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 1awr_1_H 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 1.816 124.545 122.820 -0.152 0.000 2.264 102 A HA 0.781 5.101 4.320 -0.000 0.000 0.304 102 A C 0.375 177.956 177.584 -0.005 0.000 1.100 102 A CA 0.077 52.077 52.037 -0.063 0.000 0.839 102 A CB 0.859 19.802 19.000 -0.095 0.000 1.121 102 A HN 1.289 nan 8.150 nan 0.000 0.496 103 G N 1.360 110.172 108.800 0.020 0.000 3.239 103 G HA2 0.312 4.272 3.960 -0.000 0.000 0.666 103 G HA3 0.312 4.272 3.960 -0.000 0.000 0.666 103 G C -2.132 172.794 174.900 0.043 0.000 1.313 103 G CA -0.367 44.757 45.100 0.040 0.000 1.001 103 G HN 0.935 nan 8.290 nan 0.000 0.573 104 P HA 0.642 nan 4.420 nan 0.000 0.270 104 P C 0.088 177.402 177.300 0.024 0.000 1.223 104 P CA -0.235 62.878 63.100 0.022 0.000 0.785 104 P CB 0.827 32.535 31.700 0.014 0.000 0.923 105 I N -1.901 118.680 120.570 0.018 0.000 3.474 105 I HA 0.828 4.998 4.170 -0.000 0.000 0.294 105 I C 0.249 176.372 176.117 0.011 0.000 1.185 105 I CA -1.434 59.875 61.300 0.015 0.000 1.003 105 I CB 0.038 38.046 38.000 0.013 0.000 1.327 105 I HN 0.820 nan 8.210 nan 0.000 0.541 106 A N 0.000 122.825 122.820 0.008 0.000 2.254 106 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 106 A CA 0.000 52.041 52.037 0.006 0.000 0.836 106 A CB 0.000 19.003 19.000 0.005 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486