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_C DATA FIRST_RESID 1 DATA SEQUENCE MVIATDDLEV ACPKCERAGX 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 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 V N 1.116 121.023 119.914 -0.012 0.000 3.592 2 V HA 0.227 4.346 4.120 -0.000 0.000 0.272 2 V C 1.124 177.211 176.094 -0.013 0.000 1.228 2 V CA 0.538 62.831 62.300 -0.012 0.000 1.173 2 V CB -1.072 30.743 31.823 -0.014 0.000 0.873 2 V HN 0.465 nan 8.190 nan 0.000 0.476 3 I N 1.294 121.856 120.570 -0.013 0.000 2.354 3 I HA 0.776 4.945 4.170 -0.000 0.000 0.286 3 I C 0.360 176.469 176.117 -0.012 0.000 1.007 3 I CA -0.507 60.784 61.300 -0.014 0.000 1.167 3 I CB 0.955 38.945 38.000 -0.017 0.000 1.320 3 I HN 0.125 nan 8.210 nan 0.000 0.458 4 A N 4.738 127.550 122.820 -0.012 0.000 2.239 4 A HA 0.492 4.812 4.320 -0.000 0.000 0.303 4 A C 1.023 178.598 177.584 -0.015 0.000 1.114 4 A CA -0.215 51.815 52.037 -0.012 0.000 0.871 4 A CB 0.592 19.586 19.000 -0.010 0.000 1.201 4 A HN 0.744 nan 8.150 nan 0.000 0.506 5 T N 0.095 114.641 114.554 -0.014 0.000 2.904 5 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 5 T C 0.981 175.669 174.700 -0.020 0.000 1.059 5 T CA 1.878 63.967 62.100 -0.018 0.000 1.137 5 T CB -0.392 68.466 68.868 -0.016 0.000 0.879 5 T HN 0.659 nan 8.240 nan 0.000 0.467 6 D N 1.663 122.054 120.400 -0.015 0.000 2.221 6 D HA -0.089 4.551 4.640 -0.000 0.000 0.204 6 D C 1.569 177.859 176.300 -0.016 0.000 0.982 6 D CA 0.874 54.865 54.000 -0.014 0.000 0.857 6 D CB -0.275 40.519 40.800 -0.010 0.000 0.934 6 D HN 0.384 nan 8.370 nan 0.000 0.475 7 D N -0.730 119.660 120.400 -0.017 0.000 2.363 7 D HA 0.029 4.669 4.640 -0.000 0.000 0.220 7 D C 1.748 178.032 176.300 -0.026 0.000 0.994 7 D CA 0.279 54.269 54.000 -0.017 0.000 0.890 7 D CB 0.374 41.165 40.800 -0.015 0.000 0.906 7 D HN 0.292 nan 8.370 nan 0.000 0.530 8 L N -0.361 120.841 121.223 -0.035 0.000 2.624 8 L HA 0.233 4.573 4.340 -0.000 0.000 0.222 8 L C -0.014 176.810 176.870 -0.078 0.000 1.046 8 L CA 0.263 55.069 54.840 -0.057 0.000 0.872 8 L CB 0.741 42.769 42.059 -0.052 0.000 1.190 8 L HN -0.228 nan 8.230 nan 0.000 0.487 9 E N 0.098 120.264 120.200 -0.056 0.000 2.281 9 E HA 0.455 4.805 4.350 -0.000 0.000 0.266 9 E C -1.390 175.190 176.600 -0.033 0.000 0.893 9 E CA -0.300 56.066 56.400 -0.056 0.000 0.798 9 E CB 3.209 32.877 29.700 -0.054 0.000 1.245 9 E HN -0.233 nan 8.360 nan 0.000 0.410 10 V N 1.834 121.732 119.914 -0.026 0.000 2.667 10 V HA 0.606 4.726 4.120 -0.000 0.000 0.308 10 V C 0.118 176.207 176.094 -0.009 0.000 1.048 10 V CA -0.687 61.605 62.300 -0.013 0.000 0.928 10 V CB 1.810 33.630 31.823 -0.006 0.000 1.004 10 V HN 0.861 nan 8.190 nan 0.000 0.444 11 A N 2.798 125.615 122.820 -0.006 0.000 2.498 11 A HA 0.206 4.526 4.320 -0.000 0.000 0.239 11 A C 0.390 177.975 177.584 0.002 0.000 1.068 11 A CA 0.081 52.116 52.037 -0.003 0.000 0.766 11 A CB 0.028 19.027 19.000 -0.002 0.000 1.003 11 A HN 1.058 nan 8.150 nan 0.000 0.497 12 C N 5.554 124.856 119.300 0.004 