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 1kd1_1_V DATA FIRST_RESID 4 DATA SEQUENCE RECDYCGTDI EPGTGTMFVH KDGATTHFCS SKCENNADLG REARNLEWTD DATA SEQUENCE TAR 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.279 176.300 -0.035 0.000 0.893 4 R CA 0.000 56.063 56.100 -0.062 0.000 0.921 4 R CB 0.000 30.243 30.300 -0.095 0.000 0.687 5 E N 0.954 121.124 120.200 -0.049 0.000 2.212 5 E HA 0.281 4.631 4.350 -0.000 0.000 0.268 5 E C -1.014 175.583 176.600 -0.004 0.000 0.902 5 E CA -0.673 55.716 56.400 -0.018 0.000 0.779 5 E CB 2.010 31.694 29.700 -0.026 0.000 1.172 5 E HN 0.531 nan 8.360 nan 0.000 0.409 6 C N 4.492 123.812 119.300 0.034 0.000 2.627 6 C HA 0.102 4.562 4.460 -0.000 0.000 0.404 6 C C 0.983 175.984 174.990 0.019 0.000 1.340 6 C CA -0.412 58.642 59.018 0.061 0.000 1.758 6 C CB -0.677 27.140 27.740 0.128 0.000 2.501 6 C HN 0.750 nan 8.230 nan 0.000 0.588 7 D N 2.904 123.294 120.400 -0.017 0.000 2.403 7 D HA -0.078 4.562 4.640 -0.000 0.000 0.227 7 D C 0.817 177.099 176.300 -0.030 0.000 0.995 7 D CA 1.276 55.249 54.000 -0.045 0.000 0.928 7 D CB 0.109 40.876 40.800 -0.055 0.000 0.887 7 D HN 0.879 nan 8.370 nan 0.000 0.529 8 Y N 0.270 120.492 120.300 -0.130 0.000 2.543 8 Y HA -0.039 4.511 4.550 -0.000 0.000 0.249 8 Y C 2.433 178.301 175.900 -0.053 0.000 1.081 8 Y CA 0.693 58.755 58.100 -0.063 0.000 1.336 8 Y CB -0.655 37.836 38.460 0.053 0.000 1.208 8 Y HN 0.092 nan 8.280 nan 0.000 0.502 9 C N 0.426 119.728 119.300 0.004 0.000 2.467 9 C HA 0.354 4.814 4.460 -0.000 0.000 0.279 9 C C 2.028 176.952 174.990 -0.109 0.000 1.347 9 C CA 1.240 60.173 59.018 -0.142 0.000 1.748 9 C CB -0.656 27.118 27.740 0.057 0.000 1.977 9 C HN 1.021 nan 8.230 nan 0.000 0.501 10 G N 0.276 109.058 108.800 -0.029 0.000 2.218 10 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 10 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 10 G C 0.328 175.230 174.900 0.003 0.000 0.994 10 G CA 0.791 45.871 45.100 -0.032 0.000 0.637 10 G HN 1.238 nan 8.290 nan 0.000 0.505 11 T N -0.032 114.546 114.554 0.040 0.000 2.813 11 T HA 0.476 4.826 4.350 -0.000 0.000 0.297 11 T C -0.068 174.661 174.700 0.049 0.000 1.036 11 T CA 0.047 62.178 62.100 0.052 0.000 1.044 11 T CB 1.401 70.323 68.868 0.088 0.000 0.993 11 T HN 0.128 nan 8.240 nan 0.000 0.535 12 D N 0.983 121.407 120.400 0.040 0.000 2.389 12 D HA 0.206 4.846 4.640 -0.000 0.000 0.247 12 D C 0.185 176.515 176.300 0.049 0.000 1.128 12 D CA 0.076 54.096 54.000 0.033 0.000 0.884 12 D CB 0.737 41.551 40.800 0.024 0.000 1.194 12 D HN 0.499 nan 8.370 nan 0.000 0.441 13 I N 1.963 122.561 120.570 0.047 0.000 2.312 13 I HA -0.021 4.149 4.170 -0.000 0.000 0.291 13 I C 0.751 176.898 176.117 0.050 0.000 1.031 13 I CA -0.613 60.725 61.300 0.064 0.000 1.293 13 I CB 0.829 38.876 38.000 0.079 0.000 1.403 13 I HN 0.227 nan 8.210 nan 0.000 0.484 14 E N 10.905 131.137 120.200 0.053 0.000 2.491 14 E HA 0.060 4.410 4.350 -0.000 0.000 0.250 14 E C -2.111 174.514 