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 1cmi_1_D DATA FIRST_RESID 2 DATA SEQUENCE AEMKDTGIQV DR 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 E N -0.426 119.774 120.200 -0.000 0.000 7.481 3 E HA -0.014 4.336 4.350 -0.000 0.000 0.194 3 E C -1.113 175.487 176.600 -0.000 0.000 0.897 3 E CA -0.045 56.355 56.400 -0.000 0.000 1.689 3 E CB -0.845 28.855 29.700 -0.000 0.000 0.894 3 E HN 0.521 8.881 8.360 -0.000 0.000 0.265 4 M N 2.649 122.249 119.600 -0.000 0.000 2.494 4 M HA 0.603 5.083 4.480 -0.000 0.000 0.300 4 M C 0.032 176.332 176.300 -0.000 0.000 1.189 4 M CA -0.232 55.068 55.300 -0.000 0.000 0.982 4 M CB 1.247 33.847 32.600 -0.000 0.000 1.534 4 M HN 0.485 8.775 8.290 -0.000 0.000 0.488 5 K N 0.652 121.052 120.400 -0.000 0.000 2.557 5 K HA 0.326 4.646 4.320 -0.000 0.000 0.257 5 K C -1.988 174.612 176.600 -0.000 0.000 0.933 5 K CA -0.537 55.750 56.287 -0.000 0.000 0.820 5 K CB 1.687 34.187 32.500 -0.000 0.000 1.330 5 K HN 0.520 8.770 8.250 -0.000 0.000 0.432 6 D N 2.348 122.748 120.400 -0.000 0.000 2.249 6 D HA 0.331 4.971 4.640 -0.000 0.000 0.246 6 D C -0.822 175.478 176.300 -0.000 0.000 1.114 6 D CA 0.160 54.160 54.000 -0.000 0.000 0.854 6 D CB 1.930 42.730 40.800 -0.000 0.000 1.132 6 D HN 0.389 8.759 8.370 -0.000 0.000 0.461 7 T N 0.516 115.070 114.554 -0.000 0.000 2.900 7 T HA 0.773 5.123 4.350 -0.000 0.000 0.295 7 T C 0.025 174.725 174.700 -0.000 0.000 1.044 7 T CA -0.933 61.166 62.100 -0.000 0.000 0.995 7 T CB 2.039 70.907 68.868 -0.000 0.000 1.072 7 T HN 0.339 8.579 8.240 -0.000 0.000 0.473 8 G N 1.216 110.016 108.800 -0.000 0.000 2.524 8 G HA2 0.812 4.772 3.960 -0.000 0.000 0.310 8 G HA3 0.812 4.772 3.960 -0.000 0.000 0.310 8 G C -1.108 173.792 174.900 -0.000 0.000 1.279 8 G CA -0.899 44.201 45.100 -0.000 0.000 0.974 8 G HN 0.970 9.260 8.290 -0.000 0.000 0.484 9 I N -1.626 118.944 120.570 -0.000 0.000 2.894 9 I HA 0.825 4.995 4.170 -0.000 0.000 0.302 9 I C -1.500 174.617 176.117 -0.000 0.000 1.188 9 I CA -1.318 59.982 61.300 -0.000 0.000 1.014 9 I CB 2.718 40.718 38.000 -0.000 0.000 1.242 9 I HN 0.421 8.631 8.210 -0.000 0.000 0.430 10 Q N 3.686 123.486 119.800 -0.000 0.000 2.325 10 Q HA 0.651 4.991 4.340 -0.000 0.000 0.270 10 Q C -2.039 173.961 176.000 -0.000 0.000 1.020 10 Q CA -0.607 55.196 55.803 -0.000 0.000 0.785 10 Q CB 2.171 30.909 28.738 -0.000 0.000 1.259 10 Q HN 0.672 8.942 8.270 -0.000 0.000 0.452 11 V N 4.411 124.325 119.914 -0.000 0.000 2.378 11 V HA 0.444 4.564 4.120 -0.000 0.000 0.288 11 V C -0.828 175.266 176.094 -0.000 0.000 1.016 11 V CA -0.661 61.639 62.300 -0.000 0.000 0.840 11 V CB 1.784 33.607 31.823 -0.000 0.000 0.994 11 V HN 0.779 8.969 8.190 -0.000 0.000 0.431 12 D N 5.543 125.943 120.400 -0.000 0.000 2.432 12 D HA 0.413 5.053 4.640 -0.000 0.000 0.265 12 D C 0.299 176.599 176.300 -0.000 0.000 1.160 12 D CA -0.229 53.771 54.000 -0.000 0.000 0.911 12 D CB 0.794 41.594 40.800 -0.000 0.000 1.052 12 D HN 0.426 8.796 8.370 -0.000 0.000 0.508 13 R N 0.000 120.500 120.500 -0.000 0.000 2.786 13 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 13 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 13 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 13 R HN 0.000 8.270 8.270 -0.000 0.000 0.535