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 1dmd_1_A DATA FIRST_RESID 1 DATA SEQUENCE SPCQKCTSGC KCATKEECSK TCTKPCSCCP K 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 P HA 0.159 4.579 4.420 -0.000 0.000 0.278 2 P C 0.410 177.710 177.300 -0.000 0.000 1.238 2 P CA -0.881 62.219 63.100 -0.000 0.000 0.794 2 P CB 0.537 32.237 31.700 -0.000 0.000 0.955 3 C N 1.175 120.475 119.300 -0.000 0.000 2.876 3 C HA -0.055 4.405 4.460 -0.000 0.000 0.276 3 C C 1.476 176.466 174.990 -0.000 0.000 1.582 3 C CA -0.877 58.141 59.018 -0.000 0.000 2.061 3 C CB -0.352 27.388 27.740 -0.000 0.000 2.044 3 C HN -0.008 8.222 8.230 -0.000 0.000 0.647 4 Q N -2.907 116.893 119.800 -0.000 0.000 2.415 4 Q HA -0.121 4.219 4.340 -0.000 0.000 0.206 4 Q C 0.230 176.230 176.000 -0.000 0.000 0.946 4 Q CA 0.600 56.403 55.803 -0.000 0.000 0.951 4 Q CB -0.965 27.773 28.738 -0.000 0.000 1.026 4 Q HN 0.318 8.588 8.270 -0.000 0.000 0.510 5 K N -3.003 117.397 120.400 -0.000 0.000 2.477 5 K HA 0.230 4.550 4.320 -0.000 0.000 0.208 5 K C -0.953 175.647 176.600 -0.000 0.000 1.117 5 K CA -0.437 55.850 56.287 -0.000 0.000 1.039 5 K CB 1.163 33.663 32.500 -0.000 0.000 0.937 5 K HN -0.287 7.870 8.250 -0.000 0.092 0.570 6 C N -1.724 117.576 119.300 -0.000 0.000 2.865 6 C HA 0.209 4.742 4.460 -0.000 -0.073 0.280 6 C C 0.955 175.945 174.990 -0.000 0.000 1.255 6 C CA -0.183 58.835 59.018 -0.000 0.000 1.705 6 C CB -0.205 27.535 27.740 -0.000 0.000 2.080 6 C HN -0.371 7.859 8.230 -0.000 0.000 0.591 7 T N 2.447 117.001 114.554 -0.000 0.000 2.411 7 T HA -0.280 4.070 4.350 -0.000 0.000 0.240 7 T C 0.770 175.470 174.700 -0.000 0.000 1.311 7 T CA 3.337 65.437 62.100 -0.000 0.000 1.306 7 T CB -0.210 68.658 68.868 -0.000 0.000 0.872 7 T HN -0.284 7.956 8.240 -0.000 0.000 0.390 8 S N 1.318 117.018 115.700 -0.000 0.000 2.763 8 S HA -0.023 4.447 4.470 -0.000 0.000 0.237 8 S C -0.538 174.062 174.600 -0.000 0.000 0.966 8 S CA 0.887 59.087 58.200 -0.000 0.000 1.017 8 S CB -0.774 62.426 63.200 -0.000 0.000 0.780 8 S HN 0.133 8.443 8.310 -0.000 0.000 0.476 9 G N 0.675 109.475 108.800 -0.000 0.000 4.876 9 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.219 9 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.219 9 G C -2.066 172.834 174.900 -0.000 0.000 0.877 9 G CA -0.579 44.521 45.100 -0.000 0.000 0.718 9 G HN -0.427 7.694 8.290 -0.000 0.169 0.518 10 C N 2.361 121.661 119.300 -0.000 0.000 2.610 10 C HA -0.070 4.390 4.460 -0.000 0.000 0.382 10 C C 0.636 175.626 174.990 -0.000 0.000 1.287 10 C CA -0.401 58.617 59.018 -0.000 0.000 1.640 10 C CB -1.886 25.854 27.740 -0.000 0.000 2.335 10 C HN 0.343 8.573 8.230 -0.000 0.000 0.577 11 K N 5.056 125.456 120.400 -0.000 0.000 2.393 11 K HA 0.076 4.396 4.320 -0.000 0.000 0.193 11 K C -0.518 176.082 176.600 -0.000 0.000 1.026 11 K CA 0.069 56.356 