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 1vq4_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 0.000 176.283 176.300 -0.029 0.000 0.893 4 R CA 0.000 56.068 56.100 -0.054 0.000 0.921 4 R CB 0.000 30.252 30.300 -0.080 0.000 0.687 5 E N 1.159 121.330 120.200 -0.048 0.000 2.210 5 E HA 0.211 4.561 4.350 -0.000 0.000 0.266 5 E C -0.932 175.669 176.600 0.003 0.000 0.883 5 E CA -0.621 55.771 56.400 -0.014 0.000 0.761 5 E CB 1.789 31.474 29.700 -0.025 0.000 1.156 5 E HN 0.584 nan 8.360 nan 0.000 0.412 6 C N 5.209 124.541 119.300 0.053 0.000 2.601 6 C HA 0.023 4.483 4.460 -0.000 0.000 0.405 6 C C 0.858 175.878 174.990 0.051 0.000 1.441 6 C CA -0.319 58.753 59.018 0.091 0.000 1.555 6 C CB -0.913 26.925 27.740 0.163 0.000 2.450 6 C HN 0.714 nan 8.230 nan 0.000 0.614 7 D N 3.287 123.690 120.400 0.007 0.000 2.400 7 D HA -0.043 4.597 4.640 -0.000 0.000 0.242 7 D C 0.688 176.999 176.300 0.019 0.000 1.077 7 D CA 1.090 55.076 54.000 -0.023 0.000 0.943 7 D CB -0.019 40.750 40.800 -0.051 0.000 0.882 7 D HN 0.906 nan 8.370 nan 0.000 0.529 8 Y N -0.160 120.107 120.300 -0.054 0.000 2.891 8 Y HA -0.029 4.521 4.550 -0.000 0.000 0.228 8 Y C 2.390 178.277 175.900 -0.021 0.000 1.000 8 Y CA 0.580 58.684 58.100 0.006 0.000 1.491 8 Y CB -0.443 38.109 38.460 0.155 0.000 1.394 8 Y HN 0.134 nan 8.280 nan 0.000 0.477 9 C N -0.288 119.098 119.300 0.143 0.000 2.475 9 C HA 0.491 4.951 4.460 -0.000 0.000 0.279 9 C C 2.032 176.986 174.990 -0.060 0.000 1.322 9 C CA 0.904 59.899 59.018 -0.038 0.000 1.734 9 C CB -0.312 27.504 27.740 0.128 0.000 2.005 9 C HN 0.993 nan 8.230 nan 0.000 0.495 10 G N 0.394 109.199 108.800 0.008 0.000 2.231 10 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.206 10 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.206 10 G C 0.244 175.155 174.900 0.018 0.000 0.996 10 G CA 0.633 45.726 45.100 -0.010 0.000 0.645 10 G HN 1.112 nan 8.290 nan 0.000 0.498 11 T N -0.458 114.128 114.554 0.054 0.000 2.788 11 T HA 0.510 4.860 4.350 -0.000 0.000 0.287 11 T C -0.189 174.544 174.700 0.055 0.000 1.007 11 T CA -0.066 62.069 62.100 0.058 0.000 1.005 11 T CB 1.518 70.438 68.868 0.088 0.000 1.012 11 T HN 0.063 nan 8.240 nan 0.000 0.530 12 D N 0.856 121.283 120.400 0.045 0.000 2.351 12 D HA 0.230 4.870 4.640 -0.000 0.000 0.251 12 D C 0.119 176.451 176.300 0.053 0.000 1.137 12 D CA -0.024 53.998 54.000 0.038 0.000 0.879 12 D CB 0.751 41.567 40.800 0.027 0.000 1.181 12 D HN 0.487 nan 8.370 nan 0.000 0.448 13 I N 2.350 122.952 120.570 0.054 0.000 2.308 13 I HA -0.037 4.133 4.170 -0.000 0.000 0.293 13 I C 0.829 176.979 176.117 0.056 0.000 1.078 13 I CA -0.510 60.832 61.300 0.069 0.000 1.292 13 I CB 0.437 38.488 38.000 0.085 0.000 1.423 13 I HN 0.229 nan 8.210 nan 0.000 0.493 14 E N 10.952 131.184 120.200 0.054 0.000 2.694 14 E HA -0.003 4.347 4.350 -0.000 0.000 0.250 14 E C -2.116 174.510 176.600 0.044 0.000 0.963 14 E CA -1.057 55.369 56.400 0.044 0.000 0.949 14 