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_H 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 V N -0.549 119.360 119.914 -0.009 0.000 2.488 2 V HA 0.245 4.365 4.120 0.000 0.000 0.246 2 V C 0.829 176.916 176.094 -0.011 0.000 1.046 2 V CA 0.890 63.183 62.300 -0.010 0.000 1.053 2 V CB -0.229 31.587 31.823 -0.013 0.000 0.679 2 V HN 0.765 nan 8.190 nan 0.000 0.458 3 I N 0.803 121.366 120.570 -0.012 0.000 2.447 3 I HA 0.755 4.925 4.170 0.000 0.000 0.287 3 I C -0.319 175.791 176.117 -0.010 0.000 1.023 3 I CA -0.663 60.630 61.300 -0.012 0.000 1.083 3 I CB 1.471 39.462 38.000 -0.015 0.000 1.245 3 I HN 0.173 nan 8.210 nan 0.000 0.434 4 A N 4.718 127.533 122.820 -0.009 0.000 2.288 4 A HA 0.497 4.817 4.320 0.000 0.000 0.328 4 A C 0.905 178.483 177.584 -0.010 0.000 1.123 4 A CA -0.371 51.661 52.037 -0.008 0.000 0.861 4 A CB 1.278 20.274 19.000 -0.007 0.000 1.272 4 A HN 0.778 nan 8.150 nan 0.000 0.490 5 T N 0.128 114.676 114.554 -0.010 0.000 2.759 5 T HA -0.135 4.215 4.350 0.000 0.000 0.269 5 T C 1.216 175.909 174.700 -0.012 0.000 1.042 5 T CA 2.313 64.406 62.100 -0.012 0.000 1.140 5 T CB -0.417 68.444 68.868 -0.011 0.000 0.864 5 T HN 0.718 nan 8.240 nan 0.000 0.455 6 D N 1.027 121.422 120.400 -0.009 0.000 2.228 6 D HA -0.100 4.540 4.640 0.000 0.000 0.203 6 D C 1.780 178.076 176.300 -0.006 0.000 0.988 6 D CA 0.910 54.906 54.000 -0.006 0.000 0.864 6 D CB -0.178 40.619 40.800 -0.004 0.000 0.928 6 D HN 0.413 nan 8.370 nan 0.000 0.469 7 D N -0.957 119.438 120.400 -0.007 0.000 2.347 7 D HA 0.025 4.665 4.640 0.000 0.000 0.213 7 D C 1.890 178.185 176.300 -0.008 0.000 0.985 7 D CA 0.262 54.258 54.000 -0.006 0.000 0.879 7 D CB 0.557 41.353 40.800 -0.007 0.000 0.919 7 D HN 0.308 nan 8.370 nan 0.000 0.526 8 L N -0.172 121.042 121.223 -0.016 0.000 2.433 8 L HA 0.210 4.550 4.340 0.000 0.000 0.200 8 L C 0.785 177.631 176.870 -0.040 0.000 1.059 8 L CA 0.360 55.181 54.840 -0.030 0.000 0.835 8 L CB 0.548 42.586 42.059 -0.035 0.000 1.076 8 L HN -0.240 nan 8.230 nan 0.000 0.481 9 E N 0.063 120.245 120.200 -0.030 0.000 2.212 9 E HA 0.499 4.849 4.350 0.000 0.000 0.268 9 E C -1.427 175.166 176.600 -0.012 0.000 0.902 9 E CA -0.420 55.962 56.400 -0.028 0.000 0.779 9 E CB 3.243 32.925 29.700 -0.030 0.000 1.172 9 E HN -0.220 nan 8.360 nan 0.000 0.409 10 V N 2.157 122.068 119.914 -0.004 0.000 2.531 10 V HA 0.398 4.518 4.120 0.000 0.000 0.301 10 V C -0.166 175.931 176.094 0.004 0.000 1.034 10 V CA -0.841 61.460 62.300 0.003 0.000 0.865 10 V CB 1.633 33.462 31.823 0.010 0.000 0.995 10 V HN 0.857 nan 8.190 nan 0.000 0.424 11 A N 3.448 126.270 122.820 0.003 0.000 2.546 11 A HA 0.139 4.459 4.320 0.000 0.000 0.243 11 A C 0.572 178.160 177.584 0.007 0.000 1.063 11 A CA 0.239 52.278 52.037 0.003 0.000 0.757 11 A CB -0.157 18.844 19.000 0.002 0.000 0.991 11 A HN 1.187 nan 