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 3ifl_1_P DATA FIRST_RESID 1 DATA SEQUENCE DAEFRHD 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.321 176.300 0.035 0.000 2.045 1 D CA 0.000 54.016 54.000 0.026 0.000 0.868 1 D CB 0.000 40.813 40.800 0.022 0.000 0.688 2 A N 0.662 123.506 122.820 0.039 0.000 2.545 2 A HA 0.314 4.629 4.320 -0.007 0.000 0.253 2 A C 0.500 178.131 177.584 0.077 0.000 1.074 2 A CA 0.309 52.377 52.037 0.052 0.000 0.760 2 A CB 0.200 19.231 19.000 0.052 0.000 1.005 2 A HN 0.286 nan 8.150 nan 0.000 0.506 3 E N 1.234 121.484 120.200 0.084 0.000 2.313 3 E HA 0.338 4.684 4.350 -0.007 0.000 0.272 3 E C -0.621 176.082 176.600 0.172 0.000 1.038 3 E CA -0.269 56.205 56.400 0.125 0.000 0.863 3 E CB 1.170 30.930 29.700 0.099 0.000 1.060 3 E HN 0.652 nan 8.360 nan 0.000 0.402 4 F N 1.719 121.702 119.950 0.055 0.000 2.380 4 F HA 0.203 4.723 4.527 -0.010 0.000 0.325 4 F C 0.699 176.461 175.800 -0.063 0.000 1.136 4 F CA -0.570 57.421 58.000 -0.015 0.000 1.171 4 F CB 0.760 39.747 39.000 -0.023 0.000 1.230 4 F HN 0.289 nan 8.300 nan 0.000 0.554 5 R N 3.473 123.337 120.500 -1.059 0.000 2.390 5 R HA 0.154 4.489 4.340 -0.007 0.000 0.291 5 R C -0.630 175.117 176.300 -0.923 0.000 1.070 5 R CA -0.205 55.434 56.100 -0.768 0.000 1.014 5 R CB 0.261 30.164 30.300 -0.661 0.000 1.007 5 R HN 0.795 nan 8.270 nan 0.000 0.466 6 H N 1.625 120.559 119.070 -0.227 0.000 2.865 6 H HA 0.222 4.780 4.556 0.004 0.000 0.247 6 H C -0.692 174.587 175.328 -0.080 0.000 1.181 6 H CA 0.570 56.547 56.048 -0.118 0.000 0.975 6 H CB 0.784 30.523 29.762 -0.038 0.000 1.899 6 H HN 0.835 nan 8.280 nan 0.000 0.651 7 D N 0.000 120.377 120.400 -0.038 0.000 6.856 7 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 7 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 7 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 7 D HN 0.000 nan 8.370 nan 0.000 0.683