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 1huc_1_C DATA FIRST_RESID 1 DATA SEQUENCE LPASFDAREQ WPQcPTIKEI RDQGSCGSCW AFGAVEAISD RIcIHTN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.865 176.870 -0.009 0.000 1.165 1 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 1 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 2 P HA 0.295 nan 4.420 nan 0.000 0.271 2 P C 0.054 177.379 177.300 0.042 0.000 1.233 2 P CA -0.309 62.810 63.100 0.032 0.000 0.789 2 P CB 0.808 32.550 31.700 0.070 0.000 0.951 3 A N 0.394 123.238 122.820 0.040 0.000 2.119 3 A HA 0.159 4.479 4.320 0.000 0.000 0.216 3 A C 1.030 178.646 177.584 0.053 0.000 1.152 3 A CA 0.729 52.788 52.037 0.037 0.000 0.708 3 A CB -0.138 18.877 19.000 0.025 0.000 0.805 3 A HN 0.535 nan 8.150 nan 0.000 0.460 4 S N -1.963 113.780 115.700 0.073 0.000 2.546 4 S HA 0.702 5.172 4.470 0.000 0.000 0.274 4 S C -1.729 172.973 174.600 0.169 0.000 1.121 4 S CA -0.357 57.894 58.200 0.086 0.000 0.887 4 S CB 1.411 64.633 63.200 0.037 0.000 1.094 4 S HN 0.399 nan 8.310 nan 0.000 0.474 5 F N 2.645 122.586 119.950 -0.015 0.000 2.623 5 F HA 0.460 4.987 4.527 0.000 0.000 0.323 5 F C -1.928 173.866 175.800 -0.011 0.000 1.158 5 F CA -0.709 57.276 58.000 -0.025 0.000 1.030 5 F CB 1.500 40.495 39.000 -0.010 0.000 1.280 5 F HN 0.502 nan 8.300 nan 0.000 0.474 6 D N 4.340 124.238 120.400 -0.836 0.000 2.542 6 D HA 0.516 5.156 4.640 0.000 0.000 0.252 6 D C 0.584 176.405 176.300 -0.798 0.000 1.222 6 D CA 0.158 53.823 54.000 -0.558 0.000 0.895 6 D CB 2.095 42.727 40.800 -0.280 0.000 1.207 6 D HN 0.696 nan 8.370 nan 0.000 0.558 7 A N 4.513 127.052 122.820 -0.468 0.000 1.997 7 A HA -0.218 4.102 4.320 0.000 0.000 0.221 7 A C 1.946 179.546 177.584 0.027 0.000 1.172 7 A CA 1.320 53.348 52.037 -0.015 0.000 0.645 7 A CB -0.260 18.962 19.000 0.368 0.000 0.813 7 A HN 0.671 nan 8.150 nan 0.000 0.454 8 R N -0.797 119.671 120.500 -0.054 0.000 2.189 8 R HA -0.055 4.285 4.340 0.000 0.000 0.218 8 R C 1.739 178.002 176.300 -0.063 0.000 1.074 8 R CA 1.354 57.450 56.100 -0.007 0.000 0.991 8 R CB -0.084 30.200 30.300 -0.027 0.000 0.883 8 R HN 0.700 nan 8.270 nan 0.000 0.457 9 E N -0.430 119.659 120.200 -0.185 0.000 2.206 9 E HA -0.095 4.255 4.350 0.000 0.000 0.195 9 E C 1.767 178.197 176.600 -0.283 0.000 0.935 9 E CA 0.125 56.402 56.400 -0.205 0.000 0.875 9 E CB 0.171 29.739 29.700 -0.220 0.000 0.841 9 E HN 0.023 nan 8.360 nan 0.000 0.477 10 Q N 0.194 119.702 119.800 -0.487 0.000 2.135 10 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 10 Q C 0.010 