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_C 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 1.704 121.504 119.800 -0.000 0.000 2.474 1067 Q HA 0.221 4.561 4.340 -0.000 0.000 0.256 1067 Q C -0.311 175.689 176.000 -0.000 0.000 1.048 1067 Q CA 0.086 55.889 55.803 -0.000 0.000 0.922 1067 Q CB 1.162 29.900 28.738 -0.000 0.000 1.288 1067 Q HN 0.486 8.756 8.270 -0.000 0.000 0.484 1071 S N 1.126 116.826 115.700 -0.000 0.000 2.572 1071 S HA 0.296 4.766 4.470 -0.000 0.000 0.279 1071 S C -0.118 174.482 174.600 -0.000 0.000 1.341 1071 S CA -0.187 58.013 58.200 -0.000 0.000 1.043 1071 S CB 0.002 63.202 63.200 -0.000 0.000 0.887 1071 S HN 0.754 9.064 8.310 -0.000 0.000 0.516 1072 D N 1.912 122.312 120.400 -0.000 0.000 2.434 1072 D HA 0.134 4.774 4.640 -0.000 0.000 0.252 1072 D C -1.400 174.900 176.300 -0.000 0.000 1.185 1072 D CA -1.491 52.509 54.000 -0.000 0.000 0.886 1072 D CB 0.781 41.581 40.800 -0.000 0.000 1.148 1072 D HN 0.146 8.516 8.370 -0.000 0.000 0.483 1073 P HA 0.042 4.462 4.420 -0.000 0.000 0.245 1073 P C -0.062 177.238 177.300 -0.000 0.000 1.206 1073 P CA 0.277 63.377 63.100 -0.000 0.000 0.781 1073 P CB -0.042 31.658 31.700 -0.000 0.000 0.994 1074 T N -1.515 113.039 114.554 -0.000 0.000 3.688 1074 T HA 0.524 4.874 4.350 -0.000 0.000 0.307 1074 T C 0.824 175.524 174.700 -0.000 0.000 1.382 1074 T CA -0.081 62.019 62.100 -0.000 0.000 1.136 1074 T CB -0.977 67.891 68.868 -0.000 0.000 1.207 1074 T HN 0.337 8.577 8.240 -0.000 0.000 0.854 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