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 2bfy_1_D DATA FIRST_RESID 805 DATA SEQUENCE NLLTQAIRQQ YYKPIDVDRM YGTIDSPKLE ELFN 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 805 N HA 0.000 nan 4.740 nan 0.000 0.220 805 N C 0.000 175.518 175.510 0.014 0.000 1.280 805 N CA 0.000 53.056 53.050 0.010 0.000 0.885 805 N CB 0.000 38.493 38.487 0.010 0.000 1.341 806 L N 1.676 122.908 121.223 0.015 0.000 2.928 806 L HA 0.453 4.794 4.340 0.002 0.000 0.246 806 L C 1.226 178.109 176.870 0.022 0.000 1.239 806 L CA 0.445 55.297 54.840 0.019 0.000 1.035 806 L CB -0.933 41.137 42.059 0.018 0.000 1.360 806 L HN 0.453 nan 8.230 nan 0.000 0.529 807 L N -2.092 119.143 121.223 0.020 0.000 2.433 807 L HA 0.035 4.376 4.340 0.002 0.000 0.200 807 L C 2.042 178.926 176.870 0.024 0.000 1.059 807 L CA 0.454 55.307 54.840 0.021 0.000 0.835 807 L CB -0.149 41.919 42.059 0.015 0.000 1.076 807 L HN 0.116 nan 8.230 nan 0.000 0.481 808 T N -0.307 114.259 114.554 0.020 0.000 2.720 808 T HA -0.252 4.100 4.350 0.002 0.000 0.268 808 T C 1.767 176.487 174.700 0.034 0.000 1.037 808 T CA 1.504 63.617 62.100 0.021 0.000 1.144 808 T CB -0.143 68.735 68.868 0.015 0.000 0.864 808 T HN 0.304 nan 8.240 nan 0.000 0.444 809 Q N 0.003 119.824 119.800 0.035 0.000 2.297 809 Q HA 0.131 4.473 4.340 0.002 0.000 0.204 809 Q C 2.515 178.550 176.000 0.058 0.000 0.962 809 Q CA 0.917 56.748 55.803 0.047 0.000 0.879 809 Q CB -0.118 28.642 28.738 0.036 0.000 0.947 809 Q HN 0.535 nan 8.270 nan 0.000 0.462 810 A N 0.532 123.381 122.820 0.048 0.000 1.930 810 A HA -0.062 4.260 4.320 0.002 0.000 0.215 810 A C 1.923 179.544 177.584 0.062 0.000 1.176 810 A CA 0.603 52.671 52.037 0.051 0.000 0.632 810 A CB -0.264 18.760 19.000 0.039 0.000 0.819 810 A HN 0.258 nan 8.150 nan 0.000 0.445 811 I N -0.849 119.754 120.570 0.054 0.000 2.315 811 I HA -0.211 3.961 4.170 0.002 0.000 0.248 811 I C 2.664 178.830 176.117 0.081 0.000 1.117 811 I CA 1.498 62.831 61.300 0.054 0.000 1.404 811 I CB -0.256 37.762 38.000 0.030 0.000 1.071 811 I HN 0.364 nan 8.210 nan 0.000 0.419 812 R N 0.989 121.549 120.500 0.101 0.000 2.075 812 R HA -0.169 4.172 4.340 0.002 0.000 0.232 812 R C 2.233 178.699 176.300 0.276 0.000 1.126 812 R CA 1.362 57.569 56.100 0.178 0.000 0.963 812 R CB -0.051 30.361 30.300 0.188 0.000 0.858 812 R HN 0.418 nan 8.270 nan 0.000 0.435 813 Q N -0.212 119.706 119.800 0.197 0.000 2.224 813 Q HA -0.177 4.165 4.340 0.002 0.000 0.203 813 Q C 2.031 178.124 176.000 0.155 0.000 0.970 813 Q CA 1.156 57.075 55.803 0.193 0.000 0.865 813 Q CB 0.057 28.866 28.738 0.119 0.000 0.922 813 Q HN 0.517 nan 8.270 nan 0.000 0.445 814 Q N -0.324 119.547 119.800 0.118 0.000 2.119 814 Q HA -0.187 4.155 4.340 0.002 0.000 0.201 814 Q C 1.746 177.781 176.000 0.059 0.000 0.972 814 Q CA 1.163 57.015 55.803 0.081 0.000 0.847 814 Q CB -0.036 28.745 28.738 0.072 0.000 0.903 814 Q HN 0.389 nan 8.270 nan 0.000 0.433 815 Y N -0.522 119.731 120.300 -0.080 0.000 2.145 815 Y HA -0.274 4.277 4.550 0.002 0.000 0.286 815 Y C 1.348 177.082 175.900 -0.276 0.000 1.145 815 Y CA 1.747 59.709 58.100 -0.229 0.000 1.148 815 Y CB -0.210 38.009 38.460 -0.401 0.000 