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 1nan_1_Q DATA FIRST_RESID 1 DATA SEQUENCE INFDFNTI 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.155 176.117 0.063 0.000 1.063 1 I CA 0.000 61.325 61.300 0.042 0.000 1.566 1 I CB 0.000 38.019 38.000 0.031 0.000 1.214 2 N N 1.742 120.490 118.700 0.080 0.000 2.379 2 N HA 0.452 5.192 4.740 0.000 0.000 0.260 2 N C -1.133 174.456 175.510 0.131 0.000 1.254 2 N CA -0.278 52.849 53.050 0.128 0.000 0.958 2 N CB 0.736 39.323 38.487 0.167 0.000 1.208 2 N HN 0.579 nan 8.380 nan 0.000 0.532 3 F N 0.427 120.330 119.950 -0.079 0.000 2.389 3 F HA 0.221 4.749 4.527 0.000 0.000 0.337 3 F C 0.174 175.806 175.800 -0.280 0.000 1.112 3 F CA -0.672 57.153 58.000 -0.292 0.000 1.192 3 F CB 0.485 39.106 39.000 -0.632 0.000 1.185 3 F HN 0.429 nan 8.300 nan 0.000 0.552 4 D N 4.323 124.139 120.400 -0.974 0.000 2.339 4 D HA 0.209 4.849 4.640 0.000 0.000 0.241 4 D C -1.074 174.602 176.300 -1.041 0.000 1.183 4 D CA 0.262 53.819 54.000 -0.739 0.000 0.859 4 D CB 0.149 40.597 40.800 -0.587 0.000 1.067 4 D HN 0.202 nan 8.370 nan 0.000 0.484 5 F N 2.665 122.418 119.950 -0.328 0.000 2.394 5 F HA 0.358 4.885 4.527 0.000 0.000 0.340 5 F C 1.055 176.799 175.800 -0.093 0.000 1.105 5 F CA -0.925 57.001 58.000 -0.123 0.000 1.124 5 F CB 0.862 39.890 39.000 0.047 0.000 1.145 5 F HN 0.241 nan 8.300 nan 0.000 0.505 6 N N 0.063 118.836 118.700 0.122 0.000 2.514 6 N HA 0.390 5.130 4.740 0.000 0.000 0.299 6 N C 0.053 175.650 175.510 0.146 0.000 1.292 6 N CA -0.460 52.648 53.050 0.096 0.000 0.963 6 N CB 0.222 38.744 38.487 0.059 0.000 1.124 6 N HN 0.581 nan 8.380 nan 0.000 0.580 7 T N -1.983 112.627 114.554 0.093 0.000 2.880 7 T HA 0.605 4.955 4.350 0.000 0.000 0.279 7 T C 0.892 175.638 174.700 0.078 0.000 0.990 7 T CA -0.634 61.512 62.100 0.077 0.000 0.938 7 T CB 0.546 69.441 68.868 0.045 0.000 1.206 7 T HN 0.233 nan 8.240 nan 0.000 0.573 8 I N 0.000 120.603 120.570 0.055 0.000 2.984 8 I HA 0.000 4.170 4.170 0.000 0.000 0.288 8 I CA 0.000 61.328 61.300 0.048 0.000 1.566 8 I CB 0.000 38.020 38.000 0.034 0.000 1.214 8 I HN 0.000 nan 8.210 nan 0.000 0.494