8.150 nan 0.000 0.503 12 C N 6.741 126.046 119.300 0.008 0.000 2.657 12 C HA 0.336 4.796 4.460 0.000 0.000 0.404 12 C C -0.291 174.705 174.990 0.009 0.000 1.369 12 C CA -1.089 57.935 59.018 0.011 0.000 1.665 12 C CB -0.201 27.547 27.740 0.013 0.000 2.453 12 C HN 0.762 nan 8.230 nan 0.000 0.599 13 P HA -0.119 nan 4.420 nan 0.000 0.222 13 P C 1.316 178.620 177.300 0.007 0.000 1.147 13 P CA 1.383 64.487 63.100 0.008 0.000 0.790 13 P CB 0.095 31.800 31.700 0.008 0.000 0.780 14 K N 0.297 120.702 120.400 0.008 0.000 2.007 14 K HA -0.091 4.229 4.320 0.000 0.000 0.206 14 K C 1.793 178.397 176.600 0.006 0.000 1.047 14 K CA 1.886 58.177 56.287 0.007 0.000 0.937 14 K CB -0.247 32.258 32.500 0.008 0.000 0.718 14 K HN 0.243 nan 8.250 nan 0.000 0.438 15 C N 0.407 119.711 119.300 0.007 0.000 2.855 15 C HA 0.365 4.825 4.460 0.000 0.000 0.279 15 C C -0.060 174.933 174.990 0.005 0.000 1.270 15 C CA -0.636 58.385 59.018 0.006 0.000 1.702 15 C CB -0.883 26.860 27.740 0.006 0.000 1.949 15 C HN 0.478 nan 8.230 nan 0.000 0.618 16 E N 0.873 121.076 120.200 0.005 0.000 2.294 16 E HA -0.333 4.017 4.350 0.000 0.000 0.228 16 E C 0.864 177.466 176.600 0.003 0.000 1.253 16 E CA 0.862 57.264 56.400 0.004 0.000 0.716 16 E CB -0.766 28.936 29.700 0.003 0.000 1.184 16 E HN 0.809 nan 8.360 nan 0.000 0.374 17 R N -2.924 117.578 120.500 0.004 0.000 3.728 17 R HA -0.312 4.028 4.340 0.000 0.000 0.478 17 R C 1.121 177.422 176.300 0.002 0.000 0.932 17 R CA 1.816 57.917 56.100 0.002 0.000 1.317 17 R CB -1.724 28.576 30.300 0.001 0.000 1.987 17 R HN 0.396 nan 8.270 nan 0.000 0.509 18 A N -0.588 122.234 122.820 0.003 0.000 1.854 18 A HA 0.375 4.695 4.320 0.000 0.000 0.214 18 A C 2.066 179.652 177.584 0.003 0.000 1.192 18 A CA 1.922 53.960 52.037 0.003 0.000 0.611 18 A CB -0.622 18.380 19.000 0.003 0.000 0.832 18 A HN 1.483 nan 8.150 nan 0.000 0.442 19 G N -1.673 107.130 108.800 0.004 0.000 2.194 19 G HA2 -0.178 3.782 3.960 0.000 0.000 0.236 19 G HA3 -0.178 3.782 3.960 0.000 0.000 0.236 19 G C -0.065 174.838 174.900 0.006 0.000 0.987 19 G CA 0.429 45.532 45.100 0.005 0.000 0.635 19 G HN 0.646 nan 8.290 nan 0.000 0.520 20 E N -0.263 119.940 120.200 0.005 0.000 2.314 20 E HA 0.621 4.971 4.350 0.000 0.000 0.272 20 E C -0.630 175.972 176.600 0.004 0.000 0.884 20 E CA -1.019 55.383 56.400 0.004 0.000 0.753 20 E CB 1.859 31.561 29.700 0.004 0.000 1.213 20 E HN 0.075 nan 8.360 nan 0.000 0.432 21 I N 2.893 123.465 120.570 0.004 0.000 2.412 21 I HA 0.152 4.322 4.170 0.000 0.000 0.279 21 I C 0.002 176.121 176.117 0.003 0.000 1.063 21 I CA 0.035 61.337 61.300 0.004 0.000 1.193 21 I CB -0.040 37.963 38.000 0.004 0.000 1.370 21 I HN 0.841 nan 8.210 nan 0.000 0.479 22 E N 4.029 124.230 120.200 0.003 0.000 2.586 22 E HA -0.277 4.073 4.350 0.000 0.000 0.259 22 E C 1.144 177.746 176.600 0.002 0.000 