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 1vq9_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 0.000 176.278 176.300 -0.037 0.000 0.893 4 R CA 0.000 56.059 56.100 -0.069 0.000 0.921 4 R CB 0.000 30.232 30.300 -0.114 0.000 0.687 5 E N 0.686 120.860 120.200 -0.043 0.000 2.207 5 E HA 0.290 4.640 4.350 -0.000 0.000 0.270 5 E C -0.983 175.622 176.600 0.008 0.000 0.927 5 E CA -0.671 55.723 56.400 -0.010 0.000 0.799 5 E CB 2.079 31.770 29.700 -0.016 0.000 1.172 5 E HN 0.479 nan 8.360 nan 0.000 0.404 6 C N 3.995 123.323 119.300 0.047 0.000 2.627 6 C HA 0.089 4.549 4.460 -0.000 0.000 0.404 6 C C 0.944 175.960 174.990 0.043 0.000 1.340 6 C CA -0.453 58.613 59.018 0.080 0.000 1.758 6 C CB -0.743 27.089 27.740 0.153 0.000 2.501 6 C HN 0.718 nan 8.230 nan 0.000 0.588 7 D N 2.851 123.252 120.400 0.001 0.000 2.403 7 D HA -0.069 4.571 4.640 -0.000 0.000 0.227 7 D C 0.789 177.091 176.300 0.003 0.000 0.995 7 D CA 1.224 55.208 54.000 -0.028 0.000 0.928 7 D CB 0.080 40.844 40.800 -0.059 0.000 0.887 7 D HN 0.891 nan 8.370 nan 0.000 0.529 8 Y N 0.125 120.377 120.300 -0.079 0.000 2.687 8 Y HA -0.034 4.516 4.550 -0.000 0.000 0.246 8 Y C 2.416 178.315 175.900 -0.002 0.000 1.061 8 Y CA 0.743 58.844 58.100 0.002 0.000 1.400 8 Y CB -0.462 38.099 38.460 0.169 0.000 1.325 8 Y HN 0.113 nan 8.280 nan 0.000 0.498 9 C N -0.319 119.020 119.300 0.065 0.000 2.485 9 C HA 0.548 5.008 4.460 -0.000 0.000 0.277 9 C C 2.013 176.961 174.990 -0.070 0.000 1.376 9 C CA 0.662 59.623 59.018 -0.094 0.000 1.759 9 C CB -0.233 27.583 27.740 0.126 0.000 1.970 9 C HN 0.981 nan 8.230 nan 0.000 0.509 10 G N 0.734 109.534 108.800 0.000 0.000 2.213 10 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.226 10 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.226 10 G C 0.322 175.236 174.900 0.023 0.000 0.992 10 G CA 0.737 45.832 45.100 -0.009 0.000 0.632 10 G HN 1.112 nan 8.290 nan 0.000 0.511 11 T N -0.210 114.379 114.554 0.060 0.000 2.680 11 T HA 0.444 4.794 4.350 -0.000 0.000 0.314 11 T C -0.054 174.680 174.700 0.055 0.000 1.045 11 T CA 0.262 62.401 62.100 0.065 0.000 1.025 11 T CB 1.147 70.074 68.868 0.098 0.000 1.000 11 T HN 0.132 nan 8.240 nan 0.000 0.535 12 D N 0.525 120.953 120.400 0.046 0.000 2.350 12 D HA 0.261 4.901 4.640 -0.000 0.000 0.249 12 D C 0.060 176.389 176.300 0.048 0.000 1.119 12 D CA -0.097 53.924 54.000 0.035 0.000 0.886 12 D CB 0.869 41.685 40.800 0.026 0.000 1.195 12 D HN 0.479 nan 8.370 nan 0.000 0.437 13 I N 2.160 122.755 120.570 0.042 0.000 2.291 13 I HA -0.019 4.151 4.170 -0.000 0.000 0.292 13 I C 0.706 176.848 176.117 0.042 0.000 1.064 13 I CA -0.605 60.728 61.300 0.054 0.000 1.269 13 I CB 0.573 38.609 38.000 0.060 0.000 1.418 13 I HN 0.267 nan 8.210 nan 0.000 0.485 14 E N 10.883 131.110 120.200 0.045 0.000 2.729 14 E HA -0.019 4.331 4.350 -0.000 0.000 0.246 14 E C -2.097 174.524 176.600 0.034 0.000 0.984 14 E CA -0.890 55.532 56.400 0.036 0.000 0.951 14 E CB 