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 2mhu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDPNCSCAAG DSCTCAGSCK CKECKCTSCK 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 D N 2.089 122.489 120.400 -0.000 0.000 2.144 2 D HA 0.140 4.780 4.640 -0.000 0.000 0.207 2 D C -0.285 176.015 176.300 -0.000 0.000 0.970 2 D CA 1.325 55.325 54.000 -0.000 0.000 0.853 2 D CB -1.459 39.341 40.800 -0.000 0.000 1.007 2 D HN 0.421 8.791 8.370 -0.000 0.000 0.469 3 P HA 0.055 4.475 4.420 -0.000 0.000 0.200 3 P C -0.546 176.754 177.300 -0.000 0.000 1.186 3 P CA 0.938 64.038 63.100 -0.000 0.000 0.896 3 P CB 0.502 32.202 31.700 -0.000 0.000 0.729 4 N N -4.870 113.830 118.700 -0.000 0.000 2.361 4 N HA 0.060 4.800 4.740 -0.000 0.000 0.253 4 N C -2.253 173.257 175.510 -0.000 0.000 1.413 4 N CA 0.040 53.090 53.050 -0.000 0.000 0.821 4 N CB 1.187 39.674 38.487 -0.000 0.000 1.380 4 N HN 0.073 8.453 8.380 -0.000 0.000 0.493 5 C N 0.745 120.045 119.300 -0.000 0.000 2.522 5 C HA 0.564 5.024 4.460 -0.000 0.000 0.344 5 C C -0.697 174.293 174.990 -0.000 0.000 1.104 5 C CA -1.953 57.065 59.018 -0.000 0.000 1.317 5 C CB 0.973 28.713 27.740 -0.000 0.000 1.896 5 C HN -0.511 7.719 8.230 -0.000 0.000 0.443 6 S N 5.058 120.758 115.700 -0.000 0.000 2.575 6 S HA 0.065 4.652 4.470 -0.000 -0.117 0.215 6 S C 0.472 175.072 174.600 -0.000 0.000 0.966 6 S CA 0.173 58.373 58.200 -0.000 0.000 0.911 6 S CB -0.403 62.797 63.200 -0.000 0.000 0.780 6 S HN 0.420 8.730 8.310 -0.000 0.000 0.514 7 C N 3.756 123.056 119.300 -0.000 0.000 3.684 7 C HA 0.030 4.490 4.460 -0.000 0.000 0.584 7 C C -0.655 174.335 174.990 -0.000 0.000 1.130 7 C CA 0.409 59.427 59.018 -0.000 0.000 1.194 7 C CB -3.478 24.262 27.740 -0.000 0.000 1.457 7 C HN -0.485 7.676 8.230 -0.000 0.069 0.647 8 A N 1.616 124.436 122.820 -0.000 0.000 1.657 8 A HA 0.081 4.401 4.320 -0.000 0.000 0.202 8 A C -0.546 177.038 177.584 -0.000 0.000 1.712 8 A CA 0.216 52.253 52.037 -0.000 0.000 1.203 8 A CB 1.053 20.053 19.000 -0.000 0.000 1.093 8 A HN 0.247 8.321 8.150 -0.000 0.075 0.507 9 A N 1.108 123.928 122.820 -0.000 0.000 2.206 9 A HA -0.061 4.259 4.320 -0.000 0.000 0.286 9 A C 0.691 178.275 177.584 -0.000 0.000 1.334 9 A CA 0.037 52.074 52.037 -0.000 0.000 0.843 9 A CB -0.004 18.996 19.000 -0.000 0.000 1.169 9 A HN -0.127 8.023 8.150 -0.000 0.000 0.511 10 G N -3.886 104.914 108.800 -0.000 0.000 2.614 10 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.229 10 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.229 10 G C -1.160 173.740 174.900 -0.000 0.000 1.232 10 G CA -0.181 44.919 45.100 -0.000 0.000 0.857 10 G HN -0.114 8.176 8.290 -0.000 0.000 0.560 11 D N 0.183 120.583 120.400 -0.000 0.000 2.950 11 D HA -0.314 4.326 4.640 -0.000 0.000 0.265 11 D C -0.033 176.267 176.300 -0.000 