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 1z0j_1_B DATA FIRST_RESID 734 DATA SEQUENCE IEEELLLQQI DNIKAYIFDA KQCGRLDEVE VLTENLRELK HTLAKQKGGT DATA SEQUENCE D 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 734 I HA 0.000 nan 4.170 nan 0.000 0.288 734 I C 0.000 176.120 176.117 0.005 0.000 1.063 734 I CA 0.000 61.304 61.300 0.008 0.000 1.566 734 I CB 0.000 38.006 38.000 0.011 0.000 1.214 735 E N 4.429 124.632 120.200 0.005 0.000 2.694 735 E HA -0.048 4.302 4.350 0.001 0.000 0.250 735 E C 0.884 177.486 176.600 0.004 0.000 0.963 735 E CA 0.788 57.191 56.400 0.004 0.000 0.949 735 E CB 0.488 30.191 29.700 0.004 0.000 0.911 735 E HN 0.835 nan 8.360 nan 0.000 0.500 736 E N 1.238 121.440 120.200 0.002 0.000 2.085 736 E HA -0.270 4.081 4.350 0.001 0.000 0.194 736 E C 1.875 178.477 176.600 0.003 0.000 0.994 736 E CA 1.725 58.126 56.400 0.002 0.000 0.801 736 E CB 0.123 29.823 29.700 -0.001 0.000 0.743 736 E HN 0.708 nan 8.360 nan 0.000 0.453 737 E N 0.389 120.591 120.200 0.003 0.000 2.153 737 E HA -0.152 4.198 4.350 0.001 0.000 0.194 737 E C 1.958 178.561 176.600 0.006 0.000 0.988 737 E CA 1.012 57.415 56.400 0.004 0.000 0.811 737 E CB -0.186 29.516 29.700 0.003 0.000 0.746 737 E HN 0.352 nan 8.360 nan 0.000 0.466 738 L N -0.225 121.002 121.223 0.007 0.000 2.093 738 L HA -0.112 4.228 4.340 0.001 0.000 0.208 738 L C 2.352 179.230 176.870 0.014 0.000 1.085 738 L CA 0.560 55.406 54.840 0.010 0.000 0.755 738 L CB -0.507 41.558 42.059 0.010 0.000 0.904 738 L HN 0.244 nan 8.230 nan 0.000 0.435 739 L N 0.076 121.307 121.223 0.013 0.000 2.056 739 L HA -0.161 4.179 4.340 0.001 0.000 0.207 739 L C 2.320 179.200 176.870 0.016 0.000 1.078 739 L CA 1.682 56.532 54.840 0.015 0.000 0.749 739 L CB -0.449 41.617 42.059 0.013 0.000 0.901 739 L HN 0.094 nan 8.230 nan 0.000 0.433 740 L N -0.741 120.490 121.223 0.012 0.000 2.083 740 L HA -0.247 4.094 4.340 0.001 0.000 0.209 740 L C 3.018 179.895 176.870 0.013 0.000 1.083 740 L CA 1.602 56.448 54.840 0.011 0.000 0.752 740 L CB -1.195 40.868 42.059 0.007 0.000 0.899 740 L HN 0.481 nan 8.230 nan 0.000 0.433 741 Q N -0.082 119.725 119.800 0.013 0.000 2.119 741 Q HA -0.280 4.060 4.340 0.001 0.000 0.201 741 Q C 2.035 178.048 176.000 0.021 0.000 0.972 741 Q CA 1.790 57.600 55.803 0.013 0.000 0.847 741 Q CB -0.748 27.997 28.738 0.010 0.000 0.903 741 Q HN 0.490 nan 8.270 nan 0.000 0.433 742 Q N -0.117 119.699 119.800 0.028 0.000 2.119 742 Q HA 0.034 4.374 4.340 0.001 0.000 0.201 742 Q C 1.882 177.911 176.000 0.049 0.000 0.972 742 Q CA 1.462 57.291 55.803 0.043 0.000 0.847 742 Q CB -0.320 28.443 28.738 0.041 0.000 0.903 742 Q HN 0.763 nan 8.270 nan 0.000 0.433 743 I N 0.611 121.203 120.570 0.037 0.000 2.163 743 I HA -0.304 3.866 4.170 0.001 0.000 0.243 743 I C 1.492 177.631 176.117 0.036 0.000 1.085 743 I CA 1.548 62.870 61.300 0.037 0.000 1.347 743 I CB -0.316 37.700 38.000 0.027 0.000 1.044 