0.318 30.041 29.700 0.037 0.000 0.914 14 E HN 0.237 nan 8.360 nan 0.000 0.509 15 P HA 0.032 nan 4.420 nan 0.000 0.265 15 P C 0.442 177.759 177.300 0.028 0.000 1.187 15 P CA 1.008 64.123 63.100 0.025 0.000 0.766 15 P CB 0.605 32.315 31.700 0.017 0.000 0.820 16 G N 0.772 109.591 108.800 0.032 0.000 2.225 16 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.264 16 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.264 16 G C -0.054 174.869 174.900 0.038 0.000 1.060 16 G CA 0.190 45.310 45.100 0.032 0.000 0.833 16 G HN 0.780 nan 8.290 nan 0.000 0.498 17 T N -1.398 113.185 114.554 0.049 0.000 2.821 17 T HA 0.888 5.238 4.350 -0.000 0.000 0.306 17 T C 0.524 175.271 174.700 0.080 0.000 1.313 17 T CA 0.863 62.997 62.100 0.057 0.000 1.012 17 T CB 1.790 70.691 68.868 0.054 0.000 1.298 17 T HN 2.190 nan 8.240 nan 0.000 0.502 18 G N 1.010 109.862 108.800 0.087 0.000 2.795 18 G HA2 0.091 4.051 3.960 -0.000 0.000 0.664 18 G HA3 0.091 4.051 3.960 -0.000 0.000 0.664 18 G C -0.635 174.341 174.900 0.127 0.000 1.381 18 G CA -0.343 44.830 45.100 0.122 0.000 0.853 18 G HN 0.927 nan 8.290 nan 0.000 0.545 19 T N 0.478 115.133 114.554 0.169 0.000 2.916 19 T HA 0.723 5.073 4.350 -0.000 0.000 0.292 19 T C 0.030 174.844 174.700 0.190 0.000 1.055 19 T CA -0.469 61.726 62.100 0.158 0.000 1.009 19 T CB 1.883 70.833 68.868 0.137 0.000 1.118 19 T HN 0.818 nan 8.240 nan 0.000 0.497 20 M N 3.058 122.722 119.600 0.108 0.000 2.093 20 M HA 0.489 4.969 4.480 -0.000 0.000 0.297 20 M C -1.788 174.543 176.300 0.052 0.000 0.938 20 M CA -0.852 54.427 55.300 -0.036 0.000 0.920 20 M CB 0.742 33.208 32.600 -0.224 0.000 1.517 20 M HN 0.661 nan 8.290 nan 0.000 0.427 21 F N 5.940 125.877 119.950 -0.022 0.000 2.424 21 F HA 0.433 4.960 4.527 -0.000 0.000 0.356 21 F C -0.947 174.745 175.800 -0.182 0.000 1.110 21 F CA -0.393 57.566 58.000 -0.068 0.000 1.161 21 F CB 0.798 39.810 39.000 0.020 0.000 1.115 21 F HN 0.252 nan 8.300 nan 0.000 0.507 22 V N 7.394 126.833 119.914 -0.792 0.000 2.339 22 V HA 0.136 4.256 4.120 -0.000 0.000 0.261 22 V C 0.539 176.068 176.094 -0.941 0.000 1.058 22 V CA -0.679 61.248 62.300 -0.623 0.000 0.897 22 V CB -0.287 31.333 31.823 -0.339 0.000 1.052 22 V HN 0.660 nan 8.190 nan 0.000 0.480 23 H N 3.262 121.975 119.070 -0.595 0.000 2.822 23 H HA 0.023 4.579 4.556 -0.000 0.000 0.373 23 H C 1.257 176.458 175.328 -0.211 0.000 1.223 23 H CA 0.352 56.186 56.048 -0.356 0.000 1.436 23 H CB 1.281 31.013 29.762 -0.051 0.000 1.439 23 H HN 0.536 nan 8.280 nan 0.000 0.618 24 K N 0.774 121.196 120.400 0.037 0.000 2.074 24 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 24 K C 1.086 177.695 176.600 0.015 0.000 1.048 24 K CA 2.130 58.428 56.287 0.017 0.000 0.926 24 K CB -0.070 32.465 32.500 0.058 0.000 0.713 24 K HN 0.641 nan 8.250 nan 0.000 0.444 25 D N -1.737 118.686 120.400 0.038 0.000 2.363 25 D HA -0.001 4.639 4.640 -0.000 0.000 0.226 25 D C 1.109 177.413 176.300 0.006 0.000 1.020 