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_J 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 2.705 125.597 122.820 0.120 0.000 2.269 102 A HA 0.935 5.255 4.320 -0.000 0.000 0.327 102 A C 0.366 178.023 177.584 0.121 0.000 1.112 102 A CA -0.152 51.940 52.037 0.091 0.000 0.865 102 A CB 1.016 20.033 19.000 0.027 0.000 1.227 102 A HN 1.423 nan 8.150 nan 0.000 0.498 103 G N 0.157 108.998 108.800 0.068 0.000 2.592 103 G HA2 0.337 4.297 3.960 -0.000 0.000 0.685 103 G HA3 0.337 4.297 3.960 -0.000 0.000 0.685 103 G C -2.427 172.494 174.900 0.036 0.000 1.278 103 G CA -0.350 44.783 45.100 0.055 0.000 0.822 103 G HN 1.021 nan 8.290 nan 0.000 0.652 104 P HA 0.690 nan 4.420 nan 0.000 0.274 104 P C 0.355 177.661 177.300 0.009 0.000 1.237 104 P CA -0.426 62.682 63.100 0.014 0.000 0.793 104 P CB 0.954 32.661 31.700 0.012 0.000 0.977 105 I N -2.871 117.701 120.570 0.004 0.000 3.133 105 I HA 0.825 4.995 4.170 -0.000 0.000 0.311 105 I C -0.243 175.873 176.117 -0.001 0.000 1.072 105 I CA -1.219 60.080 61.300 -0.001 0.000 1.015 105 I CB 1.427 39.424 38.000 -0.006 0.000 1.233 105 I HN 0.751 nan 8.210 nan 0.000 0.473 106 A N 0.000 122.818 122.820 -0.004 0.000 2.254 106 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 106 A CA 0.000 52.035 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