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_A DATA FIRST_RESID -1 DATA SEQUENCE SXXLILTRRV GETLXIGDEV TVTVLGVKGN QVRIGVNAPK EVSVHREEIY DATA SEQUENCE QRIQAEKSQP 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.596 174.600 -0.006 0.000 1.055 -1 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 -1 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 3 I N 6.074 126.639 120.570 -0.007 0.000 2.362 3 I HA 0.558 4.725 4.170 -0.005 0.000 0.289 3 I C -0.703 175.410 176.117 -0.006 0.000 0.994 3 I CA -0.633 60.663 61.300 -0.007 0.000 1.158 3 I CB 1.568 39.565 38.000 -0.006 0.000 1.315 3 I HN 0.446 nan 8.210 nan 0.000 0.451 4 L N 3.203 124.422 121.223 -0.007 0.000 2.510 4 L HA 0.762 5.099 4.340 -0.005 0.000 0.252 4 L C -0.556 176.311 176.870 -0.006 0.000 1.091 4 L CA -0.555 54.281 54.840 -0.006 0.000 0.888 4 L CB 1.409 43.464 42.059 -0.007 0.000 1.507 4 L HN 0.225 nan 8.230 nan 0.000 0.407 5 T N 0.723 115.274 114.554 -0.005 0.000 2.855 5 T HA 0.785 5.133 4.350 -0.005 0.000 0.281 5 T C -0.684 174.013 174.700 -0.005 0.000 1.007 5 T CA -0.587 61.510 62.100 -0.005 0.000 1.009 5 T CB 1.269 70.135 68.868 -0.004 0.000 0.983 5 T HN 0.454 nan 8.240 nan 0.000 0.455 6 R N 2.346 122.843 120.500 -0.005 0.000 2.514 6 R HA 0.403 4.741 4.340 -0.005 0.000 0.296 6 R C -0.351 175.946 176.300 -0.005 0.000 1.012 6 R CA -0.673 55.423 56.100 -0.006 0.000 0.897 6 R CB 2.180 32.476 30.300 -0.007 0.000 1.184 6 R HN 0.601 nan 8.270 nan 0.000 0.440 7 R N 0.662 121.159 120.500 -0.004 0.000 2.577 7 R HA 0.355 4.692 4.340 -0.005 0.000 0.269 7 R C 0.137 176.435 176.300 -0.004 0.000 1.084 7 R CA -0.828 55.269 56.100 -0.004 0.000 1.163 7 R CB 0.800 31.098 30.300 -0.003 0.000 1.100 7 R HN 0.174 nan 8.270 nan 0.000 0.547 8 V N 1.634 121.546 119.914 -0.003 0.000 2.617 8 V HA 0.049 4.166 4.120 -0.005 0.000 0.304 8 V C 1.428 177.520 176.094 -0.004 0.000 1.040 8 V CA 1.988 64.286 62.300 -0.003 0.000 1.149 8 V CB 0.621 32.443 31.823 -0.003 0.000 0.914 8 V HN 1.146 nan 8.190 nan 0.000 0.487 9 G N 3.539 112.336 108.800 -0.004 0.000 2.213 9 G HA2 -0.186 3.772 3.960 -0.005 0.000 0.236 9 G HA3 -0.186 3.772 3.960 -0.005 0.000 0.236 9 G C 0.081 174.978 174.900 -0.004 0.000 0.991 9 G CA 0.123 45.221 45.100 -0.004 0.000 0.629 9 G HN 0.652 nan 8.290 nan 0.000 0.517 10 E N 0.697 120.894 120.200 -0.005 0.000 2.283 10 E HA 0.579 4.926 4.350 -0.005 0.000 0.271 10 E C -0.411 176.186 176.600 -0.006 0.000 1.031 10 E CA -0.056 56.341 56.400 -0.005 0.000 0.868 10 