25 D CA 1.010 55.020 54.000 0.017 0.000 0.892 25 D CB 0.297 41.105 40.800 0.014 0.000 0.900 25 D HN 0.472 nan 8.370 nan 0.000 0.531 26 G N -0.608 108.194 108.800 0.003 0.000 2.201 26 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.212 26 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.212 26 G C 0.636 175.538 174.900 0.005 0.000 0.994 26 G CA 0.233 45.326 45.100 -0.013 0.000 0.644 26 G HN 0.768 nan 8.290 nan 0.000 0.508 27 A N -0.454 122.388 122.820 0.038 0.000 2.407 27 A HA 0.628 4.948 4.320 -0.000 0.000 0.257 27 A C 0.596 178.258 177.584 0.130 0.000 1.131 27 A CA 1.641 53.709 52.037 0.052 0.000 0.803 27 A CB 0.293 19.262 19.000 -0.051 0.000 1.083 27 A HN 1.037 nan 8.150 nan 0.000 0.512 28 T N 0.421 115.061 114.554 0.144 0.000 3.109 28 T HA 0.513 4.863 4.350 -0.000 0.000 0.311 28 T C -1.027 173.719 174.700 0.076 0.000 1.011 28 T CA -0.236 61.905 62.100 0.070 0.000 1.026 28 T CB 1.315 70.165 68.868 -0.030 0.000 1.047 28 T HN 0.650 nan 8.240 nan 0.000 0.448 29 T N 3.467 118.053 114.554 0.053 0.000 2.791 29 T HA 0.364 4.714 4.350 -0.000 0.000 0.288 29 T C -0.641 173.901 174.700 -0.263 0.000 0.999 29 T CA -0.635 61.434 62.100 -0.051 0.000 0.952 29 T CB 0.300 69.197 68.868 0.047 0.000 0.938 29 T HN 0.481 nan 8.240 nan 0.000 0.444 30 H N 2.197 121.170 119.070 -0.162 0.000 2.705 30 H HA 0.414 4.970 4.556 -0.000 0.000 0.291 30 H C -0.594 174.635 175.328 -0.165 0.000 1.085 30 H CA -0.279 55.724 56.048 -0.075 0.000 1.357 30 H CB 0.058 29.811 29.762 -0.016 0.000 1.419 30 H HN 0.481 nan 8.280 nan 0.000 0.462 31 F N 1.246 121.297 119.950 0.168 0.000 2.421 31 F HA 0.151 4.678 4.527 -0.000 0.000 0.337 31 F C 1.269 177.141 175.800 0.119 0.000 1.105 31 F CA -0.821 57.257 58.000 0.129 0.000 1.049 31 F CB 1.096 40.126 39.000 0.051 0.000 1.139 31 F HN 0.699 nan 8.300 nan 0.000 0.479 32 C N -0.596 118.893 119.300 0.315 0.000 2.594 32 C HA 0.444 4.904 4.460 -0.000 0.000 0.265 32 C C 0.578 175.671 174.990 0.172 0.000 1.351 32 C CA 0.285 59.429 59.018 0.210 0.000 1.744 32 C CB -1.694 26.155 27.740 0.183 0.000 1.890 32 C HN 0.741 nan 8.230 nan 0.000 0.551 33 S N -0.462 115.347 115.700 0.182 0.000 2.615 33 S HA 0.433 4.903 4.470 -0.000 0.000 0.268 33 S C 0.412 175.021 174.600 0.015 0.000 1.146 33 S CA 0.352 58.606 58.200 0.090 0.000 0.818 33 S CB 0.712 63.961 63.200 0.082 0.000 1.111 33 S HN 0.771 nan 8.310 nan 0.000 0.465 34 S N 1.167 116.845 115.700 -0.037 0.000 2.368 34 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 34 S C 1.730 176.256 174.600 -0.124 0.000 1.030 34 S CA 1.282 59.417 58.200 -0.107 0.000 0.999 34 S CB -0.828 62.321 63.200 -0.086 0.000 0.844 34 S HN 0.835 nan 8.310 nan 0.000 0.459 35 K N 0.680 121.039 120.400 -0.068 0.000 2.034 35 K HA -0.184 4.136 4.320 -0.000 0.000 0.214 35 K C 2.218 178.811 176.600 -0.010 0.000 1.051 35 K CA 1.984 58.237 56.287 -0.057 0.000 0.931 35 K CB -0.729 31.724 32.500 -0.080 0.000 0.715 35 K HN 0.518 nan 8.250 nan 