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 1vqp_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 56.061 56.100 -0.064 0.000 0.921 4 R CB 0.000 30.233 30.300 -0.112 0.000 0.687 5 E N 0.570 120.745 120.200 -0.041 0.000 2.244 5 E HA 0.303 4.653 4.350 -0.000 0.000 0.266 5 E C -1.066 175.543 176.600 0.014 0.000 0.914 5 E CA -0.682 55.715 56.400 -0.006 0.000 0.794 5 E CB 2.038 31.730 29.700 -0.014 0.000 1.210 5 E HN 0.503 nan 8.360 nan 0.000 0.414 6 C N 4.094 123.427 119.300 0.055 0.000 2.555 6 C HA 0.112 4.572 4.460 -0.000 0.000 0.385 6 C C 1.005 176.029 174.990 0.056 0.000 1.296 6 C CA -0.451 58.623 59.018 0.093 0.000 1.757 6 C CB -0.792 27.048 27.740 0.166 0.000 2.445 6 C HN 0.738 nan 8.230 nan 0.000 0.571 7 D N 2.665 123.074 120.400 0.015 0.000 2.389 7 D HA -0.101 4.539 4.640 -0.000 0.000 0.221 7 D C 0.910 177.220 176.300 0.016 0.000 0.974 7 D CA 1.415 55.405 54.000 -0.016 0.000 0.923 7 D CB 0.092 40.860 40.800 -0.053 0.000 0.892 7 D HN 0.902 nan 8.370 nan 0.000 0.518 8 Y N 0.088 120.354 120.300 -0.058 0.000 2.439 8 Y HA -0.040 4.510 4.550 -0.000 0.000 0.281 8 Y C 2.444 178.346 175.900 0.003 0.000 1.145 8 Y CA 0.855 58.966 58.100 0.018 0.000 1.252 8 Y CB -0.345 38.232 38.460 0.194 0.000 1.271 8 Y HN 0.113 nan 8.280 nan 0.000 0.516 9 C N -0.404 118.975 119.300 0.131 0.000 2.563 9 C HA 0.572 5.032 4.460 -0.000 0.000 0.268 9 C C 1.974 176.933 174.990 -0.051 0.000 1.365 9 C CA 0.550 59.543 59.018 -0.042 0.000 1.754 9 C CB -0.234 27.610 27.740 0.173 0.000 1.932 9 C HN 0.954 nan 8.230 nan 0.000 0.536 10 G N 0.984 109.787 108.800 0.006 0.000 2.213 10 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.236 10 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.236 10 G C 0.288 175.204 174.900 0.027 0.000 0.991 10 G CA 0.845 45.941 45.100 -0.006 0.000 0.629 10 G HN 1.175 nan 8.290 nan 0.000 0.517 11 T N -0.312 114.281 114.554 0.066 0.000 2.828 11 T HA 0.499 4.849 4.350 -0.000 0.000 0.290 11 T C -0.078 174.659 174.700 0.062 0.000 1.019 11 T CA 0.045 62.186 62.100 0.069 0.000 1.031 11 T CB 1.440 70.369 68.868 0.102 0.000 1.001 11 T HN 0.122 nan 8.240 nan 0.000 0.531 12 D N 0.817 121.246 120.400 0.049 0.000 2.382 12 D HA 0.236 4.876 4.640 -0.000 0.000 0.245 12 D C 0.165 176.497 176.300 0.054 0.000 1.120 12 D CA -0.042 53.982 54.000 0.039 0.000 0.890 12 D CB 0.809 41.625 40.800 0.028 0.000 1.201 12 D HN 0.500 nan 8.370 nan 0.000 0.433 13 I N 1.942 122.542 120.570 0.050 0.000 2.337 13 I HA -0.020 4.150 4.170 -0.000 0.000 0.291 13 I C 0.791 176.938 176.117 0.050 0.000 1.046 13 I CA -0.589 60.749 61.300 0.064 0.000 1.324 13 I CB 0.663 38.707 38.000 0.074 0.000 1.409 13 I HN 0.250 nan 8.210 nan 0.000 0.494 14 E N 10.872 131.103 120.200 0.051 0.000 2.558 14 E HA 0.025 4.375 4.350 -0.000 0.000 0.255 14 E C -2.162 174.462 176.600 0.039 0.000 0.968 14 E CA -1.012 55.412 56.400 0.040 0.000 0.939 14 E CB 0.379 30.103 29.700 0.039 0.000 0.921 14 