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 1vqk_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 0.000 176.281 176.300 -0.032 0.000 0.893 4 R CA 0.000 56.060 56.100 -0.066 0.000 0.921 4 R CB 0.000 30.232 30.300 -0.113 0.000 0.687 5 E N 0.767 120.944 120.200 -0.038 0.000 2.221 5 E HA 0.274 4.624 4.350 -0.000 0.000 0.268 5 E C -0.921 175.690 176.600 0.018 0.000 0.933 5 E CA -0.639 55.760 56.400 -0.002 0.000 0.809 5 E CB 2.067 31.762 29.700 -0.009 0.000 1.190 5 E HN 0.459 nan 8.360 nan 0.000 0.406 6 C N 3.850 123.185 119.300 0.059 0.000 2.624 6 C HA 0.079 4.539 4.460 -0.000 0.000 0.397 6 C C 1.081 176.105 174.990 0.057 0.000 1.331 6 C CA -0.477 58.597 59.018 0.094 0.000 1.716 6 C CB -0.857 26.983 27.740 0.168 0.000 2.452 6 C HN 0.720 nan 8.230 nan 0.000 0.586 7 D N 2.663 123.068 120.400 0.008 0.000 2.411 7 D HA -0.113 4.527 4.640 -0.000 0.000 0.226 7 D C 0.897 177.203 176.300 0.010 0.000 0.988 7 D CA 1.466 55.452 54.000 -0.024 0.000 0.938 7 D CB 0.093 40.851 40.800 -0.070 0.000 0.883 7 D HN 0.906 nan 8.370 nan 0.000 0.525 8 Y N -0.021 120.243 120.300 -0.061 0.000 2.453 8 Y HA -0.043 4.507 4.550 -0.000 0.000 0.273 8 Y C 2.466 178.368 175.900 0.004 0.000 1.130 8 Y CA 0.847 58.957 58.100 0.016 0.000 1.271 8 Y CB -0.361 38.210 38.460 0.185 0.000 1.253 8 Y HN 0.115 nan 8.280 nan 0.000 0.512 9 C N -0.285 119.126 119.300 0.186 0.000 2.533 9 C HA 0.551 5.011 4.460 -0.000 0.000 0.272 9 C C 1.997 176.974 174.990 -0.021 0.000 1.371 9 C CA 0.594 59.621 59.018 0.015 0.000 1.758 9 C CB -0.297 27.580 27.740 0.228 0.000 1.972 9 C HN 0.963 nan 8.230 nan 0.000 0.522 10 G N 0.876 109.690 108.800 0.023 0.000 2.234 10 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.235 10 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.235 10 G C 0.344 175.265 174.900 0.035 0.000 0.997 10 G CA 0.844 45.947 45.100 0.005 0.000 0.623 10 G HN 1.181 nan 8.290 nan 0.000 0.514 11 T N -0.098 114.501 114.554 0.074 0.000 2.748 11 T HA 0.468 4.818 4.350 -0.000 0.000 0.304 11 T C -0.066 174.672 174.700 0.063 0.000 1.041 11 T CA 0.238 62.383 62.100 0.075 0.000 1.033 11 T CB 1.271 70.203 68.868 0.106 0.000 0.995 11 T HN 0.156 nan 8.240 nan 0.000 0.536 12 D N 0.684 121.114 120.400 0.051 0.000 2.302 12 D HA 0.272 4.912 4.640 -0.000 0.000 0.248 12 D C 0.139 176.470 176.300 0.053 0.000 1.094 12 D CA -0.145 53.879 54.000 0.039 0.000 0.897 12 D CB 0.944 41.760 40.800 0.027 0.000 1.200 12 D HN 0.504 nan 8.370 nan 0.000 0.429 13 I N 1.868 122.466 120.570 0.048 0.000 2.301 13 I HA -0.017 4.153 4.170 -0.000 0.000 0.292 13 I C 0.761 176.907 176.117 0.048 0.000 1.046 13 I CA -0.605 60.732 61.300 0.062 0.000 1.282 13 I CB 0.619 38.662 38.000 0.072 0.000 1.409 13 I HN 0.259 nan 8.210 nan 0.000 0.484 14 E N 10.865 131.094 120.200 0.049 0.000 2.694 14 E HA -0.001 4.349 4.350 -0.000 0.000 0.250 14 E C -2.147 174.475 176.600 0.038 0.000 0.963 14 E CA -0.907 55.517 56.400 0.039 0.000 0.949 14 E CB 0.353 