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_P 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 0.348 123.172 122.820 0.006 0.000 1.930 2 A HA 0.097 4.417 4.320 0.000 0.000 0.217 2 A C 0.943 178.534 177.584 0.013 0.000 1.175 2 A CA 1.744 53.786 52.037 0.008 0.000 0.627 2 A CB -0.761 18.242 19.000 0.006 0.000 0.815 2 A HN 1.264 nan 8.150 nan 0.000 0.443 3 N N 0.840 119.548 118.700 0.014 0.000 2.476 3 N HA 0.173 4.913 4.740 0.000 0.000 0.275 3 N C -1.330 174.198 175.510 0.029 0.000 1.190 3 N CA -0.542 52.523 53.050 0.024 0.000 0.977 3 N CB 0.490 38.990 38.487 0.023 0.000 1.200 3 N HN 0.106 nan 8.380 nan 0.000 0.515 4 D N 0.134 120.559 120.400 0.042 0.000 2.360 4 D HA 0.041 4.681 4.640 0.000 0.000 0.242 4 D C 1.079 177.405 176.300 0.045 0.000 1.184 4 D CA -0.222 53.802 54.000 0.040 0.000 0.930 4 D CB 0.929 41.754 40.800 0.043 0.000 1.161 4 D HN 0.494 nan 8.370 nan 0.000 0.447 5 E N 0.126 120.347 120.200 0.035 0.000 2.204 5 E HA -0.045 4.305 4.350 0.000 0.000 0.194 5 E C -0.083 176.544 176.600 0.046 0.000 0.989 5 E CA 0.904 57.324 56.400 0.033 0.000 0.824 5 E CB 0.136 29.850 29.700 0.023 0.000 0.756 5 E HN 0.356 nan 8.360 nan 0.000 0.477 6 N N -0.038 118.696 118.700 0.056 0.000 2.410 6 N HA 0.036 4.776 4.740 0.000 0.000 0.287 6 N C -0.870 174.704 175.510 0.106 0.000 1.044 6 N CA -0.313 52.779 53.050 0.070 0.000 0.881 6 N CB 1.330 39.839 38.487 0.036 0.000 1.405 6 N HN -0.001 nan 8.380 nan 0.000 0.490 7 Y N 2.016 122.316 120.300 -0.000 0.000 2.596 7 Y HA 0.358 4.908 4.550 -0.000 0.000 0.316 7 Y C 0.750 176.650 175.900 -0.000 0.000 1.156 7 Y CA -0.606 57.494 58.100 -0.000 0.000 1.300 7 Y CB -0.484 37.976 38.460 -0.000 0.000 1.130 7 Y HN 0.616 nan 8.280 nan 0.000 0.518 8 A N 0.000 122.791 122.820 -0.048 0.000 2.254 8 A HA 0.000 4.320 4.320 0.000 0.000 0.244 8 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 8 A CB 0.000 18.983 19.000 -0.027 0.000 0.831 8 A HN 0.000 nan 8.150 nan 0.000 0.486