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 1yjw_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 0.000 176.271 176.300 -0.048 0.000 0.893 4 R CA 0.000 56.052 56.100 -0.080 0.000 0.921 4 R CB 0.000 30.212 30.300 -0.146 0.000 0.687 5 E N 0.429 120.592 120.200 -0.063 0.000 2.293 5 E HA 0.258 4.608 4.350 -0.000 0.000 0.270 5 E C -1.205 175.392 176.600 -0.005 0.000 0.879 5 E CA -0.655 55.733 56.400 -0.021 0.000 0.756 5 E CB 2.204 31.889 29.700 -0.025 0.000 1.208 5 E HN 0.536 nan 8.360 nan 0.000 0.428 6 C N 4.228 123.552 119.300 0.040 0.000 2.638 6 C HA 0.052 4.512 4.460 -0.000 0.000 0.410 6 C C 0.843 175.851 174.990 0.029 0.000 1.404 6 C CA -0.278 58.781 59.018 0.068 0.000 1.651 6 C CB -0.838 26.985 27.740 0.139 0.000 2.495 6 C HN 0.677 nan 8.230 nan 0.000 0.606 7 D N 3.248 123.637 120.400 -0.018 0.000 2.379 7 D HA -0.031 4.609 4.640 -0.000 0.000 0.243 7 D C 0.618 176.916 176.300 -0.003 0.000 1.088 7 D CA 1.027 55.004 54.000 -0.039 0.000 0.925 7 D CB 0.104 40.868 40.800 -0.060 0.000 0.888 7 D HN 0.892 nan 8.370 nan 0.000 0.529 8 Y N -0.258 119.988 120.300 -0.090 0.000 2.972 8 Y HA -0.022 4.528 4.550 -0.000 0.000 0.229 8 Y C 2.285 178.177 175.900 -0.014 0.000 0.980 8 Y CA 0.433 58.522 58.100 -0.019 0.000 1.475 8 Y CB -0.233 38.288 38.460 0.101 0.000 1.459 8 Y HN 0.116 nan 8.280 nan 0.000 0.460 9 C N -0.173 119.226 119.300 0.164 0.000 2.563 9 C HA 0.575 5.035 4.460 -0.000 0.000 0.268 9 C C 1.962 176.945 174.990 -0.012 0.000 1.365 9 C CA 0.478 59.508 59.018 0.021 0.000 1.754 9 C CB -0.278 27.601 27.740 0.231 0.000 1.932 9 C HN 0.993 nan 8.230 nan 0.000 0.536 10 G N 1.221 110.033 108.800 0.020 0.000 2.179 10 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 10 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 10 G C 0.287 175.202 174.900 0.026 0.000 0.977 10 G CA 1.089 46.189 45.100 0.001 0.000 0.641 10 G HN 1.203 nan 8.290 nan 0.000 0.533 11 T N -1.007 113.586 114.554 0.064 0.000 2.766 11 T HA 0.472 4.822 4.350 -0.000 0.000 0.295 11 T C -0.045 174.689 174.700 0.056 0.000 1.024 11 T CA 0.089 62.228 62.100 0.065 0.000 1.018 11 T CB 1.324 70.251 68.868 0.098 0.000 1.002 11 T HN 0.098 nan 8.240 nan 0.000 0.532 12 D N 1.002 121.430 120.400 0.046 0.000 2.351 12 D HA 0.227 4.867 4.640 -0.000 0.000 0.251 12 D C 0.131 176.461 176.300 0.049 0.000 1.137 12 D CA -0.025 53.996 54.000 0.035 0.000 0.879 12 D CB 0.777 41.592 40.800 0.025 0.000 1.181 12 D HN 0.502 nan 8.370 nan 0.000 0.448 13 I N 2.446 123.045 120.570 0.047 0.000 2.329 13 I HA -0.042 4.128 4.170 -0.000 0.000 0.295 13 I C 0.827 176.974 176.117 0.050 0.000 1.109 13 I CA -0.454 60.884 61.300 0.063 0.000 1.297 13 I CB 0.266 38.313 38.000 0.077 0.000 1.433 13 I HN 0.234 nan 8.210 nan 0.000 0.509 14 E N 10.996 131.226 120.200 0.050 0.000 2.729 14 E HA -0.013 4.337 4.350 -0.000 0.000 0.246 14 E C -2.073 174.551 176.600 0.040 0.000 0.984 14 E CA -1.064 55.360 56.400 0.040 0.000 0.951 