30.076 29.700 0.038 0.000 0.911 14 E HN 0.232 nan 8.360 nan 0.000 0.500 15 P HA 0.079 nan 4.420 nan 0.000 0.267 15 P C 0.404 177.722 177.300 0.031 0.000 1.200 15 P CA 0.835 63.952 63.100 0.028 0.000 0.772 15 P CB 0.714 32.426 31.700 0.020 0.000 0.855 16 G N 0.728 109.549 108.800 0.035 0.000 2.182 16 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.248 16 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.248 16 G C 0.035 174.959 174.900 0.039 0.000 1.042 16 G CA 0.262 45.383 45.100 0.034 0.000 0.775 16 G HN 0.760 nan 8.290 nan 0.000 0.501 17 T N -1.368 113.216 114.554 0.051 0.000 2.754 17 T HA 0.899 5.249 4.350 -0.000 0.000 0.296 17 T C 0.661 175.409 174.700 0.080 0.000 1.205 17 T CA 0.860 62.995 62.100 0.057 0.000 1.009 17 T CB 1.659 70.559 68.868 0.053 0.000 1.368 17 T HN 2.126 nan 8.240 nan 0.000 0.509 18 G N 0.792 109.644 108.800 0.087 0.000 2.860 18 G HA2 0.023 3.983 3.960 -0.000 0.000 0.553 18 G HA3 0.023 3.983 3.960 -0.000 0.000 0.553 18 G C -0.611 174.364 174.900 0.125 0.000 1.439 18 G CA -0.289 44.884 45.100 0.121 0.000 0.879 18 G HN 0.908 nan 8.290 nan 0.000 0.545 19 T N 0.632 115.285 114.554 0.165 0.000 2.900 19 T HA 0.660 5.010 4.350 -0.000 0.000 0.295 19 T C 0.077 174.882 174.700 0.175 0.000 1.044 19 T CA -0.355 61.836 62.100 0.151 0.000 0.995 19 T CB 1.808 70.757 68.868 0.134 0.000 1.072 19 T HN 0.806 nan 8.240 nan 0.000 0.473 20 M N 3.466 123.109 119.600 0.072 0.000 2.167 20 M HA 0.574 5.054 4.480 -0.000 0.000 0.333 20 M C -1.706 174.626 176.300 0.053 0.000 1.030 20 M CA -0.901 54.343 55.300 -0.092 0.000 0.963 20 M CB 0.720 33.132 32.600 -0.314 0.000 1.589 20 M HN 0.656 nan 8.290 nan 0.000 0.431 21 F N 6.017 125.950 119.950 -0.030 0.000 2.405 21 F HA 0.490 5.017 4.527 -0.000 0.000 0.355 21 F C -1.112 174.614 175.800 -0.124 0.000 1.121 21 F CA -0.566 57.412 58.000 -0.037 0.000 1.112 21 F CB 0.948 39.991 39.000 0.072 0.000 1.126 21 F HN 0.259 nan 8.300 nan 0.000 0.481 22 V N 7.153 126.621 119.914 -0.744 0.000 2.320 22 V HA 0.159 4.279 4.120 -0.000 0.000 0.265 22 V C 0.550 176.146 176.094 -0.829 0.000 1.048 22 V CA -0.686 61.278 62.300 -0.561 0.000 0.865 22 V CB -0.266 31.367 31.823 -0.317 0.000 1.043 22 V HN 0.678 nan 8.190 nan 0.000 0.474 23 H N 3.108 121.881 119.070 -0.495 0.000 2.895 23 H HA 0.026 4.582 4.556 -0.000 0.000 0.371 23 H C 1.243 176.470 175.328 -0.169 0.000 1.219 23 H CA 0.405 56.297 56.048 -0.261 0.000 1.431 23 H CB 1.326 31.095 29.762 0.012 0.000 1.414 23 H HN 0.533 nan 8.280 nan 0.000 0.617 24 K N 0.676 121.120 120.400 0.073 0.000 2.063 24 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 24 K C 1.016 177.634 176.600 0.029 0.000 1.048 24 K CA 2.035 58.342 56.287 0.034 0.000 0.928 24 K CB -0.042 32.498 32.500 0.066 0.000 0.713 24 K HN 0.629 nan 8.250 nan 0.000 0.442 25 D N -1.693 118.738 120.400 0.052 0.000 2.349 25 D HA 0.016 4.656 4.640 -0.000 0.000 0.224 25 D C 1.084 177.393 176.300 0.015 0.000 1.029 25 D CA 