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 1tu3_1_I DATA FIRST_RESID 804 DATA SEQUENCE AQRLQTELDV SEQVQRDFVK LSQTLQVQLE RIRQAXXLER IRAILND 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 804 A HA 0.000 nan 4.320 nan 0.000 0.244 804 A C 0.000 177.585 177.584 0.002 0.000 1.274 804 A CA 0.000 52.038 52.037 0.002 0.000 0.836 804 A CB 0.000 19.001 19.000 0.001 0.000 0.831 805 Q N -0.670 119.131 119.800 0.002 0.000 2.511 805 Q HA 0.244 4.586 4.340 0.003 0.000 0.236 805 Q C 2.033 178.035 176.000 0.003 0.000 0.893 805 Q CA 0.544 56.348 55.803 0.002 0.000 0.947 805 Q CB 0.251 28.991 28.738 0.002 0.000 1.110 805 Q HN 0.523 nan 8.270 nan 0.000 0.591 806 R N 0.927 121.428 120.500 0.003 0.000 2.161 806 R HA 0.062 4.404 4.340 0.003 0.000 0.213 806 R C 1.943 178.245 176.300 0.003 0.000 1.055 806 R CA 0.362 56.464 56.100 0.003 0.000 0.996 806 R CB 0.038 30.340 30.300 0.003 0.000 0.901 806 R HN 0.225 nan 8.270 nan 0.000 0.456 807 L N 1.050 122.274 121.223 0.003 0.000 2.129 807 L HA -0.245 4.097 4.340 0.003 0.000 0.212 807 L C 2.689 179.562 176.870 0.004 0.000 1.087 807 L CA 1.286 56.128 54.840 0.003 0.000 0.757 807 L CB -0.337 41.723 42.059 0.003 0.000 0.896 807 L HN 0.298 nan 8.230 nan 0.000 0.434 808 Q N -0.531 119.271 119.800 0.004 0.000 2.046 808 Q HA -0.162 4.180 4.340 0.003 0.000 0.200 808 Q C 2.233 178.236 176.000 0.006 0.000 0.975 808 Q CA 2.181 57.986 55.803 0.005 0.000 0.836 808 Q CB -0.384 28.357 28.738 0.004 0.000 0.896 808 Q HN 0.487 nan 8.270 nan 0.000 0.428 809 T N 1.124 115.682 114.554 0.005 0.000 2.684 809 T HA -0.202 4.150 4.350 0.003 0.000 0.267 809 T C 1.717 176.422 174.700 0.008 0.000 1.036 809 T CA 1.699 63.802 62.100 0.006 0.000 1.148 809 T CB -0.214 68.657 68.868 0.005 0.000 0.863 809 T HN 0.412 nan 8.240 nan 0.000 0.436 810 E N 0.393 120.598 120.200 0.007 0.000 2.051 810 E HA -0.144 4.208 4.350 0.003 0.000 0.192 810 E C 2.135 178.741 176.600 0.010 0.000 0.991 810 E CA 0.885 57.290 56.400 0.009 0.000 0.799 810 E CB -0.196 29.508 29.700 0.007 0.000 0.748 810 E HN 0.272 nan 8.360 nan 0.000 0.449 811 L N 1.445 122.673 121.223 0.009 0.000 2.265 811 L HA -0.149 4.193 4.340 0.003 0.000 0.215 811 L C 1.303 178.180 176.870 0.012 0.000 1.117 811 L CA 1.667 56.513 54.840 0.010 0.000 0.782 811 L CB -0.319 41.745 42.059 0.007 0.000 0.914 811 L HN 0.087 nan 8.230 nan 0.000 0.441 812 D N -0.673 119.734 120.400 0.012 0.000 2.084 812 D HA -0.129 4.513 4.640 0.003 0.000 0.199 812 D C 2.278 178.589 176.300 0.017 0.000 0.981 812 D CA 1.817 55.825 54.000 0.013 0.000 0.841 812 D CB -0.428 40.378 40.800 0.010 0.000 0.997 812 D HN 0.239 nan 8.370 nan 0.000 0.454 813 V N 1.198 121.123 119.914 0.018 0.000 2.380 813 V HA -0.258 3.864 4.120 0.003 0.000 0.251 813 V C 2.629 178.743 176.094 0.032 0.000 1.063 813 V CA 1.929 64.243 62.300 0.024 0.000 1.055 813 V CB -0.735 31.102 31.823 0.022 0.000 0.657 813 V HN 0.188 nan 8.190 nan 0.000 0.455 814 S N -0.111 115.605 115.700 0.027 0.000 2.369 814 S HA -0.312 4.160 4.470 0.003 0.000 0.225 814 S C 1.998 176.621 174.600 