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 2bti_1_B DATA FIRST_RESID -2 DATA SEQUENCE GSXXLILTRR VGETLXIGDE VTVTVLGVKG NQVRIGVNAP KEVSVHREEI DATA SEQUENCE YQRIQAEKS 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 -2 G C 0.000 174.898 174.900 -0.003 0.000 0.946 -2 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 3 I N 6.255 126.824 120.570 -0.002 0.000 2.354 3 I HA 0.672 4.843 4.170 0.002 0.000 0.292 3 I C -0.291 175.825 176.117 -0.002 0.000 0.989 3 I CA -0.624 60.675 61.300 -0.002 0.000 1.188 3 I CB 1.435 39.435 38.000 -0.001 0.000 1.342 3 I HN 0.679 nan 8.210 nan 0.000 0.457 4 L N 2.650 123.872 121.223 -0.002 0.000 2.502 4 L HA 0.766 5.107 4.340 0.002 0.000 0.253 4 L C -0.979 175.890 176.870 -0.001 0.000 1.070 4 L CA -0.638 54.201 54.840 -0.002 0.000 0.871 4 L CB 2.329 44.387 42.059 -0.002 0.000 1.487 4 L HN 0.247 nan 8.230 nan 0.000 0.408 5 T N 0.794 115.347 114.554 -0.001 0.000 2.856 5 T HA 0.683 5.034 4.350 0.002 0.000 0.283 5 T C -0.746 173.953 174.700 -0.001 0.000 1.008 5 T CA -0.653 61.446 62.100 -0.001 0.000 0.997 5 T CB 1.317 70.185 68.868 -0.001 0.000 0.992 5 T HN 0.437 nan 8.240 nan 0.000 0.454 6 R N 2.359 122.858 120.500 -0.001 0.000 2.538 6 R HA 0.432 4.773 4.340 0.002 0.000 0.292 6 R C -0.440 175.859 176.300 -0.001 0.000 1.008 6 R CA -0.712 55.387 56.100 -0.002 0.000 0.896 6 R CB 2.298 32.596 30.300 -0.002 0.000 1.187 6 R HN 0.601 nan 8.270 nan 0.000 0.440 7 R N 0.576 121.075 120.500 -0.001 0.000 2.543 7 R HA 0.379 4.720 4.340 0.002 0.000 0.268 7 R C 0.118 176.417 176.300 -0.001 0.000 1.067 7 R CA -0.867 55.233 56.100 -0.001 0.000 1.142 7 R CB 0.836 31.136 30.300 -0.001 0.000 1.110 7 R HN 0.185 nan 8.270 nan 0.000 0.549 8 V N 1.817 121.731 119.914 -0.001 0.000 2.644 8 V HA -0.001 4.120 4.120 0.002 0.000 0.305 8 V C 1.457 177.550 176.094 -0.001 0.000 1.053 8 V CA 2.159 64.459 62.300 -0.001 0.000 1.186 8 V CB 0.574 32.396 31.823 -0.001 0.000 0.895 8 V HN 1.134 nan 8.190 nan 0.000 0.490 9 G N 3.444 112.243 108.800 -0.002 0.000 2.217 9 G HA2 -0.194 3.767 3.960 0.002 0.000 0.246 9 G HA3 -0.194 3.767 3.960 0.002 0.000 0.246 9 G C 0.080 174.979 174.900 -0.002 0.000 0.990 9 G CA 0.198 45.297 45.100 -0.002 0.000 0.627 9 G HN 0.669 nan 8.290 nan 0.000 0.522 10 E N 0.571 120.769 120.200 -0.002 0.000 2.283 10 E HA 0.608 4.959 4.350 0.002 0.000 0.271 10 E C -0.310 176.288 176.600 -0.003 0.000 1.031 10 E CA -0.020 56.379 56.400 -0.003 0.000 0.868 10 E CB 1.255 30.954 29.700 -0.002 0.000 1.094 10 E HN 0.156 nan 8.360 nan 0.000 0.401 11 T N 1.399 115.951 114.554 -0.004 0.000 2.906 11 T HA 0.528 4.879 4.350 0.002 0.000 0.295 11 T C -0.778 173.920 174.700 -0.005 0.000 1.075 11 T CA -0.737 61.360 62.100 -0.004 0.000 1.005 11 T CB 0.941 69.806 68.868 -0.005 0.000 1.136 11 T HN 0.384 nan 8.240 nan 0.000 0.498 15 G N 5.182 113.977 108.800 -0.009 0.000 2.569 15 G HA2 -0.219 3.742 3.960 0.002 0.000 0.259 15 G HA3 -0.219 3.742 3.960 0.002 0.000 0.259 15 G C 0.043 174.939 174.900 -0.008 0.000 1.263 15 G CA 0.509 45.604 45.100 -0.008 0.000 0.928 15 G HN 0.659 nan 8.290 nan 0.000 0.572 16 D N 0.627 121.022 120.400 -0.007 0.000 2.398 16 D HA 0.151 4.792 4.640 0.002 0.000 0.210 16 D C 1.744 178.039 176.300 -0.008 0.000 1.094 16 D CA 0.672 54.668 54.000 -0.007 0.000 0.839 16 D CB 0.552 41.349 40.800 -0.006 0.000 0.963 16 D HN 0.651 nan 8.370 nan 0.000 0.506 17 E N 0.014 120.208 120.200 -0.009 0.000 2.562 17 E HA 0.150 4.501 4.350 0.002 0.000 0.214 17 E C -0.147 176.446 176.600 -0.013 0.000 0.979 17 E CA 0.051 56.445 56.400 -0.010 0.000 1.002 17 E CB 2.087 31.780 29.700 -0.011 0.000 1.048 17 E HN -0.098 nan 8.360 nan 0.000 0.488 18 V N 1.575 121.481 119.914 -0.013 0.000 2.588 18 V HA 0.362 4.483 4.120 0.002 0.000 0.304 18 V C -0.120 175.966 176.094 -0.013 0.000 1.042 18 V CA -0.740 61.551 62.300 -0.015 0.000 0.877 18 V CB 1.864 33.676 31.823 -0.018 0.000 0.996 18 V HN 0.165 nan 8.190 nan 0.000 0.425 19 T N 1.285 115.831 114.554 -0.013 0.000 2.893 19 T HA 0.820 5.171 4.350 0.002 0.000 0.293 19 T C -1.069 173.623 174.700 -0.012 0.000 1.027 19 T CA -0.743 61.350 62.100 -0.011 0.000 0.988 19 T CB 1.846 70.708 68.868 -0.009 0.000 1.043 19 T HN 0.325 nan 8.240 nan 0.000 0.461 20 V N 2.746 122.654 119.914 -0.010 0.000 2.444 20 V HA 0.633 4.754 4.120 0.002 0.000 0.294 20 V C -0.144 175.945 176.094 -0.007 0.000 1.022 20 V CA -0.598 61.697 62.300 -0.010 0.000 0.850 20 V CB 1.891 33.709 31.823 -0.010 0.000 0.992 20 V HN 1.173 nan 8.190 nan 0.000 0.426 21 T N 3.760 118.309 114.554 -0.007 0.000 2.841 21 T HA 0.479 4.830 4.350 0.002 0.000 0.283 21 T C -0.305 174.393 174.700 -0.004 0.000 1.000 21 T CA -0.469 61.628 62.100 -0.005 0.000 0.977 21 T CB 1.883 70.748 68.868 -0.005 0.000 0.979 21 T HN 0.301 nan 8.240 nan 0.000 0.446 22 V N 4.964 124.876 119.914 -0.003 0.000 2.427 22 V HA 0.170 4.291 4.120 0.002 0.000 0.268 22 V C 1.010 177.103 176.094 -0.002 0.000 1.046 22 V CA 0.084 62.382 62.300 -0.002 0.000 0.970 22 V CB 0.368 32.190 31.823 -0.002 0.000 1.001 22 V HN 0.828 nan 8.190 nan 0.000 0.476 23 L N 4.276 125.498 121.223 -0.002 0.000 2.513 23 L HA 0.511 4.852 4.340 0.002 0.000 0.222 23 L C 1.013 177.883 176.870 -0.001 0.000 1.096 23 L CA 0.638 55.477 54.840 -0.002 0.000 0.857 23 L CB 0.223 42.281 42.059 -0.002 0.000 1.026 23 L HN 0.808 nan 8.230 nan 0.000 0.469 24 G N -0.726 108.073 108.800 -0.000 0.000 2.387 24 G HA2 0.449 4.410 3.960 0.002 0.000 0.294 24 G HA3 0.449 4.410 3.960 0.002 0.000 0.294 24 G C -2.028 172.873 174.900 0.001 0.000 1.509 24 G CA -0.451 44.649 45.100 0.000 0.000 0.806 24 G HN -0.316 nan 8.290 nan 0.000 0.546 25 V N 0.599 120.513 119.914 0.001 0.000 2.686 25 V HA 0.735 4.856 4.120 0.002 0.000 0.306 25 V C -0.336 175.759 176.094 0.001 0.000 