0.981 815 Y HN 0.136 nan 8.280 nan 0.000 0.507 816 Y N -0.109 120.231 120.300 0.066 0.000 2.420 816 Y HA 0.102 4.655 4.550 0.004 0.000 0.292 816 Y C 0.732 176.601 175.900 -0.052 0.000 1.119 816 Y CA 0.754 58.840 58.100 -0.023 0.000 1.229 816 Y CB 0.186 38.696 38.460 0.084 0.000 1.026 816 Y HN -0.135 nan 8.280 nan 0.000 0.554 817 K N 1.025 121.485 120.400 0.101 0.000 2.682 817 K HA 0.279 4.600 4.320 0.002 0.000 0.189 817 K C -2.826 173.780 176.600 0.010 0.000 1.062 817 K CA -1.699 54.619 56.287 0.051 0.000 0.997 817 K CB 0.842 33.382 32.500 0.067 0.000 1.405 817 K HN -0.072 nan 8.250 nan 0.000 0.588 818 P HA 0.064 nan 4.420 nan 0.000 0.268 818 P C -0.078 177.214 177.300 -0.012 0.000 1.205 818 P CA 0.099 63.179 63.100 -0.034 0.000 0.771 818 P CB 0.709 32.366 31.700 -0.072 0.000 0.858 819 I N 1.251 121.822 120.570 0.002 0.000 2.934 819 I HA 0.167 4.338 4.170 0.002 0.000 0.315 819 I C 0.916 177.025 176.117 -0.013 0.000 0.997 819 I CA -0.455 60.841 61.300 -0.007 0.000 1.184 819 I CB 0.661 38.660 38.000 -0.001 0.000 1.400 819 I HN 0.237 nan 8.210 nan 0.000 0.549 820 D N 2.808 123.187 120.400 -0.035 0.000 2.608 820 D HA 0.069 4.710 4.640 0.002 0.000 0.224 820 D C 1.233 177.506 176.300 -0.044 0.000 1.123 820 D CA -0.094 53.885 54.000 -0.035 0.000 1.030 820 D CB 0.503 41.276 40.800 -0.045 0.000 1.093 820 D HN 0.428 nan 8.370 nan 0.000 0.497 821 V N 0.316 120.237 119.914 0.011 0.000 2.392 821 V HA -0.216 3.906 4.120 0.002 0.000 0.249 821 V C 1.506 177.648 176.094 0.081 0.000 1.059 821 V CA 1.381 63.738 62.300 0.094 0.000 1.051 821 V CB -0.264 31.676 31.823 0.195 0.000 0.658 821 V HN 0.213 nan 8.190 nan 0.000 0.455 822 D N 0.359 120.784 120.400 0.042 0.000 2.218 822 D HA -0.172 4.470 4.640 0.002 0.000 0.204 822 D C 2.250 178.557 176.300 0.011 0.000 0.976 822 D CA 1.979 56.000 54.000 0.035 0.000 0.853 822 D CB -0.032 40.779 40.800 0.018 0.000 0.939 822 D HN 0.627 nan 8.370 nan 0.000 0.481 823 R N -0.369 120.116 120.500 -0.025 0.000 2.103 823 R HA 0.068 4.409 4.340 0.002 0.000 0.212 823 R C 2.017 178.257 176.300 -0.100 0.000 1.107 823 R CA 0.056 56.128 56.100 -0.047 0.000 1.025 823 R CB -0.087 30.183 30.300 -0.051 0.000 0.929 823 R HN -0.112 nan 8.270 nan 0.000 0.456 824 M N -0.291 119.192 119.600 -0.195 0.000 2.374 824 M HA -0.037 4.444 4.480 0.002 0.000 0.264 824 M C 0.399 176.357 176.300 -0.571 0.000 1.067 824 M CA 1.789 56.837 55.300 -0.421 0.000 1.103 824 M CB 0.134 32.375 32.600 -0.598 0.000 1.402 824 M HN 0.283 nan 8.290 nan 0.000 0.444 825 Y N -3.665 116.634 120.300 -0.002 0.000 2.640 825 Y HA 0.341 4.895 4.550 0.006 0.000 0.274 825 Y C 2.038 177.937 175.900 -0.000 0.000 1.164 825 Y CA -0.014 58.085 58.100 -0.001 0.000 1.189 825 Y CB -0.478 37.981 38.460 -0.001 0.000 1.333 825 Y HN 0.087 nan 8.280 nan 0.000 0.494 826 G N -0.472 108.410 108.800 0.136 0.000 2.708 826 G HA2 -0.071 3.890 3.960 0.002 0.000 0.210 826 G HA3 -0.071 3.890 3.960 0.002 0.000 0.210 826 G C 1.122 176.050 174.900 0.047 0.000 1.141 826 G CA 1.550 46.699 45.100 0.080 0.000 0.788 826 G HN 0.282 nan 8.290 nan 0.000 0.531 827 T N 0.547 115.123 114.554 0.036 0.000 3.000 827 T HA 0.212 4.563 4.350 0.002 