E HN 0.225 nan 8.360 nan 0.000 0.477 15 P HA 0.077 nan 4.420 nan 0.000 0.267 15 P C 0.384 177.704 177.300 0.032 0.000 1.200 15 P CA 0.829 63.947 63.100 0.030 0.000 0.772 15 P CB 0.705 32.418 31.700 0.021 0.000 0.855 16 G N 0.727 109.548 108.800 0.036 0.000 2.160 16 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.244 16 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.244 16 G C 0.047 174.970 174.900 0.039 0.000 1.022 16 G CA 0.263 45.384 45.100 0.034 0.000 0.741 16 G HN 0.764 nan 8.290 nan 0.000 0.508 17 T N -1.348 113.236 114.554 0.051 0.000 2.787 17 T HA 0.898 5.248 4.350 -0.000 0.000 0.297 17 T C 0.600 175.348 174.700 0.079 0.000 1.221 17 T CA 0.895 63.029 62.100 0.057 0.000 1.006 17 T CB 1.730 70.630 68.868 0.053 0.000 1.328 17 T HN 2.140 nan 8.240 nan 0.000 0.509 18 G N 0.818 109.669 108.800 0.086 0.000 2.829 18 G HA2 0.046 4.006 3.960 -0.000 0.000 0.628 18 G HA3 0.046 4.006 3.960 -0.000 0.000 0.628 18 G C -0.657 174.316 174.900 0.120 0.000 1.412 18 G CA -0.328 44.844 45.100 0.119 0.000 0.864 18 G HN 0.906 nan 8.290 nan 0.000 0.544 19 T N 0.603 115.253 114.554 0.159 0.000 2.909 19 T HA 0.664 5.014 4.350 -0.000 0.000 0.299 19 T C 0.021 174.820 174.700 0.165 0.000 1.073 19 T CA -0.389 61.797 62.100 0.143 0.000 0.999 19 T CB 1.818 70.764 68.868 0.130 0.000 1.098 19 T HN 0.804 nan 8.240 nan 0.000 0.477 20 M N 3.532 123.173 119.600 0.069 0.000 2.167 20 M HA 0.569 5.049 4.480 -0.000 0.000 0.333 20 M C -1.703 174.621 176.300 0.041 0.000 1.030 20 M CA -0.921 54.328 55.300 -0.085 0.000 0.963 20 M CB 0.751 33.166 32.600 -0.309 0.000 1.589 20 M HN 0.672 nan 8.290 nan 0.000 0.431 21 F N 6.053 125.975 119.950 -0.047 0.000 2.405 21 F HA 0.500 5.027 4.527 -0.000 0.000 0.355 21 F C -1.148 174.563 175.800 -0.147 0.000 1.121 21 F CA -0.550 57.416 58.000 -0.056 0.000 1.112 21 F CB 0.929 39.956 39.000 0.044 0.000 1.126 21 F HN 0.250 nan 8.300 nan 0.000 0.481 22 V N 7.209 126.664 119.914 -0.765 0.000 2.334 22 V HA 0.166 4.286 4.120 -0.000 0.000 0.267 22 V C 0.551 176.123 176.094 -0.869 0.000 1.040 22 V CA -0.671 61.278 62.300 -0.585 0.000 0.866 22 V CB -0.134 31.493 31.823 -0.326 0.000 1.019 22 V HN 0.697 nan 8.190 nan 0.000 0.468 23 H N 3.204 121.967 119.070 -0.512 0.000 2.801 23 H HA 0.042 4.598 4.556 -0.000 0.000 0.377 23 H C 1.213 176.434 175.328 -0.177 0.000 1.304 23 H CA 0.328 56.211 56.048 -0.275 0.000 1.451 23 H CB 1.341 31.106 29.762 0.005 0.000 1.474 23 H HN 0.533 nan 8.280 nan 0.000 0.620 24 K N 0.627 121.070 120.400 0.073 0.000 2.057 24 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 24 K C 0.949 177.566 176.600 0.029 0.000 1.049 24 K CA 1.906 58.213 56.287 0.033 0.000 0.931 24 K CB -0.054 32.485 32.500 0.065 0.000 0.714 24 K HN 0.615 nan 8.250 nan 0.000 0.440 25 D N -1.440 118.991 120.400 0.052 0.000 2.363 25 D HA 0.023 4.663 4.640 -0.000 0.000 0.226 25 D C 1.053 177.361 176.300 0.013 0.000 1.020 25 D CA 0.873 54.887 54.000 