0.000 2.627 12 C HA 0.370 4.830 4.460 -0.000 0.000 0.404 12 C C -0.454 174.540 174.990 0.007 0.000 1.340 12 C CA -1.194 57.828 59.018 0.008 0.000 1.758 12 C CB -0.164 27.581 27.740 0.009 0.000 2.501 12 C HN 0.735 nan 8.230 nan 0.000 0.588 13 P HA -0.122 nan 4.420 nan 0.000 0.225 13 P C 1.172 178.476 177.300 0.006 0.000 1.148 13 P CA 1.346 64.450 63.100 0.006 0.000 0.779 13 P CB 0.122 31.826 31.700 0.007 0.000 0.780 14 K N 0.281 120.685 120.400 0.007 0.000 2.078 14 K HA -0.022 4.297 4.320 -0.000 0.000 0.203 14 K C 1.180 177.783 176.600 0.006 0.000 1.043 14 K CA 1.400 57.691 56.287 0.007 0.000 0.960 14 K CB -0.010 32.494 32.500 0.008 0.000 0.761 14 K HN 0.208 nan 8.250 nan 0.000 0.448 15 C N 1.991 121.295 119.300 0.006 0.000 2.352 15 C HA 0.402 4.862 4.460 -0.000 0.000 0.321 15 C C -0.449 174.543 174.990 0.004 0.000 1.407 15 C CA -0.984 58.037 59.018 0.005 0.000 1.783 15 C CB -1.452 26.291 27.740 0.006 0.000 2.698 15 C HN 0.311 nan 8.230 nan 0.000 0.555 16 E N 1.535 121.737 120.200 0.003 0.000 0.826 16 E HA -0.260 4.089 4.350 -0.000 0.000 0.235 16 E C 0.917 177.518 176.600 0.001 0.000 0.504 16 E CA 0.549 56.950 56.400 0.002 0.000 0.724 16 E CB -0.398 29.303 29.700 0.002 0.000 0.943 16 E HN 0.695 nan 8.360 nan 0.000 0.270 17 R N -0.943 119.558 120.500 0.001 0.000 3.954 17 R HA -0.338 4.001 4.340 -0.000 0.000 0.422 17 R C 0.856 177.156 176.300 0.000 0.000 1.091 17 R CA 1.272 57.372 56.100 -0.000 0.000 1.168 17 R CB -1.568 28.731 30.300 -0.002 0.000 1.752 17 R HN 0.540 nan 8.270 nan 0.000 0.547 18 A N -1.173 121.648 122.820 0.002 0.000 1.896 18 A HA 0.561 4.881 4.320 -0.000 0.000 0.213 18 A C 1.144 178.729 177.584 0.003 0.000 1.306 18 A CA 0.996 53.034 52.037 0.002 0.000 0.626 18 A CB -0.302 18.700 19.000 0.002 0.000 0.994 18 A HN 0.435 nan 8.150 nan 0.000 0.475 27 P HA 0.046 nan 4.420 nan 0.000 0.219 27 P C 1.448 178.758 177.300 0.015 0.000 1.150 27 P CA 2.013 65.120 63.100 0.012 0.000 0.814 27 P CB 0.137 31.843 31.700 0.010 0.000 0.787 28 A N -0.055 122.774 122.820 0.015 0.000 1.933 28 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 28 A C 2.226 179.825 177.584 0.025 0.000 1.175 28 A CA 2.031 54.079 52.037 0.018 0.000 0.628 28 A CB -1.648 17.361 19.000 0.016 0.000 0.814 28 A HN 0.457 nan 8.150 nan 0.000 0.444 29 C N -2.474 116.840 119.300 0.024 0.000 3.070 29 C HA 0.497 4.957 4.460 -0.000 0.000 0.280 29 C C 1.332 176.341 174.990 0.031 0.000 1.264 29 C CA 0.350 59.386 59.018 0.029 0.000 1.690 29 C CB -0.757 26.995 27.740 0.021 0.000 2.049 29 C HN 1.527 nan 8.230 nan 0.000 0.636 30 S N 0.013 115.729 115.700 0.026 0.000 3.749 30 S HA 0.013 4.483 4.470 -0.000 0.000 0.348 30 S C 1.215 175.828 174.600 0.021 0.000 1.045 30 S CA 1.288 59.503 58.200 0.024 0.000 1.051 30 S CB -2.350 60.869 63.200 0.031 0.000 0.898 30 S HN 2.726 nan 8.310 nan 0.000 0.472 31 G N 0.647 109.457 108.800 0.016 0.000 2.184 31 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.264 31 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.264 31 G C 0.909 