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_J DATA FIRST_RESID 802 DATA SEQUENCE NKAQRLQTEL DVSEQVQRDF VKLSQTLQVQ LERIRQADSL ERIRAILNDT DATA SEQUENCE KLT 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 802 N HA 0.000 nan 4.740 nan 0.000 0.220 802 N C 0.000 175.511 175.510 0.002 0.000 1.280 802 N CA 0.000 53.051 53.050 0.002 0.000 0.885 802 N CB 0.000 38.488 38.487 0.001 0.000 1.341 803 K N 1.224 121.625 120.400 0.002 0.000 2.057 803 K HA 0.296 4.616 4.320 -0.000 0.000 0.206 803 K C 1.175 177.776 176.600 0.002 0.000 1.050 803 K CA 1.748 58.036 56.287 0.002 0.000 0.935 803 K CB -0.433 32.068 32.500 0.001 0.000 0.715 803 K HN 0.229 nan 8.250 nan 0.000 0.439 804 A N 0.136 122.957 122.820 0.002 0.000 2.291 804 A HA 0.038 4.358 4.320 -0.000 0.000 0.220 804 A C 1.651 179.236 177.584 0.002 0.000 1.262 804 A CA 0.604 52.642 52.037 0.002 0.000 0.867 804 A CB -0.337 18.664 19.000 0.002 0.000 0.888 804 A HN 0.416 nan 8.150 nan 0.000 0.487 805 Q N 0.090 119.892 119.800 0.002 0.000 2.387 805 Q HA 0.090 4.430 4.340 -0.000 0.000 0.212 805 Q C 1.965 177.967 176.000 0.003 0.000 0.925 805 Q CA 0.899 56.703 55.803 0.003 0.000 0.901 805 Q CB -0.212 28.527 28.738 0.002 0.000 1.020 805 Q HN 0.465 nan 8.270 nan 0.000 0.545 806 R N 0.135 120.637 120.500 0.003 0.000 2.316 806 R HA -0.007 4.333 4.340 -0.000 0.000 0.202 806 R C 1.106 177.408 176.300 0.004 0.000 1.029 806 R CA 0.593 56.696 56.100 0.004 0.000 1.018 806 R CB -0.016 30.286 30.300 0.003 0.000 0.888 806 R HN 0.387 nan 8.270 nan 0.000 0.471 807 L N 0.248 121.473 121.223 0.004 0.000 2.463 807 L HA 0.071 4.411 4.340 -0.000 0.000 0.219 807 L C 2.231 179.104 176.870 0.005 0.000 1.088 807 L CA 0.906 55.748 54.840 0.004 0.000 0.849 807 L CB 0.054 42.114 42.059 0.003 0.000 1.012 807 L HN 0.024 nan 8.230 nan 0.000 0.468 808 Q N -0.939 118.864 119.800 0.004 0.000 2.165 808 Q HA -0.044 4.296 4.340 -0.000 0.000 0.197 808 Q C 1.813 177.817 176.000 0.006 0.000 0.952 808 Q CA 1.781 57.587 55.803 0.005 0.000 0.848 808 Q CB 0.172 28.913 28.738 0.004 0.000 0.931 808 Q HN 0.413 nan 8.270 nan 0.000 0.470 809 T N 0.858 115.416 114.554 0.006 0.000 3.035 809 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 809 T C 1.510 176.215 174.700 0.008 0.000 1.109 809 T CA 1.081 63.185 62.100 0.006 0.000 1.119 809 T CB 0.087 68.958 68.868 0.006 0.000 0.900 809 T HN 0.361 nan 8.240 nan 0.000 0.503 810 E N 0.591 120.796 120.200 0.008 0.000 2.112 810 E HA -0.037 4.313 4.350 -0.000 0.000 0.190 810 E C 2.060 178.667 176.600 0.011 0.000 0.979 810 E CA 0.385 56.790 56.400 0.009 0.000 0.814 810 E CB -0.091 29.613 29.700 0.008 0.000 0.762 810 E HN 0.307 nan 8.360 nan 0.000 0.460 811 L N 1.345 122.573 121.223 0.009 0.000 2.083 811 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 811 L C 1.437 178.314 176.870 0.013 0.000 1.083 811 L CA 1.907 56.753 54.840 0.010 0.000 0.752 811 L CB -0.208 41.856 42.059 0.008 0.000 0.899 811 L HN 0.058 nan 8.230 nan 0.000 0.433 812 D N -1.070 119.337 120.400 0.012 0.000 2.234 812 D HA -0.070 4.570 4.640 -0.000 0.000 0.205 812 D C 