0.024 0.000 0.892 25 D CB 0.269 41.078 40.800 0.015 0.000 0.900 25 D HN 0.462 nan 8.370 nan 0.000 0.531 26 G N -0.619 108.190 108.800 0.015 0.000 2.213 26 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.236 26 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.236 26 G C 0.619 175.529 174.900 0.017 0.000 0.991 26 G CA 0.194 45.294 45.100 0.000 0.000 0.629 26 G HN 0.813 nan 8.290 nan 0.000 0.517 27 A N -0.333 122.512 122.820 0.041 0.000 2.409 27 A HA 0.645 4.965 4.320 -0.000 0.000 0.246 27 A C 0.560 178.236 177.584 0.154 0.000 1.099 27 A CA 1.583 53.649 52.037 0.048 0.000 0.789 27 A CB 0.372 19.327 19.000 -0.075 0.000 1.053 27 A HN 0.925 nan 8.150 nan 0.000 0.503 28 T N 0.765 115.408 114.554 0.148 0.000 2.921 28 T HA 0.570 4.920 4.350 -0.000 0.000 0.297 28 T C -0.837 173.944 174.700 0.135 0.000 1.013 28 T CA -0.198 61.972 62.100 0.117 0.000 0.990 28 T CB 1.463 70.343 68.868 0.020 0.000 1.023 28 T HN 0.622 nan 8.240 nan 0.000 0.447 29 T N 3.217 117.826 114.554 0.093 0.000 2.815 29 T HA 0.349 4.699 4.350 -0.000 0.000 0.289 29 T C -0.785 173.762 174.700 -0.255 0.000 1.000 29 T CA -0.635 61.442 62.100 -0.039 0.000 0.958 29 T CB 0.316 69.182 68.868 -0.003 0.000 0.944 29 T HN 0.487 nan 8.240 nan 0.000 0.442 30 H N 2.176 121.141 119.070 -0.174 0.000 2.705 30 H HA 0.424 4.980 4.556 -0.000 0.000 0.291 30 H C -0.591 174.642 175.328 -0.157 0.000 1.085 30 H CA -0.236 55.761 56.048 -0.084 0.000 1.357 30 H CB 0.078 29.830 29.762 -0.017 0.000 1.419 30 H HN 0.479 nan 8.280 nan 0.000 0.462 31 F N 1.295 121.342 119.950 0.161 0.000 2.421 31 F HA 0.150 4.677 4.527 -0.000 0.000 0.337 31 F C 1.268 177.137 175.800 0.115 0.000 1.105 31 F CA -0.824 57.249 58.000 0.121 0.000 1.049 31 F CB 1.100 40.125 39.000 0.043 0.000 1.139 31 F HN 0.690 nan 8.300 nan 0.000 0.479 32 C N -0.743 118.748 119.300 0.318 0.000 2.594 32 C HA 0.444 4.904 4.460 -0.000 0.000 0.265 32 C C 0.617 175.706 174.990 0.166 0.000 1.351 32 C CA 0.263 59.407 59.018 0.209 0.000 1.744 32 C CB -1.719 26.132 27.740 0.185 0.000 1.890 32 C HN 0.749 nan 8.230 nan 0.000 0.551 33 S N -0.417 115.384 115.700 0.169 0.000 2.636 33 S HA 0.432 4.902 4.470 -0.000 0.000 0.266 33 S C 0.393 174.986 174.600 -0.012 0.000 1.147 33 S CA 0.357 58.601 58.200 0.073 0.000 0.815 33 S CB 0.662 63.901 63.200 0.066 0.000 1.119 33 S HN 0.748 nan 8.310 nan 0.000 0.470 34 S N 0.831 116.495 115.700 -0.059 0.000 2.387 34 S HA -0.091 4.379 4.470 -0.000 0.000 0.226 34 S C 1.704 176.212 174.600 -0.153 0.000 1.026 34 S CA 1.094 59.214 58.200 -0.134 0.000 0.972 34 S CB -0.745 62.393 63.200 -0.103 0.000 0.814 34 S HN 0.804 nan 8.310 nan 0.000 0.477 35 K N 0.715 121.060 120.400 -0.092 0.000 2.020 35 K HA -0.162 4.158 4.320 -0.000 0.000 0.212 35 K C 2.143 178.715 176.600 -0.047 0.000 1.050 35 K CA 1.973 58.210 56.287 -0.082 0.000 0.929 35 K CB -0.683 31.756 32.500 -0.102 0.000 0.714 35 K HN 0.510 nan 8.250 nan 0.000 0.443 36 C N 1.081 