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 1yhq_1_U 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 0.000 176.282 176.300 -0.030 0.000 0.893 4 R CA 0.000 56.066 56.100 -0.056 0.000 0.921 4 R CB 0.000 30.246 30.300 -0.090 0.000 0.687 5 E N 1.021 121.195 120.200 -0.043 0.000 2.199 5 E HA 0.237 4.587 4.350 -0.000 0.000 0.269 5 E C -1.021 175.584 176.600 0.008 0.000 0.899 5 E CA -0.625 55.770 56.400 -0.010 0.000 0.772 5 E CB 1.838 31.527 29.700 -0.018 0.000 1.155 5 E HN 0.539 nan 8.360 nan 0.000 0.408 6 C N 4.977 124.307 119.300 0.051 0.000 2.648 6 C HA 0.044 4.504 4.460 -0.000 0.000 0.406 6 C C 1.041 176.058 174.990 0.046 0.000 1.406 6 C CA -0.388 58.681 59.018 0.084 0.000 1.610 6 C CB -0.866 26.967 27.740 0.154 0.000 2.451 6 C HN 0.736 nan 8.230 nan 0.000 0.608 7 D N 2.999 123.399 120.400 -0.000 0.000 2.411 7 D HA -0.097 4.543 4.640 -0.000 0.000 0.226 7 D C 0.806 177.108 176.300 0.003 0.000 0.988 7 D CA 1.350 55.332 54.000 -0.029 0.000 0.938 7 D CB 0.111 40.874 40.800 -0.062 0.000 0.883 7 D HN 0.903 nan 8.370 nan 0.000 0.525 8 Y N 0.134 120.388 120.300 -0.077 0.000 2.763 8 Y HA -0.048 4.502 4.550 -0.000 0.000 0.230 8 Y C 2.474 178.363 175.900 -0.019 0.000 1.030 8 Y CA 0.717 58.812 58.100 -0.008 0.000 1.462 8 Y CB -0.526 38.020 38.460 0.143 0.000 1.299 8 Y HN 0.112 nan 8.280 nan 0.000 0.491 9 C N 0.076 119.465 119.300 0.148 0.000 2.464 9 C HA 0.437 4.897 4.460 -0.000 0.000 0.278 9 C C 2.035 176.994 174.990 -0.052 0.000 1.375 9 C CA 0.753 59.751 59.018 -0.034 0.000 1.761 9 C CB -0.547 27.293 27.740 0.166 0.000 1.944 9 C HN 1.018 nan 8.230 nan 0.000 0.509 10 G N 0.570 109.374 108.800 0.008 0.000 2.213 10 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.236 10 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.236 10 G C 0.312 175.226 174.900 0.023 0.000 0.991 10 G CA 0.837 45.932 45.100 -0.008 0.000 0.629 10 G HN 1.167 nan 8.290 nan 0.000 0.517 11 T N -0.422 114.169 114.554 0.061 0.000 2.766 11 T HA 0.479 4.829 4.350 -0.000 0.000 0.295 11 T C -0.106 174.629 174.700 0.059 0.000 1.024 11 T CA 0.137 62.277 62.100 0.066 0.000 1.018 11 T CB 1.303 70.231 68.868 0.100 0.000 1.002 11 T HN 0.102 nan 8.240 nan 0.000 0.532 12 D N 0.721 121.151 120.400 0.049 0.000 2.350 12 D HA 0.260 4.900 4.640 -0.000 0.000 0.249 12 D C 0.132 176.465 176.300 0.054 0.000 1.119 12 D CA -0.104 53.919 54.000 0.040 0.000 0.886 12 D CB 0.812 41.629 40.800 0.028 0.000 1.195 12 D HN 0.491 nan 8.370 nan 0.000 0.437 13 I N 2.142 122.744 120.570 0.053 0.000 2.322 13 I HA -0.031 4.139 4.170 -0.000 0.000 0.292 13 I C 0.830 176.980 176.117 0.054 0.000 1.060 13 I CA -0.511 60.830 61.300 0.068 0.000 1.309 13 I CB 0.470 38.519 38.000 0.082 0.000 1.415 13 I HN 0.233 nan 8.210 nan 0.000 0.492 14 E N 10.957 131.189 120.200 0.054 0.000 2.585 14 E HA 0.018 4.368 4.350 -0.000 0.000 0.252 14 E C -2.122 174.504 176.600 0.042 0.000 0.981 14 E CA -1.086 55.340 56.400 0.043 0.000 0.943 