0.000 0.446 36 C N 1.096 120.433 119.300 0.062 0.000 2.436 36 C HA -0.066 4.394 4.460 -0.000 0.000 0.277 36 C C 2.413 177.124 174.990 -0.466 0.000 1.241 36 C CA 0.988 60.016 59.018 0.016 0.000 1.721 36 C CB -0.851 27.086 27.740 0.329 0.000 2.043 36 C HN 0.605 nan 8.230 nan 0.000 0.472 37 E N 0.852 120.702 120.200 -0.584 0.000 2.070 37 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 37 E C 1.858 178.092 176.600 -0.609 0.000 1.004 37 E CA 1.350 57.119 56.400 -1.052 0.000 0.805 37 E CB -0.259 28.883 29.700 -0.929 0.000 0.744 37 E HN 0.609 nan 8.360 nan 0.000 0.451 38 N N 0.761 119.241 118.700 -0.366 0.000 2.223 38 N HA -0.128 4.612 4.740 -0.000 0.000 0.185 38 N C 1.411 176.825 175.510 -0.159 0.000 1.016 38 N CA 1.082 53.995 53.050 -0.229 0.000 0.863 38 N CB -0.344 38.053 38.487 -0.149 0.000 0.983 38 N HN 0.172 nan 8.380 nan 0.000 0.429 39 N N 0.956 119.577 118.700 -0.132 0.000 2.216 39 N HA 0.021 4.761 4.740 -0.000 0.000 0.183 39 N C 1.732 177.219 175.510 -0.039 0.000 1.017 39 N CA 1.055 54.111 53.050 0.010 0.000 0.861 39 N CB -0.278 38.353 38.487 0.240 0.000 0.986 39 N HN 0.198 nan 8.380 nan 0.000 0.428 40 A N 0.828 123.482 122.820 -0.276 0.000 1.933 40 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 40 A C 1.551 179.091 177.584 -0.072 0.000 1.175 40 A CA 1.618 53.575 52.037 -0.132 0.000 0.628 40 A CB -0.399 18.477 19.000 -0.207 0.000 0.814 40 A HN 0.132 nan 8.150 nan 0.000 0.444 41 D N 0.002 120.304 120.400 -0.164 0.000 2.144 41 D HA -0.058 4.582 4.640 -0.000 0.000 0.200 41 D C 1.714 177.980 176.300 -0.058 0.000 0.978 41 D CA 0.792 54.712 54.000 -0.132 0.000 0.833 41 D CB -0.286 40.404 40.800 -0.183 0.000 0.961 41 D HN 0.460 nan 8.370 nan 0.000 0.470 42 L N -0.214 120.987 121.223 -0.036 0.000 2.549 42 L HA 0.043 4.383 4.340 -0.000 0.000 0.229 42 L C 1.387 178.272 176.870 0.026 0.000 1.158 42 L CA 0.579 55.419 54.840 0.000 0.000 0.842 42 L CB -0.401 41.669 42.059 0.019 0.000 0.952 42 L HN 0.118 nan 8.230 nan 0.000 0.452 43 G N 0.648 109.471 108.800 0.038 0.000 2.160 43 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 43 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 43 G C 0.173 175.124 174.900 0.086 0.000 1.022 43 G CA -0.202 44.934 45.100 0.061 0.000 0.741 43 G HN 0.379 nan 8.290 nan 0.000 0.508 44 R N -0.044 120.530 120.500 0.123 0.000 2.500 44 R HA 0.569 4.909 4.340 -0.000 0.000 0.277 44 R C -0.097 176.312 176.300 0.182 0.000 1.026 44 R CA -0.498 55.686 56.100 0.140 0.000 1.058 44 R CB 1.084 31.487 30.300 0.171 0.000 1.078 44 R HN 0.396 nan 8.270 nan 0.000 0.509 45 E N 0.971 121.220 120.200 0.081 0.000 2.133 45 E HA 0.186 4.536 4.350 -0.000 0.000 0.274 45 E C 0.352 176.860 176.600 -0.154 0.000 0.930 45 E CA -0.359 56.045 56.400 0.006 0.000 0.770 45 E CB 1.761 31.453 29.700 -0.014 0.000 1.104 45 E HN 0.730 nan 8.360 nan 0.000 0.403 46 A N 4.365 126.936 122.820 -0.415 0.000 1.985 46 A HA -0.322 3.998 4.320 -0.000 0.000 0.223 46 A C 