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 2zp9_1_D DATA FIRST_RESID 1 DATA SEQUENCE MVIATDDLEV ACPKCERAXX XXXXXCPACS GKGVILTAQG YTLLDFIQKH DATA SEQUENCE LN 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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 V N 1.188 121.100 119.914 -0.003 0.000 2.357 2 V HA -0.107 4.013 4.120 0.000 0.000 0.257 2 V C 0.894 176.985 176.094 -0.004 0.000 1.082 2 V CA 2.663 64.960 62.300 -0.004 0.000 1.078 2 V CB -0.229 31.592 31.823 -0.004 0.000 0.663 2 V HN 0.555 nan 8.190 nan 0.000 0.455 3 I N -1.663 118.905 120.570 -0.003 0.000 2.994 3 I HA 0.699 4.869 4.170 0.000 0.000 0.306 3 I C -0.578 175.537 176.117 -0.004 0.000 1.195 3 I CA -0.215 61.083 61.300 -0.004 0.000 1.001 3 I CB 2.048 40.046 38.000 -0.003 0.000 1.244 3 I HN 0.177 nan 8.210 nan 0.000 0.437 4 A N 2.242 125.059 122.820 -0.005 0.000 2.469 4 A HA 0.562 4.883 4.320 0.000 0.000 0.299 4 A C 0.386 177.964 177.584 -0.009 0.000 1.098 4 A CA -0.325 51.708 52.037 -0.006 0.000 0.737 4 A CB 1.383 20.379 19.000 -0.007 0.000 1.312 4 A HN 0.715 nan 8.150 nan 0.000 0.414 5 T N 0.462 115.011 114.554 -0.009 0.000 2.788 5 T HA -0.128 4.222 4.350 0.000 0.000 0.268 5 T C 1.014 175.702 174.700 -0.019 0.000 1.044 5 T CA 2.287 64.379 62.100 -0.013 0.000 1.139 5 T CB -0.374 68.487 68.868 -0.012 0.000 0.867 5 T HN 0.712 nan 8.240 nan 0.000 0.454 6 D N 1.466 121.857 120.400 -0.016 0.000 2.182 6 D HA -0.095 4.545 4.640 0.000 0.000 0.201 6 D C 1.734 178.021 176.300 -0.020 0.000 0.986 6 D CA 0.914 54.904 54.000 -0.017 0.000 0.847 6 D CB -0.321 40.471 40.800 -0.012 0.000 0.942 6 D HN 0.392 nan 8.370 nan 0.000 0.467 7 D N -0.551 119.838 120.400 -0.018 0.000 2.347 7 D HA 0.008 4.648 4.640 0.000 0.000 0.215 7 D C 1.979 178.262 176.300 -0.028 0.000 0.976 7 D CA 0.259 54.248 54.000 -0.018 0.000 0.884 7 D CB 0.263 41.056 40.800 -0.012 0.000 0.915 7 D HN 0.288 nan 8.370 nan 0.000 0.526 8 L N 0.023 121.225 121.223 -0.034 0.000 2.269 8 L HA 0.127 4.468 4.340 0.000 0.000 0.200 8 L C 0.188 177.008 176.870 -0.083 0.000 1.069 8 L CA 0.601 55.410 54.840 -0.052 0.000 0.804 8 L CB 0.234 42.271 42.059 -0.037 0.000 0.987 8 L HN -0.141 nan 8.230 nan 0.000 0.468 9 E N -0.492 119.668 120.200 -0.066 0.000 2.275 9 E HA 0.504 4.854 4.350 0.000 0.000 0.270 9 E C -1.374 175.197 176.600 -0.050 0.000 0.882 9 E CA -0.632 55.724 56.400 -0.074 0.000 0.758 9 E CB 2.618 32.277 29.700 -0.068 0.000 1.195 9 E HN -0.246 nan 8.360 nan 0.000 0.419 10 V N 1.375 121.260 119.914 -0.049 0.000 2.483 10 V HA 0.602 4.722 4.120 0.000 0.000 0.295 10 V C 0.457 176.535 176.094 -0.026 0.000 1.035 10 V CA -1.033 61.249 62.300 -0.030 0.000 0.896 10 V CB 1.426 33.235 31.823 -0.024 0.000 0.986 10 V HN 0.900 nan 8.190 nan 0.000 0.447 11 A N 2.880 125.689 122.820 -0.018 0.000 2.540 11 A HA 0.136 4.456 4.320 0.000 0.000 0.239 11 A C 0.672 178.250 177.584 -0.010 0.000 1.061 11 A CA 0.090 52.118 52.037 -0.014 0.000 