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 1q3p_1_C DATA FIRST_RESID 1 DATA SEQUENCE EAQTRL 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 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1 E C 0.000 176.600 176.600 -0.000 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 1 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 2 A N 1.320 124.140 122.820 -0.000 0.000 2.547 2 A HA 0.404 4.724 4.320 -0.000 0.000 0.300 2 A C -1.427 176.157 177.584 -0.000 0.000 1.061 2 A CA -0.702 51.335 52.037 -0.000 0.000 0.808 2 A CB 1.180 20.180 19.000 -0.000 0.000 1.304 2 A HN 0.451 8.601 8.150 -0.000 0.000 0.393 3 Q N 0.591 120.391 119.800 -0.000 0.000 2.195 3 Q HA 0.927 5.267 4.340 -0.000 0.000 0.250 3 Q C -0.678 175.322 176.000 -0.000 0.000 0.988 3 Q CA -0.724 55.079 55.803 -0.000 0.000 0.911 3 Q CB 1.945 30.683 28.738 -0.000 0.000 1.258 3 Q HN 0.527 8.797 8.270 -0.000 0.000 0.475 4 T N 0.248 114.802 114.554 -0.000 0.000 3.159 4 T HA 0.325 4.675 4.350 -0.000 0.000 0.343 4 T C -1.503 173.197 174.700 -0.000 0.000 1.364 4 T CA -0.805 61.295 62.100 -0.000 0.000 1.102 4 T CB 1.560 70.428 68.868 -0.000 0.000 1.263 4 T HN 0.662 8.902 8.240 -0.000 0.000 0.477 5 R N 2.988 123.488 120.500 -0.000 0.000 2.312 5 R HA 0.809 5.149 4.340 -0.000 0.000 0.311 5 R C -1.077 175.223 176.300 -0.000 0.000 1.004 5 R CA -0.479 55.621 56.100 -0.000 0.000 0.902 5 R CB 0.458 30.758 30.300 -0.000 0.000 1.073 5 R HN 0.598 8.868 8.270 -0.000 0.000 0.457 6 L N 0.000 121.223 121.223 -0.000 0.000 2.949 6 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 6 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 6 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 6 L HN 0.000 8.230 8.230 -0.000 0.000 0.502