E CB 1.246 30.943 29.700 -0.005 0.000 1.094 10 E HN 0.142 nan 8.360 nan 0.000 0.401 11 T N 1.826 116.376 114.554 -0.007 0.000 2.887 11 T HA 0.488 4.835 4.350 -0.005 0.000 0.288 11 T C -0.510 174.185 174.700 -0.008 0.000 1.021 11 T CA -0.590 61.505 62.100 -0.008 0.000 1.000 11 T CB 1.189 70.052 68.868 -0.008 0.000 1.034 11 T HN 0.287 nan 8.240 nan 0.000 0.467 15 G N 4.991 113.785 108.800 -0.010 0.000 2.598 15 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.244 15 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.244 15 G C -0.097 174.798 174.900 -0.007 0.000 1.302 15 G CA 0.704 45.799 45.100 -0.008 0.000 0.903 15 G HN 0.718 nan 8.290 nan 0.000 0.575 16 D N 0.544 120.941 120.400 -0.006 0.000 2.346 16 D HA 0.264 4.901 4.640 -0.005 0.000 0.206 16 D C 1.948 178.244 176.300 -0.006 0.000 1.001 16 D CA 1.438 55.434 54.000 -0.005 0.000 0.871 16 D CB 0.315 41.113 40.800 -0.004 0.000 0.943 16 D HN 0.635 nan 8.370 nan 0.000 0.518 17 E N -0.304 119.891 120.200 -0.007 0.000 2.571 17 E HA 0.150 4.498 4.350 -0.005 0.000 0.222 17 E C -0.282 176.312 176.600 -0.011 0.000 0.904 17 E CA 0.004 56.399 56.400 -0.008 0.000 1.157 17 E CB 1.649 31.345 29.700 -0.007 0.000 1.158 17 E HN -0.026 nan 8.360 nan 0.000 0.540 18 V N 2.384 122.291 119.914 -0.013 0.000 2.509 18 V HA 0.279 4.396 4.120 -0.005 0.000 0.284 18 V C 0.242 176.326 176.094 -0.016 0.000 1.047 18 V CA -0.264 62.026 62.300 -0.016 0.000 0.952 18 V CB 1.381 33.192 31.823 -0.020 0.000 0.988 18 V HN 0.212 nan 8.190 nan 0.000 0.469 19 T N 1.564 116.108 114.554 -0.017 0.000 2.893 19 T HA 0.769 5.117 4.350 -0.005 0.000 0.293 19 T C -1.015 173.674 174.700 -0.017 0.000 1.027 19 T CA -0.729 61.362 62.100 -0.015 0.000 0.988 19 T CB 1.778 70.638 68.868 -0.013 0.000 1.043 19 T HN 0.283 nan 8.240 nan 0.000 0.461 20 V N 2.880 122.784 119.914 -0.017 0.000 2.443 20 V HA 0.574 4.691 4.120 -0.005 0.000 0.293 20 V C -0.128 175.958 176.094 -0.014 0.000 1.021 20 V CA -0.569 61.720 62.300 -0.017 0.000 0.848 20 V CB 1.708 33.520 31.823 -0.020 0.000 0.998 20 V HN 1.167 nan 8.190 nan 0.000 0.424 21 T N 3.960 118.506 114.554 -0.012 0.000 2.829 21 T HA 0.487 4.834 4.350 -0.005 0.000 0.280 21 T C -0.230 174.464 174.700 -0.009 0.000 0.999 21 T CA -0.455 61.639 62.100 -0.010 0.000 0.983 21 T CB 1.929 70.792 68.868 -0.009 0.000 0.968 21 T HN 0.286 nan 8.240 nan 0.000 0.446 22 V N 5.078 124.987 119.914 -0.008 0.000 2.389 22 V HA 0.165 4.282 4.120 -0.005 0.000 0.264 22 V C 1.119 177.209 176.094 -0.005 