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_D 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 -0.051 120.249 120.300 -0.000 0.000 2.319 2 Y HA 0.714 5.264 4.550 -0.000 0.000 0.328 2 Y C 0.910 176.810 175.900 -0.000 0.000 1.133 2 Y CA 0.439 58.539 58.100 -0.000 0.000 1.265 2 Y CB -0.329 38.131 38.460 -0.000 0.000 1.218 2 Y HN 2.071 10.351 8.280 -0.000 0.000 0.508 14 V N 1.412 121.326 119.914 -0.000 0.000 2.628 14 V HA 0.455 4.575 4.120 -0.000 0.000 0.306 14 V C -0.853 175.241 176.094 -0.000 0.000 1.045 14 V CA -0.568 61.732 62.300 -0.000 0.000 0.905 14 V CB 2.351 34.174 31.823 -0.000 0.000 0.997 14 V HN 0.596 8.786 8.190 -0.000 0.000 0.436 15 D N 2.806 123.206 120.400 -0.000 0.000 2.274 15 D HA 0.368 5.008 4.640 -0.000 0.000 0.239 15 D C -0.146 176.154 176.300 -0.000 0.000 1.104 15 D CA 0.029 54.029 54.000 -0.000 0.000 0.840 15 D CB 1.946 42.746 40.800 -0.000 0.000 1.100 15 D HN 0.426 8.796 8.370 -0.000 0.000 0.477 16 T N 2.006 116.560 114.554 -0.000 0.000 2.945 16 T HA 0.148 4.498 4.350 -0.000 0.000 0.286 16 T C 1.304 176.004 174.700 -0.000 0.000 1.025 16 T CA -0.691 61.409 62.100 -0.000 0.000 1.039 16 T CB 1.874 70.742 68.868 -0.000 0.000 1.068 16 T HN 0.188 8.428 8.240 -0.000 0.000 0.497 17 L N 0.810 122.033 121.223 -0.000 0.000 2.068 17 L HA 0.192 4.532 4.340 -0.000 0.000 0.204 17 L C 0.646 177.516 176.870 -0.000 0.000 1.076 17 L CA 1.760 56.600 54.840 -0.000 0.000 0.753 17 L CB -0.204 41.855 42.059 -0.000 0.000 0.910 17 L HN 0.687 8.917 8.230 -0.000 0.000 0.439 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