E CB 0.304 30.029 29.700 0.042 0.000 0.911 14 E HN 0.232 nan 8.360 nan 0.000 0.500 15 P HA 0.054 nan 4.420 nan 0.000 0.265 15 P C 0.348 177.670 177.300 0.037 0.000 1.187 15 P CA 0.951 64.073 63.100 0.037 0.000 0.766 15 P CB 0.612 32.329 31.700 0.028 0.000 0.820 16 G N 0.871 109.695 108.800 0.041 0.000 2.212 16 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.255 16 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.255 16 G C -0.069 174.855 174.900 0.041 0.000 1.062 16 G CA 0.095 45.217 45.100 0.037 0.000 0.815 16 G HN 0.774 nan 8.290 nan 0.000 0.497 17 T N -1.453 113.132 114.554 0.053 0.000 2.769 17 T HA 0.890 5.240 4.350 -0.000 0.000 0.306 17 T C 0.518 175.265 174.700 0.078 0.000 1.400 17 T CA 0.888 63.023 62.100 0.057 0.000 1.007 17 T CB 1.670 70.571 68.868 0.056 0.000 1.392 17 T HN 2.214 nan 8.240 nan 0.000 0.500 18 G N 0.867 109.716 108.800 0.082 0.000 2.795 18 G HA2 0.087 4.047 3.960 -0.000 0.000 0.664 18 G HA3 0.087 4.047 3.960 -0.000 0.000 0.664 18 G C -0.668 174.296 174.900 0.108 0.000 1.381 18 G CA -0.352 44.816 45.100 0.113 0.000 0.853 18 G HN 0.916 nan 8.290 nan 0.000 0.545 19 T N 0.696 115.336 114.554 0.144 0.000 2.893 19 T HA 0.676 5.026 4.350 -0.000 0.000 0.291 19 T C 0.121 174.909 174.700 0.147 0.000 1.028 19 T CA -0.312 61.864 62.100 0.127 0.000 0.995 19 T CB 1.801 70.736 68.868 0.112 0.000 1.051 19 T HN 0.848 nan 8.240 nan 0.000 0.470 20 M N 3.603 123.230 119.600 0.045 0.000 2.114 20 M HA 0.565 5.045 4.480 -0.000 0.000 0.332 20 M C -1.717 174.624 176.300 0.068 0.000 1.014 20 M CA -0.906 54.332 55.300 -0.103 0.000 0.956 20 M CB 0.653 33.044 32.600 -0.348 0.000 1.551 20 M HN 0.633 nan 8.290 nan 0.000 0.427 21 F N 6.214 126.166 119.950 0.003 0.000 2.391 21 F HA 0.481 5.008 4.527 -0.000 0.000 0.359 21 F C -1.125 174.617 175.800 -0.097 0.000 1.122 21 F CA -0.569 57.424 58.000 -0.011 0.000 1.120 21 F CB 0.873 39.938 39.000 0.108 0.000 1.142 21 F HN 0.269 nan 8.300 nan 0.000 0.483 22 V N 7.238 126.739 119.914 -0.688 0.000 2.408 22 V HA 0.142 4.262 4.120 -0.000 0.000 0.267 22 V C 0.591 176.132 176.094 -0.922 0.000 1.047 22 V CA -0.592 61.372 62.300 -0.560 0.000 0.937 22 V CB 0.004 31.645 31.823 -0.303 0.000 0.999 22 V HN 0.665 nan 8.190 nan 0.000 0.472 23 H N 3.426 122.166 119.070 -0.550 0.000 2.671 23 H HA 0.099 4.655 4.556 -0.000 0.000 0.372 23 H C 1.141 176.343 175.328 -0.210 0.000 1.227 23 H CA -0.004 55.828 56.048 -0.360 0.000 1.426 23 H CB 1.352 31.064 29.762 -0.083 0.000 1.480 23 H HN 0.561 nan 8.280 nan 0.000 0.611 24 K N 0.746 121.164 120.400 0.031 0.000 2.032 24 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 24 K C 1.166 177.777 176.600 0.018 0.000 1.048 24 K CA 2.156 58.453 56.287 0.016 0.000 0.927 24 K CB -0.118 32.414 32.500 0.053 0.000 0.712 24 K HN 0.638 nan 8.250 nan 0.000 0.441 25 D N -1.612 118.813 120.400 0.042 0.000 2.371 25 D HA -0.025 4.615 4.640 -0.000 0.000 0.221 25 D C 1.140 177.444 176.300 0.006 0.000 