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 1a1m_1_C DATA FIRST_RESID 1 DATA SEQUENCE TPYDINQML 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.689 174.700 -0.018 0.000 1.109 1 T CA 0.000 62.094 62.100 -0.009 0.000 1.349 1 T CB 0.000 68.870 68.868 0.004 0.000 0.612 2 P HA 0.459 nan 4.420 nan 0.000 0.276 2 P C -0.793 176.540 177.300 0.055 0.000 1.261 2 P CA -0.487 62.584 63.100 -0.048 0.000 0.800 2 P CB 0.252 31.928 31.700 -0.041 0.000 1.066 3 Y N -1.271 119.029 120.300 -0.000 0.000 2.295 3 Y HA 0.440 4.990 4.550 -0.000 0.000 0.331 3 Y C 0.076 175.976 175.900 -0.000 0.000 1.311 3 Y CA -1.741 56.359 58.100 -0.000 0.000 1.430 3 Y CB -0.251 38.209 38.460 -0.000 0.000 1.339 3 Y HN 0.325 nan 8.280 nan 0.000 0.552 4 D N 1.587 122.103 120.400 0.193 0.000 2.945 4 D HA 0.175 4.815 4.640 -0.000 0.000 0.366 4 D C -0.656 175.610 176.300 -0.057 0.000 1.352 4 D CA -0.226 53.814 54.000 0.067 0.000 0.810 4 D CB -0.407 40.424 40.800 0.050 0.000 1.170 4 D HN 0.585 nan 8.370 nan 0.000 0.461 5 I N -2.185 118.252 120.570 -0.223 0.000 2.924 5 I HA 0.544 4.714 4.170 -0.000 0.000 0.316 5 I C -0.329 175.672 176.117 -0.193 0.000 1.014 5 I CA -0.649 60.497 61.300 -0.256 0.000 1.106 5 I CB 1.381 39.141 38.000 -0.400 0.000 1.311 5 I HN -0.172 nan 8.210 nan 0.000 0.502 6 N N 2.873 121.491 118.700 -0.137 0.000 2.411 6 N HA 0.150 4.890 4.740 -0.000 0.000 0.259 6 N C -0.320 175.134 175.510 -0.093 0.000 1.103 6 N CA 0.037 53.035 53.050 -0.087 0.000 0.954 6 N CB 0.772 39.225 38.487 -0.056 0.000 1.085 6 N HN 0.560 nan 8.380 nan 0.000 0.485 7 Q N 2.490 122.252 119.800 -0.063 0.000 2.237 7 Q HA 0.189 4.529 4.340 -0.000 0.000 0.252 7 Q C 0.107 176.100 176.000 -0.012 0.000 0.877 7 Q CA -0.124 55.658 55.803 -0.035 0.000 1.011 7 Q CB 0.340 29.084 28.738 0.009 0.000 1.118 7 Q HN 0.531 nan 8.270 nan 0.000 0.458 8 M N 1.498 121.087 119.600 -0.018 0.000 2.184 8 M HA 0.114 4.594 4.480 -0.000 0.000 0.351 8 M C -0.775 175.521 176.300 -0.008 0.000 1.395 8 M CA -0.442 54.853 55.300 -0.009 0.000 1.117 8 M CB 0.423 33.016 32.600 -0.011 0.000 1.708 8 M HN 0.136 nan 8.290 nan 0.000 0.468 9 L N 0.000 121.222 121.223 -0.002 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 9 L CB 0.000 42.061 42.059 0.004 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502