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 3ccm_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 0.000 176.280 176.300 -0.033 0.000 0.893 4 R CA 0.000 56.056 56.100 -0.074 0.000 0.921 4 R CB 0.000 30.217 30.300 -0.138 0.000 0.687 5 E N 0.841 121.022 120.200 -0.031 0.000 2.202 5 E HA 0.245 4.595 4.350 -0.000 0.000 0.272 5 E C -0.686 175.929 176.600 0.026 0.000 0.951 5 E CA -0.676 55.726 56.400 0.004 0.000 0.813 5 E CB 2.471 32.170 29.700 -0.002 0.000 1.151 5 E HN 0.385 nan 8.360 nan 0.000 0.398 6 C N 3.065 122.403 119.300 0.063 0.000 2.627 6 C HA 0.034 4.494 4.460 -0.000 0.000 0.404 6 C C 1.227 176.254 174.990 0.061 0.000 1.340 6 C CA -0.397 58.680 59.018 0.099 0.000 1.758 6 C CB -0.884 26.958 27.740 0.171 0.000 2.501 6 C HN 0.678 nan 8.230 nan 0.000 0.588 7 D N 2.626 123.035 120.400 0.016 0.000 2.389 7 D HA -0.104 4.536 4.640 -0.000 0.000 0.221 7 D C 0.945 177.250 176.300 0.009 0.000 0.974 7 D CA 1.461 55.449 54.000 -0.020 0.000 0.923 7 D CB 0.100 40.860 40.800 -0.067 0.000 0.892 7 D HN 0.899 nan 8.370 nan 0.000 0.518 8 Y N 0.221 120.483 120.300 -0.063 0.000 2.347 8 Y HA -0.060 4.490 4.550 -0.000 0.000 0.274 8 Y C 2.527 178.425 175.900 -0.003 0.000 1.124 8 Y CA 0.968 59.076 58.100 0.014 0.000 1.208 8 Y CB -0.480 38.093 38.460 0.189 0.000 1.142 8 Y HN 0.112 nan 8.280 nan 0.000 0.506 9 C N -0.160 119.245 119.300 0.174 0.000 2.485 9 C HA 0.475 4.935 4.460 -0.000 0.000 0.277 9 C C 2.041 177.014 174.990 -0.028 0.000 1.376 9 C CA 0.749 59.769 59.018 0.003 0.000 1.759 9 C CB -0.400 27.460 27.740 0.199 0.000 1.970 9 C HN 0.983 nan 8.230 nan 0.000 0.509 10 G N 0.648 109.462 108.800 0.023 0.000 2.213 10 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.226 10 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.226 10 G C 0.308 175.228 174.900 0.032 0.000 0.992 10 G CA 0.827 45.930 45.100 0.005 0.000 0.632 10 G HN 1.171 nan 8.290 nan 0.000 0.511 11 T N -0.410 114.186 114.554 0.069 0.000 2.766 11 T HA 0.483 4.833 4.350 -0.000 0.000 0.295 11 T C -0.197 174.539 174.700 0.060 0.000 1.024 11 T CA 0.124 62.266 62.100 0.070 0.000 1.018 11 T CB 1.354 70.282 68.868 0.101 0.000 1.002 11 T HN 0.081 nan 8.240 nan 0.000 0.532 12 D N 0.907 121.337 120.400 0.049 0.000 2.312 12 D HA 0.284 4.924 4.640 -0.000 0.000 0.252 12 D C 0.232 176.562 176.300 0.049 0.000 1.150 12 D CA -0.166 53.856 54.000 0.037 0.000 0.870 12 D CB 0.725 41.541 40.800 0.025 0.000 1.153 12 D HN 0.494 nan 8.370 nan 0.000 0.457 13 I N 1.980 122.579 120.570 0.047 0.000 2.452 13 I HA -0.044 4.126 4.170 -0.000 0.000 0.287 13 I C 0.978 177.121 176.117 0.044 0.000 1.079 13 I CA -0.355 60.981 61.300 0.059 0.000 1.387 13 I CB 0.419 38.459 38.000 0.067 0.000 1.404 13 I HN 0.238 nan 8.210 nan 0.000 0.522 14 E N 10.688 130.917 120.200 0.047 0.000 2.493 14 E HA 0.058 4.408 4.350 -0.000 0.000 0.255 14 E C -2.154 174.467 176.600 0.034 0.000 0.999 14 E CA -1.225 55.197 56.400 0.036 0.000 0.934 14 E CB 0.389 