1.107 22 E CA 0.636 57.038 56.400 0.002 0.000 0.754 22 E CB -1.022 28.680 29.700 0.002 0.000 1.335 22 E HN 1.111 nan 8.360 nan 0.000 0.411 23 G N -0.938 107.864 108.800 0.003 0.000 2.799 23 G HA2 -0.286 3.674 3.960 0.000 0.000 0.200 23 G HA3 -0.286 3.674 3.960 0.000 0.000 0.200 23 G C 0.368 175.269 174.900 0.003 0.000 1.206 23 G CA 0.006 45.107 45.100 0.003 0.000 0.827 23 G HN 0.668 nan 8.290 nan 0.000 0.511 24 T N 2.413 116.969 114.554 0.003 0.000 2.907 24 T HA 0.582 4.932 4.350 0.000 0.000 0.298 24 T C -2.273 172.430 174.700 0.004 0.000 1.017 24 T CA -1.007 61.095 62.100 0.004 0.000 1.118 24 T CB 1.841 70.712 68.868 0.003 0.000 0.948 24 T HN 0.387 nan 8.240 nan 0.000 0.531 25 P HA 0.094 nan 4.420 nan 0.000 0.264 25 P C 0.388 177.692 177.300 0.007 0.000 1.193 25 P CA -0.649 62.455 63.100 0.006 0.000 0.763 25 P CB 0.198 31.902 31.700 0.006 0.000 0.810 26 C N 6.416 125.720 119.300 0.008 0.000 2.596 26 C HA 0.081 4.541 4.460 0.000 0.000 0.414 26 C C -0.764 174.232 174.990 0.010 0.000 1.396 26 C CA -1.089 57.934 59.018 0.008 0.000 1.698 26 C CB -0.863 26.883 27.740 0.009 0.000 2.572 26 C HN 0.516 nan 8.230 nan 0.000 0.604 27 P HA -0.000 nan 4.420 nan 0.000 0.213 27 P C 1.505 178.813 177.300 0.013 0.000 1.169 27 P CA 2.341 65.447 63.100 0.010 0.000 0.885 27 P CB -0.130 31.575 31.700 0.008 0.000 0.779 28 A N 0.297 123.125 122.820 0.013 0.000 1.859 28 A HA -0.285 4.035 4.320 0.000 0.000 0.217 28 A C 2.495 180.093 177.584 0.023 0.000 1.198 28 A CA 2.579 54.626 52.037 0.017 0.000 0.629 28 A CB -1.968 17.041 19.000 0.015 0.000 0.830 28 A HN 0.461 nan 8.150 nan 0.000 0.446 29 C N -2.241 117.073 119.300 0.023 0.000 2.481 29 C HA 0.383 4.843 4.460 0.000 0.000 0.275 29 C C 1.154 176.162 174.990 0.030 0.000 1.419 29 C CA 0.159 59.194 59.018 0.028 0.000 1.773 29 C CB -1.232 26.521 27.740 0.021 0.000 1.862 29 C HN 1.040 nan 8.230 nan 0.000 0.530 30 S N 0.204 115.919 115.700 0.024 0.000 3.884 30 S HA 0.049 4.519 4.470 0.000 0.000 0.374 30 S C 1.116 175.728 174.600 0.019 0.000 0.971 30 S CA 1.022 59.235 58.200 0.023 0.000 1.152 30 S CB -2.338 60.880 63.200 0.030 0.000 0.877 30 S HN 2.453 nan 8.310 nan 0.000 0.491 31 G N 0.430 109.239 108.800 0.015 0.000 2.196 31 G HA2 -0.405 3.555 3.960 0.000 0.000 0.268 31 G HA3 -0.405 3.555 3.960 0.000 0.000 0.268 31 G C 0.851 175.757 174.900 0.010 0.000 0.975 31 G CA 0.961 46.068 45.100 0.011 0.000 0.648 31 G HN 0.554 nan 8.290 nan 0.000 0.538 32 K N -0.100 120.307 120.400 0.012 0.000 2.314 32 K HA 0.223 4.543 4.320 0.000 0.000 0.198 32 K C 2.316 178.918 176.600 0.004 0.000 1.045 32 K CA 1.450 57.742 56.287 0.008 0.000 0.988 32 K CB -0.444 32.063 32.500 0.011 0.000 0.783 32 K HN 1.308 nan 8.250 nan 0.000 0.484 33 G N 0.785 109.590 108.800 0.007 0.000 2.284 33 G HA2 -0.277 3.683 3.960 0.000 0.000 0.261 33 G HA3 -0.277 3.683 