0.038 0.000 1.043 814 S CA 2.369 60.587 58.200 0.030 0.000 1.074 814 S CB -0.332 62.879 63.200 0.019 0.000 0.962 814 S HN 0.751 nan 8.310 nan 0.000 0.433 815 E N 0.394 120.612 120.200 0.030 0.000 2.152 815 E HA -0.158 4.194 4.350 0.003 0.000 0.192 815 E C 2.357 178.981 176.600 0.040 0.000 0.983 815 E CA 0.766 57.186 56.400 0.033 0.000 0.818 815 E CB -0.236 29.478 29.700 0.022 0.000 0.758 815 E HN 0.674 nan 8.360 nan 0.000 0.467 816 Q N 1.053 120.874 119.800 0.035 0.000 1.998 816 Q HA -0.216 4.126 4.340 0.003 0.000 0.209 816 Q C 2.310 178.342 176.000 0.053 0.000 1.002 816 Q CA 2.140 57.963 55.803 0.034 0.000 0.858 816 Q CB -0.114 28.639 28.738 0.025 0.000 0.932 816 Q HN 0.149 nan 8.270 nan 0.000 0.416 817 V N 1.184 121.145 119.914 0.077 0.000 2.380 817 V HA -0.310 3.812 4.120 0.003 0.000 0.251 817 V C 2.480 178.708 176.094 0.222 0.000 1.063 817 V CA 2.328 64.714 62.300 0.143 0.000 1.055 817 V CB -0.835 31.089 31.823 0.169 0.000 0.657 817 V HN 0.524 nan 8.190 nan 0.000 0.455 818 Q N -0.091 119.798 119.800 0.149 0.000 2.170 818 Q HA -0.258 4.084 4.340 0.003 0.000 0.203 818 Q C 2.437 178.520 176.000 0.137 0.000 0.976 818 Q CA 1.866 57.754 55.803 0.141 0.000 0.858 818 Q CB -0.065 28.716 28.738 0.071 0.000 0.907 818 Q HN 0.589 nan 8.270 nan 0.000 0.433 819 R N -0.047 120.506 120.500 0.089 0.000 2.090 819 R HA -0.114 4.228 4.340 0.003 0.000 0.228 819 R C 1.551 177.874 176.300 0.038 0.000 1.110 819 R CA 1.546 57.679 56.100 0.055 0.000 0.973 819 R CB 0.090 30.408 30.300 0.030 0.000 0.869 819 R HN 0.358 nan 8.270 nan 0.000 0.440 820 D N 0.314 120.722 120.400 0.013 0.000 2.103 820 D HA -0.224 4.418 4.640 0.003 0.000 0.190 820 D C 1.638 177.852 176.300 -0.144 0.000 0.997 820 D CA 1.527 55.464 54.000 -0.105 0.000 0.833 820 D CB -0.500 40.171 40.800 -0.216 0.000 0.961 820 D HN 0.236 nan 8.370 nan 0.000 0.447 821 F N 0.655 120.605 119.950 -0.000 0.000 2.451 821 F HA -0.092 4.435 4.527 -0.000 0.000 0.299 821 F C 2.345 178.145 175.800 -0.000 0.000 1.101 821 F CA 0.219 58.219 58.000 -0.000 0.000 1.436 821 F CB -0.244 38.756 39.000 -0.000 0.000 1.074 821 F HN -0.165 nan 8.300 nan 0.000 0.553 822 V N -0.104 119.898 119.914 0.147 0.000 2.273 822 V HA -0.222 3.900 4.120 0.003 0.000 0.242 822 V C 2.634 178.754 176.094 0.043 0.000 1.035 822 V CA 1.530 63.881 62.300 0.084 0.000 1.013 822 V CB -0.533 31.326 31.823 0.061 0.000 0.652 822 V HN 0.145 nan 8.190 nan 0.000 0.452 823 K N 0.269 120.679 120.400 0.017 0.000 2.089 823 K HA -0.246 4.076 4.320 0.003 0.000 0.210 823 K C 2.172 178.765 176.600 -0.013 0.000 1.048 823 K CA 2.029 58.312 56.287 -0.005 0.000 0.926 823 K CB -0.594 31.892 32.500 -0.023 0.000 0.714 823 K HN 0.343 nan 8.250 nan 0.000 0.448 824 L N 1.379 122.585 121.223 -0.028 0.000 2.027 824 L HA -0.152 4.190 4.340 0.003 0.000 0.206 824 L C 2.406 179.285 176.870 0.014 0.000 1.074 824 L CA 2.570 57.391 54.840 -0.033 0.000 0.745 824 L CB -1.026 40.978 42.059 -0.091 0.000 0.898 824 L HN 0.334 nan 8.230 nan 0.000 0.433 825 S N -1.298 114.432 115.700 0.050 0.000 2.382 825 S HA -0.251 4.221 4.470 0.003 0.000 0.228 825 S C 1.839 176.458 174.600 0.031 0.000 1.027 825 S CA 1.230 59.463 58.200 0.055 0.000 0.991 825 S CB -0.722 62.522 63.200 0.073 0.000 0.823 825 S HN 0.675 nan 8.310 nan 0.000 0.469 826 Q N 0.973 120.788 119.800 0.024 0.000 1.967 826 Q HA -0.084 4.258 4.340 0.003 0.000 0.202 826 Q C 2.498 178.504 176.000 0.009 0.000 0.985 826 Q CA 1.922 57.734 55.803 0.015 0.000 0.839 826 Q CB -0.965 27.779 28.738 0.011 0.000 0.906 826 Q HN 0.600 nan 8.270 nan 0.000 0.423 827 T N 1.935 116.491 114.554 0.003 0.000 2.714 827 T HA -0.189 4.163 4.350 0.003 0.000 0.268 827 T C 1.841 176.542 174.700 0.002 0.000 1.036 827 T CA 1.183 63.283 62.100 -0.001 0.000 1.148 827 T CB -0.247 68.615 68.868 -0.010 0.000 0.856 827 T HN 0.167 nan 8.240 nan 0.000 0.462 828 L N 0.255 121.483 121.223 0.007 0.000 2.049 828 L HA -0.055 4.287 4.340 0.003 0.000 0.203 828 L C 2.904 179.780 176.870 0.010 0.000 1.074 828 L CA 1.293 56.139 54.840 0.010 0.000 0.749 828 L CB -0.641 41.428 42.059 0.018 0.000 0.907 828 L HN 0.233 nan 8.230 nan 0.000 0.439 829 Q N -0.339 119.469 119.800 0.013 0.000 2.181 829 Q HA -0.184 4.158 4.340 0.003 0.000 0.205 829 Q C 2.306 178.310 176.000 0.008 0.000 0.980 829 Q CA 1.323 57.133 55.803 0.011 0.000 0.862 829 Q CB -0.218 28.528 28.738 0.013 0.000 0.905 829 Q HN 0.334 nan 8.270 nan 0.000 0.429 830 V N 1.770 121.688 119.914 0.006 0.000 2.231 830 V HA -0.362 3.760 4.120 0.003 0.000 0.248 830 V C 2.422 178.518 176.094 0.003 0.000 1.054 830 V CA 2.485 64.787 62.300 0.004 0.000 1.015 830 V CB -0.837 30.988 31.823 0.002 0.000 0.638 830 V HN 0.568 nan 8.190 nan 0.000 0.444 831 Q N -0.234 119.567 119.800 0.003 0.000 2.230 831 Q HA -0.150 4.192 4.340 0.003 0.000 0.202 831 Q C 2.116 178.119 176.000 0.004 0.000 0.963 831 Q CA 1.533 57.337 55.803 0.003 0.000 0.866 831 Q CB -0.511 28.228 28.738 0.002 0.000 0.931 831 Q HN 0.522 nan 8.270 nan 0.000 0.452 832 L N 1.184 122.410 121.223 0.005 0.000 2.353 832 L HA -0.112 4.231 4.340 0.003 0.000 0.220 832 L C 2.040 178.913 176.870 0.005 0.000 1.133 832 L CA 1.815 56.658 54.840 0.006 0.000 0.798 832 L CB -0.222 41.842 42.059 0.008 0.000 0.922 832 L HN 0.275 nan 8.230 nan 0.000 0.445 833 E N 0.651 120.854 120.200 0.004 0.000 2.038 833 E HA -0.164 4.188 4.350 0.003 0.000 0.190 833 E C 2.242 178.844 176.600 0.003 0.000 0.967 833 E CA 1.494 57.896 56.400 0.004 0.000 0.816 833 E CB -0.311 29.392 29.700 0.004 0.000 0.784 833 E HN 0.562 nan 8.360 nan 0.000 0.456 834 R N 0.664 121.166 120.500 0.003 0.000 2.303 834 R HA -0.052 4.290 4.340 0.003 0.000 0.225 834 R C 2.141 178.442 176.300 0.002 0.000 1.114 834 R CA 1.424 57.525 56.100 0.002 0.000 1.007 834 R CB -0.721 29.579 30.300 0.001 0.000 0.861 834 R HN 0.273 nan 8.270 nan 0.000 0.471 835 I N 1.924 122.496 120.570 0.002 0.000 2.286 835 I HA -0.186 3.986 4.170 0.003 0.000 0.245 835 I C 2.242 178.360 176.117 0.002 0.000 1.104 835 I CA 1.126 62.427 61.300 0.002 0.000 1.397 835 I CB -0.185 37.817 38.000 0.003 0.000 1.072 835 I HN 0.277 nan 8.210 nan 0.000 0.417 836 R N 