1.065 25 V CA -0.835 61.466 62.300 0.001 0.000 0.894 25 V CB 2.022 33.845 31.823 0.001 0.000 1.004 25 V HN 0.861 nan 8.190 nan 0.000 0.424 26 K N 3.445 123.846 120.400 0.002 0.000 2.664 26 K HA 0.591 4.912 4.320 0.002 0.000 0.234 26 K C 0.638 177.240 176.600 0.002 0.000 0.980 26 K CA 0.477 56.766 56.287 0.002 0.000 0.996 26 K CB 1.095 33.596 32.500 0.002 0.000 1.190 26 K HN 1.089 nan 8.250 nan 0.000 0.479 27 G N 3.812 112.613 108.800 0.002 0.000 2.557 27 G HA2 -0.406 3.555 3.960 0.002 0.000 0.292 27 G HA3 -0.406 3.555 3.960 0.002 0.000 0.292 27 G C 0.274 175.176 174.900 0.002 0.000 1.162 27 G CA 0.505 45.606 45.100 0.002 0.000 0.964 27 G HN 0.751 nan 8.290 nan 0.000 0.541 28 N N 2.154 120.856 118.700 0.003 0.000 2.203 28 N HA 0.098 4.839 4.740 0.002 0.000 0.207 28 N C 0.634 176.147 175.510 0.004 0.000 1.130 28 N CA 0.920 53.972 53.050 0.003 0.000 0.861 28 N CB 0.181 38.670 38.487 0.004 0.000 1.005 28 N HN 0.982 nan 8.380 nan 0.000 0.507 29 Q N 0.145 119.947 119.800 0.004 0.000 2.282 29 Q HA 0.613 4.954 4.340 0.002 0.000 0.260 29 Q C -1.052 174.950 176.000 0.003 0.000 0.964 29 Q CA -0.950 54.855 55.803 0.004 0.000 0.880 29 Q CB 2.379 31.120 28.738 0.005 0.000 1.286 29 Q HN -0.147 nan 8.270 nan 0.000 0.445 30 V N 2.135 122.051 119.914 0.004 0.000 2.495 30 V HA 0.418 4.539 4.120 0.002 0.000 0.298 30 V C -0.383 175.713 176.094 0.003 0.000 1.031 30 V CA -0.884 61.418 62.300 0.003 0.000 0.871 30 V CB 1.582 33.406 31.823 0.002 0.000 0.988 30 V HN 0.702 nan 8.190 nan 0.000 0.432 31 R N 4.307 124.808 120.500 0.002 0.000 2.234 31 R HA 0.622 4.963 4.340 0.002 0.000 0.324 31 R C -1.010 175.290 176.300 -0.000 0.000 1.054 31 R CA 0.016 56.116 56.100 0.001 0.000 0.912 31 R CB 0.270 30.571 30.300 0.001 0.000 1.030 31 R HN 0.693 nan 8.270 nan 0.000 0.455 32 I N 2.764 123.334 120.570 -0.000 0.000 2.509 32 I HA 0.472 4.643 4.170 0.002 0.000 0.293 32 I C 0.376 176.491 176.117 -0.004 0.000 1.020 32 I CA -1.075 60.224 61.300 -0.002 0.000 1.088 32 I CB 2.489 40.487 38.000 -0.002 0.000 1.267 32 I HN 0.699 nan 8.210 nan 0.000 0.430 33 G N 4.926 113.723 108.800 -0.006 0.000 2.416 33 G HA2 0.624 4.585 3.960 0.002 0.000 0.324 33 G HA3 0.624 4.585 3.960 0.002 0.000 0.324 33 G C -1.099 173.795 174.900 -0.010 0.000 1.194 33 G CA -0.340 44.756 45.100 -0.007 0.000 0.922 33 G HN 0.323 nan 8.290 nan 0.000 0.467 34 V N 3.236 123.142 119.914 -0.013 0.000 2.487 34 V HA 0.407 4.528 4.120 0.002 0.000 0.298 34 V C -0.718 175.364 176.094 -0.019 0.000 1.028 34 V CA -1.206 61.084 62.300 -0.017 0.000 0.860 34 V CB 1.807 33.617 31.823 -0.023 0.000 0.991 34 V HN 0.691 nan 8.190 nan 0.000 0.427 35 N N 3.505 122.194 118.700 -0.018 0.000 2.446 35 N HA 0.795 5.536 4.740 0.002 0.000 0.265 35 N C -0.510 174.988 175.510 -0.020 0.000 0.975 35 N CA -0.035 53.005 53.050 -0.017 0.000 0.928 35 N CB 2.292 40.771 38.487 -0.013 0.000 1.160 35 