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 1awt_1_L DATA FIRST_RESID 101 DATA SEQUENCE HAGPIA 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 101 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 101 H C 0.000 175.328 175.328 -0.000 0.000 0.993 101 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 101 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 102 A N -0.018 122.879 122.820 0.129 0.000 2.386 102 A HA 0.630 4.950 4.320 0.000 0.000 0.248 102 A C 0.701 178.308 177.584 0.040 0.000 1.082 102 A CA 0.610 52.683 52.037 0.060 0.000 0.789 102 A CB -0.228 18.800 19.000 0.048 0.000 1.025 102 A HN 1.679 nan 8.150 nan 0.000 0.490 103 G N 2.081 110.892 108.800 0.018 0.000 2.621 103 G HA2 0.380 4.340 3.960 0.000 0.000 0.355 103 G HA3 0.380 4.340 3.960 0.000 0.000 0.355 103 G C -2.269 172.629 174.900 -0.002 0.000 1.509 103 G CA -0.381 44.724 45.100 0.008 0.000 1.000 103 G HN 0.938 nan 8.290 nan 0.000 0.646 104 P HA 0.647 nan 4.420 nan 0.000 0.272 104 P C -0.008 177.288 177.300 -0.008 0.000 1.230 104 P CA -0.407 62.690 63.100 -0.004 0.000 0.788 104 P CB 0.938 32.638 31.700 -0.001 0.000 0.949 105 I N -1.321 119.244 120.570 -0.009 0.000 2.566 105 I HA 0.681 4.851 4.170 0.000 0.000 0.303 105 I C 0.347 176.460 176.117 -0.007 0.000 0.983 105 I CA -1.287 60.006 61.300 -0.011 0.000 1.235 105 I CB 0.622 38.614 38.000 -0.013 0.000 1.386 105 I HN 0.456 nan 8.210 nan 0.000 0.494 106 A N 0.000 122.816 122.820 -0.007 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 106 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486