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 1awv_1_G DATA FIRST_RESID 101 DATA SEQUENCE HVGPIA 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 V N 0.953 120.939 119.914 0.119 0.000 2.465 102 V HA 0.858 4.978 4.120 -0.000 0.000 0.279 102 V C 0.871 176.970 176.094 0.009 0.000 1.045 102 V CA 0.515 62.830 62.300 0.025 0.000 0.938 102 V CB 1.237 33.084 31.823 0.040 0.000 0.986 102 V HN 1.005 nan 8.190 nan 0.000 0.467 103 G N 4.688 113.478 108.800 -0.016 0.000 2.380 103 G HA2 0.493 4.452 3.960 -0.000 0.000 0.305 103 G HA3 0.493 4.452 3.960 -0.000 0.000 0.305 103 G C -3.096 171.792 174.900 -0.021 0.000 1.672 103 G CA -0.825 44.269 45.100 -0.010 0.000 0.904 103 G HN 0.624 nan 8.290 nan 0.000 0.686 104 P HA 0.666 nan 4.420 nan 0.000 0.271 104 P C 0.345 177.638 177.300 -0.012 0.000 1.233 104 P CA -0.494 62.597 63.100 -0.015 0.000 0.789 104 P CB 0.741 32.435 31.700 -0.010 0.000 0.951 105 I N -3.027 117.536 120.570 -0.012 0.000 3.467 105 I HA 0.829 4.999 4.170 -0.000 0.000 0.314 105 I C -0.820 175.293 176.117 -0.007 0.000 1.177 105 I CA -1.287 60.008 61.300 -0.009 0.000 0.943 105 I CB 1.467 39.462 38.000 -0.010 0.000 1.338 105 I HN 0.682 nan 8.210 nan 0.000 0.482 106 A N 0.000 122.817 122.820 -0.005 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 -0.004 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