341 1071 S CA -0.188 58.012 58.200 -0.000 0.000 1.043 1071 S CB 0.009 63.209 63.200 -0.000 0.000 0.887 1071 S HN 0.755 9.065 8.310 -0.000 0.000 0.516 1072 D N 1.890 122.290 120.400 -0.000 0.000 2.434 1072 D HA 0.139 4.779 4.640 -0.000 0.000 0.252 1072 D C -1.401 174.899 176.300 -0.000 0.000 1.185 1072 D CA -1.476 52.524 54.000 -0.000 0.000 0.886 1072 D CB 0.775 41.575 40.800 -0.000 0.000 1.148 1072 D HN 0.143 8.513 8.370 -0.000 0.000 0.483 1073 P HA 0.039 4.459 4.420 -0.000 0.000 0.245 1073 P C -0.055 177.245 177.300 -0.000 0.000 1.206 1073 P CA 0.286 63.386 63.100 -0.000 0.000 0.781 1073 P CB -0.049 31.651 31.700 -0.000 0.000 0.994 1074 T N -1.549 113.005 114.554 -0.000 0.000 3.945 1074 T HA 0.523 4.873 4.350 -0.000 0.000 0.306 1074 T C 0.826 175.526 174.700 -0.000 0.000 1.475 1074 T CA -0.081 62.019 62.100 -0.000 0.000 1.177 1074 T CB -1.000 67.868 68.868 -0.000 0.000 1.272 1074 T HN 0.336 8.576 8.240 -0.000 0.000 0.930 1075 G N 0.000 108.800 108.800 -0.000 0.000 5.446 1075 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1075 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1075 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 1075 G HN 0.000 8.290 8.290 -0.000 0.000 0.925