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 3bdu_1_G DATA FIRST_RESID 2 DATA SEQUENCE SSNYVLHTND GRTIVAEGKP KVDDETGXIS YTDAYGQQQQ INRDNVKEXA DATA SEQUENCE KG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.623 174.600 0.038 0.000 1.055 2 S CA 0.000 58.230 58.200 0.050 0.000 1.107 2 S CB 0.000 63.235 63.200 0.058 0.000 0.593 3 S N 0.596 116.333 115.700 0.060 0.000 2.547 3 S HA 0.652 5.122 4.470 -0.000 0.000 0.270 3 S C -1.611 173.003 174.600 0.023 0.000 1.150 3 S CA -1.002 57.195 58.200 -0.005 0.000 0.850 3 S CB 1.159 64.307 63.200 -0.087 0.000 1.118 3 S HN 0.540 nan 8.310 nan 0.000 0.461 4 N N 0.392 119.067 118.700 -0.043 0.000 2.445 4 N HA 0.519 5.259 4.740 -0.000 0.000 0.264 4 N C -1.428 174.010 175.510 -0.120 0.000 1.227 4 N CA 0.019 53.078 53.050 0.017 0.000 0.963 4 N CB 0.341 38.826 38.487 -0.003 0.000 1.188 4 N HN 0.691 nan 8.380 nan 0.000 0.491 5 Y N -0.919 119.371 120.300 -0.016 0.000 2.524 5 Y HA 0.403 4.953 4.550 -0.000 0.000 0.347 5 Y C -0.356 175.509 175.900 -0.058 0.000 1.005 5 Y CA -0.929 57.154 58.100 -0.028 0.000 1.025 5 Y CB 1.776 40.217 38.460 -0.032 0.000 1.275 5 Y HN 0.042 nan 8.280 nan 0.000 0.460 6 V N 4.508 124.474 119.914 0.086 0.000 2.448 6 V HA 0.444 4.564 4.120 -0.000 0.000 0.295 6 V C -0.828 175.253 176.094 -0.021 0.000 1.025 6 V CA -0.770 61.518 62.300 -0.020 0.000 0.859 6 V CB 1.326 33.127 31.823 -0.038 0.000 0.988 6 V HN 0.444 nan 8.190 nan 0.000 0.431 7 L N 4.557 125.691 121.223 -0.150 0.000 2.317 7 L HA 0.580 4.920 4.340 -0.000 0.000 0.281 7 L C -0.485 176.262 176.870 -0.204 0.000 1.024 7 L CA -0.354 54.418 54.840 -0.114 0.000 0.810 7 L CB 1.113 43.039 42.059 -0.223 0.000 1.240 7 L HN 0.584 nan 8.230 nan 0.000 0.427 8 H N -0.212 118.829 119.070 -0.048 0.000 2.551 8 H HA 0.509 5.065 4.556 -0.000 0.000 0.321 8 H C 0.139 175.450 175.328 -0.028 0.000 1.028 8 H CA -0.607 55.423 56.048 -0.031 0.000 1.215 8 H CB 1.213 30.962 29.762 -0.021 0.000 1.414 8 H HN 0.699 nan 8.280 nan 0.000 0.480 9 T N -0.492 114.090 114.554 0.046 0.000 2.847 9 T HA 0.104 4.454 4.350 -0.000 0.000 0.279 9 T C 1.010 175.736 174.700 0.043 0.000 0.984 9 T CA -0.769 61.350 62.100 0.031 0.000 0.988 9 T CB 0.802 69.678 68.868 0.013 0.000 1.040 9 T HN 0.534 nan 8.240 nan 0.000 0.528 10 N N 0.192 118.910 118.700 0.031 0.000 2.461 10 N HA 0.094 4.834 4.740 -0.000 0.000 0.188 10 N C 0.082 175.606 175.510 0.024 0.000 1.134 10 N CA 0.455 53.521 53.050 0.027 0.000 0.878 10 N CB -0.065 38.434 38.487 0.020 0.000 0.972 10 N HN 0.832 nan 8.380 nan 0.000 0.456 11 D N -1.032 119.382 120.400 