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_J 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 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 V N 0.925 120.836 119.914 -0.007 0.000 2.453 2 V HA 0.136 4.256 4.120 -0.000 0.000 0.247 2 V C 0.966 177.055 176.094 -0.008 0.000 1.048 2 V CA 1.092 63.388 62.300 -0.008 0.000 1.049 2 V CB -0.431 31.386 31.823 -0.010 0.000 0.672 2 V HN 0.708 nan 8.190 nan 0.000 0.457 3 I N 0.382 120.947 120.570 -0.008 0.000 2.418 3 I HA 0.662 4.832 4.170 -0.000 0.000 0.287 3 I C -0.068 176.044 176.117 -0.008 0.000 1.008 3 I CA -0.385 60.910 61.300 -0.009 0.000 1.104 3 I CB 1.615 39.609 38.000 -0.010 0.000 1.264 3 I HN 0.158 nan 8.210 nan 0.000 0.438 4 A N 4.105 126.920 122.820 -0.008 0.000 2.288 4 A HA 0.552 4.872 4.320 -0.000 0.000 0.328 4 A C 1.017 178.594 177.584 -0.011 0.000 1.123 4 A CA -0.350 51.682 52.037 -0.008 0.000 0.861 4 A CB 0.896 19.891 19.000 -0.008 0.000 1.272 4 A HN 0.724 nan 8.150 nan 0.000 0.490 5 T N 0.352 114.899 114.554 -0.011 0.000 2.720 5 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 5 T C 1.118 175.807 174.700 -0.018 0.000 1.037 5 T CA 2.456 64.548 62.100 -0.015 0.000 1.144 5 T CB -0.522 68.338 68.868 -0.013 0.000 0.864 5 T HN 0.759 nan 8.240 nan 0.000 0.444 6 D N 1.030 121.421 120.400 -0.015 0.000 2.203 6 D HA -0.109 4.530 4.640 -0.000 0.000 0.199 6 D C 1.682 177.972 176.300 -0.017 0.000 0.997 6 D CA 0.969 54.959 54.000 -0.015 0.000 0.863 6 D CB -0.147 40.646 40.800 -0.011 0.000 0.928 6 D HN 0.348 nan 8.370 nan 0.000 0.458 7 D N -0.877 119.514 120.400 -0.016 0.000 2.355 7 D HA 0.053 4.692 4.640 -0.000 0.000 0.218 7 D C 1.745 178.032 176.300 -0.022 0.000 1.004 7 D CA 0.332 54.323 54.000 -0.015 0.000 0.880 7 D CB 0.480 41.273 40.800 -0.011 0.000 0.911 7 D HN 0.302 nan 8.370 nan 0.000 0.528 8 L N -0.318 120.887 121.223 -0.030 0.000 2.526 8 L HA 0.239 4.579 4.340 -0.000 0.000 0.210 8 L C 0.754 177.583 176.870 -0.069 0.000 1.048 8 L CA 0.283 55.096 54.840 -0.045 0.000 0.852 8 L CB 0.472 42.509 42.059 -0.037 0.000 1.128 8 L HN -0.246 nan 8.230 nan 0.000 0.482 9 E N -0.248 119.919 120.200 -0.055 0.000 2.299 9 E HA 0.606 4.956 4.350 -0.000 0.000 0.265 9 E C -1.408 175.166 176.600 -0.044 0.000 0.911 9 E CA -0.613 55.751 56.400 -0.061 0.000 0.789 9 E CB 3.381 33.050 29.700 -0.051 0.000 1.246 9 E HN -0.249 nan 8.360 nan 0.000 0.427 10 V N 1.301 121.189 119.914 -0.043 0.000 2.686 10 V HA 0.425 4.545 4.120 -0.000 0.000 0.306 10 V C -0.398 175.681 176.094 -0.025 0.000 1.065 10 V CA -0.957 61.326 62.300 -0.028 0.000 0.894 10 V CB 1.748 33.558 31.823 -0.023 0.000 1.004 10 V HN 0.859 nan 8.190 nan 0.000 0.424 11 A N 2.792 125.601 122.820 -0.019 0.000 2.546 11 A HA 0.199 4.519 4.320 -0.000 0.000 0.243 11 A C 0.576 178.153 177.584 -0.013 0.000 1.063 11 A CA 0.251 52.279 52.037 -0.015 0.000 0.757 11 A CB -0.075 18.918 19.000 -0.012 0.000 0.991 