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_C 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 1.347 121.547 120.200 -0.000 0.000 3.243 3 E HA -0.111 4.239 4.350 -0.000 0.000 0.178 3 E C -0.587 176.013 176.600 -0.000 0.000 1.421 3 E CA 0.710 57.110 56.400 -0.000 0.000 0.787 3 E CB -0.814 28.887 29.700 -0.000 0.000 1.099 3 E HN 0.688 9.048 8.360 -0.000 0.000 0.396 4 M N 1.031 120.631 119.600 -0.000 0.000 2.478 4 M HA 0.524 5.004 4.480 -0.000 0.000 0.327 4 M C 0.462 176.762 176.300 -0.000 0.000 1.187 4 M CA -0.497 54.803 55.300 -0.000 0.000 1.022 4 M CB 1.450 34.050 32.600 -0.000 0.000 1.629 4 M HN -0.003 8.287 8.290 -0.000 0.000 0.461 5 K N 1.094 121.494 120.400 -0.000 0.000 2.469 5 K HA 0.450 4.770 4.320 -0.000 0.000 0.254 5 K C -1.712 174.888 176.600 -0.000 0.000 0.939 5 K CA -0.529 55.758 56.287 -0.000 0.000 0.812 5 K CB 1.908 34.408 32.500 -0.000 0.000 1.301 5 K HN 0.524 8.774 8.250 -0.000 0.000 0.433 6 D N 1.319 121.719 120.400 -0.000 0.000 2.349 6 D HA 0.369 5.009 4.640 -0.000 0.000 0.232 6 D C -0.856 175.444 176.300 -0.000 0.000 1.071 6 D CA 0.030 54.030 54.000 -0.000 0.000 0.832 6 D CB 1.560 42.360 40.800 -0.000 0.000 1.086 6 D HN 0.231 8.601 8.370 -0.000 0.000 0.504 7 T N 0.719 115.273 114.554 -0.000 0.000 2.861 7 T HA 0.719 5.069 4.350 -0.000 0.000 0.287 7 T C 0.221 174.921 174.700 -0.000 0.000 1.003 7 T CA -0.878 61.222 62.100 -0.000 0.000 0.977 7 T CB 1.928 70.796 68.868 -0.000 0.000 0.996 7 T HN 0.296 8.536 8.240 -0.000 0.000 0.448 8 G N 1.838 110.638 108.800 -0.000 0.000 2.432 8 G HA2 0.730 4.690 3.960 -0.000 0.000 0.331 8 G HA3 0.730 4.690 3.960 -0.000 0.000 0.331 8 G C -1.289 173.611 174.900 -0.000 0.000 1.170 8 G CA -0.498 44.602 45.100 -0.000 0.000 0.943 8 G HN 0.567 8.857 8.290 -0.000 0.000 0.483 9 I N 0.184 120.754 120.570 -0.000 0.000 2.722 9 I HA 0.373 4.543 4.170 -0.000 0.000 0.295 9 I C -0.967 175.150 176.117 -0.000 0.000 1.161 9 I CA -0.878 60.422 61.300 -0.000 0.000 1.032 9 I CB 2.274 40.274 38.000 -0.000 0.000 1.244 9 I HN 0.484 8.694 8.210 -0.000 0.000 0.421 10 Q N 4.014 123.814 119.800 -0.000 0.000 2.330 10 Q HA 0.653 4.993 4.340 -0.000 0.000 0.269 10 Q C -1.848 174.152 176.000 -0.000 0.000 1.022 10 Q CA -0.472 55.331 55.803 -0.000 0.000 0.796 10 Q CB 2.076 30.814 28.738 -0.000 0.000 1.271 10 Q HN 0.417 8.687 8.270 -0.000 0.000 0.450 11 V N 4.491 124.405 119.914 -0.000 0.000 2.409 11 V HA 0.483 4.603 4.120 -0.000 0.000 0.291 11 V C -0.842 175.252 176.094 -0.000 0.000 1.020 11 V CA -0.526 61.774 62.300 -0.000 0.000 0.848 11 V CB 1.859 33.682 31.823 -0.000 0.000 0.990 11 V HN 0.852 9.041 8.190 -0.000 0.000 0.430 12 D N 4.107 124.507 120.400 -0.000 0.000 2.992 12 D HA 0.189 4.829 4.640 -0.000 0.000 0.372 12 D C 0.351 176.651 176.300 -0.000 0.000 1.374 12 D CA -0.339 53.661 54.000 -0.000 0.000 0.769 12 D CB 1.117 41.917 40.800 -0.000 0.000 1.215 12 D HN 0.661 9.031 8.370 -0.000 0.000 0.473 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