1.826 179.151 177.584 -0.432 0.000 1.189 46 A CA 1.723 53.345 52.037 -0.691 0.000 0.658 46 A CB -0.397 18.010 19.000 -0.988 0.000 0.820 46 A HN 0.636 nan 8.150 nan 0.000 0.464 47 R N -0.475 119.856 120.500 -0.282 0.000 2.189 47 R HA -0.045 4.295 4.340 -0.000 0.000 0.223 47 R C 0.675 176.874 176.300 -0.169 0.000 1.092 47 R CA 1.134 57.113 56.100 -0.203 0.000 0.989 47 R CB -0.331 29.886 30.300 -0.138 0.000 0.876 47 R HN 0.563 nan 8.270 nan 0.000 0.457 48 N N 0.536 119.144 118.700 -0.154 0.000 2.336 48 N HA 0.071 4.811 4.740 -0.000 0.000 0.189 48 N C -0.098 175.339 175.510 -0.120 0.000 1.113 48 N CA 0.403 53.391 53.050 -0.104 0.000 0.858 48 N CB 0.638 39.091 38.487 -0.056 0.000 0.970 48 N HN 0.153 nan 8.380 nan 0.000 0.471 49 L N 1.177 122.261 121.223 -0.232 0.000 2.295 49 L HA 0.253 4.592 4.340 -0.000 0.000 0.281 49 L C 1.289 177.907 176.870 -0.419 0.000 1.018 49 L CA -0.327 54.319 54.840 -0.323 0.000 0.841 49 L CB 1.735 43.470 42.059 -0.539 0.000 1.218 49 L HN -0.099 nan 8.230 nan 0.000 0.424 50 E N 3.743 123.828 120.200 -0.191 0.000 2.114 50 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 50 E C 1.330 177.879 176.600 -0.086 0.000 1.008 50 E CA 1.951 58.291 56.400 -0.099 0.000 0.810 50 E CB 0.022 29.737 29.700 0.026 0.000 0.739 50 E HN 0.769 nan 8.360 nan 0.000 0.456 51 W N 1.147 122.455 121.300 0.013 0.000 3.096 51 W HA 0.099 4.759 4.660 -0.000 0.000 0.241 51 W C -0.326 176.203 176.519 0.018 0.000 1.316 51 W CA 0.172 57.528 57.345 0.018 0.000 1.520 51 W CB -0.778 28.699 29.460 0.029 0.000 1.128 51 W HN -0.251 nan 8.180 nan 0.000 0.707 52 T N 2.525 116.803 114.554 -0.459 0.000 2.799 52 T HA 0.038 4.388 4.350 -0.000 0.000 0.286 52 T C 0.787 175.374 174.700 -0.187 0.000 0.973 52 T CA -0.337 61.501 62.100 -0.438 0.000 1.035 52 T CB 1.858 70.308 68.868 -0.695 0.000 0.932 52 T HN -0.159 nan 8.240 nan 0.000 0.469 53 D N 2.287 122.632 120.400 -0.090 0.000 2.116 53 D HA -0.109 4.531 4.640 -0.000 0.000 0.193 53 D C 2.132 178.376 176.300 -0.093 0.000 0.998 53 D CA 1.539 55.507 54.000 -0.052 0.000 0.836 53 D CB -0.155 40.635 40.800 -0.016 0.000 0.951 53 D HN 0.513 nan 8.370 nan 0.000 0.449 54 T N 0.497 114.966 114.554 -0.141 0.000 2.607 54 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 54 T C 1.941 176.553 174.700 -0.147 0.000 1.049 54 T CA 2.115 64.125 62.100 -0.151 0.000 1.162 54 T CB -0.518 68.222 68.868 -0.214 0.000 0.863 54 T HN 0.242 nan 8.240 nan 0.000 0.424 55 A N 1.910 124.615 122.820 -0.193 0.000 1.865 55 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 55 A C 1.633 179.155 177.584 -0.104 0.000 1.191 55 A CA 1.186 53.126 52.037 -0.161 0.000 0.623 55 A CB -0.486 18.389 19.000 -0.209 0.000 0.826 55 A HN 0.453 nan 8.150 nan 0.000 0.444 56 R N 0.000 120.447 120.500 -0.089 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.070 56.100 -0.050 0.000 0.000 56 R CB 0.000 30.283 30.300 -0.028 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000