743 I HN 0.217 nan 8.210 nan 0.000 0.408 744 D N 0.422 120.837 120.400 0.025 0.000 2.144 744 D HA -0.190 4.450 4.640 0.001 0.000 0.199 744 D C 1.869 178.177 176.300 0.013 0.000 0.984 744 D CA 1.129 55.138 54.000 0.014 0.000 0.834 744 D CB -0.485 40.317 40.800 0.004 0.000 0.955 744 D HN 0.251 nan 8.370 nan 0.000 0.465 745 N N 0.375 119.090 118.700 0.025 0.000 2.084 745 N HA -0.116 4.625 4.740 0.001 0.000 0.190 745 N C 1.632 177.204 175.510 0.103 0.000 1.030 745 N CA 0.724 53.790 53.050 0.027 0.000 0.849 745 N CB -0.127 38.398 38.487 0.062 0.000 1.012 745 N HN 0.012 nan 8.380 nan 0.000 0.423 746 I N 0.992 121.656 120.570 0.157 0.000 2.286 746 I HA -0.189 3.982 4.170 0.001 0.000 0.248 746 I C 1.957 178.161 176.117 0.144 0.000 1.115 746 I CA 1.093 62.517 61.300 0.207 0.000 1.392 746 I CB -0.921 37.151 38.000 0.120 0.000 1.065 746 I HN 0.249 nan 8.210 nan 0.000 0.418 747 K N 0.824 121.270 120.400 0.077 0.000 2.103 747 K HA -0.134 4.187 4.320 0.001 0.000 0.207 747 K C 2.201 178.820 176.600 0.032 0.000 1.048 747 K CA 1.519 57.834 56.287 0.047 0.000 0.930 747 K CB -0.127 32.389 32.500 0.026 0.000 0.716 747 K HN 0.305 nan 8.250 nan 0.000 0.444 748 A N 0.390 123.209 122.820 -0.001 0.000 1.898 748 A HA -0.144 4.176 4.320 0.001 0.000 0.216 748 A C 1.870 179.414 177.584 -0.067 0.000 1.181 748 A CA 1.097 53.093 52.037 -0.067 0.000 0.620 748 A CB -0.709 18.203 19.000 -0.146 0.000 0.819 748 A HN 0.292 nan 8.150 nan 0.000 0.442 749 Y N -0.158 120.144 120.300 0.002 0.000 2.224 749 Y HA -0.164 4.386 4.550 -0.000 0.000 0.289 749 Y C 2.238 178.140 175.900 0.002 0.000 1.146 749 Y CA 1.369 59.470 58.100 0.002 0.000 1.182 749 Y CB -0.225 38.236 38.460 0.002 0.000 0.983 749 Y HN 0.227 nan 8.280 nan 0.000 0.524 750 I N -1.215 119.450 120.570 0.160 0.000 2.202 750 I HA -0.324 3.847 4.170 0.001 0.000 0.242 750 I C 2.871 179.023 176.117 0.058 0.000 1.091 750 I CA 1.489 62.843 61.300 0.089 0.000 1.368 750 I CB -0.976 37.063 38.000 0.064 0.000 1.058 750 I HN 0.297 nan 8.210 nan 0.000 0.410 751 F N 1.126 121.100 119.950 0.040 0.000 2.154 751 F HA -0.323 4.204 4.527 0.001 0.000 0.301 751 F C 2.418 178.230 175.800 0.020 0.000 1.087 751 F CA 2.543 60.555 58.000 0.020 0.000 1.274 751 F CB -1.873 37.128 39.000 0.003 0.000 1.009 751 F HN 0.373 nan 8.300 nan 0.000 0.485 752 D N -0.441 119.976 120.400 0.028 0.000 2.162 752 D HA 0.219 4.859 4.640 0.001 0.000 0.203 752 D C 2.264 178.591 176.300 0.046 0.000 0.967 752 D CA 1.373 55.391 54.000 0.030 0.000 0.840 752 D CB -0.851 39.965 40.800 0.026 0.000 0.972 752 D HN 0.825 nan 8.370 nan 0.000 0.482 753 A N -0.072 122.788 122.820 0.065 0.000 2.066 753 A HA 0.040 4.360 4.320 0.001 0.000 0.218 753 A C 2.127 179.732 177.584 0.034 0.000 1.157 753 A CA 1.595 53.664 52.037 0.054 0.000 0.670 753 A CB -0.187 18.850 19.000 0.061 0.000 0.804 753 A HN 0.372 nan 8.150 nan 0.000 0.453 754 K N -1.098 119.321 120.400 0.031 