0.000 1.049 22 V CA 0.027 62.323 62.300 -0.006 0.000 0.932 22 V CB 0.268 32.087 31.823 -0.006 0.000 1.011 22 V HN 0.824 nan 8.190 nan 0.000 0.475 23 L N 4.230 125.450 121.223 -0.005 0.000 2.375 23 L HA 0.465 4.802 4.340 -0.005 0.000 0.215 23 L C 1.082 177.950 176.870 -0.003 0.000 1.108 23 L CA 0.781 55.618 54.840 -0.004 0.000 0.830 23 L CB -0.011 42.046 42.059 -0.004 0.000 0.959 23 L HN 0.799 nan 8.230 nan 0.000 0.457 24 G N -0.927 107.871 108.800 -0.003 0.000 2.368 24 G HA2 0.452 4.409 3.960 -0.005 0.000 0.293 24 G HA3 0.452 4.409 3.960 -0.005 0.000 0.293 24 G C -2.017 172.882 174.900 -0.002 0.000 1.467 24 G CA -0.484 44.615 45.100 -0.002 0.000 0.804 24 G HN -0.306 nan 8.290 nan 0.000 0.535 25 V N 0.388 120.301 119.914 -0.001 0.000 2.709 25 V HA 0.780 4.897 4.120 -0.005 0.000 0.308 25 V C -0.290 175.804 176.094 -0.001 0.000 1.062 25 V CA -0.861 61.438 62.300 -0.001 0.000 0.901 25 V CB 2.105 33.928 31.823 -0.001 0.000 1.003 25 V HN 0.874 nan 8.190 nan 0.000 0.425 26 K N 3.050 123.450 120.400 -0.000 0.000 2.723 26 K HA 0.564 4.882 4.320 -0.005 0.000 0.229 26 K C 0.528 177.129 176.600 0.001 0.000 1.022 26 K CA 0.485 56.773 56.287 0.000 0.000 1.045 26 K CB 0.917 33.418 32.500 0.001 0.000 1.227 26 K HN 1.148 nan 8.250 nan 0.000 0.516 27 G N 3.655 112.455 108.800 0.000 0.000 2.557 27 G HA2 -0.401 3.556 3.960 -0.005 0.000 0.292 27 G HA3 -0.401 3.556 3.960 -0.005 0.000 0.292 27 G C 0.248 175.148 174.900 0.000 0.000 1.162 27 G CA 0.422 45.522 45.100 0.000 0.000 0.964 27 G HN 0.734 nan 8.290 nan 0.000 0.541 28 N N 1.642 120.343 118.700 0.001 0.000 2.230 28 N HA 0.099 4.836 4.740 -0.005 0.000 0.202 28 N C 0.440 175.951 175.510 0.001 0.000 1.119 28 N CA 0.447 53.497 53.050 0.001 0.000 0.851 28 N CB 0.433 38.921 38.487 0.001 0.000 0.990 28 N HN 0.783 nan 8.380 nan 0.000 0.497 29 Q N 0.706 120.507 119.800 0.001 0.000 2.271 29 Q HA 0.497 4.834 4.340 -0.005 0.000 0.258 29 Q C -0.977 175.023 176.000 0.000 0.000 0.936 29 Q CA -0.719 55.085 55.803 0.001 0.000 0.909 29 Q CB 2.799 31.538 28.738 0.002 0.000 1.253 29 Q HN -0.020 nan 8.270 nan 0.000 0.440 30 V N 2.786 122.700 119.914 -0.000 0.000 2.448 30 V HA 0.388 4.506 4.120 -0.005 0.000 0.295 30 V C -0.211 175.882 176.094 -0.001 0.000 1.025 30 V CA -0.815 61.484 62.300 -0.001 0.000 0.859 30 V CB 1.597 33.418 31.823 -0.003 0.000 0.988 30 V HN 0.658 nan 8.190 nan 0.000 0.431 31 R N 4.653 125.152 120.500 -0.001 0.000 2.234 31 R HA 0.637 4.974 4.340 -0.005 0.000 0.324 31 R C -1.160 