0.758 11 A CB -0.107 18.887 19.000 -0.010 0.000 0.991 11 A HN 1.265 nan 8.150 nan 0.000 0.502 12 C N 6.405 125.700 119.300 -0.008 0.000 2.601 12 C HA 0.228 4.688 4.460 0.000 0.000 0.405 12 C C -0.289 174.701 174.990 -0.001 0.000 1.441 12 C CA -0.880 58.136 59.018 -0.003 0.000 1.555 12 C CB -0.454 27.286 27.740 -0.000 0.000 2.450 12 C HN 0.735 nan 8.230 nan 0.000 0.614 13 P HA -0.130 nan 4.420 nan 0.000 0.223 13 P C 1.205 178.507 177.300 0.003 0.000 1.144 13 P CA 1.452 64.553 63.100 0.002 0.000 0.783 13 P CB 0.115 31.817 31.700 0.004 0.000 0.771 14 K N 0.028 120.430 120.400 0.004 0.000 2.078 14 K HA -0.013 4.307 4.320 0.000 0.000 0.203 14 K C 1.179 177.781 176.600 0.003 0.000 1.043 14 K CA 1.323 57.612 56.287 0.004 0.000 0.960 14 K CB 0.002 32.505 32.500 0.006 0.000 0.761 14 K HN 0.212 nan 8.250 nan 0.000 0.448 15 C N 1.811 121.112 119.300 0.002 0.000 2.361 15 C HA 0.405 4.865 4.460 0.000 0.000 0.336 15 C C -0.500 174.490 174.990 0.000 0.000 1.406 15 C CA -1.025 57.994 59.018 0.001 0.000 1.763 15 C CB -1.455 26.286 27.740 0.002 0.000 2.761 15 C HN 0.292 nan 8.230 nan 0.000 0.566 16 E N 1.622 121.821 120.200 -0.000 0.000 1.976 16 E HA -0.244 4.106 4.350 0.000 0.000 0.297 16 E C 1.032 177.631 176.600 -0.002 0.000 0.595 16 E CA 0.532 56.931 56.400 -0.002 0.000 1.082 16 E CB -0.091 29.609 29.700 -0.001 0.000 0.708 16 E HN 0.680 nan 8.360 nan 0.000 0.384 17 R N -0.627 119.871 120.500 -0.004 0.000 3.702 17 R HA -0.308 4.032 4.340 0.000 0.000 0.318 17 R C 0.365 176.663 176.300 -0.003 0.000 0.704 17 R CA 1.841 57.939 56.100 -0.004 0.000 1.693 17 R CB -1.478 28.820 30.300 -0.004 0.000 1.795 17 R HN 0.557 nan 8.270 nan 0.000 0.489 27 P HA 0.053 nan 4.420 nan 0.000 0.219 27 P C 1.484 178.793 177.300 0.014 0.000 1.150 27 P CA 2.012 65.119 63.100 0.011 0.000 0.814 27 P CB 0.134 31.840 31.700 0.009 0.000 0.787 28 A N -0.013 122.815 122.820 0.013 0.000 1.933 28 A HA -0.213 4.108 4.320 0.000 0.000 0.218 28 A C 2.241 179.838 177.584 0.021 0.000 1.175 28 A CA 2.018 54.065 52.037 0.017 0.000 0.628 28 A CB -1.630 17.378 19.000 0.014 0.000 0.814 28 A HN 0.462 nan 8.150 nan 0.000 0.444 29 C N -3.880 115.430 119.300 0.017 0.000 3.183 29 C HA 0.550 5.010 4.460 0.000 0.000 0.285 29 C C 1.069 176.071 174.990 0.020 0.000 1.313 29 C CA 0.178 59.207 59.018 0.018 0.000 1.711 29 C CB -0.774 26.972 27.740 0.009 0.000 2.135 29 C HN 0.654 nan 8.230 nan 0.000 0.651 30 S N 0.737 116.448 115.700 0.018 0.000 3.682 30 S HA 0.005 4.475 4.470 0.000 0.000 0.354 30 S C 1.317 175.925 174.600 0.013 0.000 1.034 30 S CA 1.406 59.617 58.200 0.017 0.000 1.084 30 S CB -1.905 61.309 63.200 0.023 0.000 0.903 30 S HN 2.372 nan 8.310 nan 0.000 0.470 31 G N -0.061 108.745 108.800 0.010 0.000 2.179 31 G HA2 -0.373 3.587 3.960 0.000 0.000 0.260 31 G HA3 -0.373 3.587 3.960 0.000 0.000 0.260 31 G C 0.945 175.848 174.900 0.005 0.000 0.977 31 G CA 0.855 45.959 45.100 0.007 0.000 0.641 31 G HN 