0.023 0.000 2.738 11 D HA 0.248 4.888 4.640 -0.000 0.000 0.246 11 D C 0.479 176.791 176.300 0.020 0.000 1.270 11 D CA -0.796 53.216 54.000 0.020 0.000 0.833 11 D CB -0.236 40.576 40.800 0.019 0.000 1.040 11 D HN 0.014 nan 8.370 nan 0.000 0.487 12 G N 1.277 110.093 108.800 0.026 0.000 2.372 12 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.290 12 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.290 12 G C -0.064 174.846 174.900 0.017 0.000 0.965 12 G CA 0.374 45.491 45.100 0.028 0.000 1.263 12 G HN 0.698 nan 8.290 nan 0.000 0.498 13 R N -0.429 120.076 120.500 0.008 0.000 2.668 13 R HA 0.697 5.037 4.340 -0.000 0.000 0.272 13 R C -0.412 175.841 176.300 -0.079 0.000 1.019 13 R CA -0.137 55.950 56.100 -0.021 0.000 0.894 13 R CB 1.528 31.823 30.300 -0.008 0.000 1.228 13 R HN 0.515 nan 8.270 nan 0.000 0.460 14 T N 1.847 116.324 114.554 -0.127 0.000 2.809 14 T HA 0.510 4.860 4.350 -0.000 0.000 0.284 14 T C -0.647 173.949 174.700 -0.174 0.000 0.992 14 T CA -0.761 61.181 62.100 -0.262 0.000 0.957 14 T CB 1.123 69.781 68.868 -0.349 0.000 0.942 14 T HN 0.414 nan 8.240 nan 0.000 0.439 15 I N 3.859 124.322 120.570 -0.179 0.000 2.404 15 I HA 0.613 4.783 4.170 -0.000 0.000 0.293 15 I C -0.744 175.303 176.117 -0.117 0.000 0.992 15 I CA -1.196 60.040 61.300 -0.107 0.000 1.149 15 I CB 1.771 39.733 38.000 -0.062 0.000 1.315 15 I HN 0.625 nan 8.210 nan 0.000 0.446 16 V N 7.752 127.632 119.914 -0.057 0.000 2.498 16 V HA 0.739 4.859 4.120 -0.000 0.000 0.279 16 V C 0.459 176.579 176.094 0.043 0.000 1.048 16 V CA -0.224 62.058 62.300 -0.031 0.000 0.967 16 V CB 0.644 32.442 31.823 -0.042 0.000 0.988 16 V HN 0.911 nan 8.190 nan 0.000 0.473 17 A N 4.120 126.980 122.820 0.067 0.000 2.350 17 A HA 0.686 5.006 4.320 -0.000 0.000 0.324 17 A C -0.249 177.437 177.584 0.169 0.000 1.118 17 A CA -0.718 51.421 52.037 0.170 0.000 0.783 17 A CB 0.867 19.930 19.000 0.105 0.000 1.236 17 A HN 0.826 nan 8.150 nan 0.000 0.457 18 E N 1.308 121.605 120.200 0.161 0.000 1.963 18 E HA 0.479 4.829 4.350 -0.000 0.000 0.274 18 E C 0.307 176.993 176.600 0.144 0.000 1.061 18 E CA 0.407 56.884 56.400 0.128 0.000 0.847 18 E CB 0.829 30.580 29.700 0.085 0.000 1.083 18 E HN 1.341 nan 8.360 nan 0.000 0.402 19 G N 2.801 111.727 108.800 0.209 0.000 2.629 19 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.686 19 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.686 19 G C -0.673 174.234 174.900 0.011 0.000 1.232 19 G CA -1.024 44.179 45.100 0.173 0.000 0.803 19 G HN 0.438 nan 8.290 nan 0.000 0.638 20 K N 1.369 121.613 120.400 -0.260 