0.986 25 D CA 1.131 55.142 54.000 0.018 0.000 0.899 25 D CB 0.220 41.027 40.800 0.012 0.000 0.902 25 D HN 0.506 nan 8.370 nan 0.000 0.530 26 G N -0.669 108.136 108.800 0.007 0.000 2.218 26 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.216 26 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.216 26 G C 0.571 175.476 174.900 0.009 0.000 0.994 26 G CA 0.198 45.294 45.100 -0.007 0.000 0.637 26 G HN 0.799 nan 8.290 nan 0.000 0.505 27 A N -0.002 122.834 122.820 0.026 0.000 2.492 27 A HA 0.580 4.900 4.320 -0.000 0.000 0.236 27 A C 0.556 178.224 177.584 0.140 0.000 1.078 27 A CA 1.679 53.728 52.037 0.020 0.000 0.773 27 A CB 0.288 19.202 19.000 -0.143 0.000 1.023 27 A HN 0.870 nan 8.150 nan 0.000 0.504 28 T N 1.442 116.074 114.554 0.130 0.000 2.841 28 T HA 0.558 4.908 4.350 -0.000 0.000 0.285 28 T C -0.641 174.168 174.700 0.182 0.000 0.991 28 T CA -0.150 62.033 62.100 0.139 0.000 0.966 28 T CB 1.283 70.198 68.868 0.079 0.000 0.962 28 T HN 0.615 nan 8.240 nan 0.000 0.438 29 T N 3.633 118.289 114.554 0.169 0.000 2.833 29 T HA 0.340 4.690 4.350 -0.000 0.000 0.297 29 T C -0.638 173.959 174.700 -0.171 0.000 1.015 29 T CA -0.645 61.486 62.100 0.051 0.000 0.963 29 T CB 0.224 69.171 68.868 0.132 0.000 0.955 29 T HN 0.476 nan 8.240 nan 0.000 0.449 30 H N 2.058 121.022 119.070 -0.177 0.000 2.580 30 H HA 0.495 5.051 4.556 -0.000 0.000 0.322 30 H C -0.588 174.608 175.328 -0.221 0.000 1.082 30 H CA -0.218 55.773 56.048 -0.095 0.000 1.383 30 H CB 0.276 30.026 29.762 -0.021 0.000 1.450 30 H HN 0.477 nan 8.280 nan 0.000 0.505 31 F N 0.738 120.788 119.950 0.167 0.000 2.522 31 F HA 0.200 4.727 4.527 -0.000 0.000 0.324 31 F C 0.999 176.866 175.800 0.112 0.000 1.077 31 F CA -0.877 57.197 58.000 0.124 0.000 0.944 31 F CB 1.330 40.357 39.000 0.045 0.000 1.175 31 F HN 0.702 nan 8.300 nan 0.000 0.468 32 C N -1.114 118.375 119.300 0.314 0.000 2.673 32 C HA 0.526 4.986 4.460 -0.000 0.000 0.264 32 C C 0.519 175.607 174.990 0.164 0.000 1.304 32 C CA 0.190 59.332 59.018 0.206 0.000 1.727 32 C CB -1.646 26.203 27.740 0.181 0.000 1.932 32 C HN 0.734 nan 8.230 nan 0.000 0.563 33 S N -0.362 115.439 115.700 0.169 0.000 2.636 33 S HA 0.427 4.897 4.470 -0.000 0.000 0.266 33 S C 0.386 174.969 174.600 -0.027 0.000 1.147 33 S CA 0.384 58.625 58.200 0.069 0.000 0.815 33 S CB 0.627 63.868 63.200 0.068 0.000 1.119 33 S HN 0.758 nan 8.310 nan 0.000 0.470 34 S N 0.897 116.550 115.700 -0.077 0.000 2.383 34 S HA -0.104 4.366 4.470 -0.000 0.000 0.227 34 S C 1.706 176.206 174.600 -0.167 0.000 1.026 34 S CA 1.117 59.221 58.200 -0.159 0.000 0.981 34 S CB -0.752 62.374 63.200 -0.122 0.000 0.818 34 S HN 0.822 nan 8.310 nan 0.000 0.472 35 K N 0.712 121.054 120.400 -0.097 0.000 2.020 35 K HA -0.163 4.157 4.320 -0.000 0.000 0.212 35 K C 2.135 178.711 176.600 -0.041 0.000 1.050 35 K CA 1.969 58.207 56.287 -0.082 0.000 0.929 35 K CB -0.674 31.771 32.500 -0.092 0.000 0.714 35 K HN 0.511 nan 8.250 nan 0.000 0.443 