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 3e4z_1_C DATA FIRST_RESID 1 DATA SEQUENCE AYRXXXXXXX XXLVDTLQ 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 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 Y N -0.287 120.013 120.300 -0.000 0.000 2.319 2 Y HA 0.955 5.505 4.550 -0.000 0.000 0.328 2 Y C 0.962 176.862 175.900 -0.000 0.000 1.133 2 Y CA 0.836 58.936 58.100 -0.000 0.000 1.265 2 Y CB -0.207 38.253 38.460 -0.000 0.000 1.218 2 Y HN 3.016 11.296 8.280 -0.000 0.000 0.508 14 V N -1.335 118.579 119.914 -0.000 0.000 2.815 14 V HA 0.783 4.903 4.120 -0.000 0.000 0.314 14 V C -0.411 175.683 176.094 -0.000 0.000 1.064 14 V CA -0.592 61.708 62.300 -0.000 0.000 0.952 14 V CB 2.705 34.528 31.823 -0.000 0.000 1.020 14 V HN 0.672 8.862 8.190 -0.000 0.000 0.439 15 D N 3.083 123.483 120.400 -0.000 0.000 2.280 15 D HA 0.448 5.088 4.640 -0.000 0.000 0.236 15 D C 0.545 176.845 176.300 -0.000 0.000 1.082 15 D CA 0.074 54.074 54.000 -0.000 0.000 0.834 15 D CB 2.140 42.940 40.800 -0.000 0.000 1.100 15 D HN 0.971 9.341 8.370 -0.000 0.000 0.486 16 T N -0.529 114.025 114.554 -0.000 0.000 2.924 16 T HA 0.410 4.760 4.350 -0.000 0.000 0.301 16 T C 0.839 175.539 174.700 -0.000 0.000 1.120 16 T CA -0.354 61.746 62.100 -0.000 0.000 0.940 16 T CB 0.943 69.811 68.868 -0.000 0.000 1.591 16 T HN 0.234 8.474 8.240 -0.000 0.000 0.578 17 L N -1.149 120.074 121.223 -0.000 0.000 3.223 17 L HA 0.540 4.880 4.340 -0.000 0.000 0.168 17 L C 0.561 177.431 176.870 -0.000 0.000 1.239 17 L CA -0.042 54.798 54.840 -0.000 0.000 0.856 17 L CB 0.396 42.455 42.059 -0.000 0.000 1.415 17 L HN 0.755 8.985 8.230 -0.000 0.000 0.562 18 Q N 0.000 119.800 119.800 -0.000 0.000 0.000 18 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 18 Q CA 0.000 55.803 55.803 -0.000 0.000 0.000 18 Q CB 0.000 28.738 28.738 -0.000 0.000 0.000 18 Q HN 0.000 8.270 8.270 -0.000 0.000 0.000