0.000 1.405 11 D CA 1.933 55.933 54.000 -0.000 0.000 0.998 11 D CB -0.442 40.358 40.800 -0.000 0.000 1.154 11 D HN 0.178 8.548 8.370 -0.000 0.000 0.586 12 S N -0.631 115.069 115.700 -0.000 0.000 3.053 12 S HA 0.032 4.502 4.470 -0.000 0.000 0.255 12 S C -0.630 173.970 174.600 -0.000 0.000 0.976 12 S CA -0.416 57.784 58.200 -0.000 0.000 1.159 12 S CB 0.858 64.058 63.200 -0.000 0.000 1.110 12 S HN 0.350 8.660 8.310 -0.000 0.000 0.633 13 C N 3.984 123.284 119.300 -0.000 0.000 2.183 13 C HA 0.290 4.750 4.460 -0.000 0.000 0.409 13 C C 0.087 175.077 174.990 -0.000 0.000 1.022 13 C CA -1.568 57.450 59.018 -0.000 0.000 1.367 13 C CB -2.673 25.067 27.740 -0.000 0.000 1.650 13 C HN 0.010 8.240 8.230 -0.000 0.000 0.499 14 T N 7.367 121.921 114.554 -0.000 0.000 3.284 14 T HA 0.234 4.584 4.350 -0.000 0.000 0.249 14 T C -0.456 174.244 174.700 -0.000 0.000 0.944 14 T CA 0.181 62.281 62.100 -0.000 0.000 0.919 14 T CB -0.891 67.977 68.868 -0.000 0.000 1.089 14 T HN 0.037 8.277 8.240 -0.000 0.000 0.576 15 C N 0.499 119.799 119.300 -0.000 0.000 2.539 15 C HA 0.230 4.911 4.460 -0.000 -0.221 0.271 15 C C 1.801 176.791 174.990 -0.000 0.000 1.412 15 C CA -0.648 58.370 59.018 -0.000 0.000 1.729 15 C CB -2.179 25.561 27.740 -0.000 0.000 1.739 15 C HN -0.230 7.911 8.230 -0.000 0.090 0.570 16 A N 3.899 126.719 122.820 -0.000 0.000 2.240 16 A HA -0.214 4.106 4.320 -0.000 0.000 0.199 16 A C 0.968 178.552 177.584 -0.000 0.000 1.172 16 A CA 2.234 54.271 52.037 -0.000 0.000 0.807 16 A CB -0.662 18.338 19.000 -0.000 0.000 0.830 16 A HN 0.155 8.213 8.150 -0.000 0.092 0.527 17 G N -2.208 106.592 108.800 -0.000 0.000 4.084 17 G HA2 0.060 4.020 3.960 -0.000 0.000 0.293 17 G HA3 0.060 4.020 3.960 -0.000 0.000 0.293 17 G C -1.888 173.012 174.900 -0.000 0.000 1.303 17 G CA 0.128 45.228 45.100 -0.000 0.000 1.289 17 G HN 0.231 8.521 8.290 -0.000 0.000 0.609 18 S N -2.242 113.458 115.700 -0.000 0.000 2.779 18 S HA -0.114 4.356 4.470 -0.000 0.000 0.311 18 S C -1.692 172.908 174.600 -0.000 0.000 0.807 18 S CA -0.353 57.847 58.200 -0.000 0.000 0.761 18 S CB 0.683 63.883 63.200 -0.000 0.000 0.974 18 S HN -0.809 7.427 8.310 -0.000 0.073 0.518 19 C N 7.187 126.487 119.300 -0.000 0.000 2.717 19 C HA 0.293 4.753 4.460 -0.000 0.000 0.306 19 C C 0.235 175.225 174.990 -0.000 0.000 1.225 19 C CA -1.708 57.309 59.018 -0.000 0.000 1.658 19 C CB -1.956 25.784 27.740 -0.000 0.000 1.714 19 C HN 0.297 8.527 8.230 -0.000 0.000 0.463 20 K N 2.347 122.747 120.400 -0.000 0.000 2.439 20 K HA -0.104 4.216 4.320 -0.000 0.000 0.197 20 K C 0.284 176.884 176.600 -0.000 0.000 1.041 20 K CA 0.678 56.965 56.287 -0.000 0.000 0.970 20 K CB -0.441 32.059 32.500 -0.000 0.000 0.773 20 K HN -0.052 8.198 8.250 -0.000 0.000 0.479 21 C N -0.229 119.071 119.300 -0.000 0.000 2.641 21 C HA -0.067 