120.392 119.300 0.019 0.000 2.432 36 C HA -0.045 4.415 4.460 -0.000 0.000 0.277 36 C C 2.395 177.060 174.990 -0.542 0.000 1.249 36 C CA 0.805 59.794 59.018 -0.049 0.000 1.725 36 C CB -0.814 27.103 27.740 0.295 0.000 2.028 36 C HN 0.596 nan 8.230 nan 0.000 0.477 37 E N 0.986 120.779 120.200 -0.679 0.000 2.049 37 E HA -0.207 4.143 4.350 -0.000 0.000 0.198 37 E C 1.891 178.089 176.600 -0.671 0.000 1.007 37 E CA 1.266 56.948 56.400 -1.197 0.000 0.809 37 E CB -0.250 28.844 29.700 -1.010 0.000 0.749 37 E HN 0.591 nan 8.360 nan 0.000 0.450 38 N N 0.803 119.257 118.700 -0.409 0.000 2.149 38 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 38 N C 1.446 176.845 175.510 -0.185 0.000 1.019 38 N CA 1.127 54.024 53.050 -0.255 0.000 0.857 38 N CB -0.380 38.006 38.487 -0.168 0.000 0.997 38 N HN 0.162 nan 8.380 nan 0.000 0.426 39 N N 0.753 119.352 118.700 -0.169 0.000 2.216 39 N HA 0.009 4.749 4.740 -0.000 0.000 0.183 39 N C 1.699 177.170 175.510 -0.064 0.000 1.017 39 N CA 1.076 54.110 53.050 -0.025 0.000 0.861 39 N CB -0.186 38.414 38.487 0.188 0.000 0.986 39 N HN 0.216 nan 8.380 nan 0.000 0.428 40 A N 0.744 123.381 122.820 -0.306 0.000 1.930 40 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 40 A C 1.523 179.063 177.584 -0.073 0.000 1.175 40 A CA 1.497 53.456 52.037 -0.131 0.000 0.627 40 A CB -0.366 18.529 19.000 -0.176 0.000 0.815 40 A HN 0.110 nan 8.150 nan 0.000 0.443 41 D N 0.010 120.306 120.400 -0.174 0.000 2.218 41 D HA -0.071 4.569 4.640 -0.000 0.000 0.204 41 D C 1.660 177.922 176.300 -0.063 0.000 0.976 41 D CA 0.749 54.666 54.000 -0.138 0.000 0.853 41 D CB -0.239 40.446 40.800 -0.192 0.000 0.939 41 D HN 0.460 nan 8.370 nan 0.000 0.481 42 L N -0.625 120.574 121.223 -0.041 0.000 2.552 42 L HA 0.092 4.432 4.340 -0.000 0.000 0.227 42 L C 1.444 178.329 176.870 0.025 0.000 1.146 42 L CA 0.555 55.393 54.840 -0.004 0.000 0.858 42 L CB -0.186 41.881 42.059 0.013 0.000 0.969 42 L HN 0.133 nan 8.230 nan 0.000 0.451 43 G N 0.636 109.461 108.800 0.041 0.000 2.132 43 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.228 43 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.228 43 G C 0.155 175.108 174.900 0.090 0.000 1.000 43 G CA -0.340 44.799 45.100 0.064 0.000 0.693 43 G HN 0.338 nan 8.290 nan 0.000 0.515 44 R N 0.466 121.043 120.500 0.127 0.000 2.357 44 R HA 0.483 4.823 4.340 -0.000 0.000 0.296 44 R C -0.005 176.415 176.300 0.199 0.000 1.052 44 R CA -0.362 55.828 56.100 0.149 0.000 0.988 44 R CB 0.926 31.336 30.300 0.183 0.000 1.025 44 R HN 0.435 nan 8.270 nan 0.000 0.469 45 E N 1.622 121.873 120.200 0.085 0.000 2.174 45 E HA 0.143 4.493 4.350 -0.000 0.000 0.282 45 E C 0.526 177.030 176.600 -0.160 0.000 0.992 45 E CA -0.317 56.083 56.400 0.001 0.000 0.803 45 E CB 1.605 31.293 29.700 -0.020 0.000 1.090 45 E HN 0.719 nan 8.360 nan 0.000 0.396 46 A N 4.556 127.101 122.820 -0.459 0.000 2.009 46 A HA -0.306 4.014 4.320 -0.000 0.000 0.222 46 A C 