2.322 178.632 176.300 0.016 0.000 0.962 812 D CA 1.103 55.111 54.000 0.012 0.000 0.855 812 D CB 0.158 40.964 40.800 0.009 0.000 0.951 812 D HN 0.300 nan 8.370 nan 0.000 0.500 813 V N 0.648 120.572 119.914 0.017 0.000 2.358 813 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 813 V C 2.611 178.723 176.094 0.031 0.000 1.047 813 V CA 1.651 63.964 62.300 0.021 0.000 1.035 813 V CB -0.287 31.548 31.823 0.020 0.000 0.658 813 V HN 0.171 nan 8.190 nan 0.000 0.452 814 S N -0.737 114.980 115.700 0.028 0.000 2.356 814 S HA -0.220 4.250 4.470 -0.000 0.000 0.223 814 S C 2.014 176.639 174.600 0.042 0.000 1.032 814 S CA 1.663 59.884 58.200 0.035 0.000 1.005 814 S CB -0.245 62.969 63.200 0.023 0.000 0.867 814 S HN 0.635 nan 8.310 nan 0.000 0.449 815 E N 0.849 121.067 120.200 0.031 0.000 2.051 815 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 815 E C 2.242 178.864 176.600 0.036 0.000 0.991 815 E CA 1.049 57.468 56.400 0.030 0.000 0.799 815 E CB -0.543 29.170 29.700 0.020 0.000 0.748 815 E HN 0.686 nan 8.360 nan 0.000 0.449 816 Q N 0.707 120.526 119.800 0.030 0.000 2.096 816 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 816 Q C 2.266 178.288 176.000 0.038 0.000 0.982 816 Q CA 1.313 57.131 55.803 0.025 0.000 0.850 816 Q CB 0.170 28.917 28.738 0.017 0.000 0.901 816 Q HN 0.087 nan 8.270 nan 0.000 0.422 817 V N 0.687 120.642 119.914 0.069 0.000 2.379 817 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 817 V C 2.342 178.560 176.094 0.207 0.000 1.044 817 V CA 1.829 64.207 62.300 0.130 0.000 1.036 817 V CB -0.550 31.366 31.823 0.155 0.000 0.664 817 V HN 0.443 nan 8.190 nan 0.000 0.453 818 Q N -0.148 119.741 119.800 0.150 0.000 2.045 818 Q HA -0.304 4.036 4.340 -0.000 0.000 0.206 818 Q C 2.496 178.574 176.000 0.131 0.000 0.991 818 Q CA 2.268 58.158 55.803 0.145 0.000 0.851 818 Q CB -0.089 28.696 28.738 0.077 0.000 0.911 818 Q HN 0.459 nan 8.270 nan 0.000 0.418 819 R N 0.289 120.832 120.500 0.071 0.000 2.105 819 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 819 R C 1.863 178.167 176.300 0.008 0.000 1.135 819 R CA 1.760 57.882 56.100 0.036 0.000 0.967 819 R CB -0.071 30.239 30.300 0.016 0.000 0.861 819 R HN 0.360 nan 8.270 nan 0.000 0.442 820 D N -0.495 119.888 120.400 -0.027 0.000 2.106 820 D HA -0.192 4.448 4.640 -0.000 0.000 0.191 820 D C 1.606 177.779 176.300 -0.212 0.000 0.997 820 D CA 1.440 55.343 54.000 -0.162 0.000 0.834 820 D CB -0.230 40.402 40.800 -0.280 0.000 0.956 820 D HN 0.171 nan 8.370 nan 0.000 0.448 821 F N 0.411 120.361 119.950 -0.000 0.000 2.293 821 F HA -0.072 4.455 4.527 -0.000 0.000 0.297 821 F C 2.446 178.246 175.800 -0.000 0.000 1.089 821 F CA 0.183 58.183 58.000 -0.000 0.000 1.377 821 F CB -0.545 38.455 39.000 -0.000 0.000 1.051 821 F HN -0.188 nan 8.300 nan 0.000 0.511 822 V N 0.350 120.357 119.914 0.155 0.000 2.231 822 V HA -0.370 3.750 4.120 -0.000 0.000 0.248 822 V C 2.293 178.414 176.094 0.045 0.000 1.054 822 V CA 2.164 64.514 62.300 0.084 0.000 1.015 822 V CB -0.591 31.267 31.823 0.058 0.000 0.638 822 V HN 0.226 nan 8.190 nan 0.000 0.444 823 