30.111 29.700 0.037 0.000 0.940 14 E HN 0.221 nan 8.360 nan 0.000 0.473 15 P HA 0.047 nan 4.420 nan 0.000 0.264 15 P C 0.316 177.633 177.300 0.027 0.000 1.183 15 P CA 0.949 64.063 63.100 0.023 0.000 0.763 15 P CB 0.624 32.334 31.700 0.016 0.000 0.807 16 G N 0.967 109.786 108.800 0.031 0.000 2.212 16 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.255 16 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.255 16 G C -0.012 174.910 174.900 0.037 0.000 1.062 16 G CA 0.129 45.248 45.100 0.032 0.000 0.815 16 G HN 0.779 nan 8.290 nan 0.000 0.497 17 T N -1.421 113.162 114.554 0.048 0.000 2.821 17 T HA 0.872 5.222 4.350 -0.000 0.000 0.306 17 T C 0.549 175.295 174.700 0.078 0.000 1.313 17 T CA 1.033 63.166 62.100 0.055 0.000 1.012 17 T CB 1.676 70.575 68.868 0.051 0.000 1.298 17 T HN 2.203 nan 8.240 nan 0.000 0.502 18 G N 1.176 110.026 108.800 0.084 0.000 2.828 18 G HA2 0.029 3.989 3.960 -0.000 0.000 0.463 18 G HA3 0.029 3.989 3.960 -0.000 0.000 0.463 18 G C -0.602 174.373 174.900 0.126 0.000 1.394 18 G CA -0.265 44.906 45.100 0.118 0.000 0.862 18 G HN 0.921 nan 8.290 nan 0.000 0.540 19 T N 0.475 115.129 114.554 0.168 0.000 2.906 19 T HA 0.703 5.053 4.350 -0.000 0.000 0.295 19 T C 0.033 174.856 174.700 0.205 0.000 1.075 19 T CA -0.395 61.802 62.100 0.162 0.000 1.005 19 T CB 1.876 70.827 68.868 0.138 0.000 1.136 19 T HN 0.843 nan 8.240 nan 0.000 0.498 20 M N 3.125 122.804 119.600 0.131 0.000 2.190 20 M HA 0.558 5.038 4.480 -0.000 0.000 0.312 20 M C -1.843 174.514 176.300 0.094 0.000 0.990 20 M CA -0.901 54.398 55.300 -0.000 0.000 0.927 20 M CB 0.945 33.441 32.600 -0.173 0.000 1.571 20 M HN 0.670 nan 8.290 nan 0.000 0.427 21 F N 5.917 125.860 119.950 -0.012 0.000 2.410 21 F HA 0.520 5.047 4.527 -0.000 0.000 0.349 21 F C -1.146 174.587 175.800 -0.111 0.000 1.117 21 F CA -0.524 57.458 58.000 -0.029 0.000 1.104 21 F CB 0.981 40.020 39.000 0.064 0.000 1.122 21 F HN 0.259 nan 8.300 nan 0.000 0.483 22 V N 7.092 126.562 119.914 -0.740 0.000 2.334 22 V HA 0.185 4.305 4.120 -0.000 0.000 0.267 22 V C 0.489 176.034 176.094 -0.915 0.000 1.040 22 V CA -0.708 61.236 62.300 -0.592 0.000 0.866 22 V CB 0.037 31.671 31.823 -0.315 0.000 1.019 22 V HN 0.693 nan 8.190 nan 0.000 0.468 23 H N 3.226 121.946 119.070 -0.584 0.000 2.822 23 H HA 0.068 4.624 4.556 -0.000 0.000 0.373 23 H C 1.167 176.368 175.328 -0.211 0.000 1.223 23 H CA 0.202 56.037 56.048 -0.355 0.000 1.436 23 H CB 1.391 31.108 29.762 -0.076 0.000 1.439 23 H HN 0.542 nan 8.280 nan 0.000 0.618 24 K N 0.725 121.146 120.400 0.034 0.000 2.097 24 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 24 K C 0.854 177.463 176.600 0.016 0.000 1.049 24 K CA 1.827 58.123 56.287 0.014 0.000 0.933 24 K CB 0.007 32.536 32.500 0.049 0.000 0.717 24 K HN 0.615 nan 8.250 nan 0.000 0.442 25 D N -1.392 119.030 120.400 0.037 0.000 2.328 25 D HA 0.032 4.672 4.640 -0.000 0.000 0.226 25 D C 1.022 177.322 176.300 -0.000 0.000 1.066 25 D CA 