1.825 179.148 177.584 -0.435 0.000 1.175 46 A CA 1.618 53.226 52.037 -0.715 0.000 0.651 46 A CB -0.385 17.974 19.000 -1.069 0.000 0.815 46 A HN 0.619 nan 8.150 nan 0.000 0.459 47 R N -0.457 119.872 120.500 -0.284 0.000 2.189 47 R HA -0.029 4.311 4.340 -0.000 0.000 0.223 47 R C 0.738 176.939 176.300 -0.165 0.000 1.092 47 R CA 1.122 57.100 56.100 -0.203 0.000 0.989 47 R CB -0.336 29.880 30.300 -0.140 0.000 0.876 47 R HN 0.540 nan 8.270 nan 0.000 0.457 48 N N 0.674 119.287 118.700 -0.145 0.000 2.336 48 N HA 0.058 4.798 4.740 -0.000 0.000 0.189 48 N C 0.021 175.469 175.510 -0.104 0.000 1.113 48 N CA 0.415 53.409 53.050 -0.094 0.000 0.858 48 N CB 0.556 39.014 38.487 -0.048 0.000 0.970 48 N HN 0.161 nan 8.380 nan 0.000 0.471 49 L N 1.368 122.467 121.223 -0.206 0.000 2.264 49 L HA 0.220 4.560 4.340 -0.000 0.000 0.287 49 L C 1.381 178.022 176.870 -0.382 0.000 1.039 49 L CA -0.264 54.407 54.840 -0.282 0.000 0.829 49 L CB 1.398 43.166 42.059 -0.485 0.000 1.211 49 L HN -0.074 nan 8.230 nan 0.000 0.427 50 E N 3.754 123.863 120.200 -0.151 0.000 2.114 50 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 50 E C 1.564 178.128 176.600 -0.060 0.000 1.008 50 E CA 2.080 58.435 56.400 -0.075 0.000 0.810 50 E CB 0.018 29.739 29.700 0.036 0.000 0.739 50 E HN 0.802 nan 8.360 nan 0.000 0.456 51 W N 0.958 122.268 121.300 0.017 0.000 2.611 51 W HA 0.034 4.694 4.660 -0.000 0.000 0.251 51 W C 0.211 176.743 176.519 0.023 0.000 1.265 51 W CA 0.315 57.674 57.345 0.022 0.000 1.295 51 W CB -0.936 28.543 29.460 0.032 0.000 1.129 51 W HN -0.237 nan 8.180 nan 0.000 0.630 52 T N 2.910 117.107 114.554 -0.595 0.000 2.907 52 T HA -0.016 4.334 4.350 -0.000 0.000 0.298 52 T C 0.797 175.369 174.700 -0.213 0.000 1.017 52 T CA -0.018 61.766 62.100 -0.527 0.000 1.118 52 T CB 1.470 69.868 68.868 -0.784 0.000 0.948 52 T HN -0.119 nan 8.240 nan 0.000 0.531 53 D N 2.055 122.389 120.400 -0.110 0.000 2.097 53 D HA -0.083 4.557 4.640 -0.000 0.000 0.195 53 D C 2.205 178.444 176.300 -0.103 0.000 0.989 53 D CA 1.377 55.340 54.000 -0.062 0.000 0.827 53 D CB -0.363 40.425 40.800 -0.020 0.000 0.966 53 D HN 0.539 nan 8.370 nan 0.000 0.456 54 T N 0.496 114.960 114.554 -0.150 0.000 2.721 54 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 54 T C 1.901 176.508 174.700 -0.156 0.000 1.038 54 T CA 1.716 63.720 62.100 -0.159 0.000 1.145 54 T CB -0.276 68.457 68.868 -0.225 0.000 0.858 54 T HN 0.226 nan 8.240 nan 0.000 0.459 55 A N 1.443 124.147 122.820 -0.194 0.000 1.874 55 A HA 0.102 4.422 4.320 -0.000 0.000 0.214 55 A C 1.605 179.126 177.584 -0.104 0.000 1.189 55 A CA 0.537 52.477 52.037 -0.162 0.000 0.615 55 A CB -0.268 18.605 19.000 -0.210 0.000 0.830 55 A HN 0.391 nan 8.150 nan 0.000 0.443 56 R N 0.000 120.446 120.500 -0.090 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.071 56.100 -0.049 0.000 0.000 56 R CB 0.000 30.284 30.300 -0.026 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000