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 1vqn_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 -0.031 0.000 0.893 4 R CA 0.000 56.061 56.100 -0.064 0.000 0.921 4 R CB 0.000 30.235 30.300 -0.108 0.000 0.687 5 E N 0.590 120.767 120.200 -0.038 0.000 2.221 5 E HA 0.296 4.646 4.350 -0.000 0.000 0.268 5 E C -0.977 175.631 176.600 0.014 0.000 0.933 5 E CA -0.673 55.724 56.400 -0.005 0.000 0.809 5 E CB 2.126 31.817 29.700 -0.014 0.000 1.190 5 E HN 0.463 nan 8.360 nan 0.000 0.406 6 C N 3.738 123.068 119.300 0.050 0.000 2.555 6 C HA 0.097 4.557 4.460 -0.000 0.000 0.385 6 C C 1.062 176.079 174.990 0.044 0.000 1.296 6 C CA -0.468 58.600 59.018 0.083 0.000 1.757 6 C CB -0.823 27.009 27.740 0.153 0.000 2.445 6 C HN 0.720 nan 8.230 nan 0.000 0.571 7 D N 2.618 123.017 120.400 -0.002 0.000 2.411 7 D HA -0.102 4.538 4.640 -0.000 0.000 0.226 7 D C 0.893 177.190 176.300 -0.006 0.000 0.988 7 D CA 1.426 55.405 54.000 -0.036 0.000 0.938 7 D CB 0.108 40.860 40.800 -0.080 0.000 0.883 7 D HN 0.902 nan 8.370 nan 0.000 0.525 8 Y N -0.050 120.203 120.300 -0.078 0.000 2.439 8 Y HA -0.042 4.508 4.550 -0.000 0.000 0.281 8 Y C 2.470 178.364 175.900 -0.011 0.000 1.145 8 Y CA 0.861 58.961 58.100 0.000 0.000 1.252 8 Y CB -0.333 38.228 38.460 0.170 0.000 1.271 8 Y HN 0.117 nan 8.280 nan 0.000 0.516 9 C N -0.749 118.635 119.300 0.140 0.000 2.512 9 C HA 0.623 5.083 4.460 -0.000 0.000 0.276 9 C C 1.985 176.944 174.990 -0.051 0.000 1.368 9 C CA 0.692 59.690 59.018 -0.034 0.000 1.755 9 C CB 0.013 27.839 27.740 0.144 0.000 2.008 9 C HN 0.917 nan 8.230 nan 0.000 0.511 10 G N 0.772 109.578 108.800 0.010 0.000 2.307 10 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.210 10 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.210 10 G C 0.365 175.281 174.900 0.027 0.000 1.005 10 G CA 0.575 45.673 45.100 -0.004 0.000 0.634 10 G HN 1.105 nan 8.290 nan 0.000 0.496 11 T N 0.681 115.273 114.554 0.062 0.000 2.791 11 T HA 0.426 4.776 4.350 -0.000 0.000 0.323 11 T C -0.089 174.646 174.700 0.059 0.000 1.082 11 T CA 0.409 62.549 62.100 0.067 0.000 1.084 11 T CB 1.073 70.001 68.868 0.100 0.000 0.992 11 T HN 0.213 nan 8.240 nan 0.000 0.547 12 D N 0.627 121.055 120.400 0.048 0.000 2.345 12 D HA 0.277 4.917 4.640 -0.000 0.000 0.247 12 D C 0.212 176.543 176.300 0.052 0.000 1.108 12 D CA -0.179 53.844 54.000 0.037 0.000 0.894 12 D CB 0.877 41.692 40.800 0.026 0.000 1.203 12 D HN 0.501 nan 8.370 nan 0.000 0.430 13 I N 1.700 122.300 120.570 0.049 0.000 2.312 13 I HA -0.008 4.162 4.170 -0.000 0.000 0.291 13 I C 0.773 176.920 176.117 0.050 0.000 1.031 13 I CA -0.627 60.712 61.300 0.064 0.000 1.293 13 I CB 0.656 38.701 38.000 0.076 0.000 1.403 13 I HN 0.256 nan 8.210 nan 0.000 0.484 14 E N 10.779 131.010 120.200 0.051 0.000 2.585 14 E HA 0.018 4.368 4.350 -0.000 0.000 0.252 14 E C -2.145 174.479 176.600 0.040 0.000 0.981 14 E CA -0.970 55.454 56.400 0.040 0.000 0.943 14 E CB 0.361 30.084 