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_F DATA FIRST_RESID 804 DATA SEQUENCE AQRLQTELDV SEQVQRDFVK LSQTLQVQLE RIRQADSLER IRAILN 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 -0.167 119.634 119.800 0.002 0.000 2.119 805 Q HA -0.138 4.202 4.340 0.000 0.000 0.201 805 Q C 1.812 177.814 176.000 0.003 0.000 0.972 805 Q CA 2.866 58.671 55.803 0.002 0.000 0.847 805 Q CB -0.215 28.525 28.738 0.002 0.000 0.903 805 Q HN 0.700 nan 8.270 nan 0.000 0.433 806 R N -0.305 120.197 120.500 0.003 0.000 2.119 806 R HA 0.057 4.397 4.340 0.000 0.000 0.222 806 R C 2.002 178.304 176.300 0.003 0.000 1.088 806 R CA 1.237 57.339 56.100 0.003 0.000 0.984 806 R CB -1.065 29.237 30.300 0.003 0.000 0.884 806 R HN 0.340 nan 8.270 nan 0.000 0.447 807 L N 0.299 121.523 121.223 0.003 0.000 2.131 807 L HA -0.158 4.182 4.340 0.000 0.000 0.210 807 L C 2.348 179.220 176.870 0.003 0.000 1.092 807 L CA 1.658 56.500 54.840 0.003 0.000 0.759 807 L CB -0.183 41.877 42.059 0.002 0.000 0.903 807 L HN 0.377 nan 8.230 nan 0.000 0.435 808 Q N -0.422 119.380 119.800 0.004 0.000 2.083 808 Q HA -0.173 4.167 4.340 0.000 0.000 0.198 808 Q C 2.095 178.098 176.000 0.005 0.000 0.969 808 Q CA 2.425 58.230 55.803 0.004 0.000 0.838 808 Q CB -0.259 28.482 28.738 0.004 0.000 0.900 808 Q HN 0.594 nan 8.270 nan 0.000 0.436 809 T N -2.148 112.409 114.554 0.005 0.000 2.904 809 T HA -0.095 4.255 4.350 0.000 0.000 0.267 809 T C 1.643 176.347 174.700 0.007 0.000 1.059 809 T CA 1.138 63.242 62.100 0.006 0.000 1.137 809 T CB -0.325 68.547 68.868 0.006 0.000 0.879 809 T HN 0.485 nan 8.240 nan 0.000 0.467 810 E N 0.615 120.819 120.200 0.006 0.000 2.031 810 E HA -0.153 4.197 4.350 0.000 0.000 0.193 810 E C 2.183 178.788 176.600 0.008 0.000 0.994 810 E CA 1.241 57.645 56.400 0.007 0.000 0.800 810 E CB -0.279 29.424 29.700 0.005 0.000 0.752 810 E HN 0.441 nan 8.360 nan 0.000 0.447 811 L N 1.902 123.129 121.223 0.007 0.000 2.013 811 L HA -0.233 4.107 4.340 0.000 0.000 0.212 811 L C 1.745 178.622 176.870 0.011 0.000 1.073 811 L CA 2.295 57.140 54.840 0.008 0.000 0.753 811 L CB -0.573 41.490 42.059 0.006 0.000 0.890 811 L HN 0.135 nan 8.230 nan 0.000 0.432 812 D N -0.723 119.684 120.400 0.010 0.000 2.092 812 D HA -0.193 4.447 4.640 0.000 0.000 0.193 812 D C 2.340 178.649 176.300 0.016 0.000 0.994 812 D CA 1.832 55.839 54.000 0.012 0.000 0.828 812 D CB -0.588 40.218 40.800 0.010 0.000 0.963 812 D HN 0.309 nan 8.370 nan 0.000 0.450 813 V N 0.911 120.835 119.914 0.016 0.000 2.332 813 V HA -0.255 3.865 4.120 0.000 0.000 0.248 813 V C 2.668 178.779 176.094 0.029 