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_I 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 0.004 0.000 0.831 2 A N 0.335 123.158 122.820 0.005 0.000 1.930 2 A HA 0.105 4.425 4.320 0.000 0.000 0.217 2 A C 0.936 178.527 177.584 0.011 0.000 1.175 2 A CA 1.693 53.734 52.037 0.007 0.000 0.627 2 A CB -0.744 18.258 19.000 0.004 0.000 0.815 2 A HN 1.225 nan 8.150 nan 0.000 0.443 3 N N 0.842 119.549 118.700 0.012 0.000 2.476 3 N HA 0.165 4.905 4.740 0.000 0.000 0.275 3 N C -1.333 174.194 175.510 0.028 0.000 1.190 3 N CA -0.541 52.523 53.050 0.022 0.000 0.977 3 N CB 0.489 38.986 38.487 0.018 0.000 1.200 3 N HN 0.099 nan 8.380 nan 0.000 0.515 4 D N 0.179 120.604 120.400 0.041 0.000 2.360 4 D HA 0.030 4.670 4.640 0.000 0.000 0.242 4 D C 1.098 177.425 176.300 0.044 0.000 1.184 4 D CA -0.182 53.842 54.000 0.040 0.000 0.930 4 D CB 0.895 41.722 40.800 0.045 0.000 1.161 4 D HN 0.492 nan 8.370 nan 0.000 0.447 5 E N 0.116 120.337 120.200 0.035 0.000 2.204 5 E HA -0.042 4.309 4.350 0.000 0.000 0.194 5 E C -0.080 176.548 176.600 0.047 0.000 0.989 5 E CA 0.881 57.301 56.400 0.033 0.000 0.824 5 E CB 0.141 29.855 29.700 0.023 0.000 0.756 5 E HN 0.348 nan 8.360 nan 0.000 0.477 6 N N -0.132 118.602 118.700 0.057 0.000 2.352 6 N HA 0.045 4.785 4.740 0.000 0.000 0.291 6 N C -0.935 174.640 175.510 0.108 0.000 1.040 6 N CA -0.335 52.757 53.050 0.070 0.000 0.864 6 N CB 1.385 39.893 38.487 0.035 0.000 1.440 6 N HN -0.010 nan 8.380 nan 0.000 0.483 7 Y N 1.840 122.140 120.300 -0.000 0.000 2.645 7 Y HA 0.410 4.960 4.550 -0.000 0.000 0.307 7 Y C 0.641 176.541 175.900 -0.000 0.000 1.151 7 Y CA -0.613 57.487 58.100 -0.000 0.000 1.291 7 Y CB -0.405 38.055 38.460 -0.000 0.000 1.135 7 Y HN 0.626 nan 8.280 nan 0.000 0.523 8 A N 0.000 122.784 122.820 -0.059 0.000 2.254 8 A HA 0.000 4.320 4.320 0.000 0.000 0.244 8 A CA 0.000 51.983 52.037 -0.090 0.000 0.836 8 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 8 A HN 0.000 nan 8.150 nan 0.000 0.486