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_I 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 V N 4.754 124.669 119.914 0.002 0.000 2.358 2 V HA 0.168 4.288 4.120 -0.000 0.000 0.246 2 V C 0.687 176.782 176.094 0.002 0.000 1.047 2 V CA 2.145 64.446 62.300 0.001 0.000 1.035 2 V CB 0.001 31.823 31.823 -0.001 0.000 0.658 2 V HN 0.729 nan 8.190 nan 0.000 0.452 3 I N 0.452 121.024 120.570 0.004 0.000 2.447 3 I HA 0.770 4.940 4.170 -0.000 0.000 0.287 3 I C -0.359 175.762 176.117 0.007 0.000 1.023 3 I CA -0.479 60.824 61.300 0.006 0.000 1.083 3 I CB 1.319 39.323 38.000 0.007 0.000 1.245 3 I HN 0.225 nan 8.210 nan 0.000 0.434 4 A N 4.497 127.322 122.820 0.007 0.000 2.288 4 A HA 0.572 4.892 4.320 -0.000 0.000 0.328 4 A C 0.936 178.525 177.584 0.008 0.000 1.123 4 A CA -0.289 51.753 52.037 0.007 0.000 0.861 4 A CB 1.076 20.080 19.000 0.006 0.000 1.272 4 A HN 0.805 nan 8.150 nan 0.000 0.490 5 T N 0.159 114.717 114.554 0.007 0.000 2.788 5 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 5 T C 1.043 175.748 174.700 0.008 0.000 1.044 5 T CA 1.980 64.084 62.100 0.006 0.000 1.139 5 T CB -0.348 68.522 68.868 0.004 0.000 0.867 5 T HN 0.664 nan 8.240 nan 0.000 0.454 6 D N 1.244 121.649 120.400 0.008 0.000 2.228 6 D HA -0.097 4.543 4.640 -0.000 0.000 0.203 6 D C 1.747 178.055 176.300 0.014 0.000 0.988 6 D CA 0.834 54.840 54.000 0.010 0.000 0.864 6 D CB -0.282 40.524 40.800 0.009 0.000 0.928 6 D HN 0.357 nan 8.370 nan 0.000 0.469 7 D N -0.890 119.518 120.400 0.014 0.000 2.323 7 D HA 0.028 4.668 4.640 -0.000 0.000 0.209 7 D C 1.970 178.285 176.300 0.024 0.000 0.973 7 D CA 0.252 54.262 54.000 0.018 0.000 0.874 7 D CB 0.497 41.306 40.800 0.014 0.000 0.930 7 D HN 0.301 nan 8.370 nan 0.000 0.521 8 L N -0.176 121.060 121.223 0.021 0.000 2.445 8 L HA 0.217 4.557 4.340 -0.000 0.000 0.207 8 L C 0.570 177.453 176.870 0.022 0.000 1.053 8 L CA 0.381 55.235 54.840 0.023 0.000 0.841 8 L CB 0.423 42.489 42.059 0.011 0.000 1.074 8 L HN -0.226 nan 8.230 nan 0.000 0.479 9 E N -0.310 119.899 120.200 0.016 0.000 2.277 9 E HA 0.579 4.929 4.350 -0.000 0.000 0.266 9 E C -1.369 175.242 176.600 0.019 0.000 0.901 9 E CA -0.548 55.860 56.400 0.015 0.000 0.782 9 E CB 3.366 33.068 29.700 0.002 0.000 1.228 9 E HN -0.244 nan 8.360 nan 0.000 0.424 10 V N 1.415 121.343 119.914 0.023 0.000 2.638 10 V HA 0.458 4.578 4.120 -0.000 0.000 0.306 10 V C -0.351 175.754 176.094 0.018 0.000 1.052 10 V CA -0.981 61.332 62.300 0.021 0.000 0.885 10 V CB 1.788 33.627 31.823 0.025 0.000 0.999 10 V HN 0.872 nan 8.190 nan 0.000 0.424 11 A N 2.811 125.639 122.820 0.013 0.000 2.546 11 A HA 0.164 4.484 4.320 -0.000 0.000 0.243 11 A C 0.551 178.143 177.584 0.013 0.000 1.063 11 A CA 0.281 52.325 52.037 0.011 0.000 0.757 11 A CB -0.152 18.853 19.000 0.009 0.000 0.991 11 A HN 1.246 nan 8.150 nan 0.000 0.503 12 C N 6.806 