176.600 0.042 0.000 1.061 14 E CA -1.307 55.119 56.400 0.043 0.000 0.942 14 E CB 0.281 30.006 29.700 0.042 0.000 0.957 14 E HN 0.210 nan 8.360 nan 0.000 0.480 15 P HA -0.029 nan 4.420 nan 0.000 0.266 15 P C 0.486 177.808 177.300 0.035 0.000 1.180 15 P CA 1.097 64.217 63.100 0.033 0.000 0.765 15 P CB 0.459 32.173 31.700 0.024 0.000 0.806 16 G N 0.797 109.620 108.800 0.039 0.000 2.273 16 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.280 16 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.280 16 G C -0.038 174.886 174.900 0.041 0.000 1.047 16 G CA 0.439 45.562 45.100 0.037 0.000 0.869 16 G HN 0.803 nan 8.290 nan 0.000 0.502 17 T N -1.413 113.173 114.554 0.053 0.000 2.821 17 T HA 0.883 5.233 4.350 -0.000 0.000 0.306 17 T C 0.447 175.197 174.700 0.083 0.000 1.313 17 T CA 0.752 62.887 62.100 0.059 0.000 1.012 17 T CB 1.931 70.832 68.868 0.056 0.000 1.298 17 T HN 2.165 nan 8.240 nan 0.000 0.502 18 G N 0.923 109.776 108.800 0.088 0.000 2.712 18 G HA2 0.140 4.100 3.960 -0.000 0.000 0.683 18 G HA3 0.140 4.100 3.960 -0.000 0.000 0.683 18 G C -0.750 174.224 174.900 0.124 0.000 1.320 18 G CA -0.486 44.688 45.100 0.123 0.000 0.847 18 G HN 0.900 nan 8.290 nan 0.000 0.553 19 T N 0.774 115.426 114.554 0.163 0.000 2.893 19 T HA 0.679 5.029 4.350 -0.000 0.000 0.291 19 T C 0.106 174.913 174.700 0.180 0.000 1.028 19 T CA -0.382 61.803 62.100 0.142 0.000 0.995 19 T CB 1.764 70.691 68.868 0.099 0.000 1.051 19 T HN 0.815 nan 8.240 nan 0.000 0.470 20 M N 3.865 123.506 119.600 0.069 0.000 2.072 20 M HA 0.535 5.015 4.480 -0.000 0.000 0.331 20 M C -1.669 174.663 176.300 0.053 0.000 1.004 20 M CA -0.881 54.365 55.300 -0.089 0.000 0.952 20 M CB 0.536 32.919 32.600 -0.360 0.000 1.511 20 M HN 0.634 nan 8.290 nan 0.000 0.422 21 F N 5.985 125.934 119.950 -0.002 0.000 2.411 21 F HA 0.510 5.037 4.527 -0.000 0.000 0.350 21 F C -1.180 174.556 175.800 -0.108 0.000 1.114 21 F CA -0.509 57.470 58.000 -0.034 0.000 1.135 21 F CB 0.940 39.970 39.000 0.049 0.000 1.120 21 F HN 0.265 nan 8.300 nan 0.000 0.495 22 V N 7.084 126.525 119.914 -0.789 0.000 2.364 22 V HA 0.213 4.333 4.120 -0.000 0.000 0.272 22 V C 0.385 175.843 176.094 -1.059 0.000 1.036 22 V CA -0.700 61.231 62.300 -0.615 0.000 0.880 22 V CB 0.476 32.106 31.823 -0.321 0.000 0.991 22 V HN 0.699 nan 8.190 nan 0.000 0.460 23 H N 3.183 121.878 119.070 -0.626 0.000 2.597 23 H HA 0.148 4.704 4.556 -0.000 0.000 0.370 23 H C 1.056 176.257 175.328 -0.211 0.000 1.281 23 H CA -0.187 55.632 56.048 -0.381 0.000 1.422 23 H CB 1.508 31.223 29.762 -0.080 0.000 1.524 23 H HN 0.557 nan 8.280 nan 0.000 0.607 24 K N 0.696 121.121 120.400 0.040 0.000 2.044 24 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 24 K C 1.233 177.844 176.600 0.019 0.000 1.049 24 K CA 2.252 58.553 56.287 0.023 0.000 0.927 24 K CB -0.116 32.419 32.500 0.058 0.000 0.713 24 K HN 0.641 nan 8.250 nan 0.000 0.443 25 D N -1.802 118.621 120.400 0.039 0.000 2.264 25 D HA -0.052 4.588 4.640 -0.000 