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 3na0_1_C DATA FIRST_RESID 43 DATA SEQUENCE FGACEGTLAC STCXXXXXXX XXXXXXXXTD EENDMLDLAX XXXXXXXLGC DATA SEQUENCE Q 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 43 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 43 F C 0.000 175.800 175.800 -0.000 0.000 0.967 43 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 43 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 44 G N 3.465 111.976 108.800 -0.482 0.000 2.246 44 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.273 44 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.273 44 G C 0.859 175.700 174.900 -0.099 0.000 1.055 44 G CA 0.444 45.370 45.100 -0.290 0.000 0.851 44 G HN 1.755 nan 8.290 nan 0.000 0.500 45 A N -0.660 122.106 122.820 -0.091 0.000 1.933 45 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 45 A C 2.781 180.343 177.584 -0.037 0.000 1.175 45 A CA 2.529 54.543 52.037 -0.039 0.000 0.628 45 A CB -0.855 18.125 19.000 -0.033 0.000 0.814 45 A HN 1.961 nan 8.150 nan 0.000 0.444 46 C N -1.829 117.438 119.300 -0.055 0.000 2.539 46 C HA 0.402 4.862 4.460 -0.000 0.000 0.268 46 C C 0.780 175.750 174.990 -0.034 0.000 1.395 46 C CA 0.394 59.388 59.018 -0.041 0.000 1.757 46 C CB -1.246 26.466 27.740 -0.047 0.000 1.851 46 C HN 0.646 nan 8.230 nan 0.000 0.545 47 E N 0.105 120.281 120.200 -0.040 0.000 2.305 47 E HA -0.021 4.329 4.350 -0.000 0.000 0.242 47 E C 0.732 177.320 176.600 -0.022 0.000 1.143 47 E CA 0.619 57.006 56.400 -0.021 0.000 0.716 47 E CB -1.654 28.044 29.700 -0.005 0.000 1.255 47 E HN 1.467 nan 8.360 nan 0.000 0.391 48 G N -0.068 108.709 108.800 -0.040 0.000 2.298 48 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.287 48 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.287 48 G C 0.444 175.329 174.900 -0.025 0.000 1.075 48 G CA 0.663 45.745 45.100 -0.030 0.000 0.960 48 G HN 0.377 nan 8.290 nan 0.000 0.502 49 T N -0.570 113.964 114.554 -0.032 0.000 2.975 49 T HA 0.277 4.627 4.350 -0.000 0.000 0.261 49 T C 0.982 175.666 174.700 -0.027 0.000 0.984 49 T CA 0.564 62.649 62.100 -0.025 0.000 0.911 49 T CB 0.035 68.890 68.868 -0.022 0.000 1.127 49 T HN 1.451 nan 8.240 nan 0.000 0.514 50 L N 1.216 122.417 121.223 -0.037 0.000 3.598 50 L HA -0.181 4.159 4.340 -0.000 0.000 0.422 50 L C 0.418 177.267 176.870 -0.033 0.000 1.262 50 L CA 0.742 55.560 54.840 -0.036 0.000 0.889 50 L CB -1.545 40.498 42.059 -0.027 0.000 1.857 50 L HN 0.231 nan 8.230 nan 0.000 0.858 51 A N -0.803 121.994 122.820 -0.038 0.000 2.616 51 A HA 0.728 5.048 4.320 -0.000 0.000 0.294 51 A C 0.681 178.242 177.584 -0.038 0.000 1.091 51 A CA 0.449 52.467 52.037 -0.033 0.000 0.971 51 A CB -0.086 18.898 19.000 -0.026 0.000 1.222 51 A HN 1.479 nan 8.150 nan 0.000 0.521 52 C N -2.817 116.453 119.300 -0.050 0.000 3.263 52 C HA 0.806 5.266 4.460 -0.000 0.000 0.369 52 C C -0.053 174.898 174.990 -0.066 0.000 1.634 52 C CA 0.224 59.209 59.018 -0.055 0.000 1.143 52 C CB 1.046 28.747 27.740 -0.064 0.000 1.910 52 C HN 0.878 nan 8.230 nan 0.000 0.425 53 S N -1.160 114.497 115.700 -0.072 0.000 2.598 53 S HA 0.294 4.764 4.470 -0.000 0.000 0.209 53 S C 0.121 174.663 174.600 -0.097 0.000 1.029 53 S CA 0.571 58.724 58.200 -0.078 0.000 1.172 53 S CB -0.639 62.533 63.200 -0.048 0.000 1.427 53 S HN 1.715 nan 8.310 nan 0.000 0.418 54 T N -1.191 113.269 114.554 -0.156 0.000 3.163 54 T HA 0.402 4.752 4.350 -0.000 0.000 0.252 54 T C 0.813 175.291 174.700 -0.369 0.000 1.056 54 T CA 0.154 62.146 62.100 -0.179 0.000 