126.114 119.300 0.013 0.000 2.657 12 C HA 0.331 4.791 4.460 -0.000 0.000 0.404 12 C C -0.297 174.700 174.990 0.012 0.000 1.369 12 C CA -1.175 57.852 59.018 0.015 0.000 1.665 12 C CB -0.261 27.488 27.740 0.015 0.000 2.453 12 C HN 0.765 nan 8.230 nan 0.000 0.599 13 P HA -0.154 nan 4.420 nan 0.000 0.219 13 P C 1.316 178.621 177.300 0.008 0.000 1.146 13 P CA 1.494 64.599 63.100 0.009 0.000 0.808 13 P CB 0.126 31.832 31.700 0.009 0.000 0.779 14 K N 0.582 120.987 120.400 0.009 0.000 2.031 14 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 14 K C 1.839 178.443 176.600 0.007 0.000 1.049 14 K CA 1.887 58.179 56.287 0.008 0.000 0.939 14 K CB -0.469 32.036 32.500 0.008 0.000 0.717 14 K HN 0.250 nan 8.250 nan 0.000 0.438 15 C N 0.397 119.702 119.300 0.007 0.000 2.855 15 C HA 0.403 4.863 4.460 -0.000 0.000 0.279 15 C C -0.106 174.888 174.990 0.005 0.000 1.270 15 C CA -0.573 58.449 59.018 0.006 0.000 1.702 15 C CB -1.016 26.728 27.740 0.006 0.000 1.949 15 C HN 0.567 nan 8.230 nan 0.000 0.618 16 E N 0.752 120.956 120.200 0.006 0.000 2.403 16 E HA -0.318 4.032 4.350 -0.000 0.000 0.241 16 E C 0.809 177.412 176.600 0.005 0.000 1.201 16 E CA 0.772 57.175 56.400 0.005 0.000 0.721 16 E CB -0.998 28.705 29.700 0.004 0.000 1.245 16 E HN 0.826 nan 8.360 nan 0.000 0.392 17 R N -3.509 116.995 120.500 0.005 0.000 3.728 17 R HA -0.320 4.020 4.340 -0.000 0.000 0.478 17 R C 1.389 177.691 176.300 0.003 0.000 0.932 17 R CA 1.108 57.211 56.100 0.005 0.000 1.317 17 R CB -1.670 28.633 30.300 0.004 0.000 1.987 17 R HN 0.385 nan 8.270 nan 0.000 0.509 18 A N -0.436 122.386 122.820 0.003 0.000 1.854 18 A HA 0.317 4.637 4.320 -0.000 0.000 0.214 18 A C 1.822 179.408 177.584 0.002 0.000 1.192 18 A CA 2.185 54.224 52.037 0.003 0.000 0.611 18 A CB -0.403 18.599 19.000 0.003 0.000 0.832 18 A HN 1.172 nan 8.150 nan 0.000 0.442 19 G N -1.683 107.119 108.800 0.003 0.000 2.194 19 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.236 19 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.236 19 G C -0.041 174.861 174.900 0.003 0.000 0.987 19 G CA 0.420 45.522 45.100 0.003 0.000 0.635 19 G HN 0.630 nan 8.290 nan 0.000 0.520 20 E N -0.276 119.926 120.200 0.003 0.000 2.317 20 E HA 0.597 4.947 4.350 -0.000 0.000 0.270 20 E C -0.699 175.903 176.600 0.003 0.000 0.885 20 E CA -1.050 55.352 56.400 0.003 0.000 0.760 20 E CB 1.761 31.462 29.700 0.002 0.000 1.227 20 E HN 0.076 nan 8.360 nan 0.000 0.434 21 I N 2.736 123.308 120.570 0.003 0.000 2.412 21 I HA 0.147 4.317 4.170 -0.000 0.000 0.279 21 I C 0.024 176.142 176.117 0.003 0.000 1.063 21 I CA 0.067 61.369 61.300 0.003 0.000 1.193 21 I CB -0.048 37.954 38.000 0.004 0.000 1.370 21 I HN 0.831 nan 8.210 nan 0.000 0.479 22 E N 3.950 124.151 120.200 0.002 0.000 2.586 22 E HA -0.273 4.077 4.350 -0.000 0.000 0.259 22 E C 1.142 177.743 176.600 