11 A HN 1.295 nan 8.150 nan 0.000 0.503 12 C N 6.659 125.952 119.300 -0.012 0.000 2.657 12 C HA 0.313 4.773 4.460 -0.000 0.000 0.404 12 C C -0.334 174.653 174.990 -0.005 0.000 1.369 12 C CA -1.073 57.940 59.018 -0.008 0.000 1.665 12 C CB -0.301 27.435 27.740 -0.006 0.000 2.453 12 C HN 0.748 nan 8.230 nan 0.000 0.599 13 P HA -0.119 nan 4.420 nan 0.000 0.222 13 P C 1.331 178.631 177.300 -0.001 0.000 1.147 13 P CA 1.411 64.509 63.100 -0.002 0.000 0.790 13 P CB 0.095 31.794 31.700 -0.001 0.000 0.780 14 K N 0.148 120.547 120.400 -0.000 0.000 2.007 14 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 14 K C 1.869 178.469 176.600 -0.000 0.000 1.047 14 K CA 1.847 58.134 56.287 0.000 0.000 0.937 14 K CB -0.247 32.254 32.500 0.002 0.000 0.718 14 K HN 0.246 nan 8.250 nan 0.000 0.438 15 C N 0.289 119.588 119.300 -0.001 0.000 2.855 15 C HA 0.363 4.823 4.460 -0.000 0.000 0.279 15 C C -0.113 174.876 174.990 -0.002 0.000 1.270 15 C CA -0.555 58.462 59.018 -0.001 0.000 1.702 15 C CB -0.933 26.806 27.740 -0.001 0.000 1.949 15 C HN 0.505 nan 8.230 nan 0.000 0.618 16 E N 0.817 121.015 120.200 -0.003 0.000 2.403 16 E HA -0.317 4.032 4.350 -0.000 0.000 0.241 16 E C 0.823 177.420 176.600 -0.005 0.000 1.201 16 E CA 0.757 57.155 56.400 -0.004 0.000 0.721 16 E CB -1.062 28.637 29.700 -0.003 0.000 1.245 16 E HN 0.833 nan 8.360 nan 0.000 0.392 17 R N -3.238 117.259 120.500 -0.006 0.000 3.728 17 R HA -0.336 4.004 4.340 -0.000 0.000 0.478 17 R C 1.388 177.684 176.300 -0.006 0.000 0.932 17 R CA 1.150 57.246 56.100 -0.007 0.000 1.317 17 R CB -1.672 28.623 30.300 -0.008 0.000 1.987 17 R HN 0.394 nan 8.270 nan 0.000 0.509 18 A N -0.355 122.462 122.820 -0.004 0.000 1.872 18 A HA 0.278 4.598 4.320 -0.000 0.000 0.214 18 A C 1.819 179.402 177.584 -0.003 0.000 1.187 18 A CA 2.257 54.292 52.037 -0.003 0.000 0.614 18 A CB -0.429 18.570 19.000 -0.002 0.000 0.826 18 A HN 1.214 nan 8.150 nan 0.000 0.442 19 G N -1.673 107.125 108.800 -0.003 0.000 2.195 19 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.246 19 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.246 19 G C -0.027 174.873 174.900 -0.000 0.000 0.984 19 G CA 0.466 45.565 45.100 -0.002 0.000 0.633 19 G HN 0.635 nan 8.290 nan 0.000 0.525 20 E N -0.304 119.896 120.200 -0.000 0.000 2.317 20 E HA 0.590 4.940 4.350 -0.000 0.000 0.270 20 E C -0.645 175.955 176.600 0.000 0.000 0.885 20 E CA -1.041 55.359 56.400 0.000 0.000 0.760 20 E CB 1.682 31.382 29.700 0.000 0.000 1.227 20 E HN 0.076 nan 8.360 nan 0.000 0.434 21 I N 2.881 123.452 120.570 0.001 0.000 2.412 21 I HA 0.147 4.317 4.170 -0.000 0.000 0.279 21 I C 0.083 176.201 176.117 0.001 0.000 1.063 21 I CA 0.127 61.427 61.300 0.001 0.000 1.193 21 I CB -0.032 37.969 38.000 0.001 0.000 1.370 21 I HN 0.839 nan 8.210 nan 0.000 0.479 22 E N 3.955 124.155 120.200 0.000 0.000 2.586 22 E HA -0.276 4.074 4.350 -0.000 0.000 0.259 22 E