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 2zp8_1_F DATA FIRST_RESID 1 DATA SEQUENCE MVIATDDLEV ACPKCERAGE IEGTPCPACS GKGVILTAQG YTLLDFIQKH DATA SEQUENCE LNK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 V N 5.379 125.290 119.914 -0.006 0.000 2.358 2 V HA 0.154 4.274 4.120 0.000 0.000 0.246 2 V C 0.728 176.817 176.094 -0.008 0.000 1.047 2 V CA 2.107 64.402 62.300 -0.008 0.000 1.035 2 V CB -0.011 31.806 31.823 -0.009 0.000 0.658 2 V HN 0.727 nan 8.190 nan 0.000 0.452 3 I N 0.306 120.871 120.570 -0.008 0.000 2.436 3 I HA 0.782 4.952 4.170 0.000 0.000 0.289 3 I C -0.397 175.716 176.117 -0.007 0.000 1.010 3 I CA -0.496 60.799 61.300 -0.008 0.000 1.098 3 I CB 1.367 39.361 38.000 -0.010 0.000 1.266 3 I HN 0.225 nan 8.210 nan 0.000 0.434 4 A N 4.543 127.358 122.820 -0.009 0.000 2.288 4 A HA 0.574 4.894 4.320 0.000 0.000 0.328 4 A C 0.932 178.508 177.584 -0.012 0.000 1.123 4 A CA -0.326 51.705 52.037 -0.009 0.000 0.861 4 A CB 1.145 20.140 19.000 -0.008 0.000 1.272 4 A HN 0.814 nan 8.150 nan 0.000 0.490 5 T N 0.233 114.779 114.554 -0.012 0.000 2.759 5 T HA -0.143 4.207 4.350 0.000 0.000 0.269 5 T C 0.999 175.687 174.700 -0.021 0.000 1.042 5 T CA 2.374 64.464 62.100 -0.016 0.000 1.140 5 T CB -0.491 68.369 68.868 -0.014 0.000 0.864 5 T HN 0.734 nan 8.240 nan 0.000 0.455 6 D N 1.140 121.529 120.400 -0.018 0.000 2.265 6 D HA -0.093 4.547 4.640 0.000 0.000 0.208 6 D C 1.780 178.066 176.300 -0.022 0.000 0.977 6 D CA 0.823 54.812 54.000 -0.019 0.000 0.871 6 D CB -0.165 40.627 40.800 -0.013 0.000 0.925 6 D HN 0.400 nan 8.370 nan 0.000 0.485 7 D N -0.631 119.757 120.400 -0.021 0.000 2.317 7 D HA 0.015 4.655 4.640 0.000 0.000 0.211 7 D C 1.803 178.082 176.300 -0.035 0.000 0.966 7 D CA 0.507 54.493 54.000 -0.023 0.000 0.876 7 D CB 0.483 41.273 40.800 -0.017 0.000 0.927 7 D HN 0.307 nan 8.370 nan 0.000 0.519 8 L N -0.097 121.099 121.223 -0.044 0.000 2.445 8 L HA 0.199 4.539 4.340 0.000 0.000 0.207 8 L C 0.613 177.424 176.870 -0.099 0.000 1.053 8 L CA 0.306 55.106 54.840 -0.068 0.000 0.841 8 L CB 0.425 42.453 42.059 -0.051 0.000 1.074 8 L HN -0.236 nan 8.230 nan 0.000 0.479 9 E N -0.327 119.830 120.200 -0.072 0.000 2.299 9 E HA 0.623 4.973 4.350 0.000 0.000 0.265 9 E C -1.362 175.208 176.600 -0.050 0.000 0.911 9 E CA -0.659 55.697 56.400 -0.073 0.000 0.789 9 E CB 3.211 32.878 29.700 -0.055 0.000 1.246 9 E HN -0.241 nan 8.360 nan 0.000 0.427 10 V N 0.908 120.795 119.914 -0.045 0.000 2.760 10 V HA 0.482 4.603 4.120 0.000 0.000 0.309 10 V C -0.348 175.733 176.094 -0.021 0.000 1.077 10 V CA -1.187 61.096 62.300 -0.027 0.000 0.910 10 V CB 1.772 33.582 31.823 -0.022 0.000 1.008 10 V HN 0.877 nan 8.190 nan 0.000 0.424 11 A N 2.209 125.020 122.820 -0.014 0.000 2.567 11 A HA 0.177 4.497 4.320 0.000 0.000 0.240 11 A C 0.557 178.138 177.584 -0.006 0.000 1.053 11 A CA 0.307 52.338 52.037 -0.010 0.000 0.755 11 A CB -0.156 18.840 19.000 -0.007 0.000 0.978 11 A HN 1.302 nan 8.150 nan 0.000 0.507 12 C N 6.741 126.038 119.300 -0.004 0.000 2.657 12 C HA 0.332 4.792 4.460 0.000 0.000 0.404 12 C C -0.257 174.734 174.990 0.002 0.000 1.369 12 C CA -1.020 57.998 59.018 0.001 0.000 1.665 12 C CB -0.190 27.552 27.740 0.003 0.000 2.453 12 C HN 0.763 nan 8.230 nan 0.000 0.599 13 P HA -0.102 nan 4.420 nan 0.000 0.223 13 P C 1.285 178.587 177.300 0.004 0.000 1.151 13 P CA 1.323 64.425 63.100 0.003 0.000 0.787 13 P CB 0.124 31.826 31.700 0.004 0.000 0.788 14 K N 0.305 120.708 120.400 0.005 0.000 2.007 14 K HA -0.088 4.232 4.320 0.000 0.000 0.206 14 K C 1.894 178.496 176.600 0.004 0.000 1.047 14 K CA 1.884 58.174 56.287 0.005 0.000 0.937 14 K CB -0.277 32.227 32.500 0.007 0.000 0.718 14 K HN 0.244 nan 8.250 nan 0.000 0.438 15 C N 0.351 119.653 119.300 0.004 0.000 2.855 15 C HA 0.359 4.819 4.460 0.000 0.000 0.279 15 C C -0.133 174.858 174.990 0.002 0.000 1.270 15 C CA -0.554 58.466 59.018 0.003 0.000 1.702 15 C CB -0.947 26.795 27.740 0.003 0.000 1.949 15 C HN 0.513 nan 8.230 nan 0.000 0.618 16 E N 0.913 121.114 120.200 0.001 0.000 2.403 16 E HA -0.334 4.016 4.350 0.000 0.000 0.241 16 E C 0.836 177.435 176.600 -0.001 0.000 1.201 16 E CA 0.787 57.187 56.400 0.000 0.000 0.721 16 E CB -1.147 28.553 29.700 0.000 0.000 1.245 16 E HN 0.852 nan 8.360 nan 0.000 0.392 17 R N -2.937 117.562 120.500 -0.001 0.000 3.728 17 R HA -0.335 4.005 4.340 0.000 0.000 0.478 17 R C 1.302 177.601 176.300 -0.001 0.000 0.932 17 R CA 1.274 57.373 56.100 -0.002 0.000 1.317 17 R CB -1.672 28.626 30.300 -0.003 0.000 1.987 17 R HN 0.401 nan 8.270 nan 0.000 0.509 18 A N -0.285 122.535 122.820 -0.000 0.000 1.854 18 A HA 0.306 4.627 4.320 0.000 0.000 0.214 18 A C 1.862 179.447 177.584 0.001 0.000 1.192 18 A CA 2.182 54.219 52.037 0.000 0.000 0.611 18 A CB -0.481 18.519 19.000 0.001 0.000 0.832 18 A HN 1.319 nan 8.150 nan 0.000 0.442 19 G N -1.680 107.121 108.800 0.002 0.000 2.194 19 G HA2 -0.186 3.774 3.960 0.000 0.000 0.236 19 G HA3 -0.186 3.774 3.960 0.000 0.000 0.236 19 G C -0.032 174.870 174.900 0.003 0.000 0.987 19 G CA 0.435 45.537 45.100 0.003 0.000 0.635 19 G HN 0.633 nan 8.290 nan 0.000 0.520 20 E N -0.267 119.935 120.200 0.003 0.000 2.317 20 E HA 0.599 4.949 4.350 0.000 0.000 0.270 20 E C -0.684 175.918 176.600 0.003 0.000 0.885 20 E CA -1.055 55.347 56.400 0.003 0.000 0.760 20 E CB 1.751 31.453 29.700 0.002 0.000 1.227 20 E HN 0.078 nan 8.360 nan 0.000 0.434 21 I N 2.702 123.273 120.570 0.003 0.000 2.412 21 I HA 0.149 4.319 4.170 0.000 0.000 0.279 21 I C 0.026 176.145 176.117 0.002 0.000 1.063 21 I CA 0.063 61.365 61.300 0.003 0.000 1.193 21 I CB -0.069 37.933 38.000 0.003 0.000 1.370 21 I HN 0.831 nan 8.210 nan 0.000 0.479 22 E N 3.926 124.128 120.200 0.002 0.000 2.586 22 E HA -0.271 4.079 4.350 