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_K 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 2.324 122.310 119.914 0.119 0.000 2.455 102 V HA 0.707 4.827 4.120 0.000 0.000 0.273 102 V C 0.880 177.005 176.094 0.051 0.000 1.045 102 V CA 0.442 62.779 62.300 0.062 0.000 0.976 102 V CB 1.159 33.008 31.823 0.044 0.000 0.993 102 V HN 0.988 nan 8.190 nan 0.000 0.475 103 G N 5.581 114.404 108.800 0.038 0.000 2.433 103 G HA2 0.534 4.494 3.960 0.000 0.000 0.306 103 G HA3 0.534 4.494 3.960 0.000 0.000 0.306 103 G C -2.736 172.177 174.900 0.021 0.000 1.627 103 G CA -0.704 44.413 45.100 0.027 0.000 0.893 103 G HN 0.630 nan 8.290 nan 0.000 0.648 104 P HA 0.794 nan 4.420 nan 0.000 0.274 104 P C -0.569 176.737 177.300 0.011 0.000 1.256 104 P CA -0.344 62.763 63.100 0.011 0.000 0.795 104 P CB 1.288 32.993 31.700 0.008 0.000 1.038 105 I N -3.937 116.638 120.570 0.009 0.000 3.458 105 I HA 0.823 4.993 4.170 0.000 0.000 0.316 105 I C -0.372 175.749 176.117 0.006 0.000 1.202 105 I CA -1.159 60.146 61.300 0.008 0.000 0.929 105 I CB 0.750 38.756 38.000 0.009 0.000 1.340 105 I HN 0.788 nan 8.210 nan 0.000 0.481 106 A N 0.000 122.823 122.820 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 52.039 52.037 0.004 0.000 0.836 106 A CB 0.000 19.002 19.000 0.004 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486