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 3iax_1_B DATA FIRST_RESID 9 DATA SEQUENCE KGDGTGWSSE RG 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.579 176.600 -0.035 0.000 0.988 9 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 9 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 10 G N 0.896 109.670 108.800 -0.043 0.000 2.315 10 G HA2 0.204 4.165 3.960 0.000 0.000 0.294 10 G HA3 0.204 4.165 3.960 0.000 0.000 0.294 10 G C -1.002 173.854 174.900 -0.073 0.000 1.300 10 G CA -0.201 44.862 45.100 -0.061 0.000 0.843 10 G HN 0.336 nan 8.290 nan 0.000 0.527 11 D N -1.333 119.003 120.400 -0.106 0.000 2.360 11 D HA 0.329 4.970 4.640 0.000 0.000 0.210 11 D C 1.533 177.758 176.300 -0.126 0.000 1.047 11 D CA 1.087 55.014 54.000 -0.121 0.000 0.854 11 D CB -0.055 40.649 40.800 -0.159 0.000 0.936 11 D HN 2.034 nan 8.370 nan 0.000 0.514 12 G N 0.585 109.314 108.800 -0.119 0.000 2.314 12 G HA2 -0.290 3.670 3.960 0.000 0.000 0.292 12 G HA3 -0.290 3.670 3.960 0.000 0.000 0.292 12 G C 0.790 175.615 174.900 -0.126 0.000 1.059 12 G CA 1.033 46.075 45.100 -0.096 0.000 0.982 12 G HN 0.613 nan 8.290 nan 0.000 0.505 13 T N -4.473 109.941 114.554 -0.233 0.000 3.026 13 T HA 0.455 4.806 4.350 0.000 0.000 0.245 13 T C 2.533 177.118 174.700 -0.191 0.000 1.004 13 T CA 1.649 63.547 62.100 -0.336 0.000 1.069 13 T CB 0.325 68.590 68.868 -1.006 0.000 1.005 13 T HN 2.102 nan 8.240 nan 0.000 0.472 14 G N 1.258 109.951 108.800 -0.178 0.000 2.234 14 G HA2 -0.271 3.690 3.960 0.000 0.000 0.260 14 G HA3 -0.271 3.690 3.960 0.000 0.000 0.260 14 G C 0.941 175.877 174.900 0.060 0.000 0.987 14 G CA 0.673 45.754 45.100 -0.032 0.000 0.625 14 G HN 0.735 nan 8.290 nan 0.000 0.532 15 W N 1.030 122.330 121.300 -0.000 0.000 2.792 15 W HA 0.439 5.099 4.660 -0.000 0.000 0.262 15 W C 1.248 177.767 176.519 -0.000 0.000 1.212 15 W CA 0.849 58.194 57.345 -0.000 0.000 1.433 15 W CB -1.110 28.350 29.460 -0.000 0.000 1.004 15 W HN 0.684 nan 8.180 nan 0.000 0.608 16 S N 1.824 117.296 115.700 -0.379 0.000 2.617 16 S HA 0.046 4.516 4.470 0.000 0.000 0.255 16 S C 1.413 175.954 174.600 -0.098 0.000 1.318 16 S CA 0.379 58.409 58.200 -0.283 0.000 0.978 16 S CB 1.126 63.907 63.200 -0.698 0.000 0.961 16 S HN 0.221 nan 8.310 nan 0.000 0.582 17 S N -0.741 114.926 115.700 -0.055 0.000 2.481 17 S HA 0.005 4.475 4.470 0.000 0.000 0.231 17 S C 0.628 175.193 174.600 -0.058 0.000 0.996 17 S CA 0.573 58.757 58.200 -0.027 0.000 0.942 17 S CB -0.591 62.607 63.200 -0.004 0.000 0.768 17 S HN 0.798 nan 8.310 nan 0.000 0.520 18 E N 0.425 120.560 120.200 -0.109 0.000 2.989 18 E HA 0.237 4.587 4.350 0.000 0.000 0.207 18 E C 0.785 177.308 176.600 -0.128 0.000 0.989 18 E CA -0.301 56.036 56.400 -0.105 0.000 1.186 18 E CB 0.536 30.172 29.700 -0.106 0.000 1.141 18 E HN 0.549 nan 8.360 nan 0.000 0.454 19 R N 0.085 120.510 120.500 -0.125 0.000 2.090 19 R HA 0.241 4.581 4.340 0.000 0.000 0.219 19 R C 1.164 177.418 176.300 -0.078 0.000 1.100 19 R CA 0.656 56.682 56.100 -0.124 0.000 0.991 19 R CB 0.284 30.515 30.300 -0.115 0.000 0.893 19 R HN 0.086 nan 8.270 nan 0.000 0.443 20 G N 0.000 108.767 108.800 -0.055 0.000 5.446 20 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 20 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 20 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 20 G HN 0.000 nan 8.290 nan 0.000 0.925