0.000 1.055 813 V CA 1.945 64.258 62.300 0.021 0.000 1.038 813 V CB -0.667 31.167 31.823 0.019 0.000 0.651 813 V HN 0.212 nan 8.190 nan 0.000 0.450 814 S N -0.421 115.293 115.700 0.023 0.000 2.359 814 S HA -0.292 4.178 4.470 0.000 0.000 0.223 814 S C 1.981 176.601 174.600 0.033 0.000 1.039 814 S CA 2.240 60.455 58.200 0.024 0.000 1.042 814 S CB -0.322 62.886 63.200 0.014 0.000 0.915 814 S HN 0.729 nan 8.310 nan 0.000 0.439 815 E N 0.090 120.307 120.200 0.027 0.000 2.274 815 E HA -0.121 4.229 4.350 0.000 0.000 0.194 815 E C 2.292 178.914 176.600 0.038 0.000 0.996 815 E CA 0.564 56.982 56.400 0.030 0.000 0.840 815 E CB -0.125 29.588 29.700 0.021 0.000 0.772 815 E HN 0.645 nan 8.360 nan 0.000 0.491 816 Q N 0.622 120.444 119.800 0.036 0.000 2.046 816 Q HA -0.135 4.205 4.340 0.000 0.000 0.200 816 Q C 2.233 178.268 176.000 0.058 0.000 0.975 816 Q CA 1.192 57.017 55.803 0.036 0.000 0.836 816 Q CB 0.259 29.014 28.738 0.028 0.000 0.896 816 Q HN 0.136 nan 8.270 nan 0.000 0.428 817 V N 1.235 121.200 119.914 0.084 0.000 2.307 817 V HA -0.301 3.819 4.120 0.000 0.000 0.245 817 V C 2.472 178.701 176.094 0.224 0.000 1.045 817 V CA 2.207 64.603 62.300 0.160 0.000 1.024 817 V CB -0.904 31.015 31.823 0.160 0.000 0.651 817 V HN 0.513 nan 8.190 nan 0.000 0.449 818 Q N 0.260 120.145 119.800 0.140 0.000 2.133 818 Q HA -0.284 4.056 4.340 0.000 0.000 0.208 818 Q C 2.383 178.462 176.000 0.132 0.000 0.991 818 Q CA 2.109 57.987 55.803 0.125 0.000 0.867 818 Q CB -0.105 28.671 28.738 0.062 0.000 0.911 818 Q HN 0.570 nan 8.270 nan 0.000 0.417 819 R N -0.122 120.432 120.500 0.090 0.000 2.119 819 R HA -0.047 4.293 4.340 0.000 0.000 0.222 819 R C 1.808 178.131 176.300 0.039 0.000 1.088 819 R CA 0.975 57.109 56.100 0.057 0.000 0.984 819 R CB 0.054 30.373 30.300 0.032 0.000 0.884 819 R HN 0.387 nan 8.270 nan 0.000 0.447 820 D N 0.338 120.758 120.400 0.033 0.000 2.123 820 D HA -0.167 4.473 4.640 0.000 0.000 0.196 820 D C 1.549 177.761 176.300 -0.147 0.000 0.992 820 D CA 1.395 55.346 54.000 -0.081 0.000 0.833 820 D CB -0.119 40.596 40.800 -0.142 0.000 0.954 820 D HN 0.142 nan 8.370 nan 0.000 0.455 821 F N 0.345 120.295 119.950 -0.000 0.000 2.335 821 F HA -0.058 4.469 4.527 -0.000 0.000 0.296 821 F C 2.409 178.209 175.800 -0.000 0.000 1.091 821 F CA 0.140 58.140 58.000 -0.000 0.000 1.399 821 F CB -0.279 38.721 39.000 -0.000 0.000 1.067 821 F HN -0.211 nan 8.300 nan 0.000 0.520 822 V N 0.191 120.197 119.914 0.153 0.000 2.252 822 V HA -0.361 3.759 4.120 0.000 0.000 0.249 822 V C 2.375 178.492 176.094 0.038 0.000 1.056 822 V CA 2.019 64.368 