0.000 0.208 25 D C 1.265 177.567 176.300 0.003 0.000 0.966 25 D CA 1.347 55.357 54.000 0.016 0.000 0.864 25 D CB 0.015 40.821 40.800 0.009 0.000 0.933 25 D HN 0.500 nan 8.370 nan 0.000 0.499 26 G N -0.711 108.092 108.800 0.005 0.000 2.255 26 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.196 26 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.196 26 G C 0.505 175.407 174.900 0.003 0.000 0.998 26 G CA 0.138 45.232 45.100 -0.010 0.000 0.656 26 G HN 0.744 nan 8.290 nan 0.000 0.490 27 A N 0.170 122.999 122.820 0.015 0.000 2.507 27 A HA 0.592 4.912 4.320 -0.000 0.000 0.235 27 A C 0.556 178.225 177.584 0.142 0.000 1.070 27 A CA 1.626 53.665 52.037 0.003 0.000 0.768 27 A CB 0.296 19.185 19.000 -0.184 0.000 1.011 27 A HN 0.766 nan 8.150 nan 0.000 0.502 28 T N 1.327 115.954 114.554 0.122 0.000 2.841 28 T HA 0.608 4.958 4.350 -0.000 0.000 0.283 28 T C -0.585 174.222 174.700 0.177 0.000 1.000 28 T CA -0.130 62.048 62.100 0.129 0.000 0.977 28 T CB 1.312 70.219 68.868 0.065 0.000 0.979 28 T HN 0.622 nan 8.240 nan 0.000 0.446 29 T N 3.445 118.088 114.554 0.147 0.000 2.930 29 T HA 0.327 4.677 4.350 -0.000 0.000 0.313 29 T C -0.880 173.759 174.700 -0.102 0.000 1.019 29 T CA -0.678 61.471 62.100 0.083 0.000 1.004 29 T CB 0.237 69.234 68.868 0.216 0.000 0.987 29 T HN 0.496 nan 8.240 nan 0.000 0.456 30 H N 2.039 121.053 119.070 -0.093 0.000 2.620 30 H HA 0.520 5.076 4.556 -0.000 0.000 0.313 30 H C -0.586 174.656 175.328 -0.144 0.000 1.075 30 H CA -0.302 55.734 56.048 -0.020 0.000 1.397 30 H CB 0.296 30.068 29.762 0.018 0.000 1.446 30 H HN 0.454 nan 8.280 nan 0.000 0.493 31 F N 0.680 120.738 119.950 0.180 0.000 2.492 31 F HA 0.198 4.725 4.527 -0.000 0.000 0.327 31 F C 1.170 177.047 175.800 0.128 0.000 1.079 31 F CA -0.842 57.240 58.000 0.137 0.000 0.967 31 F CB 1.279 40.313 39.000 0.057 0.000 1.169 31 F HN 0.719 nan 8.300 nan 0.000 0.472 32 C N -0.961 118.524 119.300 0.309 0.000 2.590 32 C HA 0.455 4.915 4.460 -0.000 0.000 0.272 32 C C 0.621 175.717 174.990 0.178 0.000 1.338 32 C CA 0.409 59.553 59.018 0.209 0.000 1.746 32 C CB -1.310 26.536 27.740 0.178 0.000 2.020 32 C HN 0.724 nan 8.230 nan 0.000 0.531 33 S N -0.037 115.782 115.700 0.198 0.000 2.625 33 S HA 0.488 4.958 4.470 -0.000 0.000 0.271 33 S C 0.488 175.105 174.600 0.029 0.000 1.161 33 S CA 0.439 58.702 58.200 0.105 0.000 0.820 33 S CB 1.035 64.291 63.200 0.094 0.000 1.137 33 S HN 0.822 nan 8.310 nan 0.000 0.470 34 S N 0.965 116.643 115.700 -0.037 0.000 2.383 34 S HA -0.156 4.314 4.470 -0.000 0.000 0.227 34 S C 1.700 176.229 174.600 -0.119 0.000 1.026 34 S CA 1.237 59.368 58.200 -0.116 0.000 0.981 34 S CB -0.763 62.380 63.200 -0.095 0.000 0.818 34 S HN 0.812 nan 8.310 nan 0.000 0.472 35 K N 0.528 120.893 120.400 -0.058 0.000 2.044 35 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 35 K C 2.063 178.672 176.600 0.016 0.000 1.049 35 K CA 1.935 58.192 56.287 -0.051 0.000 0.927 35 K CB -0.599 31.854 32.500 -0.078 