175.138 176.300 -0.003 0.000 1.054 31 R CA -0.269 55.831 56.100 -0.001 0.000 0.912 31 R CB 0.559 30.858 30.300 -0.001 0.000 1.030 31 R HN 0.703 nan 8.270 nan 0.000 0.455 32 I N 2.619 123.187 120.570 -0.004 0.000 2.509 32 I HA 0.361 4.529 4.170 -0.005 0.000 0.293 32 I C 0.349 176.461 176.117 -0.009 0.000 1.020 32 I CA -0.945 60.351 61.300 -0.007 0.000 1.088 32 I CB 2.325 40.320 38.000 -0.009 0.000 1.267 32 I HN 0.683 nan 8.210 nan 0.000 0.430 33 G N 5.207 114.001 108.800 -0.010 0.000 2.437 33 G HA2 0.590 4.548 3.960 -0.005 0.000 0.315 33 G HA3 0.590 4.548 3.960 -0.005 0.000 0.315 33 G C -0.993 173.898 174.900 -0.015 0.000 1.210 33 G CA -0.312 44.781 45.100 -0.012 0.000 0.943 33 G HN 0.319 nan 8.290 nan 0.000 0.471 34 V N 2.657 122.559 119.914 -0.020 0.000 2.384 34 V HA 0.353 4.470 4.120 -0.005 0.000 0.287 34 V C -0.265 175.814 176.094 -0.026 0.000 1.020 34 V CA -1.034 61.251 62.300 -0.025 0.000 0.850 34 V CB 1.537 33.339 31.823 -0.035 0.000 0.987 34 V HN 0.744 nan 8.190 nan 0.000 0.436 35 N N 3.080 121.767 118.700 -0.023 0.000 2.417 35 N HA 0.772 5.510 4.740 -0.005 0.000 0.274 35 N C -0.650 174.847 175.510 -0.022 0.000 0.987 35 N CA -0.038 53.000 53.050 -0.020 0.000 0.912 35 N CB 1.592 40.070 38.487 -0.015 0.000 1.177 35 N HN 0.961 nan 8.380 nan 0.000 0.490 36 A N 3.042 125.847 122.820 -0.025 0.000 2.587 36 A HA 0.684 5.001 4.320 -0.005 0.000 0.293 36 A C -2.711 174.862 177.584 -0.019 0.000 1.087 36 A CA -1.153 50.870 52.037 -0.024 0.000 0.692 36 A CB 0.978 19.958 19.000 -0.033 0.000 1.291 36 A HN 0.572 nan 8.150 nan 0.000 0.407 37 P HA 0.171 nan 4.420 nan 0.000 0.269 37 P C 0.159 177.453 177.300 -0.010 0.000 1.215 37 P CA -0.107 62.987 63.100 -0.010 0.000 0.780 37 P CB 0.725 32.421 31.700 -0.006 0.000 0.898 38 K N 1.205 121.601 120.400 -0.006 0.000 2.089 38 K HA -0.213 4.104 4.320 -0.005 0.000 0.210 38 K C 1.805 178.405 176.600 0.000 0.000 1.048 38 K CA 1.909 58.194 56.287 -0.004 0.000 0.926 38 K CB -0.185 32.315 32.500 0.000 0.000 0.714 38 K HN 0.606 nan 8.250 nan 0.000 0.448 39 E N 1.036 121.238 120.200 0.003 0.000 2.338 39 E HA -0.093 4.255 4.350 -0.005 0.000 0.197 39 E C 0.237 176.843 176.600 0.011 0.000 1.007 39 E CA 0.647 57.053 56.400 0.009 0.000 0.849 39 E CB -0.115 29.591 29.700 0.009 0.000 0.774 39 E HN 0.029 nan 8.360 nan 0.000 0.506 40 V N 3.250 123.165 119.914 0.001 0.000 2.364 40 V HA 0.108 4.225 4.120 -0.005 0.000 0.272 40 V C 0.365 176.446 176.094 -0.023 0.000 1.036 40 V CA -0.396 61.902 62.300 -0.003 0.000 0.880 40 V CB 1.108 32.925 31.823 -0.011 0.000 0.991 40 V HN 0.267 nan 8.190 nan 0.000 0.460 41 S N 5.264 120.958 115.700 -0.009 0.000 2.584 41 S HA 0.687 5.154 4.470 -0.005 0.000 0.273 41 S C -0.593 173.900 174.600 -0.178 0.000 1.311 41 S CA -0.598 57.554 58.200 -0.080 0.000 1.034 41 S CB 1.644 64.886 63.200 0.070 0.000 0.939 41 S HN 0.419 nan 8.310 nan 0.000 0.513 42 V N 4.416 124.087 119.914 -0.406 0.000 2.577 42 V HA 0.543 4.660 4.120 -0.005 0.000 0.303 42 V C -0.783 174.976 176.094 -0.559 0.000 1.042 42 V CA -0.562 61.544 62.300 -0.323 0.000 0.872 42 V CB 1.344 33.060 31.823 -0.178 0.000 0.998 42 V HN 0.986 nan 8.190 nan 0.000 0.423 43 H N 2.702 121.801 119.070 0.049 0.000 3.012 43 H HA 0.522 5.077 4.556 -0.001 0.000 0.367 43 H C -0.390 174.967 175.328 0.049 0.000 1.211 43 H CA -0.870 55.222 56.048 0.073 0.000 1.139 43 H CB 2.118 31.974 29.762 0.157 0.000 1.838 43 H HN 0.522 nan 8.280 nan 0.000 0.550 44 R N 0.664 121.274 120.500 0.185 0.000 2.694 44 R HA -0.017 4.320 4.340 -0.005 0.000 0.268 44 R C 1.476 177.857 176.300 0.135 0.000 1.061 44 R CA -0.023 56.141 56.100 0.107 0.000 1.133 44 R CB 1.088 31.438 30.300 0.083 0.000 1.020 44 R HN 0.748 nan 8.270 nan 0.000 0.475 45 E N 2.187 122.439 120.200 0.087 0.000 2.085 45 E HA -0.262 4.085 4.350 -0.005 0.000 0.194 45 E C 1.365 178.041 176.600 0.127 0.000 0.994 45 E CA 1.673 58.138 56.400 0.107 0.000 0.801 45 E CB 0.200 29.933 29.700 0.054 0.000 0.743 45 E HN 0.632 nan 8.360 nan 0.000 0.453 46 E N 0.671 120.920 120.200 0.082 0.000 2.160 46 E HA -0.218 4.129 4.350 -0.005 0.000 0.195 46 E C 2.095 178.725 176.600 0.051 0.000 0.991 46 E CA 0.939 57.373 56.400 0.058 0.000 0.810 46 E CB -0.306 29.417 29.700 0.039 0.000 0.742 46 E HN 0.377 nan 8.360 nan 0.000 0.466 47 I N 0.436 121.046 120.570 0.066 0.000 2.333 47 I HA -0.173 3.994 4.170 -0.005 0.000 0.246 47 I C 2.477 178.584 176.117 -0.017 0.000 1.106 47 I CA 0.786 62.095 61.300 0.014 0.000 1.411 47 I CB -1.176 36.842 38.000 0.029 0.000 1.082 47 I HN 0.042 nan 8.210 nan 0.000 0.420 48 Y N 2.244 122.518 120.300 -0.043 0.000 2.165 48 Y HA -0.303 4.244 4.550 -0.004 0.000 0.286 48 Y C 2.757 178.633 175.900 -0.041 0.000 1.155 48 Y CA 1.948 60.023 58.100 -0.042 0.000 1.164 48 Y CB -0.253 38.230 38.460 0.039 0.000 0.978 48 Y HN 0.244 nan 8.280 nan 0.000 0.513 49 Q N -0.388 119.448 119.800 0.060 0.000 2.050 49 Q HA -0.220 4.117 4.340 -0.005 0.000 0.202 49 Q C 2.336 178.277 176.000 -0.098 0.000 0.980 49 Q CA 1.833 