14 E CB 0.339 30.064 29.700 0.042 0.000 0.923 14 E HN 0.232 nan 8.360 nan 0.000 0.486 15 P HA 0.041 nan 4.420 nan 0.000 0.265 15 P C 0.363 177.684 177.300 0.035 0.000 1.187 15 P CA 0.951 64.071 63.100 0.033 0.000 0.766 15 P CB 0.585 32.300 31.700 0.024 0.000 0.820 16 G N 0.909 109.732 108.800 0.039 0.000 2.225 16 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.264 16 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.264 16 G C -0.061 174.864 174.900 0.041 0.000 1.060 16 G CA 0.214 45.336 45.100 0.036 0.000 0.833 16 G HN 0.783 nan 8.290 nan 0.000 0.498 17 T N -1.493 113.093 114.554 0.053 0.000 2.769 17 T HA 0.885 5.235 4.350 -0.000 0.000 0.306 17 T C 0.512 175.261 174.700 0.081 0.000 1.400 17 T CA 0.856 62.991 62.100 0.059 0.000 1.007 17 T CB 1.702 70.603 68.868 0.055 0.000 1.392 17 T HN 2.206 nan 8.240 nan 0.000 0.500 18 G N 0.855 109.706 108.800 0.086 0.000 2.795 18 G HA2 0.104 4.064 3.960 -0.000 0.000 0.664 18 G HA3 0.104 4.064 3.960 -0.000 0.000 0.664 18 G C -0.693 174.278 174.900 0.118 0.000 1.381 18 G CA -0.368 44.803 45.100 0.118 0.000 0.853 18 G HN 0.927 nan 8.290 nan 0.000 0.545 19 T N 0.695 115.342 114.554 0.156 0.000 2.900 19 T HA 0.676 5.026 4.350 -0.000 0.000 0.295 19 T C 0.093 174.892 174.700 0.165 0.000 1.044 19 T CA -0.383 61.801 62.100 0.141 0.000 0.995 19 T CB 1.808 70.749 68.868 0.122 0.000 1.072 19 T HN 0.803 nan 8.240 nan 0.000 0.473 20 M N 3.583 123.223 119.600 0.067 0.000 2.114 20 M HA 0.557 5.037 4.480 -0.000 0.000 0.332 20 M C -1.723 174.618 176.300 0.068 0.000 1.014 20 M CA -0.905 54.349 55.300 -0.077 0.000 0.956 20 M CB 0.694 33.111 32.600 -0.305 0.000 1.551 20 M HN 0.648 nan 8.290 nan 0.000 0.427 21 F N 6.019 125.969 119.950 0.001 0.000 2.405 21 F HA 0.493 5.020 4.527 -0.000 0.000 0.355 21 F C -1.124 174.625 175.800 -0.085 0.000 1.121 21 F CA -0.552 57.440 58.000 -0.013 0.000 1.112 21 F CB 0.934 39.986 39.000 0.086 0.000 1.126 21 F HN 0.254 nan 8.300 nan 0.000 0.481 22 V N 7.148 126.612 119.914 -0.750 0.000 2.348 22 V HA 0.168 4.288 4.120 -0.000 0.000 0.270 22 V C 0.507 176.081 176.094 -0.866 0.000 1.037 22 V CA -0.673 61.287 62.300 -0.565 0.000 0.872 22 V CB 0.004 31.639 31.823 -0.314 0.000 1.002 22 V HN 0.676 nan 8.190 nan 0.000 0.464 23 H N 3.263 122.027 119.070 -0.510 0.000 2.745 23 H HA 0.062 4.618 4.556 -0.000 0.000 0.373 23 H C 1.166 176.387 175.328 -0.179 0.000 1.226 23 H CA 0.200 56.077 56.048 -0.285 0.000 1.435 23 H CB 1.409 31.156 29.762 -0.025 0.000 1.461 23 H HN 0.557 nan 8.280 nan 0.000 0.616 24 K N 0.823 121.254 120.400 0.052 0.000 2.032 24 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 24 K C 1.220 177.835 176.600 0.025 0.000 1.048 24 K CA 2.159 58.461 56.287 0.025 0.000 0.927 24 K CB -0.099 32.435 32.500 0.057 0.000 0.712 24 K HN 0.647 nan 8.250 nan 0.000 0.441 25 D N -1.724 118.705 120.400 0.049 0.000 2.348 25 D HA -0.040 4.600 4.640 -0.000 0.000 0.216 25 D C 1.210 177.516 176.300 0.010 