0.918 54.933 54.000 0.025 0.000 0.879 25 D CB 0.323 41.134 40.800 0.018 0.000 0.906 25 D HN 0.459 nan 8.370 nan 0.000 0.528 26 G N -0.463 108.347 108.800 0.017 0.000 2.195 26 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.224 26 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.224 26 G C 0.589 175.501 174.900 0.021 0.000 0.990 26 G CA 0.160 45.261 45.100 0.002 0.000 0.639 26 G HN 0.787 nan 8.290 nan 0.000 0.514 27 A N -0.229 122.619 122.820 0.047 0.000 2.475 27 A HA 0.616 4.936 4.320 -0.000 0.000 0.239 27 A C 0.555 178.235 177.584 0.159 0.000 1.087 27 A CA 1.622 53.688 52.037 0.049 0.000 0.779 27 A CB 0.354 19.299 19.000 -0.091 0.000 1.036 27 A HN 0.910 nan 8.150 nan 0.000 0.506 28 T N 1.092 115.733 114.554 0.145 0.000 2.879 28 T HA 0.560 4.910 4.350 -0.000 0.000 0.290 28 T C -0.775 174.001 174.700 0.127 0.000 0.993 28 T CA -0.188 61.982 62.100 0.117 0.000 0.975 28 T CB 1.387 70.271 68.868 0.026 0.000 0.981 28 T HN 0.630 nan 8.240 nan 0.000 0.439 29 T N 3.351 117.963 114.554 0.097 0.000 2.815 29 T HA 0.354 4.704 4.350 -0.000 0.000 0.289 29 T C -0.716 173.819 174.700 -0.274 0.000 1.000 29 T CA -0.631 61.440 62.100 -0.048 0.000 0.958 29 T CB 0.332 69.199 68.868 -0.003 0.000 0.944 29 T HN 0.486 nan 8.240 nan 0.000 0.442 30 H N 2.060 121.018 119.070 -0.186 0.000 2.723 30 H HA 0.432 4.988 4.556 -0.000 0.000 0.294 30 H C -0.644 174.569 175.328 -0.192 0.000 1.079 30 H CA -0.181 55.810 56.048 -0.096 0.000 1.411 30 H CB 0.175 29.923 29.762 -0.023 0.000 1.439 30 H HN 0.482 nan 8.280 nan 0.000 0.474 31 F N 1.446 121.491 119.950 0.159 0.000 2.443 31 F HA 0.154 4.681 4.527 -0.000 0.000 0.335 31 F C 1.251 177.118 175.800 0.112 0.000 1.104 31 F CA -0.833 57.238 58.000 0.119 0.000 1.013 31 F CB 1.135 40.161 39.000 0.043 0.000 1.136 31 F HN 0.706 nan 8.300 nan 0.000 0.470 32 C N -0.491 118.995 119.300 0.311 0.000 2.514 32 C HA 0.391 4.851 4.460 -0.000 0.000 0.271 32 C C 0.674 175.762 174.990 0.164 0.000 1.399 32 C CA 0.344 59.486 59.018 0.206 0.000 1.765 32 C CB -1.610 26.239 27.740 0.182 0.000 1.893 32 C HN 0.743 nan 8.230 nan 0.000 0.531 33 S N -0.419 115.382 115.700 0.169 0.000 2.611 33 S HA 0.453 4.923 4.470 -0.000 0.000 0.268 33 S C 0.411 175.005 174.600 -0.011 0.000 1.156 33 S CA 0.340 58.584 58.200 0.073 0.000 0.817 33 S CB 0.797 64.035 63.200 0.062 0.000 1.122 33 S HN 0.761 nan 8.310 nan 0.000 0.466 34 S N 1.055 116.720 115.700 -0.059 0.000 2.368 34 S HA -0.149 4.321 4.470 -0.000 0.000 0.224 34 S C 1.730 176.238 174.600 -0.153 0.000 1.029 34 S CA 1.221 59.341 58.200 -0.133 0.000 0.988 34 S CB -0.817 62.321 63.200 -0.103 0.000 0.838 34 S HN 0.828 nan 8.310 nan 0.000 0.462 35 K N 0.633 120.975 120.400 -0.096 0.000 2.059 35 K HA -0.181 4.139 4.320 -0.000 0.000 0.212 35 K C 2.158 178.722 176.600 -0.059 0.000 1.050 35 K CA 1.983 58.216 56.287 -0.089 0.000 0.927 35 K CB -0.693 31.741 32.500 -0.111 0.000 0.714 35 K HN 0.522 nan 8.250 nan 0.000 0.447 36 C N 1.055 