0.000 0.713 35 K HN 0.551 nan 8.250 nan 0.000 0.443 36 C N 1.038 120.393 119.300 0.093 0.000 2.466 36 C HA 0.014 4.474 4.460 -0.000 0.000 0.278 36 C C 2.295 177.084 174.990 -0.334 0.000 1.288 36 C CA 0.462 59.524 59.018 0.074 0.000 1.722 36 C CB -0.717 27.263 27.740 0.401 0.000 2.017 36 C HN 0.575 nan 8.230 nan 0.000 0.488 37 E N 1.452 121.369 120.200 -0.470 0.000 2.033 37 E HA -0.230 4.120 4.350 -0.000 0.000 0.199 37 E C 1.790 178.048 176.600 -0.570 0.000 1.011 37 E CA 1.377 57.137 56.400 -1.065 0.000 0.815 37 E CB -0.356 28.745 29.700 -0.998 0.000 0.755 37 E HN 0.610 nan 8.360 nan 0.000 0.451 38 N N 0.840 119.327 118.700 -0.354 0.000 2.149 38 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 38 N C 1.485 176.911 175.510 -0.140 0.000 1.019 38 N CA 1.116 54.033 53.050 -0.221 0.000 0.857 38 N CB -0.402 37.993 38.487 -0.154 0.000 0.997 38 N HN 0.174 nan 8.380 nan 0.000 0.426 39 N N 0.647 119.286 118.700 -0.102 0.000 2.216 39 N HA 0.004 4.744 4.740 -0.000 0.000 0.183 39 N C 1.721 177.240 175.510 0.016 0.000 1.017 39 N CA 1.112 54.189 53.050 0.046 0.000 0.861 39 N CB -0.095 38.564 38.487 0.287 0.000 0.986 39 N HN 0.227 nan 8.380 nan 0.000 0.428 40 A N 0.718 123.411 122.820 -0.211 0.000 1.872 40 A HA -0.104 4.216 4.320 -0.000 0.000 0.214 40 A C 1.586 179.154 177.584 -0.026 0.000 1.187 40 A CA 1.344 53.334 52.037 -0.079 0.000 0.614 40 A CB -0.396 18.516 19.000 -0.146 0.000 0.826 40 A HN 0.140 nan 8.150 nan 0.000 0.442 41 D N 0.054 120.377 120.400 -0.127 0.000 2.311 41 D HA -0.086 4.553 4.640 -0.000 0.000 0.212 41 D C 1.537 177.809 176.300 -0.047 0.000 0.972 41 D CA 0.760 54.692 54.000 -0.113 0.000 0.887 41 D CB -0.144 40.547 40.800 -0.181 0.000 0.915 41 D HN 0.443 nan 8.370 nan 0.000 0.497 42 L N -0.580 120.632 121.223 -0.019 0.000 2.599 42 L HA 0.104 4.444 4.340 -0.000 0.000 0.230 42 L C 1.562 178.456 176.870 0.041 0.000 1.141 42 L CA 0.398 55.245 54.840 0.012 0.000 0.877 42 L CB -0.068 42.008 42.059 0.028 0.000 1.009 42 L HN 0.089 nan 8.230 nan 0.000 0.447 43 G N 0.621 109.455 108.800 0.056 0.000 2.159 43 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.256 43 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.256 43 G C 0.334 175.296 174.900 0.103 0.000 0.977 43 G CA -0.168 44.977 45.100 0.076 0.000 0.652 43 G HN 0.351 nan 8.290 nan 0.000 0.531 44 R N 0.533 121.115 120.500 0.137 0.000 2.531 44 R HA 0.521 4.861 4.340 -0.000 0.000 0.273 44 R C -0.009 176.418 176.300 0.213 0.000 1.070 44 R CA -0.211 55.984 56.100 0.159 0.000 1.112 44 R CB 0.703 31.117 30.300 0.189 0.000 1.049 44 R HN 0.460 nan 8.270 nan 0.000 0.508 45 E N 0.962 121.226 120.200 0.107 0.000 2.151 45 E HA 0.197 4.547 4.350 -0.000 0.000 0.275 45 E C 0.267 176.778 176.600 -0.149 0.000 0.936 45 E CA -0.421 55.989 56.400 0.016 0.000 0.777 45 E CB 1.801 31.492 29.700 -0.015 0.000 1.108 45 E HN 0.700 nan 8.360 nan 0.000 0.401 46 A N 4.095 126.633 122.820 -0.470 0.000 2.009 46 A HA -0.292 4.028 4.320 -0.000 