0.000 0.970 25 D CA 1.229 55.243 54.000 0.023 0.000 0.889 25 D CB 0.142 40.951 40.800 0.016 0.000 0.912 25 D HN 0.506 nan 8.370 nan 0.000 0.524 26 G N -0.636 108.173 108.800 0.015 0.000 2.231 26 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.206 26 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.206 26 G C 0.552 175.459 174.900 0.012 0.000 0.996 26 G CA 0.180 45.280 45.100 -0.001 0.000 0.645 26 G HN 0.764 nan 8.290 nan 0.000 0.498 27 A N -0.004 122.830 122.820 0.023 0.000 2.492 27 A HA 0.613 4.933 4.320 -0.000 0.000 0.236 27 A C 0.531 178.192 177.584 0.128 0.000 1.078 27 A CA 1.642 53.684 52.037 0.008 0.000 0.773 27 A CB 0.307 19.212 19.000 -0.159 0.000 1.023 27 A HN 0.868 nan 8.150 nan 0.000 0.504 28 T N 1.041 115.667 114.554 0.120 0.000 2.881 28 T HA 0.592 4.942 4.350 -0.000 0.000 0.290 28 T C -0.740 174.050 174.700 0.150 0.000 1.000 28 T CA -0.205 61.971 62.100 0.127 0.000 0.978 28 T CB 1.492 70.389 68.868 0.050 0.000 0.997 28 T HN 0.635 nan 8.240 nan 0.000 0.443 29 T N 3.131 117.760 114.554 0.126 0.000 2.847 29 T HA 0.357 4.707 4.350 -0.000 0.000 0.291 29 T C -0.841 173.737 174.700 -0.202 0.000 0.998 29 T CA -0.662 61.443 62.100 0.008 0.000 0.967 29 T CB 0.366 69.275 68.868 0.068 0.000 0.954 29 T HN 0.489 nan 8.240 nan 0.000 0.441 30 H N 2.094 121.071 119.070 -0.156 0.000 2.652 30 H HA 0.470 5.026 4.556 -0.000 0.000 0.298 30 H C -0.584 174.639 175.328 -0.174 0.000 1.076 30 H CA -0.257 55.747 56.048 -0.073 0.000 1.360 30 H CB 0.169 29.923 29.762 -0.014 0.000 1.421 30 H HN 0.466 nan 8.280 nan 0.000 0.464 31 F N 0.991 121.035 119.950 0.156 0.000 2.458 31 F HA 0.176 4.703 4.527 -0.000 0.000 0.330 31 F C 1.230 177.099 175.800 0.114 0.000 1.082 31 F CA -0.799 57.274 58.000 0.121 0.000 0.995 31 F CB 1.167 40.193 39.000 0.044 0.000 1.170 31 F HN 0.690 nan 8.300 nan 0.000 0.478 32 C N -1.233 118.256 119.300 0.315 0.000 2.634 32 C HA 0.494 4.954 4.460 -0.000 0.000 0.268 32 C C 0.577 175.668 174.990 0.167 0.000 1.322 32 C CA 0.272 59.416 59.018 0.209 0.000 1.737 32 C CB -1.586 26.264 27.740 0.183 0.000 1.976 32 C HN 0.744 nan 8.230 nan 0.000 0.547 33 S N -0.190 115.613 115.700 0.172 0.000 2.661 33 S HA 0.450 4.920 4.470 -0.000 0.000 0.268 33 S C 0.426 175.021 174.600 -0.008 0.000 1.162 33 S CA 0.393 58.639 58.200 0.077 0.000 0.817 33 S CB 0.700 63.942 63.200 0.070 0.000 1.141 33 S HN 0.741 nan 8.310 nan 0.000 0.477 34 S N 0.819 116.484 115.700 -0.057 0.000 2.387 34 S HA -0.068 4.402 4.470 -0.000 0.000 0.226 34 S C 1.730 176.243 174.600 -0.145 0.000 1.026 34 S CA 1.057 59.178 58.200 -0.133 0.000 0.972 34 S CB -0.796 62.341 63.200 -0.106 0.000 0.814 34 S HN 0.805 nan 8.310 nan 0.000 0.477 35 K N 0.673 121.022 120.400 -0.084 0.000 2.059 35 K HA -0.177 4.143 4.320 -0.000 0.000 0.212 35 K C 2.109 178.693 176.600 -0.028 0.000 1.050 35 K CA 2.007 58.251 56.287 -0.072 0.000 0.927 35 K CB -0.672 31.771 32.500 -0.094 0.000 0.714 35 K HN 0.521 nan 8.250 nan 