0.000 2.116 754 K HA -0.049 4.272 4.320 0.001 0.000 0.203 754 K C 2.704 179.314 176.600 0.017 0.000 1.052 754 K CA 1.141 57.441 56.287 0.021 0.000 0.952 754 K CB -0.153 32.358 32.500 0.019 0.000 0.729 754 K HN 0.553 nan 8.250 nan 0.000 0.446 755 Q N 0.716 120.526 119.800 0.017 0.000 2.224 755 Q HA -0.060 4.280 4.340 0.001 0.000 0.203 755 Q C 1.652 177.659 176.000 0.013 0.000 0.970 755 Q CA 1.668 57.479 55.803 0.012 0.000 0.865 755 Q CB -1.470 27.274 28.738 0.010 0.000 0.922 755 Q HN 0.634 nan 8.270 nan 0.000 0.445 756 C N -1.266 118.044 119.300 0.017 0.000 2.425 756 C HA 0.804 5.264 4.460 0.001 0.000 0.330 756 C C 2.209 177.207 174.990 0.014 0.000 2.590 756 C CA 0.361 59.389 59.018 0.016 0.000 1.822 756 C CB 0.267 28.020 27.740 0.021 0.000 1.989 756 C HN 0.583 nan 8.230 nan 0.000 0.437 757 G N -1.318 107.490 108.800 0.013 0.000 3.228 757 G HA2 0.496 4.456 3.960 0.001 0.000 0.245 757 G HA3 0.496 4.456 3.960 0.001 0.000 0.245 757 G C 0.872 175.778 174.900 0.010 0.000 1.051 757 G CA 1.097 46.203 45.100 0.010 0.000 0.809 757 G HN 1.311 nan 8.290 nan 0.000 0.531 758 R N 0.541 121.048 120.500 0.012 0.000 2.441 758 R HA 0.666 5.006 4.340 0.001 0.000 0.300 758 R C 1.460 177.765 176.300 0.009 0.000 1.284 758 R CA 0.517 56.623 56.100 0.009 0.000 1.069 758 R CB -1.116 29.191 30.300 0.011 0.000 1.087 758 R HN 0.704 nan 8.270 nan 0.000 0.519 759 L N 1.101 122.327 121.223 0.006 0.000 2.072 759 L HA -0.081 4.260 4.340 0.001 0.000 0.205 759 L C 2.288 179.159 176.870 0.002 0.000 1.079 759 L CA 2.204 57.047 54.840 0.005 0.000 0.752 759 L CB -0.797 41.265 42.059 0.004 0.000 0.906 759 L HN 0.902 nan 8.230 nan 0.000 0.436 760 D N -0.672 119.728 120.400 -0.001 0.000 2.178 760 D HA -0.269 4.371 4.640 0.001 0.000 0.201 760 D C 1.691 177.987 176.300 -0.008 0.000 0.980 760 D CA 1.690 55.688 54.000 -0.005 0.000 0.842 760 D CB -0.423 40.373 40.800 -0.006 0.000 0.948 760 D HN 0.751 nan 8.370 nan 0.000 0.472 761 E N 0.203 120.399 120.200 -0.006 0.000 2.158 761 E HA -0.029 4.321 4.350 0.001 0.000 0.191 761 E C 2.425 179.022 176.600 -0.005 0.000 0.982 761 E CA 0.314 56.706 56.400 -0.012 0.000 0.823 761 E CB 0.201 29.895 29.700 -0.011 0.000 0.766 761 E HN 0.104 nan 8.360 nan 0.000 0.468 762 V N 1.784 121.702 119.914 0.006 0.000 2.324 762 V HA -0.328 3.792 4.120 0.001 0.000 0.250 762 V C 2.664 178.762 176.094 0.006 0.000 1.060 762 V CA 2.572 64.879 62.300 0.012 0.000 1.042 762 V CB -1.096 30.735 31.823 0.014 0.000 0.650 762 V HN 0.488 nan 8.190 nan 0.000 0.450 763 E N -0.585 119.616 120.200 0.001 0.000 2.072 763 E HA -0.196 4.154 4.350 0.001 0.000 0.191 763 E C 2.261 178.856 176.600 -0.008 0.000 0.985 763 E CA 1.657 58.055 56.400 -0.003 0.000 0.801 763 E CB -0.885 28.812 29.700 -0.004 0.000 0.750 763 E HN 0.405 nan 8.360 nan 0.000 0.452 764 V N 0.747 120.653 119.914 -0.015 0.000 2.287 764 V HA -0.241 3.879 4.120 0.001 0.000 0.248 764 V C 2.768 