175.582 176.000 -0.713 0.000 0.981 10 Q CA 1.197 56.580 55.803 -0.699 0.000 0.856 10 Q CB 0.145 28.216 28.738 -1.112 0.000 0.902 10 Q HN 0.245 nan 8.270 nan 0.000 0.425 11 W N 0.941 122.227 121.300 -0.023 0.000 1.986 11 W HA 0.306 4.966 4.660 0.000 0.000 0.287 11 W C -1.896 174.613 176.519 -0.016 0.000 0.866 11 W CA -1.929 55.413 57.345 -0.005 0.000 2.056 11 W CB 0.817 30.285 29.460 0.014 0.000 2.290 11 W HN 0.176 nan 8.180 nan 0.000 0.396 12 P HA -0.257 nan 4.420 nan 0.000 0.218 12 P C 1.486 178.830 177.300 0.073 0.000 1.146 12 P CA 1.861 64.991 63.100 0.051 0.000 0.813 12 P CB 0.151 31.856 31.700 0.008 0.000 0.778 13 Q N -0.865 118.997 119.800 0.103 0.000 2.451 13 Q HA -0.010 4.330 4.340 0.000 0.000 0.206 13 Q C 0.101 176.149 176.000 0.082 0.000 0.947 13 Q CA 0.570 56.423 55.803 0.084 0.000 0.937 13 Q CB -0.745 28.047 28.738 0.090 0.000 1.025 13 Q HN 0.180 nan 8.270 nan 0.000 0.511 14 c N 4.105 122.771 118.600 0.109 0.000 2.288 14 c HA 0.328 4.898 4.570 0.000 0.000 0.328 14 c C -1.260 172.870 174.090 0.067 0.000 1.071 14 c CA -1.285 55.092 56.329 0.080 0.000 1.594 14 c CB 0.667 43.229 42.510 0.087 0.000 1.700 14 c HN 0.308 nan 8.230 nan 0.000 0.436 15 P HA -0.174 nan 4.420 nan 0.000 0.218 15 P C 1.550 178.870 177.300 0.033 0.000 1.146 15 P CA 1.927 65.048 63.100 0.035 0.000 0.813 15 P CB -0.155 31.559 31.700 0.024 0.000 0.778 16 T N -2.475 112.096 114.554 0.028 0.000 2.951 16 T HA -0.050 4.301 4.350 0.000 0.000 0.268 16 T C 1.936 176.656 174.700 0.033 0.000 1.073 16 T CA 0.575 62.688 62.100 0.023 0.000 1.134 16 T CB -1.277 67.597 68.868 0.009 0.000 0.884 16 T HN 0.073 nan 8.240 nan 0.000 0.479 17 I N 1.145 121.744 120.570 0.048 0.000 2.399 17 I HA -0.170 4.000 4.170 0.000 0.000 0.254 17 I C 2.249 178.399 176.117 0.054 0.000 1.146 17 I CA 1.417 62.758 61.300 0.067 0.000 1.412 17 I CB -0.424 37.647 38.000 0.118 0.000 1.076 17 I HN 0.302 nan 8.210 nan 0.000 0.432 18 K N 0.495 120.921 120.400 0.042 0.000 2.374 18 K HA 0.107 4.427 4.320 0.000 0.000 0.196 18 K C 0.473 177.088 176.600 0.026 0.000 1.023 18 K CA -0.007 56.297 56.287 0.029 0.000 1.103 18 K CB 0.175 32.689 32.500 0.023 0.000 0.848 18 K HN 0.254 nan 8.250 nan 0.000 0.528 19 E N 1.982 122.201 120.200 0.030 0.000 2.167 19 E HA 0.133 4.483 4.350 0.000 0.000 0.284 19 E C -0.792 175.830 176.600 0.037 0.000 1.016 19 E CA -0.447 55.971 56.400 0.030 0.000 0.817 19 E CB 0.702 30.420 29.700 0.030 0.000 1.080 19 E HN -0.027 nan 8.360 nan 0.000 0.397 20 I N 5.338 125.926 120.570 0.030 0.000 2.304 20 I HA 0.257 4.427 4.170 0.000 