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 2ffu_1_P DATA FIRST_RESID 5 DATA SEQUENCE STTPAPTTK 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 5 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 5 S C 0.000 174.600 174.600 -0.000 0.000 1.055 5 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 5 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 6 T N 0.186 114.740 114.554 -0.000 0.000 2.778 6 T HA 0.599 4.949 4.350 -0.000 0.000 0.293 6 T C -0.632 174.068 174.700 -0.000 0.000 1.144 6 T CA -0.515 61.585 62.100 -0.000 0.000 1.010 6 T CB 1.417 70.285 68.868 -0.000 0.000 1.325 6 T HN -0.127 8.113 8.240 -0.000 0.000 0.515 7 T N 3.961 118.515 114.554 -0.000 0.000 2.799 7 T HA 0.401 4.751 4.350 -0.000 0.000 0.296 7 T C -1.858 172.842 174.700 -0.000 0.000 0.947 7 T CA -0.469 61.631 62.100 -0.000 0.000 1.141 7 T CB 0.040 68.908 68.868 -0.000 0.000 0.891 7 T HN 0.605 8.845 8.240 -0.000 0.000 0.533 8 P HA 0.422 4.842 4.420 -0.000 0.000 0.274 8 P C -0.811 176.489 177.300 -0.000 0.000 1.231 8 P CA -0.669 62.431 63.100 -0.000 0.000 0.790 8 P CB 0.693 32.393 31.700 -0.000 0.000 0.951 9 A N 4.106 126.926 122.820 -0.000 0.000 2.388 9 A HA 0.505 4.825 4.320 -0.000 0.000 0.257 9 A C -1.476 176.108 177.584 -0.000 0.000 1.095 9 A CA -0.933 51.104 52.037 -0.000 0.000 0.791 9 A CB -0.989 18.011 19.000 -0.000 0.000 1.029 9 A HN 0.533 8.683 8.150 -0.000 0.000 0.489 10 P HA 0.279 4.699 4.420 -0.000 0.000 0.276 10 P C -0.295 177.005 177.300 -0.000 0.000 1.244 10 P CA -0.249 62.851 63.100 -0.000 0.000 0.801 10 P CB 0.412 32.112 31.700 -0.000 0.000 1.006 11 T N 1.479 116.033 114.554 -0.000 0.000 2.940 11 T HA 0.206 4.556 4.350 -0.000 0.000 0.309 11 T C 0.736 175.436 174.700 -0.000 0.000 1.056 11 T CA 0.150 62.250 62.100 -0.000 0.000 1.137 11 T CB -0.150 68.718 68.868 -0.000 0.000 0.976 11 T HN 0.596 8.836 8.240 -0.000 0.000 0.547 12 T N 1.215 115.769 114.554 -0.000 0.000 2.874 12 T HA 0.410 4.760 4.350 -0.000 0.000 0.281 12 T C 0.606 175.306 174.700 -0.000 0.000 0.994 12 T CA -1.304 60.796 62.100 -0.000 0.000 1.015 12 T CB 0.695 69.563 68.868 -0.000 0.000 1.028 12 T HN 0.594 8.834 8.240 -0.000 0.000 0.523 13 K N 0.000 120.400 120.400 -0.000 0.000 2.780 13 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 13 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 13 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 13 K HN 0.000 8.250 8.250 -0.000 0.000 0.543