29.700 0.040 0.000 0.923 14 E HN 0.230 nan 8.360 nan 0.000 0.486 15 P HA 0.061 nan 4.420 nan 0.000 0.267 15 P C 0.354 177.674 177.300 0.033 0.000 1.200 15 P CA 0.899 64.017 63.100 0.030 0.000 0.772 15 P CB 0.626 32.339 31.700 0.022 0.000 0.855 16 G N 0.678 109.500 108.800 0.036 0.000 2.225 16 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.264 16 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.264 16 G C -0.017 174.908 174.900 0.040 0.000 1.060 16 G CA 0.215 45.336 45.100 0.035 0.000 0.833 16 G HN 0.779 nan 8.290 nan 0.000 0.498 17 T N -1.481 113.105 114.554 0.052 0.000 2.762 17 T HA 0.889 5.239 4.350 -0.000 0.000 0.301 17 T C 0.584 175.332 174.700 0.080 0.000 1.299 17 T CA 0.926 63.061 62.100 0.058 0.000 1.005 17 T CB 1.637 70.539 68.868 0.055 0.000 1.377 17 T HN 2.181 nan 8.240 nan 0.000 0.504 18 G N 0.934 109.785 108.800 0.086 0.000 2.829 18 G HA2 0.047 4.007 3.960 -0.000 0.000 0.628 18 G HA3 0.047 4.007 3.960 -0.000 0.000 0.628 18 G C -0.611 174.360 174.900 0.119 0.000 1.412 18 G CA -0.282 44.889 45.100 0.118 0.000 0.864 18 G HN 0.924 nan 8.290 nan 0.000 0.544 19 T N 0.572 115.219 114.554 0.155 0.000 2.906 19 T HA 0.694 5.044 4.350 -0.000 0.000 0.295 19 T C 0.073 174.867 174.700 0.158 0.000 1.061 19 T CA -0.427 61.756 62.100 0.139 0.000 1.000 19 T CB 1.894 70.838 68.868 0.126 0.000 1.103 19 T HN 0.810 nan 8.240 nan 0.000 0.486 20 M N 3.089 122.728 119.600 0.065 0.000 2.181 20 M HA 0.575 5.055 4.480 -0.000 0.000 0.323 20 M C -1.822 174.513 176.300 0.058 0.000 1.004 20 M CA -0.921 54.325 55.300 -0.090 0.000 0.941 20 M CB 0.944 33.358 32.600 -0.311 0.000 1.579 20 M HN 0.669 nan 8.290 nan 0.000 0.427 21 F N 5.871 125.805 119.950 -0.028 0.000 2.404 21 F HA 0.495 5.022 4.527 -0.000 0.000 0.354 21 F C -1.086 174.650 175.800 -0.106 0.000 1.122 21 F CA -0.575 57.404 58.000 -0.034 0.000 1.080 21 F CB 0.986 40.021 39.000 0.058 0.000 1.131 21 F HN 0.247 nan 8.300 nan 0.000 0.471 22 V N 7.175 126.662 119.914 -0.711 0.000 2.304 22 V HA 0.146 4.266 4.120 -0.000 0.000 0.262 22 V C 0.573 176.201 176.094 -0.777 0.000 1.061 22 V CA -0.671 61.312 62.300 -0.528 0.000 0.872 22 V CB -0.438 31.203 31.823 -0.304 0.000 1.077 22 V HN 0.673 nan 8.190 nan 0.000 0.480 23 H N 2.999 121.774 119.070 -0.491 0.000 2.964 23 H HA -0.028 4.528 4.556 -0.000 0.000 0.368 23 H C 1.300 176.524 175.328 -0.174 0.000 1.212 23 H CA 0.690 56.582 56.048 -0.259 0.000 1.421 23 H CB 1.285 31.053 29.762 0.010 0.000 1.385 23 H HN 0.537 nan 8.280 nan 0.000 0.614 24 K N 0.797 121.235 120.400 0.063 0.000 2.063 24 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 24 K C 1.130 177.747 176.600 0.027 0.000 1.048 24 K CA 2.073 58.377 56.287 0.028 0.000 0.928 24 K CB -0.066 32.471 32.500 0.063 0.000 0.713 24 K HN 0.640 nan 8.250 nan 0.000 0.442 25 D N -1.573 118.859 120.400 0.053 0.000 2.363 25 D HA -0.002 4.638 4.640 -0.000 0.000 0.226 25 D C 1.101 177.410 176.300 0.015 0.000 1.020 25 D