K N -0.470 119.937 120.400 0.012 0.000 2.097 823 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 823 K C 2.102 178.695 176.600 -0.012 0.000 1.050 823 K CA 1.101 57.383 56.287 -0.008 0.000 0.938 823 K CB -0.328 32.156 32.500 -0.027 0.000 0.718 823 K HN 0.331 nan 8.250 nan 0.000 0.442 824 L N 0.890 122.096 121.223 -0.029 0.000 2.046 824 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 824 L C 2.317 179.202 176.870 0.025 0.000 1.077 824 L CA 2.085 56.908 54.840 -0.028 0.000 0.747 824 L CB -0.490 41.526 42.059 -0.072 0.000 0.896 824 L HN 0.338 nan 8.230 nan 0.000 0.432 825 S N -1.242 114.493 115.700 0.059 0.000 2.387 825 S HA -0.225 4.245 4.470 -0.000 0.000 0.226 825 S C 1.764 176.386 174.600 0.036 0.000 1.026 825 S CA 0.844 59.082 58.200 0.064 0.000 0.972 825 S CB -0.308 62.942 63.200 0.083 0.000 0.814 825 S HN 0.539 nan 8.310 nan 0.000 0.477 826 Q N 0.598 120.414 119.800 0.028 0.000 2.096 826 Q HA -0.088 4.252 4.340 -0.000 0.000 0.204 826 Q C 2.285 178.292 176.000 0.011 0.000 0.982 826 Q CA 2.028 57.841 55.803 0.017 0.000 0.850 826 Q CB -0.577 28.168 28.738 0.012 0.000 0.901 826 Q HN 0.640 nan 8.270 nan 0.000 0.422 827 T N 1.301 115.859 114.554 0.007 0.000 2.777 827 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 827 T C 1.880 176.584 174.700 0.007 0.000 1.040 827 T CA 0.781 62.883 62.100 0.003 0.000 1.141 827 T CB -0.181 68.684 68.868 -0.005 0.000 0.868 827 T HN 0.171 nan 8.240 nan 0.000 0.444 828 L N 0.880 122.111 121.223 0.013 0.000 2.042 828 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 828 L C 2.849 179.728 176.870 0.014 0.000 1.076 828 L CA 1.506 56.356 54.840 0.016 0.000 0.749 828 L CB -0.692 41.383 42.059 0.026 0.000 0.893 828 L HN 0.351 nan 8.230 nan 0.000 0.432 829 Q N -0.707 119.103 119.800 0.015 0.000 2.119 829 Q HA -0.144 4.196 4.340 -0.000 0.000 0.201 829 Q C 2.388 178.394 176.000 0.009 0.000 0.972 829 Q CA 1.192 57.002 55.803 0.013 0.000 0.847 829 Q CB -0.178 28.568 28.738 0.014 0.000 0.903 829 Q HN 0.338 nan 8.270 nan 0.000 0.433 830 V N 1.126 121.044 119.914 0.008 0.000 2.343 830 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 830 V C 2.283 178.380 176.094 0.005 0.000 1.051 830 V CA 1.780 64.083 62.300 0.005 0.000 1.036 830 V CB -0.534 31.292 31.823 0.004 0.000 0.654 830 V HN 0.389 nan 8.190 nan 0.000 0.451 831 Q N -0.671 119.132 119.800 0.005 0.000 2.096 831 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 831 Q C 2.326 178.329 176.000 0.005 0.000 0.982 831 Q CA 1.720 57.526 55.803 0.005 0.000 0.850 831 Q CB -0.190 28.551 28.738 0.005 0.000 0.901 831 Q HN 0.567 nan 8.270 nan 0.000 0.422 832 L N 0.142 121.369 121.223 0.007 0.000 2.056 832 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 832 L C 2.418 179.291 176.870 0.005 0.000 1.078 832 L CA 1.141 55.985 54.840 0.007 0.000 0.749 832 L CB -0.317 41.747 42.059 0.008 0.000 0.901 832 L HN 0.205 nan 8.230 nan 0.000 0.433 833 E N 0.506 120.709 120.200 0.005 0.000 2.110 833 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 833 E C 2.244 178.846 176.600 0.003 0.000 0.988 833 E