0.947 54 T CB -1.166 67.612 68.868 -0.150 0.000 1.016 54 T HN 0.892 nan 8.240 nan 0.000 0.554 72 D N 0.524 120.921 120.400 -0.005 0.000 2.178 72 D HA -0.058 4.582 4.640 -0.000 0.000 0.202 72 D C 1.447 177.744 176.300 -0.006 0.000 0.974 72 D CA 1.399 55.396 54.000 -0.005 0.000 0.841 72 D CB 0.192 40.989 40.800 -0.004 0.000 0.953 72 D HN 0.656 nan 8.370 nan 0.000 0.478 73 E N 0.903 121.098 120.200 -0.008 0.000 2.158 73 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 73 E C 1.853 178.446 176.600 -0.012 0.000 0.982 73 E CA 0.393 56.788 56.400 -0.010 0.000 0.823 73 E CB -0.098 29.596 29.700 -0.010 0.000 0.766 73 E HN 0.358 nan 8.360 nan 0.000 0.468 74 E N 0.554 120.747 120.200 -0.011 0.000 2.077 74 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 74 E C 1.610 178.204 176.600 -0.011 0.000 0.989 74 E CA 0.964 57.357 56.400 -0.013 0.000 0.800 74 E CB 0.056 29.750 29.700 -0.010 0.000 0.746 74 E HN 0.143 nan 8.360 nan 0.000 0.452 75 N N 1.093 119.788 118.700 -0.008 0.000 2.137 75 N HA -0.168 4.572 4.740 -0.000 0.000 0.190 75 N C 1.252 176.758 175.510 -0.008 0.000 1.017 75 N CA 1.531 54.577 53.050 -0.007 0.000 0.859 75 N CB -0.273 38.211 38.487 -0.005 0.000 1.002 75 N HN 0.284 nan 8.380 nan 0.000 0.428 76 D N 0.536 120.930 120.400 -0.009 0.000 2.123 76 D HA -0.051 4.589 4.640 -0.000 0.000 0.200 76 D C 1.985 178.277 176.300 -0.012 0.000 0.976 76 D CA 0.660 54.654 54.000 -0.010 0.000 0.831 76 D CB -0.205 40.589 40.800 -0.010 0.000 0.974 76 D HN 0.194 nan 8.370 nan 0.000 0.469 77 M N -0.004 119.587 119.600 -0.015 0.000 2.358 77 M HA -0.060 4.420 4.480 -0.000 0.000 0.264 77 M C 1.756 178.045 176.300 -0.018 0.000 1.064 77 M CA 0.644 55.932 55.300 -0.020 0.000 1.093 77 M CB -0.437 32.147 32.600 -0.027 0.000 1.401 77 M HN 0.039 nan 8.290 nan 0.000 0.440 78 L N 0.290 121.504 121.223 -0.014 0.000 2.162 78 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 78 L C 1.520 178.385 176.870 -0.007 0.000 1.086 78 L CA 1.446 56.280 54.840 -0.010 0.000 0.778 78 L CB -0.805 41.250 42.059 -0.008 0.000 0.928 78 L HN 0.191 nan 8.230 nan 0.000 0.446 79 D N 0.028 120.424 120.400 -0.007 0.000 2.390 79 D HA -0.015 4.625 4.640 -0.000 0.000 0.235 79 D C 0.333 176.629 176.300 -0.005 0.000 1.040 79 D CA 0.694 54.691 54.000 -0.005 0.000 0.923 79 D CB -0.001 40.797 40.800 -0.005 0.000 0.886 79 D HN 0.249 nan 8.370 nan 0.000 0.532 80 L N 0.366 121.584 121.223 -0.007 0.000 2.457 80 L HA 0.614 4.954 4.340 -0.000 0.000 0.252 80 L C -0.132 176.733 176.870 -0.008 0.000 1.132 80 L CA -0.531 54.304 54.840 -0.007 0.000 0.938 80 L CB 1.307 43.360 42.059 -0.010 0.000 1.246 80 L HN -0.210 nan 8.230 nan 0.000 0.476 91 G N -0.300 108.498 108.800 -0.003 0.000 2.443 91 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 91 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 91 G C 1.165 176.095 174.900 0.051 0.000 1.131 91 G CA 1.126 46.265 45.100 0.065 0.000 0.775 91 G HN 0.874 nan 8.290 nan 0.000 0.547 92 C N -0.932 118.362 119.300 -0.010 0.000 2.697 92 C HA 0.480 4.940 4.460 -0.000 0.000 0.267 92 C C 0.555 175.545 174.990 -0.000 0.000 1.278 92 C CA -0.821 58.196 59.018 -0.002 0.000 1.708 92 C CB -0.654 27.063 27.740 -0.038 0.000 1.860 92 C HN 0.239 nan 8.230 nan 0.000 0.589 93 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 93 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 93 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 93 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 93 Q HN 0.000 nan 8.270 nan 0.000 0.481