175.816 174.900 0.011 0.000 0.975 31 G CA 0.861 45.969 45.100 0.012 0.000 0.642 31 G HN 0.713 nan 8.290 nan 0.000 0.536 32 K N -0.013 120.396 120.400 0.014 0.000 2.001 32 K HA 0.068 4.388 4.320 -0.000 0.000 0.208 32 K C 2.437 179.039 176.600 0.004 0.000 1.048 32 K CA 1.754 58.047 56.287 0.009 0.000 0.932 32 K CB -0.657 31.851 32.500 0.012 0.000 0.715 32 K HN 1.422 nan 8.250 nan 0.000 0.437 33 G N 0.472 109.276 108.800 0.006 0.000 2.304 33 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.252 33 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.252 33 G C 0.263 175.163 174.900 0.000 0.000 1.014 33 G CA 0.566 45.668 45.100 0.003 0.000 0.619 33 G HN 0.243 nan 8.290 nan 0.000 0.525 34 V N -0.460 119.452 119.914 -0.003 0.000 2.326 34 V HA 0.763 4.883 4.120 -0.000 0.000 0.281 34 V C 0.479 176.567 176.094 -0.011 0.000 1.015 34 V CA -1.507 60.786 62.300 -0.012 0.000 0.823 34 V CB 1.428 33.237 31.823 -0.024 0.000 1.009 34 V HN 0.237 nan 8.190 nan 0.000 0.436 35 I N 5.472 126.042 120.570 -0.002 0.000 2.598 35 I HA 0.151 4.321 4.170 -0.000 0.000 0.284 35 I C 0.405 176.507 176.117 -0.026 0.000 1.140 35 I CA 0.556 61.863 61.300 0.012 0.000 1.420 35 I CB 0.633 38.650 38.000 0.028 0.000 1.387 35 I HN 0.521 nan 8.210 nan 0.000 0.553 36 L N 6.386 127.569 121.223 -0.067 0.000 2.371 36 L HA 0.310 4.650 4.340 -0.000 0.000 0.272 36 L C 0.836 177.656 176.870 -0.083 0.000 1.124 36 L CA -0.622 54.090 54.840 -0.213 0.000 0.816 36 L CB 0.427 42.087 42.059 -0.664 0.000 1.129 36 L HN 0.658 nan 8.230 nan 0.000 0.448 37 T N -0.753 113.756 114.554 -0.075 0.000 2.788 37 T HA 0.341 4.690 4.350 -0.000 0.000 0.280 37 T C 1.230 175.976 174.700 0.077 0.000 0.984 37 T CA -0.187 61.921 62.100 0.012 0.000 0.972 37 T CB 1.404 70.269 68.868 -0.005 0.000 1.039 37 T HN 0.632 nan 8.240 nan 0.000 0.530 38 A N 0.308 123.192 122.820 0.107 0.000 1.883 38 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 38 A C 2.399 180.044 177.584 0.101 0.000 1.186 38 A CA 2.138 54.257 52.037 0.136 0.000 0.624 38 A CB -1.367 17.681 19.000 0.080 0.000 0.822 38 A HN 0.889 nan 8.150 nan 0.000 0.444 39 Q N 0.050 119.876 119.800 0.044 0.000 2.112 39 Q HA -0.094 4.245 4.340 -0.000 0.000 0.206 39 Q C 1.891 177.895 176.000 0.006 0.000 0.987 39 Q CA 2.406 58.219 55.803 0.017 0.000 0.858 39 Q CB -1.118 27.619 28.738 -0.002 0.000 0.905 39 Q HN 0.519 nan 8.270 nan 0.000 0.420 40 G N -1.015 107.767 108.800 -0.031 0.000 2.480 40 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 40 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 40 G C 1.128 175.974 174.900 -0.090 0.000 1.200 40 G CA 0.995 46.029 45.100 -0.110 0.000 0.782 40 G HN 0.500 nan 8.290 nan 0.000 0.554 41 Y N 1.051 121.363 120.300 0.021 0.000 2.128 41 Y HA -0.166 4.384 4.550 0.000 0.000 0.284 41 Y C 3.452 179.376 175.900 0.041 0.000 1.154 41 Y CA 1.533 59.651 58.100 0.029 0.000 1.149 41 Y CB -0.624 37.850 38.460 0.023 0.000 0.976 41 Y HN 0.141 nan 8.280 nan 0.000 0.505 42 T N 0.894 115.558 114.554 0.182 0.000 2.620 42 T HA -0.269 