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 1ox9_1_J DATA FIRST_RESID 1 DATA SEQUENCE AANDENYA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 A N 0.470 123.294 122.820 0.006 0.000 1.930 2 A HA 0.087 4.407 4.320 0.000 0.000 0.217 2 A C 0.956 178.548 177.584 0.013 0.000 1.175 2 A CA 1.726 53.768 52.037 0.008 0.000 0.627 2 A CB -0.743 18.260 19.000 0.006 0.000 0.815 2 A HN 1.275 nan 8.150 nan 0.000 0.443 3 N N 0.823 119.531 118.700 0.014 0.000 2.476 3 N HA 0.158 4.898 4.740 0.000 0.000 0.275 3 N C -1.336 174.191 175.510 0.029 0.000 1.190 3 N CA -0.527 52.538 53.050 0.024 0.000 0.977 3 N CB 0.528 39.029 38.487 0.022 0.000 1.200 3 N HN 0.103 nan 8.380 nan 0.000 0.515 4 D N 0.206 120.631 120.400 0.042 0.000 2.360 4 D HA 0.033 4.673 4.640 0.000 0.000 0.242 4 D C 1.083 177.410 176.300 0.045 0.000 1.184 4 D CA -0.194 53.831 54.000 0.041 0.000 0.930 4 D CB 0.882 41.708 40.800 0.044 0.000 1.161 4 D HN 0.498 nan 8.370 nan 0.000 0.447 5 E N 0.124 120.346 120.200 0.035 0.000 2.204 5 E HA -0.039 4.311 4.350 0.000 0.000 0.194 5 E C -0.088 176.540 176.600 0.047 0.000 0.989 5 E CA 0.898 57.318 56.400 0.034 0.000 0.824 5 E CB 0.139 29.852 29.700 0.023 0.000 0.756 5 E HN 0.353 nan 8.360 nan 0.000 0.477 6 N N -0.150 118.584 118.700 0.057 0.000 2.352 6 N HA 0.037 4.777 4.740 0.000 0.000 0.291 6 N C -0.870 174.705 175.510 0.108 0.000 1.040 6 N CA -0.322 52.770 53.050 0.072 0.000 0.864 6 N CB 1.360 39.870 38.487 0.037 0.000 1.440 6 N HN -0.012 nan 8.380 nan 0.000 0.483 7 Y N 1.902 122.202 120.300 -0.000 0.000 2.537 7 Y HA 0.372 4.922 4.550 -0.000 0.000 0.303 7 Y C 0.797 176.697 175.900 -0.000 0.000 1.176 7 Y CA -0.570 57.530 58.100 -0.000 0.000 1.273 7 Y CB -0.399 38.061 38.460 -0.000 0.000 1.110 7 Y HN 0.632 nan 8.280 nan 0.000 0.518 8 A N 0.000 122.796 122.820 -0.040 0.000 2.254 8 A HA 0.000 4.320 4.320 0.000 0.000 0.244 8 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 8 A CB 0.000 18.985 19.000 -0.024 0.000 0.831 8 A HN 0.000 nan 8.150 nan 0.000 0.486