CA 0.984 55.000 54.000 0.027 0.000 0.892 25 D CB 0.225 41.036 40.800 0.020 0.000 0.900 25 D HN 0.490 nan 8.370 nan 0.000 0.531 26 G N -0.584 108.227 108.800 0.018 0.000 2.195 26 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.224 26 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.224 26 G C 0.600 175.512 174.900 0.020 0.000 0.990 26 G CA 0.219 45.320 45.100 0.002 0.000 0.639 26 G HN 0.794 nan 8.290 nan 0.000 0.514 27 A N -0.355 122.491 122.820 0.044 0.000 2.455 27 A HA 0.639 4.959 4.320 -0.000 0.000 0.244 27 A C 0.576 178.243 177.584 0.138 0.000 1.099 27 A CA 1.596 53.658 52.037 0.041 0.000 0.786 27 A CB 0.353 19.300 19.000 -0.088 0.000 1.051 27 A HN 0.935 nan 8.150 nan 0.000 0.508 28 T N 0.708 115.344 114.554 0.137 0.000 2.921 28 T HA 0.564 4.914 4.350 -0.000 0.000 0.297 28 T C -0.872 173.916 174.700 0.146 0.000 1.013 28 T CA -0.212 61.964 62.100 0.126 0.000 0.990 28 T CB 1.448 70.344 68.868 0.045 0.000 1.023 28 T HN 0.626 nan 8.240 nan 0.000 0.447 29 T N 3.235 117.861 114.554 0.119 0.000 2.833 29 T HA 0.342 4.692 4.350 -0.000 0.000 0.297 29 T C -0.725 173.842 174.700 -0.222 0.000 1.015 29 T CA -0.632 61.455 62.100 -0.022 0.000 0.963 29 T CB 0.258 69.144 68.868 0.031 0.000 0.955 29 T HN 0.483 nan 8.240 nan 0.000 0.449 30 H N 2.149 121.124 119.070 -0.159 0.000 2.782 30 H HA 0.424 4.980 4.556 -0.000 0.000 0.285 30 H C -0.573 174.661 175.328 -0.156 0.000 1.093 30 H CA -0.187 55.819 56.048 -0.071 0.000 1.410 30 H CB 0.084 29.838 29.762 -0.014 0.000 1.439 30 H HN 0.480 nan 8.280 nan 0.000 0.469 31 F N 1.260 121.303 119.950 0.155 0.000 2.422 31 F HA 0.154 4.681 4.527 -0.000 0.000 0.333 31 F C 1.262 177.128 175.800 0.111 0.000 1.095 31 F CA -0.799 57.271 58.000 0.118 0.000 1.038 31 F CB 1.120 40.145 39.000 0.041 0.000 1.156 31 F HN 0.687 nan 8.300 nan 0.000 0.483 32 C N -0.867 118.622 119.300 0.315 0.000 2.563 32 C HA 0.460 4.920 4.460 -0.000 0.000 0.268 32 C C 0.572 175.661 174.990 0.165 0.000 1.365 32 C CA 0.265 59.408 59.018 0.207 0.000 1.754 32 C CB -1.667 26.182 27.740 0.182 0.000 1.932 32 C HN 0.742 nan 8.230 nan 0.000 0.536 33 S N -0.408 115.392 115.700 0.167 0.000 2.636 33 S HA 0.429 4.899 4.470 -0.000 0.000 0.266 33 S C 0.400 174.990 174.600 -0.016 0.000 1.147 33 S CA 0.344 58.587 58.200 0.071 0.000 0.815 33 S CB 0.667 63.906 63.200 0.066 0.000 1.119 33 S HN 0.728 nan 8.310 nan 0.000 0.470 34 S N 1.021 116.685 115.700 -0.061 0.000 2.368 34 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 34 S C 1.730 176.240 174.600 -0.151 0.000 1.029 34 S CA 1.179 59.299 58.200 -0.133 0.000 0.988 34 S CB -0.812 62.326 63.200 -0.103 0.000 0.838 34 S HN 0.821 nan 8.310 nan 0.000 0.462 35 K N 0.687 121.032 120.400 -0.092 0.000 2.059 35 K HA -0.184 4.136 4.320 -0.000 0.000 0.212 35 K C 2.175 178.742 176.600 -0.055 0.000 1.050 35 K CA 1.991 58.227 56.287 -0.085 0.000 0.927 35 K CB -0.692 31.747 32.500 -0.101 0.000 0.714 35 K HN 0.515 nan 8.250 nan 