14 E CB 0.280 30.004 29.700 0.039 0.000 0.914 14 E HN 0.251 nan 8.360 nan 0.000 0.509 15 P HA 0.005 nan 4.420 nan 0.000 0.264 15 P C 0.536 177.856 177.300 0.034 0.000 1.179 15 P CA 1.063 64.182 63.100 0.032 0.000 0.763 15 P CB 0.611 32.325 31.700 0.023 0.000 0.806 16 G N 0.882 109.705 108.800 0.038 0.000 2.147 16 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.244 16 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.244 16 G C 0.023 174.946 174.900 0.040 0.000 1.005 16 G CA 0.276 45.397 45.100 0.035 0.000 0.713 16 G HN 0.774 nan 8.290 nan 0.000 0.515 17 T N -1.191 113.394 114.554 0.051 0.000 2.841 17 T HA 0.899 5.249 4.350 -0.000 0.000 0.296 17 T C 0.525 175.273 174.700 0.081 0.000 1.166 17 T CA 0.774 62.908 62.100 0.057 0.000 1.007 17 T CB 1.866 70.767 68.868 0.055 0.000 1.253 17 T HN 2.141 nan 8.240 nan 0.000 0.511 18 G N 0.817 109.670 108.800 0.087 0.000 2.781 18 G HA2 0.099 4.059 3.960 -0.000 0.000 0.683 18 G HA3 0.099 4.059 3.960 -0.000 0.000 0.683 18 G C -0.673 174.299 174.900 0.121 0.000 1.390 18 G CA -0.431 44.743 45.100 0.122 0.000 0.850 18 G HN 0.907 nan 8.290 nan 0.000 0.557 19 T N 0.823 115.473 114.554 0.160 0.000 2.906 19 T HA 0.698 5.048 4.350 -0.000 0.000 0.295 19 T C 0.065 174.872 174.700 0.179 0.000 1.061 19 T CA -0.358 61.826 62.100 0.140 0.000 1.000 19 T CB 1.859 70.786 68.868 0.099 0.000 1.103 19 T HN 0.873 nan 8.240 nan 0.000 0.486 20 M N 3.281 122.928 119.600 0.079 0.000 2.243 20 M HA 0.622 5.102 4.480 -0.000 0.000 0.324 20 M C -1.880 174.478 176.300 0.097 0.000 1.031 20 M CA -0.950 54.312 55.300 -0.063 0.000 0.949 20 M CB 1.139 33.545 32.600 -0.323 0.000 1.615 20 M HN 0.663 nan 8.290 nan 0.000 0.430 21 F N 6.195 126.148 119.950 0.005 0.000 2.361 21 F HA 0.491 5.018 4.527 -0.000 0.000 0.364 21 F C -1.272 174.470 175.800 -0.097 0.000 1.117 21 F CA -0.726 57.261 58.000 -0.022 0.000 1.071 21 F CB 0.910 39.947 39.000 0.062 0.000 1.188 21 F HN 0.250 nan 8.300 nan 0.000 0.464 22 V N 7.297 126.847 119.914 -0.606 0.000 2.405 22 V HA 0.093 4.213 4.120 -0.000 0.000 0.264 22 V C 0.778 176.313 176.094 -0.931 0.000 1.048 22 V CA -0.421 61.553 62.300 -0.543 0.000 0.966 22 V CB -0.454 31.207 31.823 -0.270 0.000 1.015 22 V HN 0.663 nan 8.190 nan 0.000 0.477 23 H N 3.383 122.032 119.070 -0.701 0.000 2.730 23 H HA 0.045 4.601 4.556 -0.000 0.000 0.376 23 H C 1.197 176.366 175.328 -0.264 0.000 1.299 23 H CA 0.265 56.012 56.048 -0.501 0.000 1.447 23 H CB 1.249 30.908 29.762 -0.172 0.000 1.493 23 H HN 0.561 nan 8.280 nan 0.000 0.619 24 K N 0.645 121.052 120.400 0.011 0.000 1.987 24 K HA -0.214 4.106 4.320 -0.000 0.000 0.216 24 K C 1.515 178.117 176.600 0.004 0.000 1.051 24 K CA 2.295 58.587 56.287 0.008 0.000 0.942 24 K CB -0.291 32.238 32.500 0.049 0.000 0.722 24 K HN 0.687 nan 8.250 nan 0.000 0.444 25 D N -1.600 118.813 120.400 0.021 0.000 2.228 25 D HA -0.123 4.517 4.640 -0.000 0.000 0.203 25 D C 1.298 177.593 176.300 -0.008 