0.800 54.808 54.000 0.013 0.000 0.861 25 D CB 0.264 41.067 40.800 0.005 0.000 0.912 25 D HN 0.421 nan 8.370 nan 0.000 0.521 26 G N -0.317 108.482 108.800 -0.002 0.000 2.195 26 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.246 26 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.246 26 G C 0.624 175.521 174.900 -0.006 0.000 0.984 26 G CA 0.244 45.335 45.100 -0.016 0.000 0.633 26 G HN 0.827 nan 8.290 nan 0.000 0.525 27 A N -0.421 122.405 122.820 0.010 0.000 2.429 27 A HA 0.656 4.976 4.320 -0.000 0.000 0.242 27 A C 0.578 178.221 177.584 0.098 0.000 1.088 27 A CA 1.532 53.569 52.037 0.001 0.000 0.784 27 A CB 0.419 19.336 19.000 -0.140 0.000 1.038 27 A HN 0.893 nan 8.150 nan 0.000 0.501 28 T N 0.791 115.394 114.554 0.081 0.000 2.886 28 T HA 0.589 4.939 4.350 -0.000 0.000 0.292 28 T C -0.824 173.902 174.700 0.043 0.000 1.012 28 T CA -0.200 61.927 62.100 0.045 0.000 0.982 28 T CB 1.489 70.326 68.868 -0.051 0.000 1.018 28 T HN 0.622 nan 8.240 nan 0.000 0.451 29 T N 3.039 117.597 114.554 0.007 0.000 2.864 29 T HA 0.329 4.679 4.350 -0.000 0.000 0.299 29 T C -0.772 173.737 174.700 -0.319 0.000 1.011 29 T CA -0.646 61.387 62.100 -0.112 0.000 0.975 29 T CB 0.280 69.130 68.868 -0.030 0.000 0.962 29 T HN 0.506 nan 8.240 nan 0.000 0.448 30 H N 2.178 121.152 119.070 -0.161 0.000 2.846 30 H HA 0.382 4.938 4.556 -0.000 0.000 0.278 30 H C -0.552 174.694 175.328 -0.137 0.000 1.117 30 H CA -0.118 55.887 56.048 -0.071 0.000 1.406 30 H CB -0.001 29.753 29.762 -0.014 0.000 1.445 30 H HN 0.483 nan 8.280 nan 0.000 0.469 31 F N 1.515 121.562 119.950 0.162 0.000 2.404 31 F HA 0.123 4.650 4.527 -0.000 0.000 0.339 31 F C 1.357 177.226 175.800 0.116 0.000 1.105 31 F CA -0.804 57.269 58.000 0.122 0.000 1.087 31 F CB 1.005 40.034 39.000 0.048 0.000 1.143 31 F HN 0.693 nan 8.300 nan 0.000 0.491 32 C N -0.535 118.954 119.300 0.315 0.000 2.495 32 C HA 0.350 4.810 4.460 -0.000 0.000 0.275 32 C C 0.745 175.834 174.990 0.165 0.000 1.392 32 C CA 0.348 59.490 59.018 0.208 0.000 1.766 32 C CB -1.545 26.305 27.740 0.182 0.000 1.933 32 C HN 0.747 nan 8.230 nan 0.000 0.519 33 S N -0.333 115.469 115.700 0.169 0.000 2.636 33 S HA 0.465 4.935 4.470 -0.000 0.000 0.268 33 S C 0.432 175.026 174.600 -0.011 0.000 1.159 33 S CA 0.361 58.605 58.200 0.074 0.000 0.815 33 S CB 0.853 64.091 63.200 0.064 0.000 1.130 33 S HN 0.761 nan 8.310 nan 0.000 0.471 34 S N 0.831 116.493 115.700 -0.062 0.000 2.383 34 S HA -0.131 4.339 4.470 -0.000 0.000 0.227 34 S C 1.684 176.186 174.600 -0.163 0.000 1.026 34 S CA 1.182 59.298 58.200 -0.140 0.000 0.981 34 S CB -0.729 62.407 63.200 -0.108 0.000 0.818 34 S HN 0.797 nan 8.310 nan 0.000 0.472 35 K N 0.638 120.980 120.400 -0.096 0.000 2.032 35 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 35 K C 2.104 178.670 176.600 -0.056 0.000 1.048 35 K CA 1.839 58.076 56.287 -0.082 0.000 0.927 35 K CB -0.638 31.808 32.500 -0.090 0.000 0.712 35 K HN 0.502 nan 8.250 nan 0.000 