C 1.138 177.739 176.600 0.001 0.000 1.107 22 E CA 0.640 57.040 56.400 0.000 0.000 0.754 22 E CB -1.018 28.682 29.700 0.001 0.000 1.335 22 E HN 1.109 nan 8.360 nan 0.000 0.411 23 G N -1.068 107.732 108.800 0.001 0.000 2.799 23 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.200 23 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.200 23 G C 0.340 175.240 174.900 0.001 0.000 1.206 23 G CA -0.075 45.025 45.100 0.001 0.000 0.827 23 G HN 0.501 nan 8.290 nan 0.000 0.511 24 T N 2.874 117.428 114.554 0.001 0.000 2.907 24 T HA 0.565 4.915 4.350 -0.000 0.000 0.298 24 T C -2.393 172.308 174.700 0.002 0.000 1.017 24 T CA -1.019 61.081 62.100 0.001 0.000 1.118 24 T CB 1.862 70.731 68.868 0.002 0.000 0.948 24 T HN 0.390 nan 8.240 nan 0.000 0.531 25 P HA 0.094 nan 4.420 nan 0.000 0.267 25 P C 0.369 177.671 177.300 0.003 0.000 1.205 25 P CA -0.637 62.464 63.100 0.002 0.000 0.765 25 P CB 0.200 31.901 31.700 0.003 0.000 0.828 26 C N 7.257 126.559 119.300 0.003 0.000 2.642 26 C HA 0.085 4.545 4.460 -0.000 0.000 0.420 26 C C -0.403 174.590 174.990 0.005 0.000 1.349 26 C CA -1.248 57.772 59.018 0.003 0.000 1.821 26 C CB -0.636 27.105 27.740 0.002 0.000 2.637 26 C HN 0.535 nan 8.230 nan 0.000 0.605 27 P HA -0.041 nan 4.420 nan 0.000 0.213 27 P C 1.500 178.806 177.300 0.009 0.000 1.169 27 P CA 2.699 65.803 63.100 0.007 0.000 0.885 27 P CB -0.173 31.530 31.700 0.006 0.000 0.779 28 A N 0.784 123.609 122.820 0.008 0.000 1.869 28 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 28 A C 2.624 180.215 177.584 0.011 0.000 1.203 28 A CA 2.832 54.875 52.037 0.010 0.000 0.638 28 A CB -1.931 17.073 19.000 0.007 0.000 0.831 28 A HN 0.496 nan 8.150 nan 0.000 0.450 29 C N -2.887 116.417 119.300 0.007 0.000 2.514 29 C HA 0.449 4.909 4.460 -0.000 0.000 0.271 29 C C 1.201 176.196 174.990 0.010 0.000 1.399 29 C CA 0.068 59.090 59.018 0.006 0.000 1.765 29 C CB -1.163 26.576 27.740 -0.001 0.000 1.893 29 C HN 0.794 nan 8.230 nan 0.000 0.531 30 S N 0.522 116.228 115.700 0.011 0.000 3.791 30 S HA 0.066 4.536 4.470 -0.000 0.000 0.393 30 S C 1.179 175.785 174.600 0.009 0.000 0.936 30 S CA 1.205 59.412 58.200 0.012 0.000 1.234 30 S CB -1.904 61.307 63.200 0.018 0.000 0.891 30 S HN 2.321 nan 8.310 nan 0.000 0.519 31 G N 0.419 109.222 108.800 0.005 0.000 2.175 31 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.265 31 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.265 31 G C 0.842 175.742 174.900 0.001 0.000 0.979 31 G CA 0.945 46.047 45.100 0.003 0.000 0.663 31 G HN 0.548 nan 8.290 nan 0.000 0.533 32 K N -0.141 120.258 120.400 -0.001 0.000 2.262 32 K HA 0.220 4.540 4.320 -0.000 0.000 0.200 32 K C 2.326 178.920 176.600 -0.010 0.000 1.049 32 K CA 1.432 57.715 56.287 -0.006 0.000 0.979 32 K CB -0.364 32.130 32.500 -0.009 0.000 0.773 32 K HN 1.286 nan 8.250 nan 0.000 0.474 33 G N 1.087 109.882 108.800 -0.008 0.000 2.328 33 