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 2ipu_1_P DATA FIRST_RESID 2 DATA SEQUENCE AEFRHDS 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 0.000 177.633 177.584 0.082 0.000 1.274 2 A CA 0.000 52.069 52.037 0.053 0.000 0.836 2 A CB 0.000 19.022 19.000 0.036 0.000 0.831 3 E N -0.085 120.165 120.200 0.084 0.000 2.398 3 E HA 0.358 4.707 4.350 -0.001 0.000 0.263 3 E C -0.897 175.803 176.600 0.168 0.000 1.046 3 E CA -0.127 56.353 56.400 0.133 0.000 0.908 3 E CB 0.512 30.284 29.700 0.119 0.000 0.963 3 E HN 0.392 nan 8.360 nan 0.000 0.431 4 F N 2.060 122.043 119.950 0.055 0.000 2.444 4 F HA 0.072 4.599 4.527 -0.001 0.000 0.331 4 F C 0.872 176.583 175.800 -0.148 0.000 1.167 4 F CA -0.188 57.788 58.000 -0.040 0.000 1.262 4 F CB 0.585 39.568 39.000 -0.028 0.000 1.196 4 F HN 0.284 nan 8.300 nan 0.000 0.583 5 R N 4.457 124.428 120.500 -0.882 0.000 2.421 5 R HA 0.142 4.482 4.340 -0.001 0.000 0.305 5 R C -1.425 174.453 176.300 -0.704 0.000 1.039 5 R CA 0.150 55.868 56.100 -0.638 0.000 1.003 5 R CB -0.238 29.677 30.300 -0.643 0.000 0.959 5 R HN 0.644 nan 8.270 nan 0.000 0.427 6 H N 2.650 121.670 119.070 -0.084 0.000 2.947 6 H HA 0.130 4.686 4.556 0.000 0.000 0.354 6 H C -0.956 174.358 175.328 -0.023 0.000 1.085 6 H CA -0.905 55.129 56.048 -0.022 0.000 1.253 6 H CB 1.651 31.432 29.762 0.033 0.000 1.757 6 H HN 0.613 nan 8.280 nan 0.000 0.523 7 D N 1.342 121.796 120.400 0.091 0.000 2.382 7 D HA 0.057 4.697 4.640 -0.001 0.000 0.240 7 D C 0.771 177.101 176.300 0.050 0.000 1.146 7 D CA 0.076 54.103 54.000 0.045 0.000 0.897 7 D CB 0.940 41.754 40.800 0.023 0.000 1.197 7 D HN 0.532 nan 8.370 nan 0.000 0.432 8 S N 0.000 115.718 115.700 0.029 0.000 2.498 8 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 8 S CA 0.000 58.214 58.200 0.023 0.000 1.107 8 S CB 0.000 63.209 63.200 0.014 0.000 0.593 8 S HN 0.000 nan 8.310 nan 0.000 0.517