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 -0.913 107.888 108.800 0.002 0.000 2.799 23 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.200 23 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.200 23 G C 0.372 175.273 174.900 0.002 0.000 1.206 23 G CA 0.021 45.121 45.100 0.001 0.000 0.827 23 G HN 0.681 nan 8.290 nan 0.000 0.511 24 T N 2.428 116.983 114.554 0.002 0.000 2.907 24 T HA 0.578 4.928 4.350 -0.000 0.000 0.298 24 T C -2.257 172.445 174.700 0.003 0.000 1.017 24 T CA -0.964 61.138 62.100 0.002 0.000 1.118 24 T CB 1.836 70.705 68.868 0.002 0.000 0.948 24 T HN 0.391 nan 8.240 nan 0.000 0.531 25 P HA 0.105 nan 4.420 nan 0.000 0.268 25 P C 0.601 177.904 177.300 0.004 0.000 1.204 25 P CA -0.677 62.425 63.100 0.003 0.000 0.768 25 P CB 0.164 31.866 31.700 0.003 0.000 0.842 26 C N 6.464 125.767 119.300 0.005 0.000 2.611 26 C HA 0.102 4.562 4.460 -0.000 0.000 0.416 26 C C -0.913 174.082 174.990 0.008 0.000 1.366 26 C CA -1.008 58.014 59.018 0.007 0.000 1.761 26 C CB -0.848 26.897 27.740 0.007 0.000 2.619 26 C HN 0.487 nan 8.230 nan 0.000 0.606 27 P HA 0.030 nan 4.420 nan 0.000 0.213 27 P C 1.646 178.954 177.300 0.013 0.000 1.169 27 P CA 2.540 65.646 63.100 0.010 0.000 0.885 27 P CB -0.186 31.520 31.700 0.008 0.000 0.779 28 A N 0.364 123.192 122.820 0.014 0.000 1.859 28 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 28 A C 2.518 180.116 177.584 0.023 0.000 1.198 28 A CA 2.633 54.680 52.037 0.017 0.000 0.629 28 A CB -1.959 17.050 19.000 0.015 0.000 0.830 28 A HN 0.463 nan 8.150 nan 0.000 0.446 29 C N -2.548 116.764 119.300 0.021 0.000 2.481 29 C HA 0.405 4.865 4.460 -0.000 0.000 0.275 29 C C 1.189 176.192 174.990 0.022 0.000 1.419 29 C CA 0.190 59.222 59.018 0.024 0.000 1.773 29 C CB -1.234 26.517 27.740 0.017 0.000 1.862 29 C HN 0.867 nan 8.230 nan 0.000 0.530 30 S N 0.380 116.090 115.700 0.018 0.000 3.791 30 S HA 0.057 4.527 4.470 -0.000 0.000 0.393 30 S C 1.142 175.748 174.600 0.009 0.000 0.936 30 S CA 1.164 59.373 58.200 0.014 0.000 1.234 30 S CB -2.002 61.210 63.200 0.019 0.000 0.891 30 S HN 2.370 nan 8.310 nan 0.000 0.519 31 G N 0.464 109.268 108.800 0.007 0.000 2.175 31 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.265 31 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.265 31 G C 0.828 175.728 174.900 0.001 0.000 0.979 31 G CA 0.957 46.059 45.100 0.004 0.000 0.663 31 G HN 0.549 nan 8.290 nan 0.000 0.533 32 K N -0.083 120.319 120.400 0.002 0.000 2.314 32 K HA 0.226 4.546 4.320 -0.000 0.000 0.198 32 K C 2.291 178.891 176.600 -0.001 0.000 1.045 32 K CA 1.349 57.634 56.287 -0.002 0.000 0.988 32 K CB -0.331 32.165 32.500 -0.006 0.000 0.783 32 K HN 1.286 nan 8.250 nan 0.000 0.484 33 G N 0.954 109.757 108.800 0.004 0.000 2.302 33 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.263 33 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.263 33 G C 