0.441 36 C N 1.305 120.608 119.300 0.004 0.000 2.425 36 C HA -0.037 4.423 4.460 -0.000 0.000 0.277 36 C C 2.295 176.965 174.990 -0.533 0.000 1.280 36 C CA 0.817 59.797 59.018 -0.064 0.000 1.744 36 C CB -0.771 27.149 27.740 0.300 0.000 1.989 36 C HN 0.577 nan 8.230 nan 0.000 0.491 37 E N 1.004 120.805 120.200 -0.665 0.000 2.047 37 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 37 E C 1.823 178.045 176.600 -0.629 0.000 0.987 37 E CA 1.004 56.723 56.400 -1.135 0.000 0.799 37 E CB -0.266 28.802 29.700 -1.053 0.000 0.752 37 E HN 0.606 nan 8.360 nan 0.000 0.449 38 N N 1.175 119.638 118.700 -0.394 0.000 2.120 38 N HA -0.135 4.604 4.740 -0.000 0.000 0.188 38 N C 1.481 176.884 175.510 -0.178 0.000 1.024 38 N CA 1.169 54.072 53.050 -0.245 0.000 0.852 38 N CB -0.437 37.952 38.487 -0.164 0.000 1.003 38 N HN 0.147 nan 8.380 nan 0.000 0.424 39 N N 0.769 119.373 118.700 -0.159 0.000 2.188 39 N HA -0.017 4.723 4.740 -0.000 0.000 0.184 39 N C 1.656 177.136 175.510 -0.050 0.000 1.018 39 N CA 1.191 54.229 53.050 -0.021 0.000 0.858 39 N CB -0.194 38.403 38.487 0.182 0.000 0.989 39 N HN 0.248 nan 8.380 nan 0.000 0.426 40 A N 0.642 123.283 122.820 -0.297 0.000 1.930 40 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 40 A C 1.548 179.109 177.584 -0.039 0.000 1.175 40 A CA 1.396 53.375 52.037 -0.096 0.000 0.627 40 A CB -0.314 18.606 19.000 -0.133 0.000 0.815 40 A HN 0.104 nan 8.150 nan 0.000 0.443 41 D N 0.008 120.321 120.400 -0.144 0.000 2.263 41 D HA -0.064 4.576 4.640 -0.000 0.000 0.208 41 D C 1.569 177.839 176.300 -0.050 0.000 0.971 41 D CA 0.779 54.708 54.000 -0.118 0.000 0.867 41 D CB -0.178 40.515 40.800 -0.179 0.000 0.929 41 D HN 0.467 nan 8.370 nan 0.000 0.492 42 L N -0.790 120.417 121.223 -0.026 0.000 2.599 42 L HA 0.152 4.492 4.340 -0.000 0.000 0.230 42 L C 1.556 178.448 176.870 0.036 0.000 1.141 42 L CA 0.417 55.261 54.840 0.006 0.000 0.877 42 L CB -0.079 41.991 42.059 0.019 0.000 1.009 42 L HN 0.096 nan 8.230 nan 0.000 0.447 43 G N 0.526 109.359 108.800 0.054 0.000 2.157 43 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.248 43 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.248 43 G C 0.305 175.264 174.900 0.098 0.000 0.979 43 G CA -0.279 44.866 45.100 0.074 0.000 0.650 43 G HN 0.363 nan 8.290 nan 0.000 0.529 44 R N 0.755 121.334 120.500 0.132 0.000 2.438 44 R HA 0.450 4.790 4.340 -0.000 0.000 0.287 44 R C 0.039 176.451 176.300 0.186 0.000 1.077 44 R CA -0.110 56.079 56.100 0.148 0.000 1.034 44 R CB 0.748 31.159 30.300 0.184 0.000 0.993 44 R HN 0.439 nan 8.270 nan 0.000 0.459 45 E N 1.404 121.645 120.200 0.068 0.000 2.197 45 E HA 0.140 4.490 4.350 -0.000 0.000 0.281 45 E C 0.547 177.028 176.600 -0.198 0.000 0.995 45 E CA -0.323 56.061 56.400 -0.027 0.000 0.808 45 E CB 1.652 31.330 29.700 -0.038 0.000 1.093 45 E HN 0.711 nan 8.360 nan 0.000 0.394 46 A N 4.550 127.068 122.820 -0.503 0.000 1.971 46 A HA -0.299 4.021 4.320 -0.000 0.000 0.222 46 A