0.498 nan 8.290 nan 0.000 0.533 32 K N 0.022 120.425 120.400 0.006 0.000 1.973 32 K HA 0.096 4.416 4.320 0.000 0.000 0.212 32 K C 2.295 178.894 176.600 -0.002 0.000 1.047 32 K CA 2.170 58.458 56.287 0.001 0.000 0.937 32 K CB -0.798 31.701 32.500 -0.001 0.000 0.721 32 K HN 1.506 nan 8.250 nan 0.000 0.440 33 G N -0.791 108.007 108.800 -0.003 0.000 2.184 33 G HA2 -0.194 3.766 3.960 0.000 0.000 0.206 33 G HA3 -0.194 3.766 3.960 0.000 0.000 0.206 33 G C -0.163 174.732 174.900 -0.009 0.000 0.995 33 G CA 0.109 45.206 45.100 -0.004 0.000 0.651 33 G HN 0.138 nan 8.290 nan 0.000 0.511 34 V N 1.425 121.331 119.914 -0.013 0.000 2.538 34 V HA 0.526 4.646 4.120 0.000 0.000 0.265 34 V C 0.849 176.925 176.094 -0.030 0.000 0.977 34 V CA -1.052 61.235 62.300 -0.021 0.000 0.852 34 V CB 0.698 32.505 31.823 -0.026 0.000 1.058 34 V HN 0.312 nan 8.190 nan 0.000 0.462 35 I N 2.795 123.343 120.570 -0.037 0.000 3.624 35 I HA 0.052 4.222 4.170 0.000 0.000 0.226 35 I C 0.271 176.315 176.117 -0.122 0.000 1.359 35 I CA 0.779 62.048 61.300 -0.050 0.000 1.076 35 I CB 0.268 38.257 38.000 -0.020 0.000 1.508 35 I HN 0.366 nan 8.210 nan 0.000 0.814 36 L N 0.576 121.683 121.223 -0.193 0.000 2.401 36 L HA 0.431 4.771 4.340 0.000 0.000 0.266 36 L C -0.163 176.503 176.870 -0.340 0.000 0.991 36 L CA -0.873 53.749 54.840 -0.363 0.000 0.818 36 L CB 2.020 43.642 42.059 -0.729 0.000 1.321 36 L HN 0.679 nan 8.230 nan 0.000 0.413 37 T N -1.223 113.187 114.554 -0.240 0.000 2.816 37 T HA 0.355 4.706 4.350 0.000 0.000 0.282 37 T C 1.216 175.873 174.700 -0.071 0.000 0.993 37 T CA -0.024 62.012 62.100 -0.107 0.000 0.994 37 T CB 1.520 70.354 68.868 -0.056 0.000 1.025 37 T HN 0.653 nan 8.240 nan 0.000 0.529 38 A N 0.411 123.286 122.820 0.092 0.000 1.883 38 A HA -0.167 4.153 4.320 0.000 0.000 0.217 38 A C 2.387 180.053 177.584 0.136 0.000 1.186 38 A CA 2.122 54.282 52.037 0.204 0.000 0.624 38 A CB -1.319 17.759 19.000 0.130 0.000 0.822 38 A HN 0.887 nan 8.150 nan 0.000 0.444 39 Q N 0.070 119.903 119.800 0.055 0.000 2.152 39 Q HA -0.071 4.269 4.340 0.000 0.000 0.206 39 Q C 1.866 177.879 176.000 0.022 0.000 0.985 39 Q CA 2.342 58.165 55.803 0.032 0.000 0.863 39 Q CB -1.083 27.660 28.738 0.009 0.000 0.904 39 Q HN 0.509 nan 8.270 nan 0.000 0.422 40 G N -0.862 107.917 108.800 -0.035 0.000 2.453 40 G HA2 -0.285 3.675 3.960 0.000 0.000 0.215 40 G HA3 -0.285 3.675 3.960 0.000 0.000 0.215 40 G C 1.080 175.963 174.900 -0.028 0.000 1.201 40 G CA 0.999 46.047 45.100 -0.086 0.000 0.784 40 G HN 0.509 nan 8.290 nan 0.000 0.545 41 Y N 1.090 121.408 120.300 0.030 0.000 2.097 41 Y HA -0.187 4.363 4.550 0.000 0.000 0.282 41 Y C 3.442 179.375 175.900 0.054 0.000 1.152 41 Y CA 1.504 59.626 58.100 0.037 0.000 1.136 41 Y CB -0.817 37.660 38.460 0.029 0.000 0.975 41 Y HN 0.132 nan 8.280 nan 0.000 0.498 42 T N 0.946 115.635 114.554 0.225 0.000 2.594 42 T HA -0.310 4.041 4.350 0.000 0.000 0.266 42 T C 1.928 176.725 