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_G 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 1.175 124.096 122.820 0.167 0.000 2.488 102 A HA 0.627 4.947 4.320 -0.001 0.000 0.249 102 A C 0.992 178.575 177.584 -0.002 0.000 1.083 102 A CA 0.843 52.881 52.037 0.001 0.000 0.768 102 A CB -0.418 18.609 19.000 0.046 0.000 1.017 102 A HN 1.441 nan 8.150 nan 0.000 0.496 103 G N 2.600 111.380 108.800 -0.034 0.000 2.343 103 G HA2 0.453 4.412 3.960 -0.001 0.000 0.298 103 G HA3 0.453 4.412 3.960 -0.001 0.000 0.298 103 G C -2.911 171.973 174.900 -0.026 0.000 1.644 103 G CA -0.464 44.625 45.100 -0.018 0.000 0.958 103 G HN 0.916 nan 8.290 nan 0.000 0.702 104 P HA 0.720 nan 4.420 nan 0.000 0.290 104 P C 0.119 177.412 177.300 -0.012 0.000 1.275 104 P CA -0.686 62.404 63.100 -0.017 0.000 0.841 104 P CB 1.648 33.340 31.700 -0.014 0.000 1.042 105 I N -0.982 119.581 120.570 -0.012 0.000 2.783 105 I HA 0.730 4.899 4.170 -0.001 0.000 0.312 105 I C 0.291 176.405 176.117 -0.006 0.000 0.988 105 I CA -1.281 60.014 61.300 -0.008 0.000 1.182 105 I CB 1.318 39.314 38.000 -0.008 0.000 1.368 105 I HN 0.358 nan 8.210 nan 0.000 0.511 106 A N 0.000 122.817 122.820 -0.004 0.000 2.254 106 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 106 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 106 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486