C 1.842 179.161 177.584 -0.442 0.000 1.182 46 A CA 1.630 53.223 52.037 -0.741 0.000 0.649 46 A CB -0.402 18.009 19.000 -0.983 0.000 0.818 46 A HN 0.632 nan 8.150 nan 0.000 0.458 47 R N -0.490 119.837 120.500 -0.289 0.000 2.189 47 R HA -0.040 4.300 4.340 -0.000 0.000 0.223 47 R C 0.857 177.056 176.300 -0.168 0.000 1.092 47 R CA 1.148 57.126 56.100 -0.204 0.000 0.989 47 R CB -0.400 29.816 30.300 -0.140 0.000 0.876 47 R HN 0.499 nan 8.270 nan 0.000 0.457 48 N N 0.714 119.322 118.700 -0.153 0.000 2.412 48 N HA 0.054 4.794 4.740 -0.000 0.000 0.184 48 N C 0.067 175.512 175.510 -0.108 0.000 1.101 48 N CA 0.509 53.499 53.050 -0.099 0.000 0.881 48 N CB 0.423 38.878 38.487 -0.054 0.000 0.969 48 N HN 0.171 nan 8.380 nan 0.000 0.459 49 L N 1.351 122.447 121.223 -0.212 0.000 2.262 49 L HA 0.237 4.577 4.340 -0.000 0.000 0.288 49 L C 1.266 177.919 176.870 -0.362 0.000 1.035 49 L CA -0.319 54.350 54.840 -0.285 0.000 0.820 49 L CB 1.423 43.173 42.059 -0.515 0.000 1.204 49 L HN -0.073 nan 8.230 nan 0.000 0.424 50 E N 3.729 123.846 120.200 -0.140 0.000 2.147 50 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 50 E C 1.589 178.168 176.600 -0.035 0.000 1.005 50 E CA 1.935 58.298 56.400 -0.061 0.000 0.810 50 E CB 0.005 29.729 29.700 0.040 0.000 0.736 50 E HN 0.816 nan 8.360 nan 0.000 0.460 51 W N 1.197 122.509 121.300 0.020 0.000 2.525 51 W HA 0.047 4.707 4.660 -0.000 0.000 0.259 51 W C 0.188 176.724 176.519 0.027 0.000 1.253 51 W CA 0.281 57.642 57.345 0.025 0.000 1.262 51 W CB -0.849 28.632 29.460 0.035 0.000 1.122 51 W HN -0.254 nan 8.180 nan 0.000 0.607 52 T N 3.066 117.295 114.554 -0.543 0.000 2.884 52 T HA -0.023 4.327 4.350 -0.000 0.000 0.298 52 T C 0.770 175.352 174.700 -0.197 0.000 0.998 52 T CA 0.045 61.845 62.100 -0.501 0.000 1.124 52 T CB 1.339 69.745 68.868 -0.769 0.000 0.931 52 T HN -0.104 nan 8.240 nan 0.000 0.531 53 D N 2.302 122.647 120.400 -0.091 0.000 2.123 53 D HA -0.089 4.551 4.640 -0.000 0.000 0.196 53 D C 2.171 178.419 176.300 -0.087 0.000 0.992 53 D CA 1.390 55.361 54.000 -0.048 0.000 0.833 53 D CB -0.195 40.600 40.800 -0.008 0.000 0.954 53 D HN 0.525 nan 8.370 nan 0.000 0.455 54 T N 0.438 114.911 114.554 -0.135 0.000 2.635 54 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 54 T C 1.937 176.552 174.700 -0.141 0.000 1.040 54 T CA 1.841 63.855 62.100 -0.144 0.000 1.156 54 T CB -0.394 68.352 68.868 -0.203 0.000 0.863 54 T HN 0.221 nan 8.240 nan 0.000 0.430 55 A N 2.517 125.227 122.820 -0.182 0.000 1.845 55 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 55 A C 1.569 179.095 177.584 -0.097 0.000 1.195 55 A CA 1.174 53.120 52.037 -0.152 0.000 0.616 55 A CB -0.520 18.362 19.000 -0.197 0.000 0.832 55 A HN 0.700 nan 8.150 nan 0.000 0.443 56 R N 0.000 120.451 120.500 -0.082 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.074 56.100 -0.043 0.000 0.000 56 R CB 0.000 30.289 30.300 -0.019 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000