0.000 0.000 0.259 22 E C 1.143 177.744 176.600 0.002 0.000 1.107 22 E CA 0.637 57.038 56.400 0.002 0.000 0.754 22 E CB -1.047 28.654 29.700 0.002 0.000 1.335 22 E HN 1.108 nan 8.360 nan 0.000 0.411 23 G N -0.910 107.892 108.800 0.002 0.000 2.799 23 G HA2 -0.288 3.672 3.960 0.000 0.000 0.200 23 G HA3 -0.288 3.672 3.960 0.000 0.000 0.200 23 G C 0.371 175.272 174.900 0.002 0.000 1.206 23 G CA 0.029 45.130 45.100 0.002 0.000 0.827 23 G HN 0.681 nan 8.290 nan 0.000 0.511 24 T N 2.404 116.960 114.554 0.002 0.000 2.907 24 T HA 0.582 4.932 4.350 0.000 0.000 0.298 24 T C -2.263 172.439 174.700 0.003 0.000 1.017 24 T CA -0.986 61.116 62.100 0.003 0.000 1.118 24 T CB 1.863 70.732 68.868 0.003 0.000 0.948 24 T HN 0.388 nan 8.240 nan 0.000 0.531 25 P HA 0.104 nan 4.420 nan 0.000 0.268 25 P C 0.468 177.771 177.300 0.005 0.000 1.204 25 P CA -0.693 62.409 63.100 0.005 0.000 0.768 25 P CB 0.213 31.916 31.700 0.005 0.000 0.842 26 C N 6.394 125.698 119.300 0.006 0.000 2.596 26 C HA 0.065 4.525 4.460 0.000 0.000 0.414 26 C C -0.813 174.182 174.990 0.009 0.000 1.396 26 C CA -0.993 58.029 59.018 0.007 0.000 1.698 26 C CB -0.974 26.770 27.740 0.007 0.000 2.572 26 C HN 0.509 nan 8.230 nan 0.000 0.604 27 P HA 0.012 nan 4.420 nan 0.000 0.213 27 P C 1.542 178.850 177.300 0.014 0.000 1.169 27 P CA 2.394 65.500 63.100 0.010 0.000 0.885 27 P CB -0.145 31.561 31.700 0.009 0.000 0.779 28 A N 0.256 123.084 122.820 0.014 0.000 1.859 28 A HA -0.278 4.042 4.320 0.000 0.000 0.217 28 A C 2.499 180.096 177.584 0.023 0.000 1.198 28 A CA 2.505 54.553 52.037 0.018 0.000 0.629 28 A CB -1.964 17.045 19.000 0.016 0.000 0.830 28 A HN 0.461 nan 8.150 nan 0.000 0.446 29 C N -2.488 116.823 119.300 0.019 0.000 2.481 29 C HA 0.399 4.859 4.460 0.000 0.000 0.275 29 C C 1.181 176.185 174.990 0.023 0.000 1.419 29 C CA 0.190 59.220 59.018 0.021 0.000 1.773 29 C CB -1.253 26.494 27.740 0.012 0.000 1.862 29 C HN 0.842 nan 8.230 nan 0.000 0.530 30 S N 0.388 116.099 115.700 0.020 0.000 3.791 30 S HA 0.055 4.525 4.470 0.000 0.000 0.393 30 S C 1.143 175.752 174.600 0.015 0.000 0.936 30 S CA 1.175 59.386 58.200 0.018 0.000 1.234 30 S CB -2.000 61.215 63.200 0.024 0.000 0.891 30 S HN 2.372 nan 8.310 nan 0.000 0.519 31 G N 0.453 109.260 108.800 0.011 0.000 2.175 31 G HA2 -0.390 3.570 3.960 0.000 0.000 0.265 31 G HA3 -0.390 3.570 3.960 0.000 0.000 0.265 31 G C 0.836 175.740 174.900 0.007 0.000 0.979 31 G CA 0.955 46.059 45.100 0.008 0.000 0.663 31 G HN 0.549 nan 8.290 nan 0.000 0.533 32 K N -0.127 120.278 120.400 0.008 0.000 2.314 32 K HA 0.230 4.550 4.320 0.000 0.000 0.198 32 K C 2.286 178.886 176.600 0.000 0.000 1.045 32 K CA 1.350 57.639 56.287 0.005 0.000 0.988 32 K CB -0.329 32.175 32.500 0.006 0.000 0.783 32 K HN 1.296 nan 8.250 nan 0.000 0.484 33 G N 0.894 109.694 108.800 0.001 0.000 2.302 33 G HA2 -0.271 3.689 3.960 0.000 0.000 