0.229 175.133 174.900 0.006 0.000 0.995 33 G CA 0.808 45.910 45.100 0.005 0.000 0.622 33 G HN 0.164 nan 8.290 nan 0.000 0.538 34 V N 0.258 120.176 119.914 0.006 0.000 2.789 34 V HA 0.783 4.903 4.120 -0.000 0.000 0.311 34 V C 0.195 176.298 176.094 0.016 0.000 1.073 34 V CA -1.240 61.065 62.300 0.009 0.000 0.921 34 V CB 2.050 33.874 31.823 0.002 0.000 1.009 34 V HN 0.327 nan 8.190 nan 0.000 0.426 35 I N 3.455 124.043 120.570 0.030 0.000 2.525 35 I HA 0.513 4.683 4.170 -0.000 0.000 0.301 35 I C -0.494 175.665 176.117 0.070 0.000 0.992 35 I CA -0.660 60.674 61.300 0.056 0.000 1.162 35 I CB 1.743 39.781 38.000 0.063 0.000 1.332 35 I HN 0.372 nan 8.210 nan 0.000 0.458 36 L N 3.755 125.054 121.223 0.126 0.000 2.325 36 L HA 0.438 4.778 4.340 -0.000 0.000 0.279 36 L C 0.597 177.613 176.870 0.242 0.000 1.054 36 L CA -0.676 54.245 54.840 0.134 0.000 0.804 36 L CB 1.417 43.445 42.059 -0.052 0.000 1.200 36 L HN 0.682 nan 8.230 nan 0.000 0.436 37 T N -1.058 113.595 114.554 0.165 0.000 2.788 37 T HA 0.326 4.676 4.350 -0.000 0.000 0.287 37 T C 1.261 176.087 174.700 0.210 0.000 1.007 37 T CA -0.125 62.060 62.100 0.142 0.000 1.005 37 T CB 1.505 70.421 68.868 0.081 0.000 1.012 37 T HN 0.650 nan 8.240 nan 0.000 0.530 38 A N 0.493 123.382 122.820 0.116 0.000 1.892 38 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 38 A C 2.407 180.068 177.584 0.129 0.000 1.188 38 A CA 2.284 54.378 52.037 0.094 0.000 0.631 38 A CB -1.387 17.628 19.000 0.025 0.000 0.822 38 A HN 0.941 nan 8.150 nan 0.000 0.447 39 Q N -0.227 119.627 119.800 0.090 0.000 2.135 39 Q HA -0.079 4.261 4.340 -0.000 0.000 0.204 39 Q C 1.917 177.971 176.000 0.089 0.000 0.981 39 Q CA 2.318 58.164 55.803 0.071 0.000 0.856 39 Q CB -0.940 27.824 28.738 0.044 0.000 0.902 39 Q HN 0.530 nan 8.270 nan 0.000 0.425 40 G N -1.064 107.799 108.800 0.105 0.000 2.433 40 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 40 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 40 G C 0.955 175.883 174.900 0.047 0.000 1.186 40 G CA 0.952 46.087 45.100 0.058 0.000 0.779 40 G HN 0.441 nan 8.290 nan 0.000 0.543 41 Y N 1.270 121.586 120.300 0.028 0.000 2.097 41 Y HA -0.152 4.398 4.550 0.000 0.000 0.282 41 Y C 3.414 179.344 175.900 0.051 0.000 1.152 41 Y CA 1.819 59.940 58.100 0.034 0.000 1.136 41 Y CB -0.874 37.601 38.460 0.024 0.000 0.975 41 Y HN 0.134 nan 8.280 nan 0.000 0.498 42 T N 0.600 115.280 114.554 0.209 0.000 2.649 42 T HA -0.287 4.063 4.350 -0.000 0.000 0.268 42 T C 2.025 176.816 174.700 0.152 0.000 1.036 42 T CA 1.906 64.089 62.100 0.140 0.000 1.157 42 T CB -0.727 68.188 68.868 0.078 0.000 0.861 42 T HN 0.222 nan 8.240 nan 0.000 0.445 43 L N -0.240 121.060 121.223 0.129 0.000 2.023 43 L HA 0.021 4.361 4.340 -0.000 0.000 0.205 43 L C 2.387 179.365 176.870 0.181 0.000 1.073 43 L CA 0.816 55.757 54.840 0.168 0.000 0.745 43 L CB -0.383 