0.000 2.402 20 K HA 0.352 4.672 4.320 -0.000 0.000 0.285 20 K C -1.965 174.390 176.600 -0.408 0.000 1.054 20 K CA -0.964 54.794 56.287 -0.882 0.000 1.001 20 K CB 0.240 32.365 32.500 -0.625 0.000 0.946 20 K HN 0.215 nan 8.250 nan 0.000 0.473 21 P HA 0.089 nan 4.420 nan 0.000 0.271 21 P C -1.261 175.970 177.300 -0.115 0.000 1.216 21 P CA 0.043 63.068 63.100 -0.125 0.000 0.776 21 P CB 0.726 32.343 31.700 -0.139 0.000 0.881 22 K N 0.935 121.313 120.400 -0.037 0.000 2.508 22 K HA 0.439 4.759 4.320 -0.000 0.000 0.260 22 K C -1.088 175.511 176.600 -0.002 0.000 0.949 22 K CA -1.149 55.118 56.287 -0.033 0.000 0.834 22 K CB 1.916 34.394 32.500 -0.037 0.000 1.365 22 K HN 0.012 nan 8.250 nan 0.000 0.437 23 V N 2.040 121.951 119.914 -0.004 0.000 2.529 23 V HA -0.057 4.063 4.120 -0.000 0.000 0.292 23 V C 0.039 176.136 176.094 0.005 0.000 1.028 23 V CA 0.240 62.543 62.300 0.005 0.000 1.074 23 V CB 0.483 32.306 31.823 0.001 0.000 0.958 23 V HN 0.665 nan 8.190 nan 0.000 0.481 24 D N 4.050 124.456 120.400 0.009 0.000 2.365 24 D HA 0.093 4.733 4.640 -0.000 0.000 0.237 24 D C 0.853 177.154 176.300 0.003 0.000 1.190 24 D CA -0.356 53.646 54.000 0.004 0.000 0.867 24 D CB 1.057 41.859 40.800 0.004 0.000 1.050 24 D HN 0.517 nan 8.370 nan 0.000 0.491 25 D N 2.952 123.352 120.400 0.001 0.000 2.354 25 D HA -0.139 4.501 4.640 -0.000 0.000 0.216 25 D C 1.028 177.328 176.300 0.001 0.000 0.970 25 D CA 0.787 54.788 54.000 0.001 0.000 0.905 25 D CB 0.464 41.264 40.800 -0.000 0.000 0.903 25 D HN 0.671 nan 8.370 nan 0.000 0.508 26 E N -0.494 119.706 120.200 -0.000 0.000 2.230 26 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 26 E C 1.908 178.508 176.600 0.000 0.000 0.987 26 E CA 0.991 57.391 56.400 -0.001 0.000 0.841 26 E CB 0.324 30.023 29.700 -0.002 0.000 0.783 26 E HN 0.329 nan 8.360 nan 0.000 0.481 27 T N -2.936 111.619 114.554 0.002 0.000 2.978 27 T HA 0.380 4.730 4.350 -0.000 0.000 0.248 27 T C 1.006 175.709 174.700 0.006 0.000 1.018 27 T CA 0.235 62.337 62.100 0.003 0.000 1.026 27 T CB 0.832 69.702 68.868 0.004 0.000 1.032 27 T HN 0.240 nan 8.240 nan 0.000 0.485 31 S N 5.692 121.461 115.700 0.115 0.000 2.489 31 S HA 0.874 5.344 4.470 -0.000 0.000 0.291 31 S C -1.099 173.618 174.600 0.195 0.000 1.151 31 S CA -0.167 58.099 58.200 0.110 0.000 1.082 31 S CB 0.833 64.049 63.200 0.027 0.000 1.019 31 S HN 0.517 nan 8.310 nan 0.000 0.492 32 Y N -0.022 120.264 120.300 -0.022 0.000 2.689 32 Y HA 0.652 5.202 4.550 -0.000 0.000 0.333 32 Y C -1.075 174.822 175.900 -0.004 0.000 1.208 32 Y CA -1.141 56.944 58.100 -0.024 