3.960 0.000 0.000 0.261 33 G C 0.199 175.102 174.900 0.005 0.000 0.997 33 G CA 0.769 45.872 45.100 0.005 0.000 0.621 33 G HN 0.157 nan 8.290 nan 0.000 0.534 34 V N 0.582 120.498 119.914 0.004 0.000 2.789 34 V HA 0.726 4.846 4.120 0.000 0.000 0.311 34 V C 0.187 176.286 176.094 0.009 0.000 1.073 34 V CA -1.161 61.139 62.300 0.001 0.000 0.921 34 V CB 2.126 33.943 31.823 -0.010 0.000 1.009 34 V HN 0.302 nan 8.190 nan 0.000 0.426 35 I N 3.971 124.551 120.570 0.017 0.000 2.359 35 I HA 0.400 4.570 4.170 0.000 0.000 0.294 35 I C -0.266 175.868 176.117 0.029 0.000 0.987 35 I CA -0.462 60.862 61.300 0.041 0.000 1.225 35 I CB 1.407 39.437 38.000 0.050 0.000 1.366 35 I HN 0.375 nan 8.210 nan 0.000 0.466 36 L N 5.432 126.676 121.223 0.035 0.000 2.349 36 L HA 0.283 4.624 4.340 0.000 0.000 0.275 36 L C 0.924 177.837 176.870 0.073 0.000 1.115 36 L CA -0.472 54.333 54.840 -0.060 0.000 0.820 36 L CB 0.773 42.570 42.059 -0.437 0.000 1.135 36 L HN 0.674 nan 8.230 nan 0.000 0.445 37 T N -0.601 113.971 114.554 0.030 0.000 2.788 37 T HA 0.320 4.670 4.350 0.000 0.000 0.287 37 T C 1.275 176.054 174.700 0.132 0.000 1.007 37 T CA -0.127 62.017 62.100 0.072 0.000 1.005 37 T CB 1.526 70.413 68.868 0.031 0.000 1.012 37 T HN 0.648 nan 8.240 nan 0.000 0.530 38 A N 0.563 123.457 122.820 0.122 0.000 1.917 38 A HA -0.176 4.144 4.320 0.000 0.000 0.219 38 A C 2.407 180.055 177.584 0.108 0.000 1.182 38 A CA 2.268 54.383 52.037 0.131 0.000 0.633 38 A CB -1.405 17.639 19.000 0.074 0.000 0.819 38 A HN 0.924 nan 8.150 nan 0.000 0.448 39 Q N -0.250 119.584 119.800 0.057 0.000 2.135 39 Q HA -0.058 4.282 4.340 0.000 0.000 0.204 39 Q C 1.940 177.953 176.000 0.022 0.000 0.981 39 Q CA 2.162 57.982 55.803 0.030 0.000 0.856 39 Q CB -0.946 27.797 28.738 0.008 0.000 0.902 39 Q HN 0.539 nan 8.270 nan 0.000 0.425 40 G N -1.024 107.775 108.800 -0.001 0.000 2.459 40 G HA2 -0.288 3.673 3.960 0.000 0.000 0.217 40 G HA3 -0.288 3.673 3.960 0.000 0.000 0.217 40 G C 1.038 175.878 174.900 -0.099 0.000 1.183 40 G CA 1.008 46.057 45.100 -0.084 0.000 0.776 40 G HN 0.470 nan 8.290 nan 0.000 0.552 41 Y N 1.113 121.429 120.300 0.027 0.000 2.145 41 Y HA -0.138 4.412 4.550 0.000 0.000 0.286 41 Y C 3.414 179.345 175.900 0.052 0.000 1.145 41 Y CA 1.603 59.724 58.100 0.035 0.000 1.148 41 Y CB -0.663 37.813 38.460 0.027 0.000 0.981 41 Y HN 0.135 nan 8.280 nan 0.000 0.507 42 T N 0.837 115.500 114.554 0.182 0.000 2.624 42 T HA -0.284 4.066 4.350 0.000 0.000 0.266 42 T C 1.888 176.670 174.700 0.138 0.000 1.050 42 T CA 1.988 64.163 62.100 0.124 0.000 1.163 42 T CB -0.637 68.265 68.868 0.057 0.000 0.861 42 T HN 0.254 nan 8.240 nan 0.000 0.443 43 L N -0.447 120.836 121.223 0.100 0.000 2.068 43 L HA 0.055 4.395 4.340 0.000 0.000 0.204 43 L C 2.519 179.504 176.870 0.192 0.000 1.076 43 L CA 0.671 55.591 54.840 0.134 0.000 