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 1j5m_1_A DATA FIRST_RESID 1 DATA SEQUENCE PGPCCKDKCE CAEGGCKTGC KCTSCRCA 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 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 1 P C 0.000 177.300 177.300 -0.000 0.000 1.155 1 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 2 G N -0.215 108.585 108.800 -0.000 0.000 2.434 2 G HA2 -0.241 3.817 3.960 -0.000 0.000 0.224 2 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.224 2 G C -0.759 174.141 174.900 -0.000 0.000 0.807 2 G CA -0.332 44.768 45.100 -0.000 0.000 1.113 2 G HN 0.174 8.398 8.290 -0.000 0.066 0.327 3 P HA 0.202 4.622 4.420 -0.000 0.000 0.253 3 P C -1.733 175.567 177.300 -0.000 0.000 1.508 3 P CA -0.039 63.061 63.100 -0.000 0.000 0.883 3 P CB -0.373 31.327 31.700 -0.000 0.000 1.519 4 C N -6.785 112.515 119.300 -0.000 0.000 3.253 4 C HA 0.142 4.602 4.460 -0.000 0.000 0.361 4 C C -0.902 174.088 174.990 -0.000 0.000 1.498 4 C CA -2.417 56.602 59.018 -0.000 0.000 1.163 4 C CB 1.306 29.047 27.740 -0.000 0.000 1.687 4 C HN -0.851 7.257 8.230 -0.000 0.121 0.430 5 C N -1.421 117.879 119.300 -0.000 0.000 4.104 5 C HA -0.286 4.174 4.460 -0.000 0.000 0.295 5 C C 0.780 175.770 174.990 -0.000 0.000 1.491 5 C CA 1.008 60.026 59.018 -0.000 0.000 2.053 5 C CB -2.136 25.604 27.740 -0.000 0.000 1.287 5 C HN 0.493 8.723 8.230 -0.000 0.000 0.771 6 K N -3.571 116.829 120.400 -0.000 0.000 2.418 6 K HA -0.189 4.131 4.320 -0.000 0.000 0.195 6 K C -0.602 175.998 176.600 -0.000 0.000 1.035 6 K CA 1.545 57.832 56.287 -0.000 0.000 1.003 6 K CB 0.045 32.545 32.500 -0.000 0.000 0.793 6 K HN -0.133 8.076 8.250 -0.000 0.041 0.494 7 D N -2.213 118.187 120.400 -0.000 0.000 2.331 7 D HA 0.073 4.713 4.640 -0.000 0.000 0.300 7 D C -0.039 176.261 176.300 -0.000 0.000 1.090 7 D CA 0.600 54.599 54.000 -0.000 0.000 0.905 7 D CB 0.740 41.541 40.800 -0.000 0.000 1.600 7 D HN -0.087 8.231 8.370 -0.000 0.052 0.511 8 K N -1.251 119.149 120.400 -0.000 0.000 3.747 8 K HA 0.235 4.555 4.320 -0.000 0.000 0.286 8 K C -1.618 174.982 176.600 -0.000 0.000 1.421 8 K CA -0.222 56.065 56.287 -0.000 0.000 1.450 8 K CB 1.428 33.928 32.500 -0.000 0.000 2.881 8 K HN -0.332 7.918 8.250 -0.000 0.000 0.779 9 C N -0.766 118.534 119.300 -0.000 0.000 3.136 9 C HA 0.144 4.604 4.460 -0.000 0.000 0.376 9 C C -1.644 173.346 174.990 -0.000 0.000 1.114 9 C CA 0.121 59.139 59.018 -0.000 0.000 1.110 9 C CB 1.256 28.996 27.740 -0.000 0.000 1.452 9 C HN -0.094 8.136 8.230 -0.000 0.000 0.542 10 E N 3.267 123.467 120.200 -0.000 0.000 3.762 10 E HA 0.155 4.505 4.350 -0.000 0.000 0.198 10 E C -0.029 176.571 176.600 -0.000 0.000 1.298 10 E CA -0.209 56.191 56.400 -0.000 0.000 1.439 10 E CB 1.022 30.722 29.700 -0.000 0.000 2.030 10 E HN 0.636 8.996 8.360 -0.000 0.000 0.547 11 C N -0.250 119.050 119.300 -0.000 0.000 4.205 11 C HA -0.293 4.167 4.460 -0.000 0.000 0.289 11 C C -0.110 174.880 174.990 -0.000 0.000 1.477 11 C CA 0.844 59.862 59.018 -0.000 0.000 2.008 11 C CB -1.672 26.068 27.740 -0.000 0.000 1.303 11 C HN 0.221 8.451 8.230 -0.000 0.000 0.796 12 A N -1.592 121.228 122.820 -0.000 0.000 1.964 12 A HA -0.019 4.301 4.320 -0.000 0.000 0.198 12 A C -0.808 176.776 177.584 -0.000 0.000 1.599 12 A CA 0.856 52.893 52.037 -0.000 0.000 0.968 12 A CB 0.312 19.312 19.000 -0.000 0.000 1.029 12 A HN -0.027 8.060 8.150 -0.000 0.063 0.508 13 E N -0.247 119.953 120.200 -0.000 0.000 2.349 13 E HA -0.018 4.332 4.350 -0.000 0.000 0.201 13 E C -0.119 176.481 176.600 -0.000 0.000 1.087 13 E CA -1.275 55.126 56.400 -0.000 0.000 1.128 13 E CB -0.355 29.345 29.700 -0.000 0.000 1.188 13 E HN -0.065 8.295 8.360 -0.000 0.000 0.445 14 G N -1.735 107.065 108.800 -0.000 0.000 2.162 14 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 14 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 14 G C 0.038 174.938 174.900 -0.000 0.000 0.976 14 G CA 0.066 45.166 45.100 -0.000 0.000 0.655 14 G HN -0.215 7.966 8.290 -0.000 0.109 0.533 15 G N -1.426 107.374 108.800 -0.000 0.000 2.581 15 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.223 15 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.223 15 G C -0.423 174.477 174.900 -0.000 0.000 1.094 15 G CA 0.375 45.475 45.100 -0.000 0.000 0.736 15 G HN 0.084 8.382 8.290 -0.000 -0.008 0.588 16 C N -3.014 116.286 119.300 -0.000 0.000 2.399 16 C HA 0.302 4.762 4.460 -0.000 0.000 0.348 16 C C -0.852 174.138 174.990 -0.000 0.000 1.183 16 C CA -1.869 57.149 59.018 -0.000 0.000 2.023 16 C CB 1.998 29.738 27.740 -0.000 0.000 2.361 16 C HN -0.704 7.472 8.230 -0.000 0.054 0.521 17 K N 2.027 122.427 120.400 -0.000 0.000 2.524 17 K HA 0.052 4.372 4.320 -0.000 0.000 0.210 17 K C -0.473 176.127 176.600 -0.000 0.000 1.340 17 K CA 1.024 57.311 56.287 -0.000 0.000 0.880 17 K CB 1.609 34.109 32.500 -0.000 0.000 1.616 17 K HN 0.664 8.914 8.250 -0.000 0.000 0.457 18 T N -4.137 110.417 114.554 -0.000 0.000 3.604 18 T HA -0.024 4.326 4.350 -0.000 0.000 0.179 18 T C 1.084 175.784 174.700 -0.000 0.000 0.771 18 T CA 0.257 62.357 62.100 -0.000 0.000 0.942 18 T CB 0.322 69.190 68.868 -0.000 0.000 0.975 18 T HN -0.412 7.828 8.240 -0.000 0.000 0.300 19 G N 1.357 110.157 108.800 -0.000 0.000 2.581 19 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.223 19 G HA3 -0.289 3.716 3.960 -0.000 -0.045 0.223 19 G C 0.661 175.561 174.900 -0.000 0.000 1.094 19 G CA 0.990 46.090 45.100 -0.000 0.000 0.736 19 G HN -0.140 8.150 8.290 -0.000 0.000 0.588 20 C N -0.332 118.968 119.300 -0.000 0.000 1.608 20 C HA -0.264 4.196 4.460 -0.000 0.000 0.446 20 C C 0.500 175.490 174.990 -0.000 0.000 1.493 20 C CA 0.598 59.616 59.018 -0.000 0.000 1.582 20 C CB -1.042 26.698 27.740 -0.000 0.000 2.929 20 C HN -0.141 8.031 8.230 -0.000 0.058 0.594 21 K N 5.149 125.549 120.400 -0.000 0.000 2.373 21 K HA 0.007 4.327 4.320 -0.000 0.000 0.202 21 K C -0.531 176.069 176.600 -0.000 0.000 1.025 21 K CA -1.372 54.915 56.287 -0.000 0.000 1.115 21 K CB -0.562 31.938 32.500 -0.000 0.000 0.858 21 K HN 0.099 8.349 8.250 -0.000 0.000 0.525 22 C N 4.000 123.300 119.300 -0.000 0.000 2.667 22 C HA -0.024 4.436 4.460 -0.000 0.000 0.392 22 C C 0.491 175.481 174.990 -0.000 0.000 1.332 22 C CA 0.437 59.455 59.018 -0.000 0.000 1.594 22 C CB -1.726 26.014 27.740 -0.000 0.000 2.345 22 C HN -0.378 7.785 8.230 -0.000 0.068 0.594 23 T N 7.859 122.413 114.554 -0.000 0.000 3.406 23 T HA 0.127 4.477 4.350 -0.000 0.000 0.244 23 T C -0.485 174.215 174.700 -0.000 0.000 0.949 23 T CA 0.872 62.972 62.100 -0.000 0.000 0.926 23 T CB -0.821 68.047 68.868 -0.000 0.000 1.089 23 T HN 0.491 8.731 8.240 -0.000 0.000 0.604 24 S N 1.270 116.970 115.700 -0.000 0.000 2.524 24 S HA 0.151 4.621 4.470 -0.000 0.000 0.222 24 S C -0.132 174.468 174.600 -0.000 0.000 1.040 24 S CA 1.091 59.291 58.200 -0.000 0.000 0.915 24 S CB 1.462 64.662 63.200 -0.000 0.000 0.831 24 S HN -0.223 7.972 8.310 -0.000 0.115 0.492 25 C N 1.211 120.511 119.300 -0.000 0.000 2.351 25 C HA 0.292 4.752 4.460 -0.000 0.000 0.359 25 C C 0.668 175.658 174.990 -0.000 0.000 1.193 25 C CA -1.886 57.132 59.018 -0.000 0.000 2.270 25 C CB 1.877 29.617 27.740 -0.000 0.000 2.369 25 C HN -0.659 7.571 8.230 -0.000 0.000 0.553 26 R N -0.105 120.395 120.500 -0.000 0.000 4.576 26 R HA 0.022 4.362 4.340 -0.000 0.000 0.185 26 R C -0.855 175.445 176.300 -0.000 0.000 1.837 26 R CA 0.263 56.363 56.100 -0.000 0.000 1.520 26 R CB -2.295 28.005 30.300 -0.000 0.000 1.403 26 R HN 0.332 8.602 8.270 -0.000 0.000 0.831 27 C N 0.794 120.094 119.300 -0.000 0.000 2.518 27 C HA -0.035 4.425 4.460 -0.000 0.000 0.279 27 C C 0.434 175.424 174.990 -0.000 0.000 1.279 27 C CA 1.033 60.051 59.018 -0.000 0.000 1.703 27 C CB 0.094 27.834 27.740 -0.000 0.000 2.072 27 C HN 0.567 8.716 8.230 -0.000 0.081 0.487 28 A N 0.000 122.820 122.820 -0.000 0.000 2.254 28 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 28 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 28 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 28 A HN 0.000 8.150 8.150 -0.000 0.000 0.486