4.081 4.350 -0.000 0.000 0.267 42 T C 1.895 176.665 174.700 0.117 0.000 1.044 42 T CA 1.582 63.748 62.100 0.110 0.000 1.161 42 T CB -0.561 68.334 68.868 0.045 0.000 0.862 42 T HN 0.155 nan 8.240 nan 0.000 0.438 43 L N 0.080 121.356 121.223 0.089 0.000 1.994 43 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 43 L C 2.499 179.476 176.870 0.179 0.000 1.071 43 L CA 1.562 56.474 54.840 0.121 0.000 0.745 43 L CB -1.135 40.960 42.059 0.060 0.000 0.892 43 L HN 0.275 nan 8.230 nan 0.000 0.431 44 L N 0.179 121.475 121.223 0.122 0.000 2.017 44 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 44 L C 2.216 179.171 176.870 0.142 0.000 1.073 44 L CA 1.765 56.670 54.840 0.109 0.000 0.745 44 L CB -0.772 41.330 42.059 0.071 0.000 0.894 44 L HN 0.258 nan 8.230 nan 0.000 0.432 45 D N -1.278 119.232 120.400 0.184 0.000 2.117 45 D HA -0.250 4.390 4.640 -0.000 0.000 0.197 45 D C 2.020 178.428 176.300 0.179 0.000 0.987 45 D CA 1.369 55.470 54.000 0.168 0.000 0.829 45 D CB -0.380 40.518 40.800 0.163 0.000 0.961 45 D HN 0.368 nan 8.370 nan 0.000 0.460 46 F N 1.318 121.293 119.950 0.042 0.000 2.102 46 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 46 F C 1.985 177.788 175.800 0.004 0.000 1.105 46 F CA 1.045 59.040 58.000 -0.009 0.000 1.239 46 F CB -0.107 38.852 39.000 -0.068 0.000 0.991 46 F HN -0.167 nan 8.300 nan 0.000 0.474 47 I N 0.683 121.201 120.570 -0.087 0.000 2.252 47 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 47 I C 2.478 178.539 176.117 -0.093 0.000 1.102 47 I CA 1.458 62.651 61.300 -0.178 0.000 1.385 47 I CB -1.545 36.446 38.000 -0.016 0.000 1.064 47 I HN 0.364 nan 8.210 nan 0.000 0.414 48 Q N 0.944 120.739 119.800 -0.009 0.000 2.124 48 Q HA -0.263 4.077 4.340 -0.000 0.000 0.202 48 Q C 2.207 178.211 176.000 0.007 0.000 0.977 48 Q CA 1.839 57.647 55.803 0.009 0.000 0.850 48 Q CB -0.010 28.751 28.738 0.038 0.000 0.901 48 Q HN 0.343 nan 8.270 nan 0.000 0.429 49 K N -1.214 119.209 120.400 0.039 0.000 2.288 49 K HA -0.132 4.188 4.320 -0.000 0.000 0.201 49 K C 1.170 177.758 176.600 -0.021 0.000 1.048 49 K CA 1.248 57.569 56.287 0.056 0.000 0.956 49 K CB 0.141 32.738 32.500 0.163 0.000 0.746 49 K HN 0.422 nan 8.250 nan 0.000 0.461 50 H N -1.188 117.761 119.070 -0.201 0.000 3.058 50 H HA 0.064 4.619 4.556 -0.000 0.000 0.258 50 H C -0.247 174.982 175.328 -0.165 0.000 1.015 50 H CA -0.514 55.404 56.048 -0.216 0.000 1.210 50 H CB 0.583 30.115 29.762 -0.384 0.000 1.481 50 H HN 0.065 nan 8.280 nan 0.000 0.492 51 L N 3.301 124.503 121.223 -0.036 0.000 2.601 51 L HA -0.030 4.309 4.340 -0.000 0.000 0.277 51 L C 0.074 176.925 176.870 -0.032 0.000 1.219 51 L CA 0.230 55.047 54.840 -0.038 0.000 0.915 51 L CB -0.209 41.830 42.059 -0.033 0.000 1.160 51 L HN 0.289 nan 8.230 nan 0.000 0.494 52 N N 0.000 118.685 118.700 -0.026 0.000 1.763 52 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 52 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 52 N CB 0.000 38.475 38.487 -0.019 0.000 1.341 52 N HN 0.000 nan 8.380 nan 0.000 0.667