0.000 0.447 36 C N 1.016 120.316 119.300 -0.001 0.000 2.453 36 C HA -0.047 4.413 4.460 -0.000 0.000 0.277 36 C C 2.380 177.049 174.990 -0.535 0.000 1.262 36 C CA 0.898 59.863 59.018 -0.088 0.000 1.718 36 C CB -0.818 27.060 27.740 0.231 0.000 2.031 36 C HN 0.597 nan 8.230 nan 0.000 0.480 37 E N 1.025 120.827 120.200 -0.664 0.000 2.049 37 E HA -0.217 4.133 4.350 -0.000 0.000 0.198 37 E C 1.899 178.113 176.600 -0.643 0.000 1.007 37 E CA 1.377 57.084 56.400 -1.153 0.000 0.809 37 E CB -0.288 28.802 29.700 -1.017 0.000 0.749 37 E HN 0.584 nan 8.360 nan 0.000 0.450 38 N N 0.883 119.342 118.700 -0.401 0.000 2.094 38 N HA -0.160 4.580 4.740 -0.000 0.000 0.191 38 N C 1.501 176.901 175.510 -0.183 0.000 1.023 38 N CA 1.293 54.193 53.050 -0.250 0.000 0.857 38 N CB -0.461 37.925 38.487 -0.168 0.000 1.013 38 N HN 0.168 nan 8.380 nan 0.000 0.426 39 N N 0.766 119.367 118.700 -0.165 0.000 2.244 39 N HA -0.012 4.728 4.740 -0.000 0.000 0.183 39 N C 1.703 177.185 175.510 -0.046 0.000 1.016 39 N CA 1.121 54.157 53.050 -0.024 0.000 0.866 39 N CB -0.213 38.377 38.487 0.173 0.000 0.980 39 N HN 0.246 nan 8.380 nan 0.000 0.430 40 A N 0.800 123.459 122.820 -0.267 0.000 1.873 40 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 40 A C 1.598 179.152 177.584 -0.050 0.000 1.186 40 A CA 1.577 53.566 52.037 -0.080 0.000 0.616 40 A CB -0.509 18.421 19.000 -0.116 0.000 0.823 40 A HN 0.104 nan 8.150 nan 0.000 0.442 41 D N 0.034 120.336 120.400 -0.163 0.000 2.221 41 D HA -0.104 4.536 4.640 -0.000 0.000 0.204 41 D C 1.685 177.949 176.300 -0.060 0.000 0.982 41 D CA 0.800 54.718 54.000 -0.136 0.000 0.857 41 D CB -0.260 40.424 40.800 -0.192 0.000 0.934 41 D HN 0.453 nan 8.370 nan 0.000 0.475 42 L N -0.960 120.240 121.223 -0.038 0.000 2.376 42 L HA 0.078 4.418 4.340 -0.000 0.000 0.219 42 L C 1.554 178.441 176.870 0.030 0.000 1.133 42 L CA 0.718 55.558 54.840 -0.000 0.000 0.816 42 L CB -0.192 41.876 42.059 0.015 0.000 0.933 42 L HN 0.207 nan 8.230 nan 0.000 0.449 43 G N 0.419 109.249 108.800 0.050 0.000 2.131 43 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.223 43 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.223 43 G C 0.151 175.108 174.900 0.095 0.000 0.990 43 G CA -0.401 44.742 45.100 0.071 0.000 0.671 43 G HN 0.313 nan 8.290 nan 0.000 0.521 44 R N 0.693 121.273 120.500 0.133 0.000 2.357 44 R HA 0.480 4.820 4.340 -0.000 0.000 0.296 44 R C 0.030 176.436 176.300 0.177 0.000 1.052 44 R CA -0.309 55.879 56.100 0.147 0.000 0.988 44 R CB 0.859 31.269 30.300 0.183 0.000 1.025 44 R HN 0.418 nan 8.270 nan 0.000 0.469 45 E N 1.836 122.075 120.200 0.066 0.000 2.167 45 E HA 0.119 4.469 4.350 -0.000 0.000 0.284 45 E C 0.542 177.037 176.600 -0.175 0.000 1.016 45 E CA -0.277 56.108 56.400 -0.025 0.000 0.817 45 E CB 1.567 31.245 29.700 -0.037 0.000 1.080 45 E HN 0.725 nan 8.360 nan 0.000 0.397 46 A N 4.694 127.235 122.820 -0.464 0.000 2.009 46 A HA -0.304 4.016 4.320 -0.000 0.000 