0.000 0.988 25 D CA 1.783 55.785 54.000 0.004 0.000 0.864 25 D CB -0.211 40.588 40.800 -0.002 0.000 0.928 25 D HN 0.602 nan 8.370 nan 0.000 0.469 26 G N -0.862 107.931 108.800 -0.010 0.000 2.367 26 G HA2 0.033 3.993 3.960 -0.000 0.000 0.181 26 G HA3 0.033 3.993 3.960 -0.000 0.000 0.181 26 G C 0.546 175.439 174.900 -0.012 0.000 1.000 26 G CA 0.312 45.400 45.100 -0.020 0.000 0.693 26 G HN 0.741 nan 8.290 nan 0.000 0.480 27 A N -0.084 122.734 122.820 -0.004 0.000 2.504 27 A HA 0.563 4.883 4.320 -0.000 0.000 0.242 27 A C 0.512 178.150 177.584 0.091 0.000 1.100 27 A CA 1.712 53.745 52.037 -0.008 0.000 0.786 27 A CB 0.193 19.082 19.000 -0.184 0.000 1.050 27 A HN 0.938 nan 8.150 nan 0.000 0.512 28 T N 0.866 115.488 114.554 0.114 0.000 3.011 28 T HA 0.518 4.868 4.350 -0.000 0.000 0.303 28 T C -0.920 173.857 174.700 0.128 0.000 0.997 28 T CA -0.225 61.931 62.100 0.093 0.000 1.007 28 T CB 1.310 70.202 68.868 0.039 0.000 1.017 28 T HN 0.660 nan 8.240 nan 0.000 0.443 29 T N 3.597 118.222 114.554 0.117 0.000 2.791 29 T HA 0.405 4.755 4.350 -0.000 0.000 0.288 29 T C -0.573 174.019 174.700 -0.180 0.000 0.999 29 T CA -0.648 61.472 62.100 0.034 0.000 0.952 29 T CB 0.391 69.345 68.868 0.142 0.000 0.938 29 T HN 0.478 nan 8.240 nan 0.000 0.444 30 H N 1.790 120.764 119.070 -0.160 0.000 2.548 30 H HA 0.551 5.107 4.556 -0.000 0.000 0.331 30 H C -0.692 174.483 175.328 -0.256 0.000 1.093 30 H CA -0.288 55.712 56.048 -0.079 0.000 1.367 30 H CB 0.464 30.218 29.762 -0.014 0.000 1.455 30 H HN 0.474 nan 8.280 nan 0.000 0.519 31 F N 0.463 120.518 119.950 0.176 0.000 2.532 31 F HA 0.197 4.724 4.527 -0.000 0.000 0.321 31 F C 0.989 176.860 175.800 0.118 0.000 1.089 31 F CA -0.924 57.155 58.000 0.131 0.000 0.926 31 F CB 1.323 40.353 39.000 0.052 0.000 1.168 31 F HN 0.724 nan 8.300 nan 0.000 0.459 32 C N -0.990 118.490 119.300 0.299 0.000 2.514 32 C HA 0.462 4.922 4.460 -0.000 0.000 0.271 32 C C 0.695 175.784 174.990 0.165 0.000 1.399 32 C CA 0.327 59.465 59.018 0.200 0.000 1.765 32 C CB -1.635 26.209 27.740 0.173 0.000 1.893 32 C HN 0.756 nan 8.230 nan 0.000 0.531 33 S N -0.336 115.471 115.700 0.179 0.000 2.655 33 S HA 0.451 4.921 4.470 -0.000 0.000 0.266 33 S C 0.451 175.058 174.600 0.011 0.000 1.149 33 S CA 0.366 58.617 58.200 0.084 0.000 0.818 33 S CB 0.687 63.927 63.200 0.067 0.000 1.130 33 S HN 0.752 nan 8.310 nan 0.000 0.476 34 S N 1.072 116.741 115.700 -0.052 0.000 2.357 34 S HA -0.097 4.373 4.470 -0.000 0.000 0.221 34 S C 1.773 176.289 174.600 -0.140 0.000 1.031 34 S CA 1.158 59.278 58.200 -0.134 0.000 0.982 34 S CB -0.940 62.192 63.200 -0.112 0.000 0.853 34 S HN 0.829 nan 8.310 nan 0.000 0.458 35 K N 0.642 120.992 120.400 -0.083 0.000 2.077 35 K HA -0.218 4.102 4.320 -0.000 0.000 0.213 35 K C 2.167 178.750 176.600 -0.028 0.000 1.051 35 K CA 2.091 58.333 56.287 -0.075 0.000 0.929 35 K CB -0.743 31.696 32.500 -0.101 0.000 0.715 35 K HN 0.556 nan 8.250 nan 0.000 0.451 36 