0.000 0.447 36 C N 0.976 120.293 119.300 0.029 0.000 2.453 36 C HA -0.025 4.435 4.460 -0.000 0.000 0.277 36 C C 2.353 177.051 174.990 -0.486 0.000 1.262 36 C CA 0.728 59.716 59.018 -0.050 0.000 1.718 36 C CB -0.775 27.129 27.740 0.273 0.000 2.031 36 C HN 0.589 nan 8.230 nan 0.000 0.480 37 E N 1.114 120.941 120.200 -0.622 0.000 2.049 37 E HA -0.207 4.143 4.350 -0.000 0.000 0.198 37 E C 1.858 178.079 176.600 -0.632 0.000 1.007 37 E CA 1.287 57.004 56.400 -1.138 0.000 0.809 37 E CB -0.261 28.827 29.700 -1.020 0.000 0.749 37 E HN 0.602 nan 8.360 nan 0.000 0.450 38 N N 0.820 119.285 118.700 -0.392 0.000 2.166 38 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 38 N C 1.447 176.857 175.510 -0.167 0.000 1.019 38 N CA 1.065 53.968 53.050 -0.244 0.000 0.856 38 N CB -0.372 38.016 38.487 -0.166 0.000 0.993 38 N HN 0.160 nan 8.380 nan 0.000 0.426 39 N N 0.887 119.502 118.700 -0.143 0.000 2.188 39 N HA -0.010 4.730 4.740 -0.000 0.000 0.184 39 N C 1.721 177.221 175.510 -0.016 0.000 1.018 39 N CA 1.124 54.175 53.050 0.003 0.000 0.858 39 N CB -0.181 38.433 38.487 0.212 0.000 0.989 39 N HN 0.221 nan 8.380 nan 0.000 0.426 40 A N 0.804 123.488 122.820 -0.226 0.000 1.898 40 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 40 A C 1.576 179.144 177.584 -0.027 0.000 1.181 40 A CA 1.460 53.467 52.037 -0.050 0.000 0.620 40 A CB -0.389 18.562 19.000 -0.082 0.000 0.819 40 A HN 0.135 nan 8.150 nan 0.000 0.442 41 D N -0.025 120.296 120.400 -0.133 0.000 2.263 41 D HA -0.073 4.567 4.640 -0.000 0.000 0.208 41 D C 1.528 177.799 176.300 -0.047 0.000 0.971 41 D CA 0.754 54.686 54.000 -0.115 0.000 0.867 41 D CB -0.164 40.529 40.800 -0.177 0.000 0.929 41 D HN 0.456 nan 8.370 nan 0.000 0.492 42 L N -0.529 120.682 121.223 -0.021 0.000 2.599 42 L HA 0.113 4.453 4.340 -0.000 0.000 0.230 42 L C 1.636 178.529 176.870 0.038 0.000 1.141 42 L CA 0.379 55.225 54.840 0.010 0.000 0.877 42 L CB -0.122 41.953 42.059 0.025 0.000 1.009 42 L HN 0.095 nan 8.230 nan 0.000 0.447 43 G N 0.443 109.274 108.800 0.052 0.000 2.179 43 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 43 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 43 G C 0.434 175.393 174.900 0.098 0.000 0.977 43 G CA -0.117 45.026 45.100 0.072 0.000 0.641 43 G HN 0.371 nan 8.290 nan 0.000 0.533 44 R N 0.905 121.481 120.500 0.126 0.000 2.643 44 R HA 0.449 4.789 4.340 -0.000 0.000 0.270 44 R C 0.053 176.466 176.300 0.189 0.000 1.061 44 R CA 0.197 56.385 56.100 0.146 0.000 1.107 44 R CB 0.498 30.907 30.300 0.181 0.000 0.999 44 R HN 0.491 nan 8.270 nan 0.000 0.460 45 E N 1.215 121.463 120.200 0.079 0.000 2.151 45 E HA 0.184 4.534 4.350 -0.000 0.000 0.275 45 E C 0.377 176.865 176.600 -0.187 0.000 0.936 45 E CA -0.399 55.990 56.400 -0.018 0.000 0.777 45 E CB 1.775 31.455 29.700 -0.033 0.000 1.108 45 E HN 0.696 nan 8.360 nan 0.000 0.401 46 A N 4.326 126.842 122.820 -0.506 0.000 1.971 46 A HA -0.306 4.014 4.320 -0.000 0.000 0.222 