0.000 0.291 20 I C 0.667 176.802 176.117 0.030 0.000 1.018 20 I CA -0.208 61.108 61.300 0.026 0.000 1.260 20 I CB 0.863 38.867 38.000 0.008 0.000 1.390 20 I HN 0.511 nan 8.210 nan 0.000 0.475 21 R N 3.563 124.095 120.500 0.054 0.000 2.606 21 R HA 0.447 4.787 4.340 0.000 0.000 0.249 21 R C -0.471 175.771 176.300 -0.097 0.000 1.127 21 R CA -0.808 55.332 56.100 0.067 0.000 1.133 21 R CB 1.021 31.500 30.300 0.299 0.000 1.243 21 R HN 0.406 nan 8.270 nan 0.000 0.558 22 D N 0.808 121.098 120.400 -0.183 0.000 2.469 22 D HA 0.017 4.658 4.640 0.000 0.000 0.251 22 D C 0.132 176.098 176.300 -0.557 0.000 1.173 22 D CA -0.275 53.548 54.000 -0.295 0.000 0.882 22 D CB 1.466 42.181 40.800 -0.141 0.000 1.129 22 D HN 0.588 nan 8.370 nan 0.000 0.549 23 Q N 2.710 122.033 119.800 -0.795 0.000 2.515 23 Q HA 0.155 4.495 4.340 0.000 0.000 0.212 23 Q C 1.013 176.819 176.000 -0.322 0.000 0.970 23 Q CA 0.472 55.740 55.803 -0.891 0.000 0.941 23 Q CB -0.034 28.247 28.738 -0.761 0.000 0.998 23 Q HN 0.543 nan 8.270 nan 0.000 0.518 24 G N 1.301 109.974 108.800 -0.211 0.000 2.641 24 G HA2 -0.297 3.663 3.960 0.000 0.000 0.254 24 G HA3 -0.297 3.663 3.960 0.000 0.000 0.254 24 G C -0.408 174.449 174.900 -0.071 0.000 1.315 24 G CA -0.046 44.995 45.100 -0.098 0.000 0.907 24 G HN 0.446 nan 8.290 nan 0.000 0.572 25 S N -0.264 115.416 115.700 -0.033 0.000 3.940 25 S HA 0.481 4.951 4.470 0.000 0.000 0.210 25 S C -0.018 174.585 174.600 0.005 0.000 1.419 25 S CA 0.345 58.537 58.200 -0.015 0.000 0.912 25 S CB 0.002 63.199 63.200 -0.006 0.000 1.489 25 S HN 1.599 nan 8.310 nan 0.000 0.469 26 C N 1.197 120.500 119.300 0.005 0.000 3.113 26 C HA 0.649 5.110 4.460 0.000 0.000 0.376 26 C C 0.650 175.674 174.990 0.057 0.000 1.077 26 C CA -0.603 58.441 59.018 0.043 0.000 1.253 26 C CB 0.507 28.280 27.740 0.054 0.000 1.637 26 C HN 0.725 nan 8.230 nan 0.000 0.535 27 G N 3.627 112.491 108.800 0.107 0.000 3.458 27 G HA2 0.363 4.323 3.960 0.000 0.000 0.256 27 G HA3 0.363 4.323 3.960 0.000 0.000 0.256 27 G C 0.704 175.770 174.900 0.277 0.000 0.938 27 G CA 0.436 45.628 45.100 0.153 0.000 1.890 27 G HN 1.339 nan 8.290 nan 0.000 0.639 28 S N -1.017 114.781 115.700 0.164 0.000 2.574 28 S HA -0.023 4.447 4.470 0.000 0.000 0.242 28 S C 1.943 176.512 174.600 -0.051 0.000 0.982 28 S CA 0.094 58.298 58.200 0.006 0.000 0.977 28 S CB -0.721 62.539 63.200 0.099 0.000 0.814 28 S HN 0.728 nan 8.310 nan 0.000 0.464 29 C N 0.491 119.843 119.300 0.086 0.000 2.432 29 C HA 0.092 4.552 4.460 0.000 0.000 0.282 29 C C 2.560 177.617 174.990 0.111 0.000 1.388 