0.222 46 A C 1.859 179.184 177.584 -0.431 0.000 1.175 46 A CA 1.611 53.217 52.037 -0.718 0.000 0.651 46 A CB -0.382 17.980 19.000 -1.063 0.000 0.815 46 A HN 0.611 nan 8.150 nan 0.000 0.459 47 R N -0.442 119.886 120.500 -0.286 0.000 2.237 47 R HA -0.021 4.319 4.340 -0.000 0.000 0.219 47 R C 0.640 176.841 176.300 -0.164 0.000 1.080 47 R CA 1.076 57.054 56.100 -0.204 0.000 0.995 47 R CB -0.315 29.899 30.300 -0.143 0.000 0.875 47 R HN 0.537 nan 8.270 nan 0.000 0.462 48 N N 0.635 119.247 118.700 -0.147 0.000 2.336 48 N HA 0.075 4.815 4.740 -0.000 0.000 0.189 48 N C -0.077 175.375 175.510 -0.097 0.000 1.113 48 N CA 0.379 53.374 53.050 -0.092 0.000 0.858 48 N CB 0.634 39.092 38.487 -0.047 0.000 0.970 48 N HN 0.154 nan 8.380 nan 0.000 0.471 49 L N 1.281 122.386 121.223 -0.197 0.000 2.277 49 L HA 0.248 4.588 4.340 -0.000 0.000 0.284 49 L C 1.338 177.990 176.870 -0.364 0.000 1.028 49 L CA -0.303 54.383 54.840 -0.256 0.000 0.835 49 L CB 1.556 43.360 42.059 -0.426 0.000 1.215 49 L HN -0.094 nan 8.230 nan 0.000 0.425 50 E N 3.630 123.749 120.200 -0.135 0.000 2.147 50 E HA -0.233 4.117 4.350 -0.000 0.000 0.199 50 E C 1.505 178.075 176.600 -0.050 0.000 1.005 50 E CA 2.047 58.408 56.400 -0.064 0.000 0.810 50 E CB 0.027 29.753 29.700 0.044 0.000 0.736 50 E HN 0.798 nan 8.360 nan 0.000 0.460 51 W N 0.978 122.291 121.300 0.022 0.000 2.699 51 W HA 0.067 4.727 4.660 -0.000 0.000 0.249 51 W C 0.162 176.698 176.519 0.030 0.000 1.280 51 W CA 0.244 57.605 57.345 0.027 0.000 1.345 51 W CB -0.888 28.594 29.460 0.035 0.000 1.128 51 W HN -0.248 nan 8.180 nan 0.000 0.642 52 T N 2.788 116.992 114.554 -0.583 0.000 2.913 52 T HA -0.022 4.328 4.350 -0.000 0.000 0.297 52 T C 0.935 175.513 174.700 -0.203 0.000 1.029 52 T CA -0.085 61.707 62.100 -0.514 0.000 1.104 52 T CB 1.542 69.969 68.868 -0.736 0.000 0.964 52 T HN -0.104 nan 8.240 nan 0.000 0.532 53 D N 1.986 122.320 120.400 -0.110 0.000 2.117 53 D HA -0.086 4.554 4.640 -0.000 0.000 0.197 53 D C 2.181 178.423 176.300 -0.097 0.000 0.987 53 D CA 1.391 55.355 54.000 -0.059 0.000 0.829 53 D CB -0.257 40.530 40.800 -0.022 0.000 0.961 53 D HN 0.525 nan 8.370 nan 0.000 0.460 54 T N 0.990 115.458 114.554 -0.144 0.000 2.597 54 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 54 T C 1.967 176.581 174.700 -0.144 0.000 1.053 54 T CA 2.136 64.145 62.100 -0.151 0.000 1.165 54 T CB -0.499 68.241 68.868 -0.213 0.000 0.863 54 T HN 0.226 nan 8.240 nan 0.000 0.427 55 A N 2.115 124.823 122.820 -0.186 0.000 1.859 55 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 55 A C 1.622 179.147 177.584 -0.098 0.000 1.198 55 A CA 1.241 53.187 52.037 -0.152 0.000 0.629 55 A CB -0.567 18.317 19.000 -0.193 0.000 0.830 55 A HN 0.471 nan 8.150 nan 0.000 0.446 56 R N 0.000 120.449 120.500 -0.085 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 -0.046 0.000 0.000 56 R CB 0.000 30.285 30.300 -0.024 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000