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 1kj7_1_P DATA FIRST_RESID 2 DATA SEQUENCE ATIMMQRG 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 2 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 2 A C 0.000 177.584 177.584 -0.000 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 T N 0.811 115.365 114.554 -0.000 0.000 2.771 3 T HA 0.683 5.033 4.350 -0.000 0.000 0.281 3 T C -0.199 174.501 174.700 -0.000 0.000 0.982 3 T CA -0.649 61.451 62.100 -0.000 0.000 0.978 3 T CB 0.846 69.714 68.868 -0.000 0.000 0.930 3 T HN 0.549 8.789 8.240 -0.000 0.000 0.447 4 I N 4.610 125.180 120.570 -0.000 0.000 2.337 4 I HA 0.245 4.415 4.170 -0.000 0.000 0.285 4 I C 0.449 176.566 176.117 -0.000 0.000 1.041 4 I CA -1.035 60.266 61.300 -0.000 0.000 1.199 4 I CB 0.803 38.803 38.000 -0.000 0.000 1.370 4 I HN 0.662 8.872 8.210 -0.000 0.000 0.470 5 M N 5.591 125.191 119.600 -0.000 0.000 3.092 5 M HA 0.194 4.674 4.480 -0.000 0.000 0.228 5 M C 0.333 176.633 176.300 -0.000 0.000 1.301 5 M CA -0.095 55.205 55.300 -0.000 0.000 1.216 5 M CB -0.567 32.033 32.600 -0.000 0.000 1.356 5 M HN 0.501 8.791 8.290 -0.000 0.000 0.463 6 M N 1.997 121.597 119.600 -0.000 0.000 2.239 6 M HA 0.100 4.580 4.480 -0.000 0.000 0.348 6 M C -0.424 175.876 176.300 -0.000 0.000 1.239 6 M CA 0.898 56.198 55.300 -0.000 0.000 1.114 6 M CB 0.654 33.254 32.600 -0.000 0.000 1.641 6 M HN 0.383 8.673 8.290 -0.000 0.000 0.453 7 Q N 5.513 125.313 119.800 -0.000 0.000 2.271 7 Q HA 0.381 4.721 4.340 -0.000 0.000 0.268 7 Q C -1.843 174.157 176.000 -0.000 0.000 1.021 7 Q CA -0.442 55.361 55.803 -0.000 0.000 0.802 7 Q CB 1.954 30.692 28.738 -0.000 0.000 1.282 7 Q HN 0.854 9.124 8.270 -0.000 0.000 0.431 8 R N 1.516 122.016 120.500 -0.000 0.000 2.445 8 R HA 0.537 4.877 4.340 -0.000 0.000 0.308 8 R C 0.278 176.578 176.300 -0.000 0.000 0.961 8 R CA -0.186 55.914 56.100 -0.000 0.000 0.862 8 R CB 1.658 31.958 30.300 -0.000 0.000 1.144 8 R HN 0.835 9.105 8.270 -0.000 0.000 0.447 9 G N 0.000 108.800 108.800 -0.000 0.000 5.446 9 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 9 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 9 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 9 G HN 0.000 8.290 8.290 -0.000 0.000 0.925