0.000 1.055 32 Y CB 0.617 39.060 38.460 -0.029 0.000 1.304 32 Y HN 0.371 nan 8.280 nan 0.000 0.455 33 T N 2.741 117.325 114.554 0.048 0.000 2.770 33 T HA 0.379 4.729 4.350 -0.000 0.000 0.283 33 T C -0.750 174.012 174.700 0.103 0.000 0.988 33 T CA -0.640 61.445 62.100 -0.025 0.000 0.957 33 T CB 0.719 69.600 68.868 0.022 0.000 0.930 33 T HN 0.738 nan 8.240 nan 0.000 0.443 34 D N 2.414 122.835 120.400 0.035 0.000 2.414 34 D HA 0.389 5.029 4.640 -0.000 0.000 0.259 34 D C 1.570 177.907 176.300 0.062 0.000 1.269 34 D CA -0.557 53.523 54.000 0.133 0.000 1.028 34 D CB 0.189 41.059 40.800 0.117 0.000 1.093 34 D HN 0.394 nan 8.370 nan 0.000 0.545 35 A N -1.056 121.747 122.820 -0.028 0.000 1.933 35 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 35 A C 1.835 179.372 177.584 -0.079 0.000 1.175 35 A CA 1.073 53.044 52.037 -0.109 0.000 0.628 35 A CB -1.214 17.636 19.000 -0.250 0.000 0.814 35 A HN 0.588 nan 8.150 nan 0.000 0.444 36 Y N -0.321 119.992 120.300 0.022 0.000 2.632 36 Y HA 0.266 4.816 4.550 -0.000 0.000 0.301 36 Y C 1.930 177.832 175.900 0.002 0.000 1.172 36 Y CA 0.100 58.205 58.100 0.009 0.000 1.328 36 Y CB -0.697 37.765 38.460 0.003 0.000 1.016 36 Y HN 0.460 nan 8.280 nan 0.000 0.529 37 G N 0.350 109.226 108.800 0.127 0.000 2.153 37 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.252 37 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.252 37 G C 0.186 175.116 174.900 0.050 0.000 0.994 37 G CA 0.284 45.428 45.100 0.073 0.000 0.698 37 G HN 0.438 nan 8.290 nan 0.000 0.521 38 Q N -0.023 119.812 119.800 0.058 0.000 2.230 38 Q HA 0.473 4.813 4.340 -0.000 0.000 0.253 38 Q C 0.342 176.300 176.000 -0.069 0.000 0.919 38 Q CA -0.612 55.194 55.803 0.006 0.000 0.908 38 Q CB 0.578 29.333 28.738 0.028 0.000 1.245 38 Q HN 0.526 nan 8.270 nan 0.000 0.437 39 Q N 2.590 122.336 119.800 -0.089 0.000 2.289 39 Q HA 0.083 4.423 4.340 -0.000 0.000 0.273 39 Q C -0.738 175.125 176.000 -0.228 0.000 1.029 39 Q CA 0.275 55.988 55.803 -0.150 0.000 0.896 39 Q CB 0.808 29.488 28.738 -0.096 0.000 1.182 39 Q HN 0.404 nan 8.270 nan 0.000 0.385 40 Q N 1.832 121.368 119.800 -0.439 0.000 2.423 40 Q HA 0.439 4.779 4.340 -0.000 0.000 0.278 40 Q C -0.994 174.737 176.000 -0.449 0.000 1.097 40 Q CA -0.573 54.918 55.803 -0.521 0.000 0.809 40 Q CB 2.592 30.803 28.738 -0.879 0.000 1.391 40 Q HN 0.568 nan 8.270 nan 0.000 0.428 41 Q N 1.158 120.865 119.800 -0.155 0.000 2.359 41 Q HA 0.676 5.016 4.340 -0.000 0.000 0.274 41 Q C -1.000 175.067 176.000 0.112 0.000 1.074 41 Q CA -0.608 55.205 55.803 0.018 0.000 0.810 41 Q CB 