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_O 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 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.039 52.037 0.004 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 A N 0.497 123.319 122.820 0.004 0.000 1.933 2 A HA 0.059 4.379 4.320 0.000 0.000 0.218 2 A C 0.984 178.574 177.584 0.009 0.000 1.175 2 A CA 1.781 53.821 52.037 0.005 0.000 0.628 2 A CB -0.801 18.201 19.000 0.003 0.000 0.814 2 A HN 1.255 nan 8.150 nan 0.000 0.444 3 N N 0.754 119.460 118.700 0.010 0.000 2.476 3 N HA 0.161 4.901 4.740 0.000 0.000 0.275 3 N C -1.307 174.218 175.510 0.025 0.000 1.190 3 N CA -0.513 52.548 53.050 0.018 0.000 0.977 3 N CB 0.473 38.967 38.487 0.012 0.000 1.200 3 N HN 0.120 nan 8.380 nan 0.000 0.515 4 D N 0.103 120.526 120.400 0.039 0.000 2.358 4 D HA 0.048 4.688 4.640 0.000 0.000 0.244 4 D C 1.094 177.420 176.300 0.043 0.000 1.163 4 D CA -0.232 53.791 54.000 0.040 0.000 0.945 4 D CB 0.919 41.746 40.800 0.046 0.000 1.152 4 D HN 0.488 nan 8.370 nan 0.000 0.451 5 E N 0.118 120.339 120.200 0.035 0.000 2.204 5 E HA -0.041 4.309 4.350 0.000 0.000 0.194 5 E C -0.077 176.551 176.600 0.047 0.000 0.989 5 E CA 0.900 57.320 56.400 0.033 0.000 0.824 5 E CB 0.148 29.862 29.700 0.023 0.000 0.756 5 E HN 0.353 nan 8.360 nan 0.000 0.477 6 N N -0.120 118.614 118.700 0.058 0.000 2.352 6 N HA 0.045 4.785 4.740 0.000 0.000 0.291 6 N C -0.939 174.640 175.510 0.116 0.000 1.040 6 N CA -0.343 52.751 53.050 0.073 0.000 0.864 6 N CB 1.407 39.916 38.487 0.038 0.000 1.440 6 N HN -0.010 nan 8.380 nan 0.000 0.483 7 Y N 1.860 122.160 120.300 -0.000 0.000 2.718 7 Y HA 0.416 4.966 4.550 -0.000 0.000 0.322 7 Y C 0.595 176.495 175.900 -0.000 0.000 1.122 7 Y CA -0.674 57.426 58.100 -0.000 0.000 1.348 7 Y CB -0.472 37.988 38.460 -0.000 0.000 1.174 7 Y HN 0.625 nan 8.280 nan 0.000 0.523 8 A N 0.000 122.783 122.820 -0.061 0.000 2.254 8 A HA 0.000 4.320 4.320 0.000 0.000 0.244 8 A CA 0.000 51.978 52.037 -0.098 0.000 0.836 8 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 8 A HN 0.000 nan 8.150 nan 0.000 0.486