178.846 176.094 -0.027 0.000 1.053 764 V CA 1.924 64.210 62.300 -0.025 0.000 1.027 764 V CB -0.429 31.373 31.823 -0.035 0.000 0.646 764 V HN 0.541 nan 8.190 nan 0.000 0.447 765 L N -0.664 120.545 121.223 -0.024 0.000 2.109 765 L HA -0.129 4.211 4.340 0.001 0.000 0.207 765 L C 2.583 179.456 176.870 0.005 0.000 1.086 765 L CA 1.730 56.560 54.840 -0.016 0.000 0.760 765 L CB -0.886 41.174 42.059 0.001 0.000 0.910 765 L HN 0.321 nan 8.230 nan 0.000 0.437 766 T N -1.008 113.551 114.554 0.008 0.000 2.788 766 T HA -0.223 4.128 4.350 0.001 0.000 0.268 766 T C 1.773 176.477 174.700 0.007 0.000 1.044 766 T CA 1.355 63.462 62.100 0.012 0.000 1.139 766 T CB -0.111 68.763 68.868 0.011 0.000 0.867 766 T HN 0.381 nan 8.240 nan 0.000 0.454 767 E N 1.330 121.528 120.200 -0.002 0.000 2.077 767 E HA -0.203 4.147 4.350 0.001 0.000 0.193 767 E C 2.275 178.872 176.600 -0.005 0.000 0.989 767 E CA 0.950 57.346 56.400 -0.007 0.000 0.800 767 E CB -0.220 29.471 29.700 -0.014 0.000 0.746 767 E HN 0.464 nan 8.360 nan 0.000 0.452 768 N N 0.463 119.159 118.700 -0.006 0.000 2.120 768 N HA -0.178 4.562 4.740 0.001 0.000 0.188 768 N C 2.248 177.767 175.510 0.014 0.000 1.024 768 N CA 0.904 53.953 53.050 -0.002 0.000 0.852 768 N CB -0.086 38.394 38.487 -0.012 0.000 1.003 768 N HN 0.172 nan 8.380 nan 0.000 0.424 769 L N 2.201 123.436 121.223 0.020 0.000 2.012 769 L HA -0.134 4.206 4.340 0.001 0.000 0.210 769 L C 2.452 179.341 176.870 0.032 0.000 1.073 769 L CA 1.526 56.384 54.840 0.030 0.000 0.748 769 L CB -0.553 41.525 42.059 0.031 0.000 0.891 769 L HN 0.090 nan 8.230 nan 0.000 0.431 770 R N -0.511 120.005 120.500 0.026 0.000 2.091 770 R HA -0.194 4.146 4.340 0.001 0.000 0.238 770 R C 2.161 178.491 176.300 0.051 0.000 1.136 770 R CA 1.896 58.016 56.100 0.033 0.000 0.959 770 R CB -0.371 29.939 30.300 0.017 0.000 0.856 770 R HN 0.533 nan 8.270 nan 0.000 0.437 771 E N 0.518 120.738 120.200 0.033 0.000 2.072 771 E HA -0.132 4.218 4.350 0.001 0.000 0.191 771 E C 2.043 178.691 176.600 0.079 0.000 0.985 771 E CA 0.891 57.316 56.400 0.042 0.000 0.801 771 E CB -0.029 29.675 29.700 0.008 0.000 0.750 771 E HN 0.249 nan 8.360 nan 0.000 0.452 772 L N 0.861 122.118 121.223 0.056 0.000 2.046 772 L HA -0.209 4.131 4.340 0.001 0.000 0.208 772 L C 2.315 179.219 176.870 0.056 0.000 1.077 772 L CA 1.294 56.165 54.840 0.052 0.000 0.747 772 L CB -0.336 41.747 42.059 0.039 0.000 0.896 772 L HN 0.039 nan 8.230 nan 0.000 0.432 773 K N -1.203 119.232 120.400 0.059 0.000 2.097 773 K HA -0.211 4.110 4.320 0.001 0.000 0.206 773 K C 2.195 178.832 176.600 0.061 0.000 1.049 773 K CA 1.064 57.381 56.287 0.050 0.000 0.933 773 K CB -0.314 32.214 32.500 0.046 0.000 0.717 773 K HN 0.371 nan 8.250 nan 0.000 0.442 774 H N 0.844 119.916 119.070 0.004 0.000 2.353 774 H HA -0.081 4.475 4.556 0.001 0.000 0.300 774 H C 1.483 176.813 175.328 0.003 0.000 1.090 774 H CA 1.761 57.811 56.048 0.003 0.000 