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_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 0.558 123.508 122.820 0.216 0.000 2.325 102 A HA 0.922 5.241 4.320 -0.002 0.000 0.333 102 A C 0.609 178.217 177.584 0.039 0.000 1.155 102 A CA -0.315 51.769 52.037 0.078 0.000 0.814 102 A CB 1.008 20.063 19.000 0.092 0.000 1.206 102 A HN 1.398 nan 8.150 nan 0.000 0.482 103 G N 1.534 110.339 108.800 0.009 0.000 2.329 103 G HA2 0.439 4.398 3.960 -0.002 0.000 0.308 103 G HA3 0.439 4.398 3.960 -0.002 0.000 0.308 103 G C -3.040 171.857 174.900 -0.004 0.000 1.587 103 G CA -0.452 44.652 45.100 0.007 0.000 0.978 103 G HN 0.886 nan 8.290 nan 0.000 0.685 104 P HA 0.766 nan 4.420 nan 0.000 0.279 104 P C 0.126 177.424 177.300 -0.004 0.000 1.252 104 P CA -0.582 62.514 63.100 -0.006 0.000 0.811 104 P CB 1.619 33.316 31.700 -0.004 0.000 1.035 105 I N -2.521 118.046 120.570 -0.005 0.000 3.595 105 I HA 0.818 4.987 4.170 -0.002 0.000 0.289 105 I C -0.262 175.853 176.117 -0.003 0.000 1.145 105 I CA -1.179 60.119 61.300 -0.003 0.000 1.071 105 I CB 1.209 39.206 38.000 -0.004 0.000 1.364 105 I HN 0.702 nan 8.210 nan 0.000 0.486 106 A N 0.000 122.819 122.820 -0.002 0.000 2.254 106 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 106 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 106 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486