174.700 0.162 0.000 1.070 42 T CA 1.875 64.063 62.100 0.147 0.000 1.166 42 T CB -0.768 68.150 68.868 0.084 0.000 0.862 42 T HN 0.274 nan 8.240 nan 0.000 0.436 43 L N -0.077 121.228 121.223 0.137 0.000 2.005 43 L HA -0.051 4.289 4.340 0.000 0.000 0.207 43 L C 2.464 179.463 176.870 0.215 0.000 1.072 43 L CA 1.056 55.999 54.840 0.172 0.000 0.744 43 L CB -0.375 41.747 42.059 0.105 0.000 0.895 43 L HN 0.233 nan 8.230 nan 0.000 0.433 44 L N -0.081 121.233 121.223 0.152 0.000 2.012 44 L HA -0.279 4.061 4.340 0.000 0.000 0.210 44 L C 2.105 179.058 176.870 0.140 0.000 1.073 44 L CA 2.006 56.922 54.840 0.127 0.000 0.748 44 L CB -0.857 41.265 42.059 0.104 0.000 0.891 44 L HN 0.276 nan 8.230 nan 0.000 0.431 45 D N -0.872 119.631 120.400 0.172 0.000 2.123 45 D HA -0.256 4.384 4.640 0.000 0.000 0.196 45 D C 2.046 178.449 176.300 0.172 0.000 0.992 45 D CA 1.681 55.768 54.000 0.145 0.000 0.833 45 D CB -0.383 40.502 40.800 0.142 0.000 0.954 45 D HN 0.438 nan 8.370 nan 0.000 0.455 46 F N 1.871 121.878 119.950 0.094 0.000 2.102 46 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 46 F C 2.086 177.996 175.800 0.183 0.000 1.105 46 F CA 1.062 59.153 58.000 0.151 0.000 1.239 46 F CB -0.161 38.909 39.000 0.117 0.000 0.991 46 F HN -0.169 nan 8.300 nan 0.000 0.474 47 I N 0.394 120.948 120.570 -0.026 0.000 2.202 47 I HA -0.248 3.923 4.170 0.000 0.000 0.242 47 I C 2.378 178.431 176.117 -0.106 0.000 1.091 47 I CA 1.470 62.685 61.300 -0.143 0.000 1.368 47 I CB -1.767 36.235 38.000 0.003 0.000 1.058 47 I HN 0.269 nan 8.210 nan 0.000 0.410 48 Q N 1.975 121.751 119.800 -0.039 0.000 2.096 48 Q HA -0.244 4.097 4.340 0.000 0.000 0.204 48 Q C 2.212 178.158 176.000 -0.089 0.000 0.982 48 Q CA 2.060 57.839 55.803 -0.040 0.000 0.850 48 Q CB -0.325 28.411 28.738 -0.004 0.000 0.901 48 Q HN 0.409 nan 8.270 nan 0.000 0.422 49 K N -1.721 118.598 120.400 -0.135 0.000 2.288 49 K HA -0.131 4.189 4.320 0.000 0.000 0.201 49 K C 1.122 177.470 176.600 -0.420 0.000 1.048 49 K CA 1.130 57.262 56.287 -0.259 0.000 0.956 49 K CB 0.100 32.430 32.500 -0.282 0.000 0.746 49 K HN 0.424 nan 8.250 nan 0.000 0.461 50 H N -0.960 117.982 119.070 -0.213 0.000 3.058 50 H HA 0.140 4.696 4.556 0.001 0.000 0.258 50 H C 0.015 175.240 175.328 -0.172 0.000 1.015 50 H CA -0.279 55.632 56.048 -0.229 0.000 1.210 50 H CB 0.474 29.980 29.762 -0.426 0.000 1.481 50 H HN 0.075 nan 8.280 nan 0.000 0.492 51 L N 2.523 123.713 121.223 -0.054 0.000 2.490 51 L HA -0.061 4.279 4.340 0.000 0.000 0.274 51 L C 0.001 176.853 176.870 -0.029 0.000 1.201 51 L CA 0.380 55.194 54.840 -0.044 0.000 0.869 51 L CB 0.196 42.229 42.059 -0.044 0.000 1.123 51 L HN 0.360 nan 8.230 nan 0.000 0.484 52 N N 0.000 118.688 118.700 -0.020 0.000 1.763 52 N HA 0.000 4.740 4.740 0.000 0.000 0.220 52 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 52 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 52 N HN 0.000 nan 8.380 nan 0.000 0.667