62.300 0.082 0.000 1.022 822 V CB -0.523 31.335 31.823 0.058 0.000 0.641 822 V HN 0.170 nan 8.190 nan 0.000 0.445 823 K N -0.444 119.961 120.400 0.009 0.000 2.009 823 K HA -0.202 4.118 4.320 0.000 0.000 0.210 823 K C 1.957 178.540 176.600 -0.029 0.000 1.049 823 K CA 1.619 57.896 56.287 -0.016 0.000 0.929 823 K CB -0.788 31.691 32.500 -0.036 0.000 0.714 823 K HN 0.320 nan 8.250 nan 0.000 0.440 824 L N 0.873 122.056 121.223 -0.066 0.000 2.013 824 L HA -0.259 4.081 4.340 0.000 0.000 0.212 824 L C 2.057 178.921 176.870 -0.010 0.000 1.073 824 L CA 2.438 57.231 54.840 -0.078 0.000 0.753 824 L CB -1.033 40.913 42.059 -0.189 0.000 0.890 824 L HN 0.365 nan 8.230 nan 0.000 0.432 825 S N -1.654 114.066 115.700 0.034 0.000 2.399 825 S HA -0.248 4.222 4.470 0.000 0.000 0.231 825 S C 1.900 176.514 174.600 0.025 0.000 1.022 825 S CA 1.212 59.441 58.200 0.047 0.000 0.983 825 S CB -0.651 62.592 63.200 0.071 0.000 0.803 825 S HN 0.700 nan 8.310 nan 0.000 0.480 826 Q N 0.628 120.437 119.800 0.016 0.000 2.124 826 Q HA -0.062 4.278 4.340 0.000 0.000 0.202 826 Q C 2.305 178.307 176.000 0.003 0.000 0.977 826 Q CA 1.904 57.713 55.803 0.009 0.000 0.850 826 Q CB -0.485 28.256 28.738 0.005 0.000 0.901 826 Q HN 0.661 nan 8.270 nan 0.000 0.429 827 T N 1.123 115.675 114.554 -0.004 0.000 2.701 827 T HA -0.112 4.238 4.350 0.000 0.000 0.263 827 T C 1.690 176.389 174.700 -0.002 0.000 1.040 827 T CA 0.807 62.903 62.100 -0.007 0.000 1.147 827 T CB -0.170 68.687 68.868 -0.018 0.000 0.865 827 T HN 0.045 nan 8.240 nan 0.000 0.426 828 L N 1.529 122.753 121.223 0.001 0.000 2.013 828 L HA -0.144 4.196 4.340 0.000 0.000 0.212 828 L C 2.583 179.458 176.870 0.009 0.000 1.073 828 L CA 1.671 56.515 54.840 0.007 0.000 0.753 828 L CB -1.450 40.619 42.059 0.016 0.000 0.890 828 L HN 0.368 nan 8.230 nan 0.000 0.432 829 Q N -1.318 118.489 119.800 0.011 0.000 2.124 829 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 829 Q C 2.326 178.330 176.000 0.006 0.000 0.977 829 Q CA 1.296 57.105 55.803 0.010 0.000 0.850 829 Q CB -0.183 28.562 28.738 0.012 0.000 0.901 829 Q HN 0.358 nan 8.270 nan 0.000 0.429 830 V N 0.759 120.676 119.914 0.004 0.000 2.358 830 V HA -0.289 3.831 4.120 0.000 0.000 0.246 830 V C 2.290 178.385 176.094 0.002 0.000 1.047 830 V CA 2.042 64.343 62.300 0.002 0.000 1.035 830 V CB -0.513 31.311 31.823 0.000 0.000 0.658 830 V HN 0.398 nan 8.190 nan 0.000 0.452 831 Q N -0.257 119.543 119.800 0.001 0.000 2.050 831 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 831 Q C 2.253 178.255 176.000 0.003 0.000 0.980 831 Q CA 1.906 57.710 55.803 