CA 1.273 57.675 56.400 0.004 0.000 0.804 833 E CB 0.043 29.745 29.700 0.004 0.000 0.745 833 E HN 0.212 nan 8.360 nan 0.000 0.458 834 R N -0.193 120.309 120.500 0.003 0.000 2.096 834 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 834 R C 2.470 178.772 176.300 0.002 0.000 1.127 834 R CA 1.469 57.571 56.100 0.003 0.000 0.968 834 R CB -0.363 29.939 30.300 0.002 0.000 0.861 834 R HN 0.302 nan 8.270 nan 0.000 0.440 835 I N 0.206 120.778 120.570 0.003 0.000 2.226 835 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 835 I C 2.709 178.828 176.117 0.003 0.000 1.100 835 I CA 1.139 62.441 61.300 0.003 0.000 1.374 835 I CB -0.252 37.750 38.000 0.004 0.000 1.057 835 I HN 0.140 nan 8.210 nan 0.000 0.413 836 R N 0.597 121.099 120.500 0.003 0.000 2.127 836 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 836 R C 1.863 178.165 176.300 0.002 0.000 1.134 836 R CA 1.228 57.330 56.100 0.003 0.000 0.975 836 R CB 0.100 30.402 30.300 0.003 0.000 0.865 836 R HN 0.343 nan 8.270 nan 0.000 0.447 837 Q N -0.589 119.212 119.800 0.002 0.000 2.360 837 Q HA 0.217 4.556 4.340 -0.000 0.000 0.202 837 Q C -0.165 175.836 176.000 0.002 0.000 0.915 837 Q CA 0.391 56.195 55.803 0.002 0.000 0.943 837 Q CB 1.075 29.814 28.738 0.002 0.000 1.064 837 Q HN 0.265 nan 8.270 nan 0.000 0.511 838 A N 1.086 123.907 122.820 0.002 0.000 2.354 838 A HA 0.239 4.559 4.320 -0.000 0.000 0.269 838 A C -0.030 177.555 177.584 0.001 0.000 1.109 838 A CA -0.275 51.763 52.037 0.001 0.000 0.800 838 A CB 0.393 19.394 19.000 0.002 0.000 1.045 838 A HN 0.009 nan 8.150 nan 0.000 0.489 839 D N 1.334 121.734 120.400 0.001 0.000 2.892 839 D HA 0.294 4.934 4.640 -0.000 0.000 0.291 839 D C -0.467 175.834 176.300 0.001 0.000 1.341 839 D CA 0.593 54.593 54.000 0.001 0.000 0.844 839 D CB 0.168 40.968 40.800 0.001 0.000 1.093 839 D HN 0.648 nan 8.370 nan 0.000 0.480 840 S N -1.451 114.249 115.700 0.001 0.000 2.608 840 S HA 0.146 4.616 4.470 -0.000 0.000 0.285 840 S C 0.546 175.147 174.600 0.001 0.000 1.108 840 S CA -0.730 57.470 58.200 0.001 0.000 0.858 840 S CB 0.616 63.817 63.200 0.001 0.000 1.077 840 S HN 0.014 nan 8.310 nan 0.000 0.450 841 L N 1.397 122.620 121.223 0.001 0.000 2.131 841 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 841 L C 2.799 179.670 176.870 0.001 0.000 1.092 841 L CA 1.942 56.783 54.840 0.001 0.000 0.759 841 L CB -0.444 41.616 42.059 0.001 0.000 0.903 841 L HN 0.980 nan 8.230 nan 0.000 0.435 842 E N 0.555 120.756 120.200 0.001 0.000 2.038 842 E HA -0.306 4.044 4.350 -0.000 0.000 0.195 842 E C 2.293 178.893 176.600 0.001 0.000 1.000 842 E CA 1.376 57.777 56.400 0.001 0.000 0.803 842 E CB 0.057 29.757 29.700 0.001 0.000 0.750 842 E HN 0.148 nan 8.360 nan 0.000 0.448 843 R N 0.670 121.171 120.500 0.001 0.000 2.105 843 R HA -0.087 4.253 4.340 -0.000 0.000 0.239 843 R C 2.193 178.493 176.300 0.001 0.000 1.135 843 R CA 1.446 57.547 56.100 0.001 0.000 0.967 843 R CB -0.465 29.835 30.300 0.001 0.000 0.861 843 R HN 0.331 nan 8.270 nan 0.000 0.442 844 I N -0.196 120.375 120.570 0.001 0.000 2.286 844 