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.256 33 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.256 33 G C 0.302 175.193 174.900 -0.014 0.000 1.014 33 G CA 0.815 45.910 45.100 -0.010 0.000 0.620 33 G HN 0.266 nan 8.290 nan 0.000 0.530 34 V N -1.446 118.455 119.914 -0.021 0.000 2.823 34 V HA 0.871 4.990 4.120 -0.000 0.000 0.312 34 V C 0.054 176.123 176.094 -0.040 0.000 1.072 34 V CA -1.668 60.613 62.300 -0.031 0.000 0.937 34 V CB 2.023 33.823 31.823 -0.038 0.000 1.013 34 V HN 0.409 nan 8.190 nan 0.000 0.430 35 I N 3.267 123.811 120.570 -0.044 0.000 2.493 35 I HA 0.525 4.695 4.170 -0.000 0.000 0.298 35 I C -0.240 175.816 176.117 -0.101 0.000 0.998 35 I CA -0.598 60.667 61.300 -0.058 0.000 1.137 35 I CB 1.735 39.720 38.000 -0.024 0.000 1.310 35 I HN 0.456 nan 8.210 nan 0.000 0.445 36 L N 4.057 125.165 121.223 -0.190 0.000 2.357 36 L HA 0.456 4.796 4.340 -0.000 0.000 0.273 36 L C 0.499 177.253 176.870 -0.193 0.000 1.080 36 L CA -0.661 54.011 54.840 -0.279 0.000 0.803 36 L CB 1.318 43.001 42.059 -0.627 0.000 1.174 36 L HN 0.690 nan 8.230 nan 0.000 0.443 37 T N -0.981 113.497 114.554 -0.126 0.000 2.828 37 T HA 0.279 4.629 4.350 -0.000 0.000 0.290 37 T C 1.235 175.934 174.700 -0.003 0.000 1.019 37 T CA -0.159 61.915 62.100 -0.043 0.000 1.031 37 T CB 1.417 70.269 68.868 -0.026 0.000 1.001 37 T HN 0.659 nan 8.240 nan 0.000 0.531 38 A N 0.393 123.249 122.820 0.061 0.000 1.917 38 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 38 A C 2.381 180.020 177.584 0.091 0.000 1.182 38 A CA 2.128 54.234 52.037 0.114 0.000 0.633 38 A CB -1.219 17.829 19.000 0.080 0.000 0.819 38 A HN 0.864 nan 8.150 nan 0.000 0.448 39 Q N -0.126 119.699 119.800 0.041 0.000 2.135 39 Q HA -0.051 4.288 4.340 -0.000 0.000 0.204 39 Q C 1.924 177.938 176.000 0.024 0.000 0.981 39 Q CA 2.194 58.013 55.803 0.026 0.000 0.856 39 Q CB -1.002 27.740 28.738 0.006 0.000 0.902 39 Q HN 0.519 nan 8.270 nan 0.000 0.425 40 G N -0.918 107.876 108.800 -0.010 0.000 2.480 40 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.216 40 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.216 40 G C 1.155 176.052 174.900 -0.006 0.000 1.200 40 G CA 0.960 46.029 45.100 -0.053 0.000 0.782 40 G HN 0.495 nan 8.290 nan 0.000 0.554 41 Y N 1.226 121.538 120.300 0.021 0.000 2.128 41 Y HA -0.201 4.349 4.550 0.000 0.000 0.284 41 Y C 3.476 179.401 175.900 0.041 0.000 1.154 41 Y CA 1.479 59.595 58.100 0.026 0.000 1.149 41 Y CB -0.459 38.012 38.460 0.019 0.000 0.976 41 Y HN 0.173 nan 8.280 nan 0.000 0.505 42 T N 0.907 115.585 114.554 0.207 0.000 2.649 42 T HA -0.278 4.071 4.350 -0.000 0.000 0.268 42 T C 1.806 176.595 174.700 0.149 0.000 1.036 42 T CA 1.910 64.091 62.100 0.137 0.000 1.157 42 T CB -0.646 68.265 68.868 0.072 0.000 0.861 42 T HN 0.274 nan 8.240 nan 0.000 0.445 43 L N -0.303 120.994 121.223 0.123 0.000 2.068 43 L HA 0.097 4.437 4.340 -0.000 0.000 