3.299 32.036 28.738 -0.001 0.000 1.342 41 Q HN 0.626 nan 8.270 nan 0.000 0.427 42 I N 1.522 122.194 120.570 0.170 0.000 2.619 42 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 42 I C -0.902 175.261 176.117 0.077 0.000 1.100 42 I CA -0.749 60.630 61.300 0.131 0.000 1.043 42 I CB 1.931 40.032 38.000 0.170 0.000 1.239 42 I HN 0.601 nan 8.210 nan 0.000 0.420 43 N N 6.157 124.888 118.700 0.052 0.000 2.412 43 N HA 0.004 4.744 4.740 -0.000 0.000 0.258 43 N C 0.907 176.434 175.510 0.029 0.000 1.236 43 N CA 0.612 53.682 53.050 0.034 0.000 0.882 43 N CB 1.043 39.546 38.487 0.027 0.000 1.066 43 N HN 0.710 nan 8.380 nan 0.000 0.465 44 R N 2.607 123.120 120.500 0.022 0.000 2.127 44 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 44 R C 0.247 176.555 176.300 0.012 0.000 1.134 44 R CA 1.354 57.462 56.100 0.014 0.000 0.975 44 R CB 0.131 30.437 30.300 0.010 0.000 0.865 44 R HN 0.629 nan 8.270 nan 0.000 0.447 45 D N -0.570 119.838 120.400 0.013 0.000 2.350 45 D HA -0.142 4.498 4.640 -0.000 0.000 0.216 45 D C 1.002 177.310 176.300 0.014 0.000 0.968 45 D CA 0.862 54.869 54.000 0.012 0.000 0.894 45 D CB -0.234 40.573 40.800 0.011 0.000 0.909 45 D HN 0.449 nan 8.370 nan 0.000 0.520 46 N N 0.167 118.877 118.700 0.017 0.000 2.236 46 N HA -0.004 4.736 4.740 -0.000 0.000 0.196 46 N C -0.539 174.982 175.510 0.017 0.000 1.114 46 N CA -0.048 53.014 53.050 0.019 0.000 0.859 46 N CB 0.874 39.376 38.487 0.024 0.000 0.982 46 N HN -0.176 nan 8.380 nan 0.000 0.493 47 V N 1.970 121.892 119.914 0.013 0.000 2.350 47 V HA 0.131 4.251 4.120 -0.000 0.000 0.276 47 V C 1.039 177.143 176.094 0.017 0.000 1.028 47 V CA -0.353 61.953 62.300 0.010 0.000 0.860 47 V CB 1.447 33.267 31.823 -0.006 0.000 0.990 47 V HN 0.157 nan 8.190 nan 0.000 0.453 48 K N 3.783 124.202 120.400 0.032 0.000 2.099 48 K HA 0.185 4.505 4.320 -0.000 0.000 0.203 48 K C 0.513 177.123 176.600 0.015 0.000 1.047 48 K CA 0.928 57.230 56.287 0.024 0.000 0.963 48 K CB 0.497 33.016 32.500 0.032 0.000 0.759 48 K HN 0.816 nan 8.250 nan 0.000 0.451 52 K N 1.844 122.155 120.400 -0.149 0.000 2.285 52 K HA 0.520 4.840 4.320 -0.000 0.000 0.286 52 K C 0.602 176.993 176.600 -0.348 0.000 1.072 52 K CA 0.374 56.307 56.287 -0.590 0.000 0.913 52 K CB 0.777 32.941 32.500 -0.561 0.000 1.067 52 K HN 1.010 nan 8.250 nan 0.000 0.479 53 G N 0.000 108.595 108.800 -0.341 0.000 5.446 53 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 53 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 53 G CA 0.000 44.990 45.100 -0.183 0.000 0.502 53 G HN 0.000 nan 8.290 nan 0.000 0.925