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 3ifn_1_P DATA FIRST_RESID 2 DATA SEQUENCE AEFRHD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.634 177.584 0.083 0.000 1.274 2 A CA 0.000 52.070 52.037 0.055 0.000 0.836 2 A CB 0.000 19.032 19.000 0.054 0.000 0.831 3 E N 1.338 121.592 120.200 0.091 0.000 2.266 3 E HA 0.469 4.819 4.350 0.000 0.000 0.277 3 E C -0.685 176.027 176.600 0.186 0.000 1.018 3 E CA -0.399 56.080 56.400 0.133 0.000 0.840 3 E CB 1.576 31.338 29.700 0.103 0.000 1.082 3 E HN 0.580 nan 8.360 nan 0.000 0.395 4 F N 1.856 121.844 119.950 0.064 0.000 2.378 4 F HA 0.203 4.730 4.527 0.000 0.000 0.319 4 F C 0.792 176.559 175.800 -0.055 0.000 1.155 4 F CA -0.615 57.383 58.000 -0.003 0.000 1.157 4 F CB 0.754 39.750 39.000 -0.007 0.000 1.252 4 F HN 0.269 nan 8.300 nan 0.000 0.550 5 R N 3.464 123.334 120.500 -1.050 0.000 2.347 5 R HA 0.128 4.468 4.340 0.000 0.000 0.304 5 R C -1.358 174.429 176.300 -0.854 0.000 1.072 5 R CA -0.066 55.571 56.100 -0.772 0.000 0.980 5 R CB -0.023 29.824 30.300 -0.755 0.000 0.986 5 R HN 0.689 nan 8.270 nan 0.000 0.448 6 H N 3.619 122.578 119.070 -0.185 0.000 2.538 6 H HA 0.145 4.701 4.556 -0.000 0.000 0.239 6 H C -0.855 174.433 175.328 -0.065 0.000 1.401 6 H CA -0.707 55.287 56.048 -0.091 0.000 1.499 6 H CB 0.657 30.407 29.762 -0.020 0.000 1.624 6 H HN 0.619 nan 8.280 nan 0.000 0.524 7 D N 0.000 120.394 120.400 -0.010 0.000 6.856 7 D HA 0.000 4.640 4.640 0.000 0.000 0.175 7 D CA 0.000 53.995 54.000 -0.007 0.000 0.868 7 D CB 0.000 40.776 40.800 -0.039 0.000 0.688 7 D HN 0.000 nan 8.370 nan 0.000 0.683