4.393 4.460 -0.000 0.000 0.412 21 C C 1.438 176.428 174.990 -0.000 0.000 1.312 21 C CA 0.754 59.772 59.018 -0.000 0.000 1.838 21 C CB -0.411 27.329 27.740 -0.000 0.000 2.682 21 C HN -0.261 7.915 8.230 -0.000 0.055 0.627 22 K N 5.114 125.514 120.400 -0.000 0.000 2.118 22 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 22 K C 1.340 177.940 176.600 -0.000 0.000 1.049 22 K CA 1.718 58.005 56.287 -0.000 0.000 1.016 22 K CB 0.357 32.857 32.500 -0.000 0.000 1.204 22 K HN 0.247 8.497 8.250 -0.000 0.000 0.456 23 E N 0.859 121.059 120.200 -0.000 0.000 2.545 23 E HA -0.038 4.312 4.350 -0.000 0.000 0.271 23 E C -0.835 175.765 176.600 -0.000 0.000 1.508 23 E CA -1.074 55.326 56.400 -0.000 0.000 1.774 23 E CB -1.303 28.397 29.700 -0.000 0.000 1.460 23 E HN -0.053 8.307 8.360 -0.000 0.000 0.449 24 C N 0.437 119.737 119.300 -0.000 0.000 2.568 24 C HA -0.229 4.231 4.460 -0.000 0.000 0.401 24 C C 0.806 175.796 174.990 -0.000 0.000 1.338 24 C CA 1.212 60.230 59.018 -0.000 0.000 1.721 24 C CB 0.159 27.899 27.740 -0.000 0.000 2.624 24 C HN -0.090 8.047 8.230 -0.000 0.092 0.614 25 K N 6.590 126.991 120.400 -0.000 0.000 2.440 25 K HA 0.110 4.430 4.320 -0.000 0.000 0.207 25 K C -0.231 176.369 176.600 -0.000 0.000 1.112 25 K CA -0.288 55.999 56.287 -0.000 0.000 1.036 25 K CB 0.870 33.370 32.500 -0.000 0.000 0.935 25 K HN 0.274 8.524 8.250 -0.000 0.000 0.564 26 C N 2.555 121.855 119.300 -0.000 0.000 2.421 26 C HA -0.126 4.334 4.460 -0.000 0.000 0.401 26 C C 1.847 176.837 174.990 -0.000 0.000 1.493 26 C CA 0.907 59.925 59.018 -0.000 0.000 1.416 26 C CB -1.785 25.955 27.740 -0.000 0.000 2.451 26 C HN -0.275 7.955 8.230 -0.000 0.000 0.624 27 T N 7.046 121.600 114.554 -0.000 0.000 2.607 27 T HA -0.354 3.996 4.350 -0.000 0.000 0.267 27 T C 1.128 175.828 174.700 -0.000 0.000 1.049 27 T CA 4.718 66.819 62.100 -0.000 0.000 1.162 27 T CB 0.053 68.921 68.868 -0.000 0.000 0.863 27 T HN 0.363 8.603 8.240 -0.000 0.000 0.424 28 S N -0.325 115.375 115.700 -0.000 0.000 2.440 28 S HA -0.242 4.228 4.470 -0.000 0.000 0.240 28 S C 0.184 174.784 174.600 -0.000 0.000 1.014 28 S CA 2.920 61.120 58.200 -0.000 0.000 0.980 28 S CB -0.295 62.906 63.200 -0.000 0.000 0.775 28 S HN 0.033 8.343 8.310 -0.000 0.000 0.499 29 C N 1.304 120.604 119.300 -0.000 0.000 2.541 29 C HA 0.086 4.546 4.460 -0.000 0.000 0.405 29 C C -1.284 173.706 174.990 -0.000 0.000 1.345 29 C CA -0.629 58.389 59.018 -0.000 0.000 1.677 29 C CB -2.859 24.881 27.740 -0.000 0.000 2.361 29 C HN -0.104 7.939 8.230 -0.000 0.187 0.583 30 K N 0.000 120.400 120.400 -0.000 0.000 2.780 30 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 30 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 30 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 30 K HN 0.000 8.197 8.250 -0.000 0.053 0.543