57.629 55.803 -0.012 0.000 0.840 49 Q CB -0.231 28.534 28.738 0.045 0.000 0.898 49 Q HN 0.489 nan 8.270 nan 0.000 0.424 50 R N 0.202 120.652 120.500 -0.083 0.000 2.096 50 R HA -0.089 4.248 4.340 -0.005 0.000 0.235 50 R C 2.238 178.452 176.300 -0.143 0.000 1.127 50 R CA 1.043 57.088 56.100 -0.093 0.000 0.968 50 R CB -0.280 29.979 30.300 -0.069 0.000 0.861 50 R HN 0.304 nan 8.270 nan 0.000 0.440 51 I N 0.900 121.339 120.570 -0.219 0.000 2.226 51 I HA -0.275 3.892 4.170 -0.005 0.000 0.245 51 I C 2.292 178.253 176.117 -0.261 0.000 1.100 51 I CA 1.141 62.284 61.300 -0.261 0.000 1.374 51 I CB -0.212 37.566 38.000 -0.371 0.000 1.057 51 I HN 0.162 nan 8.210 nan 0.000 0.413 52 Q N 0.598 120.195 119.800 -0.338 0.000 2.079 52 Q HA -0.122 4.215 4.340 -0.005 0.000 0.200 52 Q C 2.431 178.345 176.000 -0.145 0.000 0.974 52 Q CA 1.766 57.410 55.803 -0.265 0.000 0.840 52 Q CB -0.620 27.950 28.738 -0.282 0.000 0.898 52 Q HN 0.544 nan 8.270 nan 0.000 0.430 53 A N 1.101 123.849 122.820 -0.120 0.000 1.972 53 A HA -0.178 4.139 4.320 -0.005 0.000 0.219 53 A C 1.876 179.418 177.584 -0.069 0.000 1.169 53 A CA 1.412 53.403 52.037 -0.076 0.000 0.635 53 A CB -0.303 18.661 19.000 -0.061 0.000 0.810 53 A HN 0.366 nan 8.150 nan 0.000 0.446 54 E N -0.793 119.357 120.200 -0.083 0.000 2.385 54 E HA -0.005 4.342 4.350 -0.005 0.000 0.194 54 E C 1.538 178.100 176.600 -0.064 0.000 1.013 54 E CA 0.264 56.623 56.400 -0.068 0.000 0.866 54 E CB 0.070 29.729 29.700 -0.069 0.000 0.832 54 E HN 0.528 nan 8.360 nan 0.000 0.500 55 K N 0.274 120.626 120.400 -0.079 0.000 2.418 55 K HA 0.084 4.402 4.320 -0.005 0.000 0.195 55 K C 0.719 177.290 176.600 -0.048 0.000 1.035 55 K CA 0.262 56.510 56.287 -0.065 0.000 1.003 55 K CB 0.407 32.859 32.500 -0.080 0.000 0.793 55 K HN -0.145 nan 8.250 nan 0.000 0.494 56 S N 1.839 117.510 115.700 -0.048 0.000 2.994 56 S HA 0.028 4.495 4.470 -0.005 0.000 0.247 56 S C 0.667 175.250 174.600 -0.028 0.000 1.323 56 S CA -0.142 58.038 58.200 -0.035 0.000 1.246 56 S CB -0.113 63.067 63.200 -0.034 0.000 0.994 56 S HN 0.408 nan 8.310 nan 0.000 0.484 57 Q N -0.976 118.808 119.800 -0.026 0.000 1.786 57 Q HA 0.387 4.725 4.340 -0.005 0.000 0.175 57 Q C -1.619 174.370 176.000 -0.019 0.000 0.661 57 Q CA 0.151 55.941 55.803 -0.021 0.000 0.747 57 Q CB -0.307 28.417 28.738 -0.023 0.000 1.206 57 Q HN 0.409 nan 8.270 nan 0.000 0.386 58 P HA 0.000 nan 4.420 nan 0.000 0.216 58 P CA 0.000 nan 63.100 nan 0.000 0.800 58 P CB 0.000 nan 31.700 nan 0.000 0.726