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 1oby_1_Q DATA FIRST_RESID 1 DATA SEQUENCE TNEFYA 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.699 174.700 -0.002 0.000 1.109 1 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 1 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 2 N N 0.563 119.246 118.700 -0.028 0.000 2.741 2 N HA -0.128 4.611 4.740 -0.002 0.000 0.250 2 N C -0.641 174.887 175.510 0.029 0.000 1.115 2 N CA 1.332 54.372 53.050 -0.016 0.000 0.724 2 N CB -0.943 37.582 38.487 0.062 0.000 1.090 2 N HN 0.687 nan 8.380 nan 0.000 0.558 3 E N -0.485 119.703 120.200 -0.021 0.000 2.349 3 E HA 0.554 4.902 4.350 -0.002 0.000 0.265 3 E C -0.100 176.470 176.600 -0.049 0.000 1.064 3 E CA 0.026 56.466 56.400 0.067 0.000 0.886 3 E CB 0.520 30.248 29.700 0.048 0.000 1.036 3 E HN 0.136 nan 8.360 nan 0.000 0.413 4 F N 1.255 121.240 119.950 0.057 0.000 2.508 4 F HA 0.310 4.836 4.527 -0.002 0.000 0.325 4 F C -0.731 175.150 175.800 0.135 0.000 1.090 4 F CA -1.097 56.949 58.000 0.077 0.000 0.945 4 F CB 1.163 40.189 39.000 0.044 0.000 1.156 4 F HN 0.360 nan 8.300 nan 0.000 0.463 5 Y N 2.991 123.374 120.300 0.138 0.000 2.328 5 Y HA 0.778 5.328 4.550 -0.000 0.000 0.337 5 Y C -0.709 175.250 175.900 0.099 0.000 1.008 5 Y CA -1.387 56.763 58.100 0.083 0.000 1.129 5 Y CB 0.669 39.147 38.460 0.031 0.000 1.185 5 Y HN 0.695 nan 8.280 nan 0.000 0.476 6 A N 0.000 122.729 122.820 -0.151 0.000 2.254 6 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 6 A CA 0.000 51.874 52.037 -0.271 0.000 0.836 6 A CB 0.000 18.959 19.000 -0.068 0.000 0.831 6 A HN 0.000 nan 8.150 nan 0.000 0.486