0.204 43 L C 2.534 179.522 176.870 0.197 0.000 1.076 43 L CA 0.653 55.581 54.840 0.146 0.000 0.753 43 L CB -0.686 41.421 42.059 0.081 0.000 0.910 43 L HN 0.162 nan 8.230 nan 0.000 0.439 44 L N 0.184 121.496 121.223 0.147 0.000 2.012 44 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 44 L C 2.298 179.252 176.870 0.139 0.000 1.073 44 L CA 1.903 56.822 54.840 0.131 0.000 0.748 44 L CB -0.597 41.529 42.059 0.112 0.000 0.891 44 L HN 0.255 nan 8.230 nan 0.000 0.431 45 D N -1.308 119.195 120.400 0.172 0.000 2.097 45 D HA -0.255 4.385 4.640 -0.000 0.000 0.195 45 D C 2.091 178.434 176.300 0.073 0.000 0.989 45 D CA 1.365 55.428 54.000 0.105 0.000 0.827 45 D CB -0.075 40.781 40.800 0.093 0.000 0.966 45 D HN 0.383 nan 8.370 nan 0.000 0.456 46 F N 1.690 121.649 119.950 0.015 0.000 2.046 46 F HA -0.252 4.274 4.527 -0.000 0.000 0.297 46 F C 2.224 178.036 175.800 0.020 0.000 1.123 46 F CA 1.297 59.312 58.000 0.025 0.000 1.199 46 F CB -0.321 38.731 39.000 0.087 0.000 0.972 46 F HN -0.102 nan 8.300 nan 0.000 0.474 47 I N 0.538 121.179 120.570 0.119 0.000 2.099 47 I HA -0.344 3.825 4.170 -0.000 0.000 0.239 47 I C 2.475 178.537 176.117 -0.090 0.000 1.066 47 I CA 1.762 63.071 61.300 0.015 0.000 1.324 47 I CB -1.793 36.272 38.000 0.108 0.000 1.037 47 I HN 0.314 nan 8.210 nan 0.000 0.401 48 Q N 0.739 120.508 119.800 -0.051 0.000 2.152 48 Q HA -0.257 4.083 4.340 -0.000 0.000 0.206 48 Q C 2.293 178.207 176.000 -0.143 0.000 0.985 48 Q CA 2.076 57.839 55.803 -0.066 0.000 0.863 48 Q CB -0.043 28.680 28.738 -0.026 0.000 0.904 48 Q HN 0.374 nan 8.270 nan 0.000 0.422 49 K N -1.176 119.065 120.400 -0.266 0.000 2.001 49 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 49 K C 1.599 177.939 176.600 -0.433 0.000 1.048 49 K CA 1.427 57.466 56.287 -0.414 0.000 0.932 49 K CB 0.064 32.185 32.500 -0.632 0.000 0.715 49 K HN 0.397 nan 8.250 nan 0.000 0.437 50 H N -0.584 118.321 119.070 -0.275 0.000 2.563 50 H HA 0.067 4.622 4.556 -0.000 0.000 0.264 50 H C -0.043 175.189 175.328 -0.160 0.000 0.957 50 H CA -0.126 55.767 56.048 -0.259 0.000 1.173 50 H CB 0.081 29.583 29.762 -0.434 0.000 1.420 50 H HN 0.068 nan 8.280 nan 0.000 0.551 51 L N 2.441 123.637 121.223 -0.045 0.000 2.416 51 L HA 0.037 4.377 4.340 -0.000 0.000 0.272 51 L C 0.287 177.148 176.870 -0.015 0.000 1.161 51 L CA 0.178 55.007 54.840 -0.019 0.000 0.845 51 L CB 0.225 42.273 42.059 -0.017 0.000 1.119 51 L HN 0.223 nan 8.230 nan 0.000 0.464 52 N N 1.638 120.335 118.700 -0.005 0.000 2.758 52 N HA -0.209 4.531 4.740 -0.000 0.000 0.248 52 N C -0.446 175.062 175.510 -0.005 0.000 1.076 52 N CA 0.813 53.861 53.050 -0.004 0.000 0.696 52 N CB -1.005 37.478 38.487 -0.006 0.000 0.979 52 N HN 0.518 nan 8.380 nan 0.000 0.550 53 K N 0.000 120.400 120.400 -0.000 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 32.510 32.500 0.017 0.000 0.000 53 K HN 0.000 nan 8.250 nan 0.000 0.000