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 844 I C 2.244 178.362 176.117 0.002 0.000 1.104 844 I CA 1.212 62.513 61.300 0.002 0.000 1.397 844 I CB -0.227 37.774 38.000 0.002 0.000 1.072 844 I HN 0.160 nan 8.210 nan 0.000 0.417 845 R N 0.701 121.202 120.500 0.001 0.000 2.152 845 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 845 R C 2.390 178.691 176.300 0.001 0.000 1.117 845 R CA 1.269 57.370 56.100 0.001 0.000 0.981 845 R CB -0.353 29.948 30.300 0.001 0.000 0.870 845 R HN 0.364 nan 8.270 nan 0.000 0.451 846 A N 1.500 124.320 122.820 0.001 0.000 1.855 846 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 846 A C 2.129 179.713 177.584 0.000 0.000 1.191 846 A CA 1.132 53.169 52.037 0.000 0.000 0.613 846 A CB -0.484 18.516 19.000 0.000 0.000 0.829 846 A HN 0.158 nan 8.150 nan 0.000 0.442 847 I N -0.122 120.449 120.570 0.001 0.000 2.248 847 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 847 I C 2.304 178.422 176.117 0.001 0.000 1.107 847 I CA 1.175 62.475 61.300 0.001 0.000 1.373 847 I CB -0.325 37.676 38.000 0.001 0.000 1.055 847 I HN 0.300 nan 8.210 nan 0.000 0.418 848 L N 0.183 121.407 121.223 0.001 0.000 2.141 848 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 848 L C 1.241 178.111 176.870 0.001 0.000 1.094 848 L CA 1.023 55.864 54.840 0.002 0.000 0.763 848 L CB -0.414 41.646 42.059 0.002 0.000 0.908 848 L HN 0.342 nan 8.230 nan 0.000 0.437 849 N N -0.079 118.622 118.700 0.000 0.000 2.378 849 N HA 0.055 4.795 4.740 -0.000 0.000 0.243 849 N C -0.406 175.103 175.510 -0.001 0.000 1.137 849 N CA 0.169 53.219 53.050 -0.000 0.000 0.862 849 N CB 0.245 38.732 38.487 -0.000 0.000 1.116 849 N HN 0.201 nan 8.380 nan 0.000 0.499 850 D N 0.413 120.812 120.400 -0.001 0.000 2.229 850 D HA 0.220 4.860 4.640 -0.000 0.000 0.249 850 D C 0.424 176.722 176.300 -0.003 0.000 1.027 850 D CA 0.027 54.026 54.000 -0.002 0.000 0.923 850 D CB 1.606 42.405 40.800 -0.002 0.000 1.174 850 D HN -0.003 nan 8.370 nan 0.000 0.443 851 T N 1.586 116.137 114.554 -0.004 0.000 2.698 851 T HA 0.245 4.595 4.350 -0.000 0.000 0.295 851 T C 0.053 174.749 174.700 -0.007 0.000 1.007 851 T CA -0.426 61.670 62.100 -0.006 0.000 0.980 851 T CB 0.474 69.338 68.868 -0.007 0.000 1.036 851 T HN 0.129 nan 8.240 nan 0.000 0.526 852 K N 1.775 122.169 120.400 -0.011 0.000 2.656 852 K HA 0.382 4.702 4.320 -0.000 0.000 0.241 852 K C -0.966 175.623 176.600 -0.018 0.000 0.967 852 K CA -0.980 55.299 56.287 -0.013 0.000 0.946 852 K CB 1.085 33.576 32.500 -0.014 0.000 1.164 852 K HN 0.601 nan 8.250 nan 0.000 0.459 853 L N 2.597 123.811 121.223 -0.016 0.000 3.521 853 L HA -0.311 4.029 4.340 -0.000 0.000 0.653 853 L C 0.077 176.935 176.870 -0.020 0.000 1.077 853 L CA 1.775 56.604 54.840 -0.018 0.000 1.144 853 L CB -1.579 40.465 42.059 -0.025 0.000 1.447 853 L HN 1.094 nan 8.230 nan 0.000 0.811 854 T N 0.000 114.545 114.554 -0.016 0.000 0.000 854 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 854 T CA 0.000 62.091 62.100 -0.015 0.000 0.000 854 T CB 0.000 68.858 68.868 -0.016 0.000 0.000 854 T HN 0.000 nan 8.240 nan 0.000 0.000