46 A C 1.880 179.211 177.584 -0.422 0.000 1.182 46 A CA 1.643 53.257 52.037 -0.705 0.000 0.649 46 A CB -0.477 17.935 19.000 -0.980 0.000 0.818 46 A HN 0.640 nan 8.150 nan 0.000 0.458 47 R N -0.305 120.025 120.500 -0.283 0.000 2.152 47 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 47 R C 0.769 176.973 176.300 -0.161 0.000 1.117 47 R CA 1.279 57.260 56.100 -0.197 0.000 0.981 47 R CB -0.524 29.695 30.300 -0.136 0.000 0.870 47 R HN 0.546 nan 8.270 nan 0.000 0.451 48 N N 0.830 119.444 118.700 -0.143 0.000 2.398 48 N HA 0.066 4.806 4.740 -0.000 0.000 0.188 48 N C 0.045 175.496 175.510 -0.099 0.000 1.122 48 N CA 0.448 53.443 53.050 -0.091 0.000 0.866 48 N CB 0.461 38.920 38.487 -0.046 0.000 0.970 48 N HN 0.185 nan 8.380 nan 0.000 0.462 49 L N 1.168 122.270 121.223 -0.202 0.000 2.277 49 L HA 0.249 4.589 4.340 -0.000 0.000 0.284 49 L C 1.378 178.044 176.870 -0.341 0.000 1.028 49 L CA -0.307 54.373 54.840 -0.267 0.000 0.835 49 L CB 1.656 43.422 42.059 -0.488 0.000 1.215 49 L HN -0.090 nan 8.230 nan 0.000 0.425 50 E N 3.595 123.727 120.200 -0.114 0.000 2.233 50 E HA -0.212 4.138 4.350 -0.000 0.000 0.199 50 E C 1.399 177.997 176.600 -0.003 0.000 1.004 50 E CA 1.853 58.229 56.400 -0.039 0.000 0.819 50 E CB 0.104 29.837 29.700 0.055 0.000 0.738 50 E HN 0.787 nan 8.360 nan 0.000 0.478 51 W N 0.346 121.658 121.300 0.020 0.000 2.770 51 W HA 0.130 4.790 4.660 -0.000 0.000 0.256 51 W C 0.227 176.762 176.519 0.027 0.000 1.291 51 W CA 0.087 57.447 57.345 0.025 0.000 1.396 51 W CB -0.715 28.766 29.460 0.034 0.000 1.114 51 W HN -0.275 nan 8.180 nan 0.000 0.637 52 T N 3.075 117.288 114.554 -0.568 0.000 2.907 52 T HA -0.027 4.323 4.350 -0.000 0.000 0.298 52 T C 0.887 175.463 174.700 -0.207 0.000 1.017 52 T CA 0.044 61.835 62.100 -0.514 0.000 1.118 52 T CB 1.487 69.897 68.868 -0.764 0.000 0.948 52 T HN -0.103 nan 8.240 nan 0.000 0.531 53 D N 2.260 122.595 120.400 -0.107 0.000 2.104 53 D HA -0.093 4.547 4.640 -0.000 0.000 0.194 53 D C 2.213 178.452 176.300 -0.101 0.000 0.994 53 D CA 1.427 55.391 54.000 -0.060 0.000 0.830 53 D CB -0.368 40.419 40.800 -0.021 0.000 0.959 53 D HN 0.537 nan 8.370 nan 0.000 0.452 54 T N 0.930 115.397 114.554 -0.145 0.000 2.592 54 T HA -0.265 4.085 4.350 -0.000 0.000 0.267 54 T C 1.947 176.558 174.700 -0.148 0.000 1.060 54 T CA 2.259 64.266 62.100 -0.154 0.000 1.167 54 T CB -0.510 68.227 68.868 -0.219 0.000 0.863 54 T HN 0.248 nan 8.240 nan 0.000 0.431 55 A N 1.884 124.589 122.820 -0.191 0.000 1.865 55 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 55 A C 1.625 179.148 177.584 -0.101 0.000 1.191 55 A CA 1.110 53.053 52.037 -0.157 0.000 0.623 55 A CB -0.474 18.405 19.000 -0.200 0.000 0.826 55 A HN 0.461 nan 8.150 nan 0.000 0.444 56 R N 0.000 120.447 120.500 -0.088 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.071 56.100 -0.048 0.000 0.000 56 R CB 0.000 30.284 30.300 -0.027 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000