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_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 0.819 123.711 122.820 0.119 0.000 2.302 102 A HA 0.772 5.092 4.320 0.000 0.000 0.285 102 A C 0.505 178.124 177.584 0.058 0.000 1.105 102 A CA 0.222 52.297 52.037 0.064 0.000 0.816 102 A CB 0.311 19.331 19.000 0.034 0.000 1.067 102 A HN 1.563 nan 8.150 nan 0.000 0.489 103 G N 1.901 110.724 108.800 0.038 0.000 2.873 103 G HA2 0.357 4.317 3.960 0.000 0.000 0.507 103 G HA3 0.357 4.317 3.960 0.000 0.000 0.507 103 G C -2.392 172.522 174.900 0.022 0.000 1.440 103 G CA -0.416 44.702 45.100 0.030 0.000 1.016 103 G HN 0.907 nan 8.290 nan 0.000 0.615 104 P HA 0.692 nan 4.420 nan 0.000 0.272 104 P C -0.055 177.251 177.300 0.010 0.000 1.223 104 P CA -0.256 62.850 63.100 0.011 0.000 0.784 104 P CB 1.157 32.862 31.700 0.008 0.000 0.923 105 I N -1.646 118.927 120.570 0.006 0.000 3.617 105 I HA 0.850 5.020 4.170 0.000 0.000 0.283 105 I C 0.168 176.286 176.117 0.003 0.000 1.160 105 I CA -1.412 59.891 61.300 0.004 0.000 1.084 105 I CB 0.093 38.094 38.000 0.001 0.000 1.365 105 I HN 0.750 nan 8.210 nan 0.000 0.494 106 A N 0.000 122.821 122.820 0.001 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.038 52.037 0.001 0.000 0.836 106 A CB 0.000 19.000 19.000 0.001 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486