0.753 43 L CB -0.586 41.510 42.059 0.061 0.000 0.910 43 L HN 0.190 nan 8.230 nan 0.000 0.439 44 L N 0.271 121.556 121.223 0.105 0.000 2.012 44 L HA -0.258 4.082 4.340 0.000 0.000 0.210 44 L C 2.189 179.136 176.870 0.128 0.000 1.073 44 L CA 1.875 56.763 54.840 0.080 0.000 0.748 44 L CB -0.601 41.450 42.059 -0.014 0.000 0.891 44 L HN 0.220 nan 8.230 nan 0.000 0.431 45 D N -1.046 119.460 120.400 0.177 0.000 2.092 45 D HA -0.276 4.365 4.640 0.000 0.000 0.193 45 D C 2.017 178.410 176.300 0.154 0.000 0.994 45 D CA 1.739 55.835 54.000 0.160 0.000 0.828 45 D CB -0.439 40.468 40.800 0.178 0.000 0.963 45 D HN 0.361 nan 8.370 nan 0.000 0.450 46 F N 1.636 121.636 119.950 0.083 0.000 2.043 46 F HA -0.252 4.275 4.527 0.000 0.000 0.297 46 F C 2.177 178.073 175.800 0.161 0.000 1.121 46 F CA 1.367 59.450 58.000 0.138 0.000 1.199 46 F CB -0.264 38.810 39.000 0.124 0.000 0.968 46 F HN -0.135 nan 8.300 nan 0.000 0.478 47 I N 0.710 121.353 120.570 0.121 0.000 2.113 47 I HA -0.326 3.844 4.170 0.000 0.000 0.238 47 I C 2.505 178.585 176.117 -0.062 0.000 1.070 47 I CA 1.954 63.250 61.300 -0.007 0.000 1.332 47 I CB -1.766 36.295 38.000 0.103 0.000 1.044 47 I HN 0.371 nan 8.210 nan 0.000 0.402 48 Q N 1.380 121.169 119.800 -0.018 0.000 2.173 48 Q HA -0.273 4.067 4.340 0.000 0.000 0.208 48 Q C 2.270 178.211 176.000 -0.099 0.000 0.989 48 Q CA 2.331 58.112 55.803 -0.036 0.000 0.872 48 Q CB -0.187 28.549 28.738 -0.002 0.000 0.909 48 Q HN 0.404 nan 8.270 nan 0.000 0.420 49 K N -0.956 119.339 120.400 -0.174 0.000 1.985 49 K HA -0.190 4.130 4.320 0.000 0.000 0.210 49 K C 1.751 178.109 176.600 -0.403 0.000 1.047 49 K CA 1.652 57.740 56.287 -0.333 0.000 0.932 49 K CB -0.117 32.081 32.500 -0.504 0.000 0.716 49 K HN 0.502 nan 8.250 nan 0.000 0.439 50 H N -0.455 118.466 119.070 -0.247 0.000 2.563 50 H HA 0.050 4.606 4.556 0.000 0.000 0.264 50 H C 0.144 175.374 175.328 -0.164 0.000 0.957 50 H CA -0.155 55.748 56.048 -0.241 0.000 1.173 50 H CB 0.148 29.667 29.762 -0.405 0.000 1.420 50 H HN 0.099 nan 8.280 nan 0.000 0.551 51 L N 2.544 123.737 121.223 -0.049 0.000 2.455 51 L HA 0.008 4.348 4.340 0.000 0.000 0.272 51 L C 0.392 177.248 176.870 -0.025 0.000 1.174 51 L CA 0.225 55.047 54.840 -0.030 0.000 0.869 51 L CB 0.238 42.281 42.059 -0.027 0.000 1.130 51 L HN 0.221 nan 8.230 nan 0.000 0.474 52 N N 1.826 120.517 118.700 -0.014 0.000 2.740 52 N HA -0.224 4.516 4.740 0.000 0.000 0.248 52 N C -0.552 174.951 175.510 -0.012 0.000 1.062 52 N CA 1.316 54.359 53.050 -0.011 0.000 0.704 52 N CB -1.042 37.438 38.487 -0.012 0.000 0.968 52 N HN 0.830 nan 8.380 nan 0.000 0.547 53 K N 0.000 120.395 120.400 -0.008 0.000 0.000 53 K HA 0.000 4.320 4.320 0.000 0.000 0.000 53 K CA 0.000 56.283 56.287 -0.006 0.000 0.000 53 K CB 0.000 32.499 32.500 -0.001 0.000 0.000 53 K HN 0.000 nan 8.250 nan 0.000 0.000