41.738 42.059 0.103 0.000 0.900 43 L HN 0.209 nan 8.230 nan 0.000 0.435 44 L N -0.314 120.957 121.223 0.080 0.000 2.012 44 L HA -0.284 4.056 4.340 -0.000 0.000 0.210 44 L C 2.112 179.008 176.870 0.044 0.000 1.073 44 L CA 1.994 56.846 54.840 0.019 0.000 0.748 44 L CB -0.749 41.255 42.059 -0.092 0.000 0.891 44 L HN 0.272 nan 8.230 nan 0.000 0.431 45 D N -0.859 119.595 120.400 0.089 0.000 2.092 45 D HA -0.258 4.382 4.640 -0.000 0.000 0.193 45 D C 2.023 178.387 176.300 0.106 0.000 0.994 45 D CA 1.821 55.879 54.000 0.098 0.000 0.828 45 D CB -0.401 40.487 40.800 0.146 0.000 0.963 45 D HN 0.420 nan 8.370 nan 0.000 0.450 46 F N 2.141 122.114 119.950 0.039 0.000 2.043 46 F HA -0.250 4.277 4.527 -0.000 0.000 0.297 46 F C 2.187 178.036 175.800 0.082 0.000 1.121 46 F CA 1.360 59.405 58.000 0.076 0.000 1.199 46 F CB -0.393 38.666 39.000 0.098 0.000 0.968 46 F HN -0.143 nan 8.300 nan 0.000 0.478 47 I N 0.408 120.915 120.570 -0.104 0.000 2.113 47 I HA -0.309 3.861 4.170 -0.000 0.000 0.238 47 I C 2.452 178.461 176.117 -0.179 0.000 1.070 47 I CA 1.813 62.984 61.300 -0.215 0.000 1.332 47 I CB -1.759 36.220 38.000 -0.035 0.000 1.044 47 I HN 0.295 nan 8.210 nan 0.000 0.402 48 Q N 1.530 121.269 119.800 -0.101 0.000 2.173 48 Q HA -0.277 4.063 4.340 -0.000 0.000 0.208 48 Q C 2.199 178.118 176.000 -0.136 0.000 0.989 48 Q CA 2.492 58.240 55.803 -0.092 0.000 0.872 48 Q CB -0.266 28.438 28.738 -0.057 0.000 0.909 48 Q HN 0.480 nan 8.270 nan 0.000 0.420 49 K N -1.399 118.878 120.400 -0.206 0.000 2.001 49 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 49 K C 1.699 178.073 176.600 -0.378 0.000 1.048 49 K CA 1.671 57.764 56.287 -0.323 0.000 0.932 49 K CB -0.170 32.056 32.500 -0.457 0.000 0.715 49 K HN 0.413 nan 8.250 nan 0.000 0.437 50 H N -0.320 118.599 119.070 -0.253 0.000 2.563 50 H HA 0.105 4.661 4.556 -0.000 0.000 0.264 50 H C 0.147 175.365 175.328 -0.183 0.000 0.957 50 H CA -0.066 55.839 56.048 -0.239 0.000 1.173 50 H CB 0.070 29.604 29.762 -0.379 0.000 1.420 50 H HN 0.166 nan 8.280 nan 0.000 0.551 51 L N 1.930 123.103 121.223 -0.083 0.000 2.453 51 L HA -0.009 4.331 4.340 -0.000 0.000 0.272 51 L C 0.093 176.939 176.870 -0.041 0.000 1.182 51 L CA 0.205 55.008 54.840 -0.062 0.000 0.858 51 L CB 0.329 42.348 42.059 -0.068 0.000 1.120 51 L HN 0.179 nan 8.230 nan 0.000 0.474 52 N N 1.998 120.682 118.700 -0.027 0.000 2.754 52 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 52 N C -1.122 174.379 175.510 -0.014 0.000 1.093 52 N CA 0.899 53.937 53.050 -0.019 0.000 0.699 52 N CB -0.690 37.784 38.487 -0.021 0.000 1.016 52 N HN 0.488 nan 8.380 nan 0.000 0.552 53 K N 0.000 120.396 120.400 -0.006 0.000 0.000 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 53 K CA 0.000 56.289 56.287 0.003 0.000 0.000 53 K CB 0.000 32.512 32.500 0.020 0.000 0.000 53 K HN 0.000 nan 8.250 nan 0.000 0.000