56.287 -0.000 0.000 1.064 11 K CB -0.221 32.279 32.500 -0.000 0.000 0.833 11 K HN 0.014 8.264 8.250 -0.000 0.000 0.521 12 C N 1.363 120.663 119.300 -0.000 0.000 2.464 12 C HA 0.075 4.535 4.460 -0.000 0.000 0.370 12 C C 0.498 175.488 174.990 -0.000 0.000 1.267 12 C CA 0.233 59.251 59.018 -0.000 0.000 1.781 12 C CB -1.179 26.561 27.740 -0.000 0.000 2.431 12 C HN -0.383 7.806 8.230 -0.000 0.041 0.556 13 A N 5.362 128.182 122.820 -0.000 0.000 2.081 13 A HA -0.017 4.303 4.320 -0.000 0.000 0.214 13 A C -1.117 176.467 177.584 -0.000 0.000 1.158 13 A CA 1.392 53.429 52.037 -0.000 0.000 0.724 13 A CB 0.711 19.711 19.000 -0.000 0.000 0.826 13 A HN 0.571 8.721 8.150 -0.000 0.000 0.463 14 T N -5.042 109.512 114.554 -0.000 0.000 2.731 14 T HA 0.189 4.539 4.350 -0.000 0.000 0.300 14 T C -0.836 173.864 174.700 -0.000 0.000 1.283 14 T CA -1.715 60.385 62.100 -0.000 0.000 1.005 14 T CB 2.846 71.714 68.868 -0.000 0.000 1.420 14 T HN -1.065 7.141 8.240 -0.000 0.034 0.503 15 K N -0.051 120.349 120.400 -0.000 0.000 2.442 15 K HA -0.267 4.053 4.320 -0.000 0.000 0.198 15 K C 1.268 177.868 176.600 -0.000 0.000 1.044 15 K CA 2.624 58.911 56.287 -0.000 0.000 0.948 15 K CB -0.292 32.208 32.500 -0.000 0.000 0.762 15 K HN 0.411 8.661 8.250 -0.000 0.000 0.472 16 E N -0.830 119.370 120.200 -0.000 0.000 2.046 16 E HA -0.163 4.187 4.350 -0.000 0.000 0.190 16 E C 2.573 179.173 176.600 -0.000 0.000 0.982 16 E CA 2.593 58.993 56.400 -0.000 0.000 0.800 16 E CB -0.800 28.900 29.700 -0.000 0.000 0.756 16 E HN 0.448 8.742 8.360 -0.000 0.066 0.449 17 E N -0.067 120.133 120.200 -0.000 0.000 2.358 17 E HA -0.073 4.277 4.350 -0.000 0.000 0.195 17 E C 2.244 178.844 176.600 -0.000 0.000 1.010 17 E CA 1.790 58.190 56.400 -0.000 0.000 0.856 17 E CB -0.275 29.425 29.700 -0.000 0.000 0.795 17 E HN -0.366 7.994 8.360 -0.000 0.000 0.504 18 C N 0.881 120.181 119.300 -0.000 0.000 2.419 18 C HA -0.166 4.294 4.460 -0.000 0.000 0.281 18 C C 1.139 176.129 174.990 -0.000 0.000 1.336 18 C CA 1.851 60.868 59.018 -0.000 0.000 1.770 18 C CB -1.698 26.042 27.740 -0.000 0.000 1.929 18 C HN -0.110 7.972 8.230 -0.000 0.148 0.509 19 S N -0.993 114.707 115.700 -0.000 0.000 2.603 19 S HA -0.104 4.519 4.470 -0.000 -0.153 0.229 19 S C 0.635 175.235 174.600 -0.000 0.000 0.972 19 S CA 2.259 60.459 58.200 -0.000 0.000 0.935 19 S CB -0.501 62.699 63.200 -0.000 0.000 0.769 19 S HN -0.411 7.867 8.310 -0.000 0.031 0.536 20 K N 0.932 121.332 120.400 -0.000 0.000 2.190 20 K HA 0.106 4.426 4.320 -0.000 0.000 0.202 20 K C 1.328 177.928 176.600 -0.000 0.000 1.045 20 K CA 1.268 57.555 56.287 -0.000 0.000 0.976 20 K CB 0.544 33.044 32.500 -0.000 0.000 0.849 20 K HN -0.322 7.714 8.250 -0.000 0.214 0.468 21 T N -0.916 113.638 114.554 -0.000 0.000 3.014 21 T HA 0.155 4.505 4.350 -0.000 0.000 0.250 21 T C 0.145 174.845 174.700 -0.000 0.000 1.060 21 T CA 0.241 62.341 62.100 -0.000 0.000 1.040 21 T CB 1.313 70.181 68.868 -0.000 0.000 0.971 21 T HN -0.475 7.765 8.240 -0.000 0.000 0.497 22 C N -1.802 117.498 119.300 -0.000 0.000 3.258 22 C HA 0.404 4.864 4.460 -0.000 0.000 0.376 22 C C -1.501 173.489 174.990 -0.000 0.000 1.869 22 C CA -2.052 56.966 59.018 -0.000 0.000 1.189 22 C CB 2.724 30.464 27.740 -0.000 0.000 2.230 22 C HN -0.207 8.023 8.230 -0.000 0.000 0.432 23 T N -1.924 112.630 114.554 -0.000 0.000 2.986 23 T HA 0.251 4.601 4.350 -0.000 0.000 0.264 23 T C -0.427 174.273 174.700 -0.000 0.000 0.964 23 T CA 0.434 62.534 62.100 -0.000 0.000 0.895 23 T CB 0.650 69.518 68.868 -0.000 0.000 1.163 23 T HN 0.336 8.576 8.240 -0.000 0.000 0.517 24 K N 0.567 120.967 120.400 -0.000 0.000 2.430 24 K HA 0.416 4.736 4.320 -0.000 0.000 0.268 24 K C -2.577 174.023 176.600 -0.000 0.000 1.043 24 K CA -2.638 53.649 56.287 -0.000 0.000 0.899 24 K CB 2.431 34.931 32.500 -0.000 0.000 1.472 24 K HN -0.759 7.491 8.250 -0.000 0.000 0.451 25 P HA 0.108 4.528 4.420 -0.000 0.000 0.268 25 P C -1.094 176.206 177.300 -0.000 0.000 1.541 25 P CA -0.558 62.542 63.100 -0.000 0.000 1.093 25 P CB -1.114 30.586 31.700 -0.000 0.000 1.551 26 C N 4.379 123.679 119.300 -0.000 0.000 2.987 26 C HA -0.193 4.267 4.460 -0.000 0.000 0.252 26 C C 0.874 175.864 174.990 -0.000 0.000 1.445 26 C CA 1.264 60.282 59.018 -0.000 0.000 1.776 26 C CB 0.104 27.844 27.740 -0.000 0.000 2.014 26 C HN -0.345 7.885 8.230 -0.000 0.000 0.640 27 S N 0.876 116.576 115.700 -0.000 0.000 2.803 27 S HA -0.045 4.425 4.470 -0.000 0.000 0.228 27 S C -0.331 174.269 174.600 -0.000 0.000 0.953 27 S CA 1.638 59.838 58.200 -0.000 0.000 0.983 27 S CB -0.643 62.557 63.200 -0.000 0.000 0.784 27 S HN 0.296 8.625 8.310 -0.000 -0.019 0.498 28 C N -5.752 113.548 119.300 -0.000 0.000 4.673 28 C HA 0.143 4.603 4.460 -0.000 0.000 0.528 28 C C 0.211 175.201 174.990 -0.000 0.000 1.406 28 C CA -1.342 57.676 59.018 -0.000 0.000 2.438 28 C CB 0.457 28.197 27.740 -0.000 0.000 3.494 28 C HN -0.069 8.044 8.230 -0.000 0.117 0.537 29 C N 2.174 121.474 119.300 -0.000 0.000 2.911 29 C HA 0.156 4.616 4.460 -0.000 0.000 0.246 29 C C -0.856 174.134 174.990 -0.000 0.000 1.912 29 C CA -0.901 58.117 59.018 -0.000 0.000 1.819 29 C CB -2.047 25.693 27.740 -0.000 0.000 1.940 29 C HN -0.092 8.138 8.230 -0.000 0.000 0.604 30 P HA 0.026 4.446 4.420 -0.000 0.000 0.277 30 P C -1.871 175.429 177.300 -0.000 0.000 1.276 30 P CA -0.313 62.787 63.100 -0.000 0.000 0.788 30 P CB 0.718 32.418 31.700 -0.000 0.000 1.114 31 K N 0.000 120.400 120.400 -0.000 0.000 2.780 31 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 31 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 31 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 31 K HN 0.000 8.250 8.250 -0.000 0.000 0.543