29 C CA -0.082 59.001 59.018 0.109 0.000 1.777 29 C CB -1.928 25.869 27.740 0.094 0.000 1.882 29 C HN 0.888 nan 8.230 nan 0.000 0.520 30 W N 2.275 123.637 121.300 0.103 0.000 2.374 30 W HA 0.097 4.757 4.660 0.000 0.000 0.288 30 W C 2.005 178.557 176.519 0.055 0.000 1.218 30 W CA 1.260 58.645 57.345 0.066 0.000 1.245 30 W CB -1.272 28.213 29.460 0.043 0.000 1.126 30 W HN 0.449 nan 8.180 nan 0.000 0.545 31 A N 0.443 122.742 122.820 -0.868 0.000 1.903 31 A HA 0.046 4.366 4.320 0.000 0.000 0.213 31 A C 1.833 179.100 177.584 -0.528 0.000 1.185 31 A CA 0.749 52.227 52.037 -0.931 0.000 0.628 31 A CB -1.327 16.904 19.000 -1.280 0.000 0.830 31 A HN 0.134 nan 8.150 nan 0.000 0.446 32 F N 0.780 120.524 119.950 -0.342 0.000 2.216 32 F HA -0.056 4.471 4.527 0.000 0.000 0.300 32 F C 2.532 178.267 175.800 -0.108 0.000 1.085 32 F CA 1.316 59.206 58.000 -0.183 0.000 1.326 32 F CB -0.393 38.520 39.000 -0.144 0.000 1.027 32 F HN 0.303 nan 8.300 nan 0.000 0.497 33 G N -0.922 107.909 108.800 0.052 0.000 2.396 33 G HA2 -0.082 3.879 3.960 0.000 0.000 0.214 33 G HA3 -0.082 3.879 3.960 0.000 0.000 0.214 33 G C 1.862 176.764 174.900 0.002 0.000 1.166 33 G CA 0.668 45.798 45.100 0.050 0.000 0.793 33 G HN 0.429 nan 8.290 nan 0.000 0.533 34 A N 0.885 123.686 122.820 -0.032 0.000 1.845 34 A HA 0.008 4.329 4.320 0.000 0.000 0.215 34 A C 2.696 180.229 177.584 -0.086 0.000 1.195 34 A CA 2.712 54.723 52.037 -0.043 0.000 0.616 34 A CB -1.104 17.878 19.000 -0.030 0.000 0.832 34 A HN 0.936 nan 8.150 nan 0.000 0.443 35 V N -1.889 117.928 119.914 -0.161 0.000 2.720 35 V HA -0.194 3.926 4.120 0.000 0.000 0.256 35 V C 1.700 177.724 176.094 -0.116 0.000 1.082 35 V CA 2.514 64.712 62.300 -0.170 0.000 1.101 35 V CB -0.863 30.797 31.823 -0.271 0.000 0.693 35 V HN 0.615 nan 8.190 nan 0.000 0.479 36 E N 0.969 121.122 120.200 -0.079 0.000 2.122 36 E HA 0.175 4.525 4.350 0.000 0.000 0.190 36 E C 2.375 178.965 176.600 -0.016 0.000 0.977 36 E CA 1.026 57.410 56.400 -0.026 0.000 0.820 36 E CB -0.264 29.453 29.700 0.029 0.000 0.770 36 E HN 0.695 nan 8.360 nan 0.000 0.462 37 A N 0.942 123.752 122.820 -0.016 0.000 1.929 37 A HA -0.096 4.224 4.320 0.000 0.000 0.216 37 A C 2.108 179.669 177.584 -0.038 0.000 1.176 37 A CA 0.739 52.768 52.037 -0.014 0.000 0.628 37 A CB -0.427 18.572 19.000 -0.003 0.000 0.816 37 A HN 0.115 nan 8.150 nan 0.000 0.444 38 I N -0.231 120.309 120.570 -0.050 0.000 2.226 38 I HA -0.244 3.927 4.170 0.000 0.000 0.245 38 I C 2.717 178.799 176.117 -0.059 0.000 1.100 38 I CA 1.413 62.676 61.300 -0.062 0.000 