C N 0.909 120.232 119.300 0.037 0.000 2.462 36 C HA -0.047 4.413 4.460 -0.000 0.000 0.278 36 C C 2.342 177.111 174.990 -0.368 0.000 1.253 36 C CA 0.904 59.919 59.018 -0.005 0.000 1.713 36 C CB -0.872 27.041 27.740 0.288 0.000 2.049 36 C HN 0.592 nan 8.230 nan 0.000 0.477 37 E N 1.097 121.019 120.200 -0.465 0.000 2.086 37 E HA -0.229 4.121 4.350 -0.000 0.000 0.200 37 E C 1.852 178.133 176.600 -0.530 0.000 1.012 37 E CA 1.351 57.186 56.400 -0.942 0.000 0.812 37 E CB -0.316 28.795 29.700 -0.981 0.000 0.743 37 E HN 0.621 nan 8.360 nan 0.000 0.453 38 N N 0.767 119.264 118.700 -0.338 0.000 2.120 38 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 38 N C 1.542 176.971 175.510 -0.134 0.000 1.024 38 N CA 1.115 54.038 53.050 -0.211 0.000 0.852 38 N CB -0.371 38.028 38.487 -0.148 0.000 1.003 38 N HN 0.154 nan 8.380 nan 0.000 0.424 39 N N 1.105 119.747 118.700 -0.096 0.000 2.166 39 N HA -0.043 4.697 4.740 -0.000 0.000 0.186 39 N C 1.746 177.272 175.510 0.027 0.000 1.019 39 N CA 1.233 54.310 53.050 0.046 0.000 0.856 39 N CB -0.253 38.395 38.487 0.268 0.000 0.993 39 N HN 0.225 nan 8.380 nan 0.000 0.426 40 A N 0.913 123.617 122.820 -0.192 0.000 1.877 40 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 40 A C 1.632 179.227 177.584 0.018 0.000 1.186 40 A CA 1.630 53.655 52.037 -0.021 0.000 0.620 40 A CB -0.508 18.433 19.000 -0.098 0.000 0.822 40 A HN 0.139 nan 8.150 nan 0.000 0.443 41 D N -0.095 120.251 120.400 -0.091 0.000 2.218 41 D HA -0.078 4.562 4.640 -0.000 0.000 0.204 41 D C 1.507 177.793 176.300 -0.024 0.000 0.976 41 D CA 0.739 54.690 54.000 -0.082 0.000 0.853 41 D CB -0.230 40.477 40.800 -0.155 0.000 0.939 41 D HN 0.445 nan 8.370 nan 0.000 0.481 42 L N -0.246 120.976 121.223 -0.001 0.000 2.650 42 L HA 0.089 4.429 4.340 -0.000 0.000 0.235 42 L C 1.328 178.230 176.870 0.053 0.000 1.149 42 L CA 0.237 55.092 54.840 0.025 0.000 0.887 42 L CB -0.316 41.766 42.059 0.039 0.000 1.021 42 L HN 0.080 nan 8.230 nan 0.000 0.441 43 G N 0.845 109.687 108.800 0.069 0.000 2.179 43 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.257 43 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.257 43 G C 0.261 175.225 174.900 0.107 0.000 1.010 43 G CA -0.018 45.134 45.100 0.087 0.000 0.736 43 G HN 0.407 nan 8.290 nan 0.000 0.513 44 R N 0.277 120.865 120.500 0.148 0.000 2.404 44 R HA 0.484 4.824 4.340 -0.000 0.000 0.291 44 R C 0.009 176.428 176.300 0.198 0.000 1.025 44 R CA -0.476 55.720 56.100 0.159 0.000 0.991 44 R CB 1.010 31.426 30.300 0.194 0.000 1.053 44 R HN 0.444 nan 8.270 nan 0.000 0.479 45 E N 1.508 121.754 120.200 0.077 0.000 2.156 45 E HA 0.164 4.514 4.350 -0.000 0.000 0.279 45 E C 0.421 176.906 176.600 -0.192 0.000 0.965 45 E CA -0.346 56.039 56.400 -0.025 0.000 0.789 45 E CB 1.728 31.405 29.700 -0.038 0.000 1.098 45 E HN 0.715 nan 8.360 nan 0.000 0.397 46 A N 4.475 126.989 122.820 -0.510 0.000 2.009 46 A HA -0.299 4.021 4.320 -0.000 0.000 0.222 