36 C N 1.102 120.411 119.300 0.015 0.000 2.462 36 C HA -0.041 4.419 4.460 -0.000 0.000 0.278 36 C C 2.364 177.051 174.990 -0.504 0.000 1.253 36 C CA 0.871 59.835 59.018 -0.090 0.000 1.713 36 C CB -0.844 27.034 27.740 0.230 0.000 2.049 36 C HN 0.598 nan 8.230 nan 0.000 0.477 37 E N 1.031 120.851 120.200 -0.634 0.000 2.114 37 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 37 E C 1.817 178.052 176.600 -0.610 0.000 1.008 37 E CA 1.392 57.121 56.400 -1.118 0.000 0.810 37 E CB -0.243 28.815 29.700 -1.070 0.000 0.739 37 E HN 0.623 nan 8.360 nan 0.000 0.456 38 N N 0.601 119.070 118.700 -0.385 0.000 2.216 38 N HA -0.095 4.645 4.740 -0.000 0.000 0.183 38 N C 1.427 176.842 175.510 -0.158 0.000 1.017 38 N CA 0.982 53.888 53.050 -0.240 0.000 0.861 38 N CB -0.328 38.059 38.487 -0.168 0.000 0.986 38 N HN 0.165 nan 8.380 nan 0.000 0.428 39 N N 1.175 119.798 118.700 -0.129 0.000 2.188 39 N HA -0.014 4.726 4.740 -0.000 0.000 0.184 39 N C 1.791 177.304 175.510 0.006 0.000 1.018 39 N CA 1.168 54.233 53.050 0.024 0.000 0.858 39 N CB -0.210 38.424 38.487 0.246 0.000 0.989 39 N HN 0.200 nan 8.380 nan 0.000 0.426 40 A N 1.174 123.853 122.820 -0.234 0.000 1.883 40 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 40 A C 1.704 179.293 177.584 0.007 0.000 1.186 40 A CA 1.765 53.778 52.037 -0.039 0.000 0.624 40 A CB -0.630 18.309 19.000 -0.103 0.000 0.822 40 A HN 0.173 nan 8.150 nan 0.000 0.444 41 D N -0.116 120.218 120.400 -0.110 0.000 2.182 41 D HA -0.105 4.535 4.640 -0.000 0.000 0.201 41 D C 1.723 178.006 176.300 -0.030 0.000 0.986 41 D CA 0.901 54.845 54.000 -0.093 0.000 0.847 41 D CB -0.252 40.450 40.800 -0.164 0.000 0.942 41 D HN 0.459 nan 8.370 nan 0.000 0.467 42 L N -0.323 120.894 121.223 -0.010 0.000 2.549 42 L HA -0.009 4.331 4.340 -0.000 0.000 0.229 42 L C 1.692 178.591 176.870 0.048 0.000 1.158 42 L CA 0.671 55.522 54.840 0.019 0.000 0.842 42 L CB -0.227 41.853 42.059 0.035 0.000 0.952 42 L HN 0.154 nan 8.230 nan 0.000 0.452 43 G N 0.048 108.889 108.800 0.068 0.000 2.176 43 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.253 43 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.253 43 G C 0.376 175.342 174.900 0.111 0.000 0.979 43 G CA -0.164 44.987 45.100 0.086 0.000 0.641 43 G HN 0.347 nan 8.290 nan 0.000 0.530 44 R N 0.766 121.351 120.500 0.142 0.000 2.641 44 R HA 0.505 4.845 4.340 -0.000 0.000 0.269 44 R C 0.057 176.474 176.300 0.195 0.000 1.074 44 R CA 0.103 56.297 56.100 0.157 0.000 1.133 44 R CB 0.540 30.955 30.300 0.192 0.000 1.029 44 R HN 0.485 nan 8.270 nan 0.000 0.488 45 E N 0.818 121.066 120.200 0.081 0.000 2.171 45 E HA 0.208 4.558 4.350 -0.000 0.000 0.271 45 E C 0.258 176.740 176.600 -0.196 0.000 0.916 45 E CA -0.446 55.936 56.400 -0.031 0.000 0.774 45 E CB 1.819 31.495 29.700 -0.039 0.000 1.128 45 E HN 0.690 nan 8.360 nan 0.000 0.403 46 A N 4.013 126.516 122.820 -0.529 0.000 2.009 46 A HA -0.300 4.020 4.320 -0.000 0.000 0.222 46 A C 