0.000 0.248 827 T C 0.683 175.397 174.700 0.023 0.000 1.034 827 T CA -0.362 61.749 62.100 0.017 0.000 1.060 827 T CB 0.376 69.241 68.868 -0.005 0.000 0.983 827 T HN 0.028 nan 8.240 nan 0.000 0.482 828 I N 3.199 123.792 120.570 0.039 0.000 2.618 828 I HA 0.059 4.231 4.170 0.002 0.000 0.284 828 I C 0.575 176.716 176.117 0.040 0.000 1.146 828 I CA -0.716 60.610 61.300 0.043 0.000 1.425 828 I CB 0.136 38.180 38.000 0.074 0.000 1.383 828 I HN 0.109 nan 8.210 nan 0.000 0.562 829 D N 3.982 124.399 120.400 0.028 0.000 2.378 829 D HA 0.214 4.855 4.640 0.002 0.000 0.238 829 D C 0.006 176.320 176.300 0.024 0.000 1.180 829 D CA 0.438 54.451 54.000 0.023 0.000 0.895 829 D CB 0.731 41.541 40.800 0.016 0.000 1.192 829 D HN 0.619 nan 8.370 nan 0.000 0.438 830 S N -0.191 115.521 115.700 0.020 0.000 2.569 830 S HA 0.636 5.107 4.470 0.002 0.000 0.280 830 S C -2.717 171.889 174.600 0.010 0.000 1.111 830 S CA -1.231 56.978 58.200 0.015 0.000 0.887 830 S CB 1.930 65.141 63.200 0.018 0.000 1.095 830 S HN 0.233 nan 8.310 nan 0.000 0.476 831 P HA 0.226 nan 4.420 nan 0.000 0.269 831 P C -0.738 176.569 177.300 0.010 0.000 1.209 831 P CA -0.350 62.748 63.100 -0.002 0.000 0.776 831 P CB 0.416 32.103 31.700 -0.021 0.000 0.876 832 K N 1.264 121.674 120.400 0.016 0.000 2.276 832 K HA 0.103 4.425 4.320 0.002 0.000 0.259 832 K C 1.625 178.255 176.600 0.051 0.000 1.001 832 K CA -0.425 55.881 56.287 0.031 0.000 0.927 832 K CB 0.372 32.890 32.500 0.029 0.000 0.969 832 K HN 0.391 nan 8.250 nan 0.000 0.490 833 L N 1.629 122.899 121.223 0.078 0.000 2.131 833 L HA -0.199 4.143 4.340 0.002 0.000 0.210 833 L C 2.120 179.111 176.870 0.201 0.000 1.092 833 L CA 1.359 56.288 54.840 0.149 0.000 0.759 833 L CB -0.345 41.795 42.059 0.135 0.000 0.903 833 L HN 0.697 nan 8.230 nan 0.000 0.435 834 E N 0.250 120.525 120.200 0.125 0.000 2.077 834 E HA -0.232 4.120 4.350 0.002 0.000 0.193 834 E C 2.036 178.703 176.600 0.111 0.000 0.989 834 E CA 1.278 57.752 56.400 0.122 0.000 0.800 834 E CB -0.048 29.693 29.700 0.068 0.000 0.746 834 E HN 0.579 nan 8.360 nan 0.000 0.452 835 E N 0.889 121.123 120.200 0.056 0.000 2.085 835 E HA -0.191 4.161 4.350 0.002 0.000 0.194 835 E C 2.279 178.849 176.600 -0.050 0.000 0.994 835 E CA 0.803 57.208 56.400 0.008 0.000 0.801 835 E CB -0.193 29.502 29.700 -0.009 0.000 0.743 835 E HN 0.246 nan 8.360 nan 0.000 0.453 836 L N -0.381 120.778 121.223 -0.106 0.000 2.081 836 L HA -0.214 4.127 4.340 0.002 0.000 0.212 836 L C 1.816 178.283 176.870 -0.673 0.000 1.080 836 L CA 1.408 55.984 54.840 -0.441 0.000 0.754 836 L CB -0.299 41.378 42.059 -0.637 0.000 0.893 836 L HN 0.142 nan 8.230 nan 0.000 0.433 837 F N -2.365 117.584 119.950 -0.001 0.000 2.423 837 F HA 0.325 4.849 4.527 -0.005 0.000 0.269 837 F C 1.017 176.817 175.800 -0.001 0.000 0.880 837 F CA 0.358 58.357 58.000 -0.001 0.000 1.134 837 F CB -0.443 38.556 39.000 -0.001 0.000 1.143 837 F HN 0.008 nan 8.300 nan 0.000 0.802 838 N N 0.000 118.844 118.700 0.241 0.000 1.763 838 N HA 0.000 4.741 4.740 0.002 0.000 0.220 838 N CA 0.000 nan 53.050 nan 0.000 0.885 838 N CB 0.000 nan 38.487 nan 0.000 1.341 838 N HN 0.000 nan 8.380 nan 0.000 0.667