1.327 774 H CB 0.232 29.995 29.762 0.002 0.000 1.383 774 H HN 0.065 nan 8.280 nan 0.000 0.508 775 T N 1.908 116.516 114.554 0.091 0.000 2.746 775 T HA -0.142 4.208 4.350 0.001 0.000 0.267 775 T C 2.176 176.856 174.700 -0.033 0.000 1.039 775 T CA 1.117 63.235 62.100 0.030 0.000 1.142 775 T CB -0.417 68.490 68.868 0.065 0.000 0.866 775 T HN 0.158 nan 8.240 nan 0.000 0.444 776 L N 1.514 122.726 121.223 -0.018 0.000 2.017 776 L HA 0.050 4.391 4.340 0.001 0.000 0.208 776 L C 2.614 179.453 176.870 -0.053 0.000 1.073 776 L CA 1.947 56.772 54.840 -0.025 0.000 0.745 776 L CB -1.023 41.032 42.059 -0.007 0.000 0.894 776 L HN 0.224 nan 8.230 nan 0.000 0.432 777 A N -0.794 121.976 122.820 -0.083 0.000 1.933 777 A HA -0.261 4.060 4.320 0.001 0.000 0.218 777 A C 2.455 179.958 177.584 -0.134 0.000 1.175 777 A CA 1.943 53.917 52.037 -0.104 0.000 0.628 777 A CB -0.608 18.320 19.000 -0.120 0.000 0.814 777 A HN 0.519 nan 8.150 nan 0.000 0.444 778 K N -0.477 119.807 120.400 -0.193 0.000 2.057 778 K HA -0.156 4.164 4.320 0.001 0.000 0.206 778 K C 2.161 178.714 176.600 -0.079 0.000 1.050 778 K CA 1.496 57.687 56.287 -0.159 0.000 0.935 778 K CB -0.189 32.200 32.500 -0.184 0.000 0.715 778 K HN 0.611 nan 8.250 nan 0.000 0.439 779 Q N 0.086 119.850 119.800 -0.059 0.000 2.224 779 Q HA -0.115 4.226 4.340 0.001 0.000 0.203 779 Q C 1.316 177.298 176.000 -0.030 0.000 0.970 779 Q CA 1.157 56.940 55.803 -0.034 0.000 0.865 779 Q CB 0.150 28.875 28.738 -0.022 0.000 0.922 779 Q HN 0.238 nan 8.270 nan 0.000 0.445 780 K N -0.798 119.580 120.400 -0.037 0.000 2.444 780 K HA 0.067 4.387 4.320 0.001 0.000 0.193 780 K C 0.858 177.439 176.600 -0.031 0.000 1.024 780 K CA 0.488 56.757 56.287 -0.030 0.000 1.077 780 K CB 0.582 33.065 32.500 -0.028 0.000 0.833 780 K HN 0.323 nan 8.250 nan 0.000 0.517 781 G N 0.640 109.417 108.800 -0.038 0.000 2.159 781 G HA2 -0.275 3.685 3.960 0.001 0.000 0.256 781 G HA3 -0.275 3.685 3.960 0.001 0.000 0.256 781 G C 0.833 175.711 174.900 -0.036 0.000 0.977 781 G CA 0.211 45.291 45.100 -0.033 0.000 0.652 781 G HN 0.461 nan 8.290 nan 0.000 0.531 782 G N -0.556 108.216 108.800 -0.047 0.000 2.448 782 G HA2 0.388 4.348 3.960 0.001 0.000 0.218 782 G HA3 0.388 4.348 3.960 0.001 0.000 0.218 782 G C 0.893 175.765 174.900 -0.047 0.000 1.135 782 G CA 2.164 47.238 45.100 -0.042 0.000 0.784 782 G HN 1.768 nan 8.290 nan 0.000 0.543 783 T N -1.871 112.641 114.554 -0.071 0.000 2.841 783 T HA 0.515 4.865 4.350 0.001 0.000 0.296 783 T C -1.290 173.377 174.700 -0.055 0.000 1.166 783 T CA -0.456 61.608 62.100 -0.061 0.000 1.007 783 T CB 2.644 71.460 68.868 -0.088 0.000 1.253 783 T HN 0.059 nan 8.240 nan 0.000 0.511 784 D N 0.000 120.389 120.400 -0.018 0.000 6.856 784 D HA 0.000 4.640 4.640 0.001 0.000 0.175 784 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 784 D CB 0.000 40.806 40.800 0.011 0.000 0.688 784 D HN 0.000 nan 8.370 nan 0.000 0.683