0.001 0.000 0.840 831 Q CB -0.227 28.511 28.738 0.000 0.000 0.898 831 Q HN 0.589 nan 8.270 nan 0.000 0.424 832 L N 0.568 121.793 121.223 0.004 0.000 2.079 832 L HA -0.214 4.126 4.340 0.000 0.000 0.210 832 L C 2.494 179.367 176.870 0.004 0.000 1.081 832 L CA 1.384 56.227 54.840 0.005 0.000 0.752 832 L CB -0.351 41.712 42.059 0.007 0.000 0.896 832 L HN 0.327 nan 8.230 nan 0.000 0.433 833 E N 0.429 120.632 120.200 0.004 0.000 2.152 833 E HA -0.166 4.185 4.350 0.000 0.000 0.192 833 E C 2.216 178.817 176.600 0.002 0.000 0.983 833 E CA 1.214 57.616 56.400 0.003 0.000 0.818 833 E CB 0.067 29.769 29.700 0.003 0.000 0.758 833 E HN 0.243 nan 8.360 nan 0.000 0.467 834 R N -0.246 120.255 120.500 0.002 0.000 2.092 834 R HA 0.050 4.390 4.340 0.000 0.000 0.231 834 R C 2.454 178.755 176.300 0.001 0.000 1.119 834 R CA 1.332 57.432 56.100 0.001 0.000 0.970 834 R CB -0.287 30.013 30.300 0.000 0.000 0.864 834 R HN 0.266 nan 8.270 nan 0.000 0.440 835 I N 0.280 120.851 120.570 0.002 0.000 2.286 835 I HA -0.295 3.875 4.170 0.000 0.000 0.248 835 I C 2.656 178.774 176.117 0.002 0.000 1.115 835 I CA 1.220 62.521 61.300 0.002 0.000 1.392 835 I CB -0.253 37.749 38.000 0.002 0.000 1.065 835 I HN 0.161 nan 8.210 nan 0.000 0.418 836 R N 0.569 121.070 120.500 0.002 0.000 2.148 836 R HA -0.130 4.210 4.340 0.000 0.000 0.223 836 R C 1.964 178.265 176.300 0.002 0.000 1.088 836 R CA 0.935 57.036 56.100 0.002 0.000 0.985 836 R CB 0.142 30.443 30.300 0.003 0.000 0.880 836 R HN 0.327 nan 8.270 nan 0.000 0.451 837 Q N -0.094 119.707 119.800 0.002 0.000 2.425 837 Q HA 0.174 4.514 4.340 0.000 0.000 0.204 837 Q C 0.076 176.077 176.000 0.001 0.000 0.933 837 Q CA 0.447 56.251 55.803 0.001 0.000 0.939 837 Q CB 0.692 29.431 28.738 0.001 0.000 1.044 837 Q HN 0.266 nan 8.270 nan 0.000 0.513 838 A N 2.331 125.151 122.820 0.001 0.000 2.462 838 A HA 0.068 4.389 4.320 0.000 0.000 0.243 838 A C 0.888 178.473 177.584 0.001 0.000 1.076 838 A CA -0.054 51.984 52.037 0.001 0.000 0.773 838 A CB 0.268 19.269 19.000 0.001 0.000 1.010 838 A HN 0.247 nan 8.150 nan 0.000 0.493 839 D N 0.741 121.142 120.400 0.001 0.000 2.240 839 D HA 0.056 4.696 4.640 0.000 0.000 0.206 839 D C 0.669 176.969 176.300 0.001 0.000 0.963 839 D CA 1.069 55.070 54.000 0.001 0.000 0.863 839 D CB 0.197 40.997 40.800 0.000 0.000 0.973 839 D HN 0.379 nan 8.370 nan 0.000 0.501 840 S N -1.205 114.495 115.700 0.001 0.000 2.607 840 S HA 0.355 4.825 4.470 0.000 0.000 0.273 840 S C 0.661 175.261 174.600 0.001 0.000 1.148 840 S CA -0.757 57.444 58.200 0.001 0.000 0.833 840 S CB 1.142 64.343 63.200 