46 A C 1.895 179.230 177.584 -0.415 0.000 1.175 46 A CA 1.555 53.174 52.037 -0.696 0.000 0.651 46 A CB -0.412 18.023 19.000 -0.942 0.000 0.815 46 A HN 0.609 nan 8.150 nan 0.000 0.459 47 R N -0.263 120.069 120.500 -0.280 0.000 2.159 47 R HA -0.107 4.233 4.340 -0.000 0.000 0.237 47 R C 0.777 176.980 176.300 -0.162 0.000 1.131 47 R CA 1.369 57.353 56.100 -0.194 0.000 0.982 47 R CB -0.462 29.758 30.300 -0.133 0.000 0.868 47 R HN 0.611 nan 8.270 nan 0.000 0.453 48 N N 0.600 119.213 118.700 -0.146 0.000 2.336 48 N HA 0.066 4.806 4.740 -0.000 0.000 0.189 48 N C 0.154 175.597 175.510 -0.112 0.000 1.113 48 N CA 0.368 53.360 53.050 -0.097 0.000 0.858 48 N CB 0.538 38.996 38.487 -0.049 0.000 0.970 48 N HN 0.157 nan 8.380 nan 0.000 0.471 49 L N 1.332 122.422 121.223 -0.221 0.000 2.262 49 L HA 0.261 4.601 4.340 -0.000 0.000 0.288 49 L C 1.303 177.928 176.870 -0.409 0.000 1.035 49 L CA -0.320 54.335 54.840 -0.308 0.000 0.820 49 L CB 1.541 43.287 42.059 -0.522 0.000 1.204 49 L HN -0.102 nan 8.230 nan 0.000 0.424 50 E N 3.531 123.629 120.200 -0.169 0.000 2.219 50 E HA -0.203 4.147 4.350 -0.000 0.000 0.198 50 E C 1.387 177.957 176.600 -0.050 0.000 0.998 50 E CA 1.689 58.042 56.400 -0.078 0.000 0.818 50 E CB 0.085 29.809 29.700 0.039 0.000 0.741 50 E HN 0.783 nan 8.360 nan 0.000 0.477 51 W N 0.729 122.043 121.300 0.023 0.000 2.770 51 W HA 0.109 4.769 4.660 -0.000 0.000 0.256 51 W C 0.162 176.698 176.519 0.029 0.000 1.291 51 W CA 0.086 57.447 57.345 0.028 0.000 1.396 51 W CB -0.918 28.564 29.460 0.037 0.000 1.114 51 W HN -0.277 nan 8.180 nan 0.000 0.637 52 T N 3.301 117.515 114.554 -0.566 0.000 2.888 52 T HA -0.070 4.280 4.350 -0.000 0.000 0.301 52 T C 0.914 175.508 174.700 -0.177 0.000 1.001 52 T CA 0.210 62.036 62.100 -0.458 0.000 1.147 52 T CB 1.265 69.741 68.868 -0.653 0.000 0.931 52 T HN -0.072 nan 8.240 nan 0.000 0.541 53 D N 2.533 122.890 120.400 -0.072 0.000 2.149 53 D HA -0.097 4.543 4.640 -0.000 0.000 0.198 53 D C 2.153 178.403 176.300 -0.082 0.000 0.990 53 D CA 1.343 55.320 54.000 -0.038 0.000 0.839 53 D CB -0.136 40.662 40.800 -0.003 0.000 0.948 53 D HN 0.534 nan 8.370 nan 0.000 0.460 54 T N 0.673 115.149 114.554 -0.130 0.000 2.580 54 T HA -0.220 4.130 4.350 -0.000 0.000 0.265 54 T C 1.969 176.585 174.700 -0.141 0.000 1.063 54 T CA 2.198 64.212 62.100 -0.144 0.000 1.170 54 T CB -0.529 68.213 68.868 -0.209 0.000 0.863 54 T HN 0.227 nan 8.240 nan 0.000 0.418 55 A N 1.978 124.685 122.820 -0.188 0.000 1.927 55 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 55 A C 1.639 179.162 177.584 -0.101 0.000 1.185 55 A CA 1.334 53.277 52.037 -0.158 0.000 0.639 55 A CB -0.511 18.366 19.000 -0.206 0.000 0.820 55 A HN 0.458 nan 8.150 nan 0.000 0.451 56 R N 0.000 120.448 120.500 -0.087 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.072 56.100 -0.047 0.000 0.000 56 R CB 0.000 30.286 30.300 -0.023 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000