0.263 33 G HA3 -0.271 3.689 3.960 0.000 0.000 0.263 33 G C 0.198 175.096 174.900 -0.005 0.000 0.995 33 G CA 0.755 45.854 45.100 -0.001 0.000 0.622 33 G HN 0.150 nan 8.290 nan 0.000 0.538 34 V N 1.042 120.951 119.914 -0.008 0.000 2.789 34 V HA 0.736 4.856 4.120 0.000 0.000 0.311 34 V C 0.192 176.273 176.094 -0.022 0.000 1.073 34 V CA -1.036 61.254 62.300 -0.017 0.000 0.921 34 V CB 2.076 33.884 31.823 -0.024 0.000 1.009 34 V HN 0.330 nan 8.190 nan 0.000 0.426 35 I N 3.554 124.107 120.570 -0.028 0.000 2.525 35 I HA 0.499 4.669 4.170 0.000 0.000 0.301 35 I C -0.568 175.491 176.117 -0.096 0.000 0.992 35 I CA -0.675 60.605 61.300 -0.032 0.000 1.162 35 I CB 1.778 39.777 38.000 -0.000 0.000 1.332 35 I HN 0.326 nan 8.210 nan 0.000 0.458 36 L N 3.836 124.945 121.223 -0.190 0.000 2.307 36 L HA 0.388 4.728 4.340 0.000 0.000 0.282 36 L C 0.629 177.246 176.870 -0.421 0.000 1.051 36 L CA -0.586 53.996 54.840 -0.430 0.000 0.804 36 L CB 1.632 43.162 42.059 -0.882 0.000 1.197 36 L HN 0.702 nan 8.230 nan 0.000 0.431 37 T N -0.687 113.690 114.554 -0.294 0.000 2.828 37 T HA 0.305 4.655 4.350 0.000 0.000 0.290 37 T C 1.280 175.912 174.700 -0.113 0.000 1.019 37 T CA -0.086 61.934 62.100 -0.134 0.000 1.031 37 T CB 1.529 70.354 68.868 -0.072 0.000 1.001 37 T HN 0.655 nan 8.240 nan 0.000 0.531 38 A N 0.771 123.648 122.820 0.095 0.000 1.903 38 A HA -0.213 4.108 4.320 0.000 0.000 0.219 38 A C 2.397 180.056 177.584 0.125 0.000 1.191 38 A CA 2.394 54.557 52.037 0.210 0.000 0.638 38 A CB -1.451 17.629 19.000 0.133 0.000 0.823 38 A HN 0.950 nan 8.150 nan 0.000 0.451 39 Q N -0.176 119.647 119.800 0.039 0.000 2.135 39 Q HA -0.061 4.279 4.340 0.000 0.000 0.204 39 Q C 1.907 177.906 176.000 -0.002 0.000 0.981 39 Q CA 2.318 58.131 55.803 0.017 0.000 0.856 39 Q CB -1.011 27.724 28.738 -0.004 0.000 0.902 39 Q HN 0.522 nan 8.270 nan 0.000 0.425 40 G N -0.944 107.809 108.800 -0.079 0.000 2.433 40 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 40 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 40 G C 1.042 175.896 174.900 -0.077 0.000 1.186 40 G CA 0.968 45.986 45.100 -0.136 0.000 0.779 40 G HN 0.506 nan 8.290 nan 0.000 0.543 41 Y N 0.997 121.314 120.300 0.030 0.000 2.097 41 Y HA -0.171 4.379 4.550 0.000 0.000 0.282 41 Y C 3.421 179.354 175.900 0.054 0.000 1.152 41 Y CA 1.451 59.572 58.100 0.036 0.000 1.136 41 Y CB -0.853 37.623 38.460 0.027 0.000 0.975 41 Y HN 0.108 nan 8.280 nan 0.000 0.498 42 T N 0.901 115.584 114.554 0.214 0.000 2.649 42 T HA -0.277 4.073 4.350 0.000 0.000 0.268 42 T C 1.945 176.744 174.700 0.165 0.000 1.036 42 T CA 1.746 63.936 62.100 0.149 0.000 1.157 42 T CB -0.642 68.278 68.868 0.086 0.000 0.861 42 T HN 0.258 nan 8.240 nan 0.000 0.445 43 L N -0.199 121.108 121.223 0.139 0.000 2.023 43 L HA -0.020 4.320 4.340 0.000 0.000 0.205 43 L C 2.439 179.444 176.870 0.225 0.000 1.073 43 L CA 