N HN 0.888 nan 8.380 nan 0.000 0.495 36 A N 2.918 125.724 122.820 -0.023 0.000 2.587 36 A HA 0.712 5.033 4.320 0.002 0.000 0.293 36 A C -2.669 174.901 177.584 -0.023 0.000 1.087 36 A CA -1.063 50.959 52.037 -0.025 0.000 0.692 36 A CB 1.316 20.296 19.000 -0.034 0.000 1.291 36 A HN 0.381 nan 8.150 nan 0.000 0.407 37 P HA 0.211 nan 4.420 nan 0.000 0.272 37 P C 0.236 177.524 177.300 -0.020 0.000 1.223 37 P CA -0.192 62.898 63.100 -0.017 0.000 0.784 37 P CB 0.785 32.477 31.700 -0.014 0.000 0.923 38 K N 1.034 121.424 120.400 -0.016 0.000 2.107 38 K HA -0.196 4.125 4.320 0.002 0.000 0.211 38 K C 1.503 178.093 176.600 -0.017 0.000 1.049 38 K CA 1.835 58.112 56.287 -0.016 0.000 0.927 38 K CB -0.140 32.354 32.500 -0.011 0.000 0.714 38 K HN 0.603 nan 8.250 nan 0.000 0.452 39 E N 0.820 121.012 120.200 -0.013 0.000 2.494 39 E HA -0.017 4.334 4.350 0.002 0.000 0.193 39 E C -0.131 176.461 176.600 -0.014 0.000 1.074 39 E CA 0.266 56.661 56.400 -0.009 0.000 0.867 39 E CB -0.010 29.688 29.700 -0.004 0.000 0.924 39 E HN -0.020 nan 8.360 nan 0.000 0.502 40 V N 2.654 122.552 119.914 -0.026 0.000 2.334 40 V HA 0.146 4.267 4.120 0.002 0.000 0.281 40 V C 0.221 176.277 176.094 -0.064 0.000 1.016 40 V CA -0.718 61.561 62.300 -0.036 0.000 0.832 40 V CB 1.352 33.154 31.823 -0.034 0.000 0.999 40 V HN 0.276 nan 8.190 nan 0.000 0.439 41 S N 5.032 120.686 115.700 -0.077 0.000 2.564 41 S HA 0.591 5.062 4.470 0.002 0.000 0.278 41 S C -0.488 173.968 174.600 -0.240 0.000 1.333 41 S CA -0.568 57.524 58.200 -0.179 0.000 1.048 41 S CB 1.469 64.588 63.200 -0.134 0.000 0.900 41 S HN 0.421 nan 8.310 nan 0.000 0.505 42 V N 4.682 124.384 119.914 -0.355 0.000 2.407 42 V HA 0.453 4.574 4.120 0.002 0.000 0.291 42 V C -0.599 175.284 176.094 -0.352 0.000 1.018 42 V CA -0.571 61.581 62.300 -0.246 0.000 0.842 42 V CB 1.012 32.754 31.823 -0.136 0.000 0.996 42 V HN 0.927 nan 8.190 nan 0.000 0.426 43 H N 3.381 122.435 119.070 -0.028 0.000 2.690 43 H HA 0.548 5.103 4.556 -0.001 0.000 0.368 43 H C -0.359 174.976 175.328 0.011 0.000 1.150 43 H CA -0.825 55.228 56.048 0.009 0.000 1.174 43 H CB 2.313 32.083 29.762 0.013 0.000 1.684 43 H HN 0.482 nan 8.280 nan 0.000 0.538 44 R N 1.292 121.905 120.500 0.190 0.000 2.267 44 R HA 0.023 4.364 4.340 0.002 0.000 0.319 44 R C 1.369 177.748 176.300 0.132 0.000 1.067 44 R CA -0.150 56.018 56.100 0.113 0.000 0.936 44 R CB 1.294 31.647 30.300 0.089 0.000 1.006 44 R HN 0.759 nan 8.270 nan 0.000 0.452 45 E N 3.233 123.488 120.200 0.092 0.000 2.086 45 E HA -0.295 4.056 4.350 0.002 0.000 0.200 45 E C 1.413 178.079 176.600 0.109 0.000 1.012 45 E CA 1.890 58.349 56.400 0.097 0.000 0.812 45 E CB 0.251 29.985 29.700 0.057 0.000 0.743 45 E HN 0.652 nan 8.360 nan 0.000 0.453 46 E N 0.626 120.870 120.200 0.073 0.000 2.265 46 E HA -0.193 4.158 4.350 0.002 0.000 0.196 46 E C 1.984 178.612 176.600 0.047 0.000 