120.351 119.300 -0.007 0.000 2.453 36 C HA -0.034 4.426 4.460 -0.000 0.000 0.277 36 C C 2.359 177.040 174.990 -0.516 0.000 1.262 36 C CA 0.826 59.796 59.018 -0.080 0.000 1.718 36 C CB -0.778 27.106 27.740 0.241 0.000 2.031 36 C HN 0.591 nan 8.230 nan 0.000 0.480 37 E N 0.987 120.810 120.200 -0.629 0.000 2.058 37 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 37 E C 1.845 178.064 176.600 -0.636 0.000 0.997 37 E CA 1.235 56.969 56.400 -1.109 0.000 0.801 37 E CB -0.248 28.862 29.700 -0.984 0.000 0.746 37 E HN 0.609 nan 8.360 nan 0.000 0.450 38 N N 0.842 119.307 118.700 -0.392 0.000 2.166 38 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 38 N C 1.443 176.846 175.510 -0.178 0.000 1.019 38 N CA 1.071 53.973 53.050 -0.246 0.000 0.856 38 N CB -0.365 38.024 38.487 -0.164 0.000 0.993 38 N HN 0.158 nan 8.380 nan 0.000 0.426 39 N N 0.898 119.502 118.700 -0.160 0.000 2.244 39 N HA -0.004 4.736 4.740 -0.000 0.000 0.183 39 N C 1.708 177.190 175.510 -0.047 0.000 1.016 39 N CA 1.083 54.121 53.050 -0.020 0.000 0.866 39 N CB -0.182 38.412 38.487 0.177 0.000 0.980 39 N HN 0.222 nan 8.380 nan 0.000 0.430 40 A N 0.876 123.532 122.820 -0.273 0.000 1.873 40 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 40 A C 1.554 179.105 177.584 -0.055 0.000 1.186 40 A CA 1.538 53.519 52.037 -0.094 0.000 0.616 40 A CB -0.452 18.459 19.000 -0.148 0.000 0.823 40 A HN 0.109 nan 8.150 nan 0.000 0.442 41 D N -0.021 120.282 120.400 -0.161 0.000 2.263 41 D HA -0.083 4.557 4.640 -0.000 0.000 0.208 41 D C 1.650 177.915 176.300 -0.058 0.000 0.971 41 D CA 0.752 54.674 54.000 -0.131 0.000 0.867 41 D CB -0.218 40.471 40.800 -0.186 0.000 0.929 41 D HN 0.471 nan 8.370 nan 0.000 0.492 42 L N -0.884 120.319 121.223 -0.033 0.000 2.492 42 L HA 0.119 4.459 4.340 -0.000 0.000 0.223 42 L C 1.547 178.434 176.870 0.029 0.000 1.132 42 L CA 0.577 55.418 54.840 0.001 0.000 0.850 42 L CB -0.062 42.007 42.059 0.017 0.000 0.966 42 L HN 0.138 nan 8.230 nan 0.000 0.454 43 G N 0.543 109.372 108.800 0.048 0.000 2.141 43 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.231 43 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.231 43 G C 0.187 175.142 174.900 0.090 0.000 0.984 43 G CA -0.396 44.744 45.100 0.067 0.000 0.660 43 G HN 0.313 nan 8.290 nan 0.000 0.525 44 R N 0.566 121.142 120.500 0.126 0.000 2.441 44 R HA 0.501 4.841 4.340 -0.000 0.000 0.284 44 R C -0.054 176.353 176.300 0.178 0.000 1.070 44 R CA -0.229 55.955 56.100 0.140 0.000 1.047 44 R CB 0.840 31.244 30.300 0.174 0.000 1.016 44 R HN 0.420 nan 8.270 nan 0.000 0.477 45 E N 1.426 121.663 120.200 0.061 0.000 2.156 45 E HA 0.159 4.509 4.350 -0.000 0.000 0.279 45 E C 0.512 176.990 176.600 -0.203 0.000 0.965 45 E CA -0.333 56.047 56.400 -0.034 0.000 0.789 45 E CB 1.657 31.332 29.700 -0.042 0.000 1.098 45 E HN 0.719 nan 8.360 nan 0.000 0.397 46 A N 4.489 126.993 122.820 -0.528 0.000 1.985 46 A HA -0.321 3.999 4.320 -0.000 0.000 0.223 46 A