1.891 179.237 177.584 -0.396 0.000 1.175 46 A CA 1.592 53.228 52.037 -0.668 0.000 0.651 46 A CB -0.455 18.003 19.000 -0.903 0.000 0.815 46 A HN 0.617 nan 8.150 nan 0.000 0.459 47 R N -0.230 120.109 120.500 -0.269 0.000 2.096 47 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 47 R C 1.045 177.254 176.300 -0.151 0.000 1.127 47 R CA 1.397 57.386 56.100 -0.185 0.000 0.968 47 R CB -0.605 29.619 30.300 -0.127 0.000 0.861 47 R HN 0.573 nan 8.270 nan 0.000 0.440 48 N N 0.894 119.519 118.700 -0.124 0.000 2.521 48 N HA 0.024 4.764 4.740 -0.000 0.000 0.188 48 N C 0.200 175.664 175.510 -0.077 0.000 1.146 48 N CA 0.543 53.548 53.050 -0.074 0.000 0.893 48 N CB 0.299 38.768 38.487 -0.031 0.000 0.975 48 N HN 0.195 nan 8.380 nan 0.000 0.451 49 L N 1.233 122.352 121.223 -0.173 0.000 2.276 49 L HA 0.234 4.574 4.340 -0.000 0.000 0.286 49 L C 1.287 177.951 176.870 -0.344 0.000 1.024 49 L CA -0.312 54.391 54.840 -0.228 0.000 0.826 49 L CB 1.511 43.337 42.059 -0.389 0.000 1.211 49 L HN -0.100 nan 8.230 nan 0.000 0.422 50 E N 3.570 123.703 120.200 -0.112 0.000 2.171 50 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 50 E C 1.471 178.053 176.600 -0.030 0.000 0.997 50 E CA 1.756 58.126 56.400 -0.049 0.000 0.810 50 E CB 0.069 29.802 29.700 0.055 0.000 0.738 50 E HN 0.783 nan 8.360 nan 0.000 0.467 51 W N 0.739 122.053 121.300 0.024 0.000 2.595 51 W HA 0.077 4.737 4.660 -0.000 0.000 0.257 51 W C 0.193 176.731 176.519 0.031 0.000 1.267 51 W CA 0.219 57.581 57.345 0.028 0.000 1.300 51 W CB -0.936 28.546 29.460 0.037 0.000 1.120 51 W HN -0.261 nan 8.180 nan 0.000 0.618 52 T N 3.134 117.337 114.554 -0.586 0.000 2.851 52 T HA -0.004 4.346 4.350 -0.000 0.000 0.298 52 T C 0.728 175.294 174.700 -0.223 0.000 0.977 52 T CA 0.034 61.822 62.100 -0.519 0.000 1.126 52 T CB 1.409 69.822 68.868 -0.758 0.000 0.916 52 T HN -0.121 nan 8.240 nan 0.000 0.529 53 D N 2.303 122.631 120.400 -0.120 0.000 2.123 53 D HA -0.092 4.548 4.640 -0.000 0.000 0.196 53 D C 2.181 178.417 176.300 -0.106 0.000 0.992 53 D CA 1.337 55.294 54.000 -0.071 0.000 0.833 53 D CB -0.337 40.446 40.800 -0.029 0.000 0.954 53 D HN 0.508 nan 8.370 nan 0.000 0.455 54 T N 0.622 115.086 114.554 -0.151 0.000 2.536 54 T HA -0.288 4.062 4.350 -0.000 0.000 0.263 54 T C 1.957 176.567 174.700 -0.149 0.000 1.115 54 T CA 2.436 64.440 62.100 -0.160 0.000 1.180 54 T CB -0.644 68.085 68.868 -0.232 0.000 0.864 54 T HN 0.253 nan 8.240 nan 0.000 0.419 55 A N 1.970 124.675 122.820 -0.191 0.000 1.917 55 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 55 A C 1.625 179.148 177.584 -0.102 0.000 1.182 55 A CA 1.344 53.289 52.037 -0.153 0.000 0.633 55 A CB -0.503 18.383 19.000 -0.189 0.000 0.819 55 A HN 0.486 nan 8.150 nan 0.000 0.448 56 R N 0.000 120.445 120.500 -0.092 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.068 56.100 -0.054 0.000 0.000 56 R CB 0.000 30.279 30.300 -0.035 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000