1.374 38 I CB -0.200 37.759 38.000 -0.068 0.000 1.057 38 I HN 0.227 nan 8.210 nan 0.000 0.413 39 S N 0.522 116.189 115.700 -0.054 0.000 2.353 39 S HA -0.224 4.246 4.470 0.000 0.000 0.222 39 S C 1.626 176.200 174.600 -0.043 0.000 1.035 39 S CA 1.728 59.900 58.200 -0.045 0.000 1.025 39 S CB -0.410 62.767 63.200 -0.038 0.000 0.902 39 S HN 0.451 nan 8.310 nan 0.000 0.440 40 D N 0.973 121.347 120.400 -0.044 0.000 2.104 40 D HA -0.090 4.551 4.640 0.000 0.000 0.194 40 D C 2.110 178.344 176.300 -0.110 0.000 0.994 40 D CA 1.069 55.030 54.000 -0.065 0.000 0.830 40 D CB -0.284 40.483 40.800 -0.054 0.000 0.959 40 D HN 0.345 nan 8.370 nan 0.000 0.452 41 R N 0.013 120.465 120.500 -0.079 0.000 2.115 41 R HA 0.082 4.422 4.340 0.000 0.000 0.226 41 R C 2.551 178.881 176.300 0.050 0.000 1.100 41 R CA 0.286 56.377 56.100 -0.015 0.000 0.980 41 R CB -0.139 30.114 30.300 -0.078 0.000 0.875 41 R HN 0.231 nan 8.270 nan 0.000 0.445 42 I N 0.004 120.562 120.570 -0.020 0.000 2.286 42 I HA -0.368 3.802 4.170 0.000 0.000 0.248 42 I C 2.699 178.813 176.117 -0.005 0.000 1.115 42 I CA 0.964 62.258 61.300 -0.011 0.000 1.392 42 I CB -0.278 37.705 38.000 -0.029 0.000 1.065 42 I HN 0.300 nan 8.210 nan 0.000 0.418 43 c N 1.093 119.674 118.600 -0.032 0.000 2.453 43 c HA -0.104 4.466 4.570 0.000 0.000 0.277 43 c C 2.734 176.765 174.090 -0.097 0.000 1.262 43 c CA 0.628 56.928 56.329 -0.047 0.000 1.718 43 c CB -0.807 41.676 42.510 -0.046 0.000 2.031 43 c HN 0.406 nan 8.230 nan 0.000 0.480 44 I N -0.121 120.319 120.570 -0.216 0.000 2.286 44 I HA -0.188 3.982 4.170 0.000 0.000 0.248 44 I C 1.676 177.566 176.117 -0.378 0.000 1.115 44 I CA 1.701 62.726 61.300 -0.458 0.000 1.392 44 I CB -0.487 36.978 38.000 -0.892 0.000 1.065 44 I HN 0.457 nan 8.210 nan 0.000 0.418 45 H N -0.372 118.614 119.070 -0.141 0.000 2.517 45 H HA 0.105 4.662 4.556 0.000 0.000 0.282 45 H C 0.610 175.912 175.328 -0.044 0.000 1.023 45 H CA 0.040 56.042 56.048 -0.076 0.000 1.169 45 H CB -0.062 29.654 29.762 -0.077 0.000 1.454 45 H HN 0.263 nan 8.280 nan 0.000 0.556 46 T N -2.030 112.537 114.554 0.022 0.000 2.929 46 T HA 0.294 4.644 4.350 0.000 0.000 0.284 46 T C 0.545 175.250 174.700 0.009 0.000 1.014 46 T CA -1.176 60.937 62.100 0.022 0.000 1.051 46 T CB 1.607 70.485 68.868 0.016 0.000 1.028 46 T HN 0.097 nan 8.240 nan 0.000 0.485 47 N N 0.000 118.709 118.700 0.015 0.000 0.000 47 N HA 0.000 4.740 4.740 0.000 0.000 0.000 47 N CA 0.000 53.059 53.050 0.015 0.000 0.000 47 N CB 0.000 38.496 38.487 0.014 0.000 0.000 47 N HN 0.000 nan 8.380 nan 0.000 0.000