C 1.824 179.143 177.584 -0.442 0.000 1.189 46 A CA 1.706 53.297 52.037 -0.743 0.000 0.658 46 A CB -0.403 17.969 19.000 -1.046 0.000 0.820 46 A HN 0.636 nan 8.150 nan 0.000 0.464 47 R N -0.532 119.790 120.500 -0.296 0.000 2.189 47 R HA -0.044 4.296 4.340 -0.000 0.000 0.223 47 R C 0.844 177.041 176.300 -0.172 0.000 1.092 47 R CA 1.138 57.113 56.100 -0.209 0.000 0.989 47 R CB -0.348 29.865 30.300 -0.146 0.000 0.876 47 R HN 0.554 nan 8.270 nan 0.000 0.457 48 N N 0.641 119.247 118.700 -0.156 0.000 2.398 48 N HA 0.047 4.787 4.740 -0.000 0.000 0.188 48 N C 0.048 175.487 175.510 -0.117 0.000 1.122 48 N CA 0.466 53.453 53.050 -0.104 0.000 0.866 48 N CB 0.501 38.954 38.487 -0.058 0.000 0.970 48 N HN 0.163 nan 8.380 nan 0.000 0.462 49 L N 1.375 122.465 121.223 -0.222 0.000 2.264 49 L HA 0.231 4.571 4.340 -0.000 0.000 0.287 49 L C 1.313 177.946 176.870 -0.395 0.000 1.039 49 L CA -0.294 54.362 54.840 -0.308 0.000 0.829 49 L CB 1.374 43.113 42.059 -0.532 0.000 1.211 49 L HN -0.087 nan 8.230 nan 0.000 0.427 50 E N 3.655 123.756 120.200 -0.165 0.000 2.147 50 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 50 E C 1.545 178.114 176.600 -0.051 0.000 1.005 50 E CA 2.052 58.404 56.400 -0.079 0.000 0.810 50 E CB 0.009 29.727 29.700 0.030 0.000 0.736 50 E HN 0.804 nan 8.360 nan 0.000 0.460 51 W N 1.082 122.395 121.300 0.022 0.000 2.611 51 W HA 0.042 4.702 4.660 -0.000 0.000 0.251 51 W C 0.120 176.657 176.519 0.029 0.000 1.265 51 W CA 0.271 57.632 57.345 0.027 0.000 1.295 51 W CB -0.895 28.587 29.460 0.036 0.000 1.129 51 W HN -0.239 nan 8.180 nan 0.000 0.630 52 T N 2.807 117.081 114.554 -0.466 0.000 2.907 52 T HA -0.019 4.331 4.350 -0.000 0.000 0.298 52 T C 0.852 175.457 174.700 -0.158 0.000 1.017 52 T CA -0.083 61.764 62.100 -0.421 0.000 1.118 52 T CB 1.531 69.990 68.868 -0.683 0.000 0.948 52 T HN -0.120 nan 8.240 nan 0.000 0.531 53 D N 1.999 122.356 120.400 -0.071 0.000 2.097 53 D HA -0.084 4.556 4.640 -0.000 0.000 0.195 53 D C 2.201 178.452 176.300 -0.081 0.000 0.989 53 D CA 1.377 55.354 54.000 -0.038 0.000 0.827 53 D CB -0.321 40.477 40.800 -0.003 0.000 0.966 53 D HN 0.529 nan 8.370 nan 0.000 0.456 54 T N 0.853 115.331 114.554 -0.127 0.000 2.597 54 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 54 T C 1.947 176.564 174.700 -0.137 0.000 1.053 54 T CA 2.130 64.146 62.100 -0.141 0.000 1.165 54 T CB -0.495 68.249 68.868 -0.206 0.000 0.863 54 T HN 0.228 nan 8.240 nan 0.000 0.427 55 A N 1.998 124.710 122.820 -0.180 0.000 1.851 55 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 55 A C 1.607 179.135 177.584 -0.095 0.000 1.195 55 A CA 1.080 53.026 52.037 -0.150 0.000 0.622 55 A CB -0.552 18.331 19.000 -0.194 0.000 0.831 55 A HN 0.454 nan 8.150 nan 0.000 0.444 56 R N 0.000 120.453 120.500 -0.079 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.076 56.100 -0.040 0.000 0.000 56 R CB 0.000 30.291 30.300 -0.016 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000