0.920 55.871 54.840 0.185 0.000 0.745 43 L CB -0.375 41.750 42.059 0.110 0.000 0.900 43 L HN 0.230 nan 8.230 nan 0.000 0.435 44 L N -0.130 121.182 121.223 0.148 0.000 1.989 44 L HA -0.288 4.052 4.340 0.000 0.000 0.211 44 L C 2.136 179.079 176.870 0.122 0.000 1.071 44 L CA 1.994 56.904 54.840 0.118 0.000 0.749 44 L CB -0.762 41.355 42.059 0.096 0.000 0.890 44 L HN 0.262 nan 8.230 nan 0.000 0.431 45 D N -1.005 119.487 120.400 0.154 0.000 2.097 45 D HA -0.251 4.390 4.640 0.000 0.000 0.195 45 D C 2.034 178.404 176.300 0.117 0.000 0.989 45 D CA 1.733 55.803 54.000 0.117 0.000 0.827 45 D CB -0.336 40.535 40.800 0.119 0.000 0.966 45 D HN 0.415 nan 8.370 nan 0.000 0.456 46 F N 2.119 122.107 119.950 0.062 0.000 2.043 46 F HA -0.258 4.269 4.527 0.000 0.000 0.297 46 F C 2.155 178.023 175.800 0.114 0.000 1.121 46 F CA 1.371 59.431 58.000 0.101 0.000 1.199 46 F CB -0.404 38.663 39.000 0.111 0.000 0.968 46 F HN -0.155 nan 8.300 nan 0.000 0.478 47 I N 0.592 121.092 120.570 -0.116 0.000 2.099 47 I HA -0.327 3.843 4.170 0.000 0.000 0.239 47 I C 2.490 178.499 176.117 -0.180 0.000 1.066 47 I CA 1.929 63.096 61.300 -0.221 0.000 1.324 47 I CB -1.750 36.253 38.000 0.005 0.000 1.037 47 I HN 0.318 nan 8.210 nan 0.000 0.401 48 Q N 1.407 121.158 119.800 -0.083 0.000 2.173 48 Q HA -0.275 4.065 4.340 0.000 0.000 0.208 48 Q C 2.204 178.128 176.000 -0.127 0.000 0.989 48 Q CA 2.443 58.203 55.803 -0.072 0.000 0.872 48 Q CB -0.297 28.424 28.738 -0.028 0.000 0.909 48 Q HN 0.471 nan 8.270 nan 0.000 0.420 49 K N -1.448 118.834 120.400 -0.197 0.000 2.001 49 K HA -0.184 4.136 4.320 0.000 0.000 0.208 49 K C 1.688 178.059 176.600 -0.382 0.000 1.048 49 K CA 1.633 57.732 56.287 -0.314 0.000 0.932 49 K CB -0.168 32.077 32.500 -0.426 0.000 0.715 49 K HN 0.413 nan 8.250 nan 0.000 0.437 50 H N -0.335 118.575 119.070 -0.267 0.000 2.563 50 H HA 0.115 4.671 4.556 0.000 0.000 0.264 50 H C 0.119 175.336 175.328 -0.186 0.000 0.957 50 H CA -0.066 55.833 56.048 -0.250 0.000 1.173 50 H CB 0.136 29.657 29.762 -0.402 0.000 1.420 50 H HN 0.156 nan 8.280 nan 0.000 0.551 51 L N 1.929 123.103 121.223 -0.083 0.000 2.455 51 L HA -0.017 4.323 4.340 0.000 0.000 0.272 51 L C 0.031 176.880 176.870 -0.036 0.000 1.174 51 L CA 0.220 55.027 54.840 -0.056 0.000 0.869 51 L CB 0.311 42.335 42.059 -0.060 0.000 1.130 51 L HN 0.214 nan 8.230 nan 0.000 0.474 52 N N 1.924 120.612 118.700 -0.021 0.000 2.758 52 N HA -0.177 4.563 4.740 0.000 0.000 0.248 52 N C -1.129 174.374 175.510 -0.011 0.000 1.076 52 N CA 0.878 53.919 53.050 -0.014 0.000 0.696 52 N CB -0.727 37.750 38.487 -0.016 0.000 0.979 52 N HN 0.446 nan 8.380 nan 0.000 0.550 53 K N 0.000 120.398 120.400 -0.003 0.000 0.000 53 K HA 0.000 4.320 4.320 0.000 0.000 0.000 53 K CA 0.000 56.290 56.287 0.004 0.000 0.000 53 K CB 0.000 32.512 32.500 0.019 0.000 0.000 53 K HN 0.000 nan 8.250 nan 0.000 0.000