0.000 0.222 46 A C 1.869 179.190 177.584 -0.439 0.000 1.175 46 A CA 1.549 53.154 52.037 -0.720 0.000 0.651 46 A CB -0.419 17.936 19.000 -1.076 0.000 0.815 46 A HN 0.604 nan 8.150 nan 0.000 0.459 47 R N -0.379 119.947 120.500 -0.290 0.000 2.152 47 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 47 R C 0.826 177.028 176.300 -0.162 0.000 1.117 47 R CA 1.260 57.239 56.100 -0.201 0.000 0.981 47 R CB -0.422 29.796 30.300 -0.137 0.000 0.870 47 R HN 0.546 nan 8.270 nan 0.000 0.451 48 N N 0.601 119.217 118.700 -0.139 0.000 2.398 48 N HA 0.069 4.809 4.740 -0.000 0.000 0.188 48 N C 0.069 175.525 175.510 -0.089 0.000 1.122 48 N CA 0.415 53.414 53.050 -0.084 0.000 0.866 48 N CB 0.513 38.978 38.487 -0.037 0.000 0.970 48 N HN 0.155 nan 8.380 nan 0.000 0.462 49 L N 1.208 122.314 121.223 -0.196 0.000 2.265 49 L HA 0.257 4.597 4.340 -0.000 0.000 0.289 49 L C 1.220 177.874 176.870 -0.360 0.000 1.033 49 L CA -0.295 54.384 54.840 -0.269 0.000 0.814 49 L CB 1.684 43.445 42.059 -0.497 0.000 1.203 49 L HN -0.095 nan 8.230 nan 0.000 0.423 50 E N 3.505 123.626 120.200 -0.133 0.000 2.268 50 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 50 E C 1.426 178.014 176.600 -0.021 0.000 0.995 50 E CA 1.244 57.610 56.400 -0.057 0.000 0.836 50 E CB 0.133 29.858 29.700 0.041 0.000 0.763 50 E HN 0.772 nan 8.360 nan 0.000 0.491 51 W N 0.758 122.067 121.300 0.016 0.000 2.584 51 W HA 0.114 4.774 4.660 -0.000 0.000 0.264 51 W C 0.305 176.836 176.519 0.021 0.000 1.264 51 W CA 0.123 57.481 57.345 0.021 0.000 1.306 51 W CB -0.888 28.591 29.460 0.033 0.000 1.110 51 W HN -0.286 nan 8.180 nan 0.000 0.606 52 T N 3.299 117.469 114.554 -0.641 0.000 2.888 52 T HA -0.044 4.306 4.350 -0.000 0.000 0.301 52 T C 0.713 175.267 174.700 -0.243 0.000 1.001 52 T CA 0.290 62.045 62.100 -0.574 0.000 1.147 52 T CB 1.161 69.517 68.868 -0.853 0.000 0.931 52 T HN -0.095 nan 8.240 nan 0.000 0.541 53 D N 2.383 122.706 120.400 -0.128 0.000 2.149 53 D HA -0.088 4.552 4.640 -0.000 0.000 0.198 53 D C 2.154 178.388 176.300 -0.110 0.000 0.990 53 D CA 1.324 55.280 54.000 -0.074 0.000 0.839 53 D CB -0.168 40.613 40.800 -0.032 0.000 0.948 53 D HN 0.523 nan 8.370 nan 0.000 0.460 54 T N 0.342 114.797 114.554 -0.164 0.000 2.580 54 T HA -0.224 4.126 4.350 -0.000 0.000 0.265 54 T C 1.980 176.586 174.700 -0.157 0.000 1.063 54 T CA 2.057 64.056 62.100 -0.169 0.000 1.170 54 T CB -0.534 68.188 68.868 -0.244 0.000 0.863 54 T HN 0.229 nan 8.240 nan 0.000 0.418 55 A N 1.869 124.567 122.820 -0.202 0.000 1.948 55 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 55 A C 1.644 179.162 177.584 -0.110 0.000 1.177 55 A CA 1.225 53.162 52.037 -0.167 0.000 0.636 55 A CB -0.423 18.447 19.000 -0.216 0.000 0.815 55 A HN 0.442 nan 8.150 nan 0.000 0.449 56 R N 0.000 120.440 120.500 -0.099 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.066 56.100 -0.057 0.000 0.000 56 R CB 0.000 30.277 30.300 -0.038 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000