0.996 46 E CA 0.829 57.260 56.400 0.052 0.000 0.832 46 E CB -0.156 29.565 29.700 0.036 0.000 0.756 46 E HN 0.387 nan 8.360 nan 0.000 0.491 47 I N 0.384 120.995 120.570 0.070 0.000 2.400 47 I HA -0.142 4.029 4.170 0.002 0.000 0.248 47 I C 2.433 178.566 176.117 0.027 0.000 1.109 47 I CA 0.691 62.024 61.300 0.054 0.000 1.425 47 I CB -1.400 36.651 38.000 0.086 0.000 1.094 47 I HN 0.053 nan 8.210 nan 0.000 0.425 48 Y N 2.201 122.454 120.300 -0.078 0.000 2.224 48 Y HA -0.255 4.297 4.550 0.002 0.000 0.289 48 Y C 2.700 178.525 175.900 -0.126 0.000 1.146 48 Y CA 1.809 59.789 58.100 -0.199 0.000 1.182 48 Y CB -0.211 38.092 38.460 -0.262 0.000 0.983 48 Y HN 0.220 nan 8.280 nan 0.000 0.524 49 Q N -0.357 119.430 119.800 -0.022 0.000 2.124 49 Q HA -0.190 4.151 4.340 0.002 0.000 0.202 49 Q C 2.331 178.253 176.000 -0.131 0.000 0.977 49 Q CA 1.612 57.372 55.803 -0.072 0.000 0.850 49 Q CB -0.121 28.628 28.738 0.018 0.000 0.901 49 Q HN 0.483 nan 8.270 nan 0.000 0.429 50 R N 0.148 120.588 120.500 -0.099 0.000 2.075 50 R HA -0.087 4.254 4.340 0.002 0.000 0.232 50 R C 2.255 178.473 176.300 -0.136 0.000 1.126 50 R CA 1.174 57.220 56.100 -0.089 0.000 0.963 50 R CB -0.282 29.987 30.300 -0.052 0.000 0.858 50 R HN 0.264 nan 8.270 nan 0.000 0.435 51 I N 0.924 121.376 120.570 -0.197 0.000 2.163 51 I HA -0.317 3.854 4.170 0.002 0.000 0.243 51 I C 2.506 178.459 176.117 -0.274 0.000 1.085 51 I CA 1.251 62.414 61.300 -0.229 0.000 1.347 51 I CB -0.298 37.527 38.000 -0.291 0.000 1.044 51 I HN 0.198 nan 8.210 nan 0.000 0.408 52 Q N 0.507 120.064 119.800 -0.405 0.000 2.096 52 Q HA -0.187 4.154 4.340 0.002 0.000 0.204 52 Q C 2.456 178.350 176.000 -0.176 0.000 0.982 52 Q CA 1.917 57.520 55.803 -0.334 0.000 0.850 52 Q CB -0.483 28.028 28.738 -0.378 0.000 0.901 52 Q HN 0.594 nan 8.270 nan 0.000 0.422 53 A N 1.801 124.535 122.820 -0.144 0.000 1.933 53 A HA -0.185 4.136 4.320 0.002 0.000 0.218 53 A C 1.617 179.156 177.584 -0.074 0.000 1.175 53 A CA 1.542 53.526 52.037 -0.088 0.000 0.628 53 A CB -0.469 18.489 19.000 -0.069 0.000 0.814 53 A HN 0.543 nan 8.150 nan 0.000 0.444 54 E N -0.087 120.064 120.200 -0.083 0.000 2.321 54 E HA 0.150 4.501 4.350 0.002 0.000 0.189 54 E C 0.024 176.586 176.600 -0.063 0.000 1.125 54 E CA 0.098 56.460 56.400 -0.063 0.000 1.005 54 E CB -0.547 29.118 29.700 -0.058 0.000 1.140 54 E HN 0.414 nan 8.360 nan 0.000 0.457 55 K N 0.191 120.548 120.400 -0.072 0.000 4.387 55 K HA -0.244 4.077 4.320 0.002 0.000 0.290 55 K C -0.988 175.572 176.600 -0.068 0.000 0.936 55 K CA 0.659 56.908 56.287 -0.064 0.000 0.890 55 K CB -1.511 30.964 32.500 -0.042 0.000 1.617 55 K HN 0.604 nan 8.250 nan 0.000 0.437 56 S N 0.000 115.643 115.700 -0.095 0.000 0.000 56 S HA 0.000 4.471 4.470 0.002 0.000 0.000 56 S CA 0.000 nan 58.200 nan 0.000 0.000 56 S CB 0.000 nan 63.200 nan 0.000 0.000 56 S HN 0.000 nan 8.310 nan 0.000 0.000