0.000 0.000 1.130 840 S HN 0.044 nan 8.310 nan 0.000 0.470 841 L N 1.931 123.155 121.223 0.001 0.000 2.261 841 L HA -0.121 4.219 4.340 0.000 0.000 0.216 841 L C 2.237 179.107 176.870 0.001 0.000 1.114 841 L CA 1.328 56.168 54.840 0.001 0.000 0.777 841 L CB -0.518 41.541 42.059 0.001 0.000 0.910 841 L HN 0.756 nan 8.230 nan 0.000 0.440 842 E N -0.190 120.010 120.200 0.000 0.000 2.000 842 E HA -0.223 4.127 4.350 0.000 0.000 0.199 842 E C 2.325 178.925 176.600 0.000 0.000 1.011 842 E CA 0.844 57.244 56.400 0.000 0.000 0.836 842 E CB -0.156 29.544 29.700 0.000 0.000 0.778 842 E HN 0.242 nan 8.360 nan 0.000 0.462 843 R N 0.735 121.235 120.500 0.000 0.000 2.119 843 R HA -0.185 4.155 4.340 0.000 0.000 0.246 843 R C 2.301 178.601 176.300 0.000 0.000 1.146 843 R CA 1.196 57.296 56.100 -0.000 0.000 0.962 843 R CB -0.714 29.586 30.300 0.000 0.000 0.863 843 R HN 0.315 nan 8.270 nan 0.000 0.442 844 I N 0.860 121.430 120.570 0.000 0.000 2.113 844 I HA -0.342 3.828 4.170 0.000 0.000 0.238 844 I C 2.642 178.759 176.117 0.000 0.000 1.070 844 I CA 1.727 63.027 61.300 0.001 0.000 1.332 844 I CB -0.386 37.614 38.000 0.001 0.000 1.044 844 I HN 0.249 nan 8.210 nan 0.000 0.402 845 R N 1.739 122.239 120.500 0.000 0.000 2.152 845 R HA -0.101 4.239 4.340 0.000 0.000 0.232 845 R C 2.154 178.454 176.300 -0.000 0.000 1.117 845 R CA 1.355 57.455 56.100 0.000 0.000 0.981 845 R CB -0.651 29.649 30.300 0.000 0.000 0.870 845 R HN 0.295 nan 8.270 nan 0.000 0.451 846 A N 2.014 124.834 122.820 -0.000 0.000 1.898 846 A HA -0.048 4.272 4.320 0.000 0.000 0.216 846 A C 2.240 179.823 177.584 -0.001 0.000 1.181 846 A CA 1.251 53.288 52.037 -0.001 0.000 0.620 846 A CB -0.395 18.604 19.000 -0.001 0.000 0.819 846 A HN 0.316 nan 8.150 nan 0.000 0.442 847 I N -0.185 120.384 120.570 -0.001 0.000 2.252 847 I HA -0.174 3.997 4.170 0.000 0.000 0.245 847 I C 1.362 177.478 176.117 -0.001 0.000 1.102 847 I CA 0.599 61.898 61.300 -0.001 0.000 1.385 847 I CB -0.230 37.769 38.000 -0.000 0.000 1.064 847 I HN 0.157 nan 8.210 nan 0.000 0.414 848 L N 1.006 122.229 121.223 -0.001 0.000 2.700 848 L HA 0.025 4.365 4.340 0.000 0.000 0.240 848 L C 0.421 177.290 176.870 -0.001 0.000 1.162 848 L CA 1.134 55.973 54.840 -0.001 0.000 0.874 848 L CB -2.401 39.658 42.059 0.000 0.000 1.001 848 L HN 0.374 nan 8.230 nan 0.000 0.447 849 N N 0.000 118.699 118.700 -0.002 0.000 1.763 849 N HA 0.000 4.740 4.740 0.000 0.000 0.220 849 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 849 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 849 N HN 0.000 nan 8.380 nan 0.000 0.667