0.784 121.286 120.500 0.003 0.000 2.346 836 R HA -0.053 4.289 4.340 0.003 0.000 0.225 836 R C 1.528 177.829 176.300 0.002 0.000 0.987 836 R CA 0.443 56.544 56.100 0.002 0.000 1.106 836 R CB -0.055 30.246 30.300 0.003 0.000 1.090 836 R HN 0.267 nan 8.270 nan 0.000 0.502 837 Q N 0.322 120.123 119.800 0.002 0.000 2.322 837 Q HA 0.342 4.684 4.340 0.003 0.000 0.250 837 Q C 0.312 176.312 176.000 0.001 0.000 0.853 837 Q CA 0.465 56.268 55.803 0.002 0.000 0.951 837 Q CB 0.827 29.566 28.738 0.002 0.000 1.114 837 Q HN 0.432 nan 8.270 nan 0.000 0.523 842 E N 0.385 120.585 120.200 0.000 0.000 2.158 842 E HA 0.018 4.370 4.350 0.003 0.000 0.191 842 E C 1.933 178.534 176.600 0.000 0.000 0.982 842 E CA 1.042 57.442 56.400 0.000 0.000 0.823 842 E CB -0.029 29.671 29.700 0.000 0.000 0.766 842 E HN 0.297 nan 8.360 nan 0.000 0.468 843 R N 0.288 120.789 120.500 0.000 0.000 2.119 843 R HA 0.024 4.366 4.340 0.003 0.000 0.222 843 R C 2.012 178.313 176.300 0.000 0.000 1.088 843 R CA 0.715 56.816 56.100 0.000 0.000 0.984 843 R CB -0.123 30.177 30.300 0.000 0.000 0.884 843 R HN 0.165 nan 8.270 nan 0.000 0.447 844 I N 0.750 121.320 120.570 0.001 0.000 2.127 844 I HA -0.312 3.860 4.170 0.003 0.000 0.241 844 I C 2.378 178.495 176.117 0.001 0.000 1.075 844 I CA 1.563 62.864 61.300 0.001 0.000 1.334 844 I CB -0.369 37.632 38.000 0.001 0.000 1.040 844 I HN 0.181 nan 8.210 nan 0.000 0.405 845 R N 1.113 121.613 120.500 0.000 0.000 2.083 845 R HA -0.153 4.189 4.340 0.003 0.000 0.237 845 R C 2.421 178.721 176.300 -0.000 0.000 1.137 845 R CA 1.666 57.766 56.100 0.000 0.000 0.951 845 R CB -0.634 29.666 30.300 0.000 0.000 0.851 845 R HN 0.399 nan 8.270 nan 0.000 0.434 846 A N 1.021 123.841 122.820 -0.000 0.000 1.929 846 A HA -0.081 4.241 4.320 0.003 0.000 0.216 846 A C 2.076 179.659 177.584 -0.001 0.000 1.176 846 A CA 0.778 52.815 52.037 -0.001 0.000 0.628 846 A CB -0.233 18.767 19.000 -0.001 0.000 0.816 846 A HN 0.216 nan 8.150 nan 0.000 0.444 847 I N -0.250 120.320 120.570 -0.001 0.000 2.676 847 I HA -0.069 4.103 4.170 0.003 0.000 0.259 847 I C 1.642 177.759 176.117 -0.001 0.000 1.194 847 I CA 0.890 62.189 61.300 -0.001 0.000 1.473 847 I CB -0.101 37.899 38.000 -0.000 0.000 1.096 847 I HN 0.280 nan 8.210 nan 0.000 0.443 848 L N 0.197 121.420 121.223 -0.001 0.000 2.599 848 L HA 0.080 4.422 4.340 0.003 0.000 0.230 848 L C 0.745 177.614 176.870 -0.002 0.000 1.141 848 L CA 0.256 55.096 54.840 -0.001 0.000 0.877 848 L CB -0.483 41.576 42.059 0.000 0.000 1.009 848 L HN 0.220 nan 8.230 nan 0.000 0.447 849 N N 0.249 118.948 118.700 -0.002 0.000 2.338 849 N HA 0.056 4.798 4.740 0.003 0.000 0.251 849 N C -0.263 175.245 175.510 -0.003 0.000 1.199 849 N CA -0.146 52.903 53.050 -0.003 0.000 0.879 849 N CB 0.344 38.829 38.487 -0.002 0.000 1.159 849 N HN 0.378 nan 8.380 nan 0.000 0.514 850 D N 0.000 120.398 120.400 -0.003 0.000 0.000 850 D HA 0.000 4.642 4.640 0.003 0.000 0.000 850 D CA 0.000 53.998 54.000 -0.004 0.000 0.000 850 D CB 0.000 40.798 40.800 -0.004 0.000 0.000 850 D HN 0.000 nan 8.370 nan 0.000 0.000