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_A DATA FIRST_RESID 2 DATA SEQUENCE SSNYVLHTND GRTIVAEGKP KVDDETGXIS YTDAYGQQQQ INRDNVKEXA DATA SEQUENCE KGK 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 0.000 174.630 174.600 0.049 0.000 1.055 2 S CA 0.000 58.226 58.200 0.043 0.000 1.107 2 S CB 0.000 63.232 63.200 0.053 0.000 0.593 3 S N 2.958 118.695 115.700 0.062 0.000 2.544 3 S HA 0.228 4.698 4.470 0.000 0.000 0.290 3 S C 0.050 174.700 174.600 0.083 0.000 1.276 3 S CA -0.331 57.888 58.200 0.031 0.000 1.075 3 S CB -0.325 62.885 63.200 0.016 0.000 0.849 3 S HN 0.664 nan 8.310 nan 0.000 0.494 4 N N 1.777 120.471 118.700 -0.011 0.000 2.495 4 N HA 0.441 5.181 4.740 0.000 0.000 0.280 4 N C -1.084 174.385 175.510 -0.068 0.000 1.168 4 N CA -0.135 52.944 53.050 0.047 0.000 0.978 4 N CB 0.708 39.195 38.487 -0.001 0.000 1.191 4 N HN 0.724 nan 8.380 nan 0.000 0.497 5 Y N -0.840 119.449 120.300 -0.018 0.000 2.576 5 Y HA 0.457 5.007 4.550 0.000 0.000 0.346 5 Y C -0.268 175.602 175.900 -0.051 0.000 1.018 5 Y CA -0.968 57.117 58.100 -0.025 0.000 1.050 5 Y CB 1.864 40.307 38.460 -0.030 0.000 1.280 5 Y HN 0.043 nan 8.280 nan 0.000 0.474 6 V N 3.861 123.837 119.914 0.103 0.000 2.407 6 V HA 0.351 4.471 4.120 0.000 0.000 0.291 6 V C -1.001 175.093 176.094 0.000 0.000 1.018 6 V CA -0.714 61.583 62.300 -0.006 0.000 0.842 6 V CB 1.214 33.025 31.823 -0.019 0.000 0.996 6 V HN 0.417 nan 8.190 nan 0.000 0.426 7 L N 5.056 126.204 121.223 -0.126 0.000 2.289 7 L HA 0.538 4.878 4.340 0.000 0.000 0.285 7 L C -0.273 176.487 176.870 -0.182 0.000 1.049 7 L CA -0.224 54.560 54.840 -0.093 0.000 0.804 7 L CB 0.708 42.635 42.059 -0.220 0.000 1.195 7 L HN 0.575 nan 8.230 nan 0.000 0.428 8 H N -0.058 118.987 119.070 -0.042 0.000 2.504 8 H HA 0.523 5.079 4.556 0.000 0.000 0.322 8 H C 0.218 175.531 175.328 -0.025 0.000 1.055 8 H CA -0.650 55.382 56.048 -0.026 0.000 1.231 8 H CB 1.092 30.845 29.762 -0.016 0.000 1.417 8 H HN 0.671 nan 8.280 nan 0.000 0.472 9 T N -0.352 114.231 114.554 0.048 0.000 2.902 9 T HA 0.122 4.472 4.350 0.000 0.000 0.280 9 T C 1.100 175.826 174.700 0.043 0.000 0.992 9 T CA -0.969 61.151 62.100 0.033 0.000 1.015 9 T CB 0.871 69.747 68.868 0.014 0.000 1.044 9 T HN 0.471 nan 8.240 nan 0.000 0.520 10 N N 0.948 119.666 118.700 0.032 0.000 2.515 10 N HA 0.031 4.771 4.740 0.000 0.000 0.191 10 N C 0.090 175.615 175.510 0.024 0.000 1.182 10 N CA 0.452 53.519 53.050 0.027 0.000 0.879 10 N CB -0.121 38.379 38.487 0.021 0.000 0.984 10 N HN 0.802 nan 8.380 nan 0.000 0.453 11 D N -2.123 118.292 120.400 0.024 0.000 2.623 11 D HA 0.245 4.885 4.640 0.000 0.000 0.252 11 D C 0.862 177.174 176.300 0.020 0.000 1.294 11 D CA -0.568 53.445 54.000 0.020 0.000 0.824 11 D CB -0.157 40.654 40.800 0.018 0.000 1.070 11 D HN -0.019 nan 8.370 nan 0.000 0.487 12 G N 0.595 109.410 108.800 0.026 0.000 2.221 12 G HA2 -0.334 3.626 3.960 0.000 0.000 0.265 12 G HA3 -0.334 3.626 3.960 0.000 0.000 0.265 12 G C 0.064 174.973 174.900 0.015 0.000 1.041 12 G CA -0.139 44.977 45.100 0.027 0.000 0.807 12 G HN 0.453 nan 8.290 nan 0.000 0.502 13 R N -0.395 120.108 120.500 0.004 0.000 2.832 13 R HA 0.725 5.065 4.340 0.000 0.000 0.271 13 R C 0.000 176.254 176.300 -0.077 0.000 0.996 13 R CA 0.007 56.095 56.100 -0.021 0.000 0.977 13 R CB 1.480 31.775 30.300 -0.009 0.000 1.168 13 R HN 0.360 nan 8.270 nan 0.000 0.482 14 T N -0.484 113.998 114.554 -0.119 0.000 2.841 14 T HA 0.604 4.954 4.350 0.000 0.000 0.285 14 T C -0.120 174.484 174.700 -0.160 0.000 0.991 14 T CA -0.715 61.234 62.100 -0.251 0.000 0.966 14 T CB 0.804 69.499 68.868 -0.288 0.000 0.962 14 T HN 0.337 nan 8.240 nan 0.000 0.438 15 I N 2.727 123.189 120.570 -0.180 0.000 2.465 15 I HA 0.441 4.611 4.170 0.000 0.000 0.291 15 I C -0.396 175.651 176.117 -0.117 0.000 1.014 15 I CA -1.488 59.748 61.300 -0.108 0.000 1.093 15 I CB 2.343 40.276 38.000 -0.111 0.000 1.267 15 I HN 0.408 nan 8.210 nan 0.000 0.431 16 V N 5.199 125.084 119.914 -0.048 0.000 2.498 16 V HA 0.600 4.720 4.120 0.000 0.000 0.279 16 V C 0.448 176.560 176.094 0.030 0.000 1.048 16 V CA -0.280 62.003 62.300 -0.028 0.000 0.967 16 V CB 1.231 33.032 31.823 -0.037 0.000 0.988 16 V HN 0.843 nan 8.190 nan 0.000 0.473 17 A N 4.195 127.045 122.820 0.050 0.000 2.350 17 A HA 0.701 5.021 4.320 0.000 0.000 0.324 17 A C -0.290 177.385 177.584 0.150 0.000 1.118 17 A CA -0.710 51.410 52.037 0.139 0.000 0.783 17 A CB 0.937 19.970 19.000 0.055 0.000 1.236 17 A HN 0.810 nan 8.150 nan 0.000 0.457 18 E N 1.170 121.457 120.200 0.144 0.000 2.014 18 E HA 0.483 4.833 4.350 0.000 0.000 0.275 18 E C 0.246 176.921 176.600 0.125 0.000 0.997 18 E CA 0.356 56.824 56.400 0.113 0.000 0.804 18 E CB 0.997 30.738 29.700 0.068 0.000 1.090 18 E HN 1.368 nan 8.360 nan 0.000 0.401 19 G N 2.925 111.831 108.800 0.177 0.000 2.663 19 G HA2 -0.219 3.741 3.960 0.000 0.000 0.686 19 G HA3 -0.219 3.741 3.960 0.000 0.000 0.686 19 G C -0.629 174.257 174.900 -0.024 0.000 1.246 19 G CA -0.985 44.192 45.100 0.128 0.000 0.795 19 G HN 0.453 nan 8.290 nan 0.000 0.627 20 K N 1.514 121.754 120.400 -0.266 0.000 2.412 20 K HA 0.383 4.703 4.320 0.000 0.000 0.284 20 K C -1.959 174.404 176.600 -0.396 0.000 1.046 20 K CA -1.079 54.714 56.287 -0.823 0.000 0.999 20 K CB 0.342 32.444 32.500 -0.664 0.000 0.941 20 K HN 0.235 nan 8.250 nan 0.000 0.474 21 P HA 0.071 nan 4.420 nan 0.000 0.271 21 P C -1.266 175.964 177.300 -0.117 0.000 1.216 21 P CA 0.059 63.084 63.100 -0.125 0.000 0.776 21 P CB 0.739 32.356 31.700 -0.139 0.000 0.881 22 K N 0.771 121.149 120.400 -0.037 0.000 2.512 22 K HA 0.455 4.775 4.320 0.000 0.000 0.263 22 K C -1.126 175.473 176.600 -0.002 0.000 0.966 22 K CA -1.118 55.149 56.287 -0.034 0.000 0.851 22 K CB 1.859 34.337 32.500 -0.036 0.000 1.395 22 K HN 0.017 nan 8.250 nan 0.000 0.440 23 V N 1.841 121.752 119.914 -0.005 0.000 2.585 23 V HA -0.026 4.094 4.120 0.000 0.000 0.296 23 V C -0.046 176.051 176.094 0.004 0.000 1.035 23 V CA 0.155 62.458 62.300 0.005 0.000 1.084 23 V CB 0.700 32.524 31.823 0.002 0.000 0.953 23 V HN 0.670 nan 8.190 nan 0.000 0.483 24 D N 3.456 123.861 120.400 0.008 0.000 2.359 24 D HA 0.172 4.812 4.640 0.000 0.000 0.230 24 D C 0.575 176.876 176.300 0.003 0.000 1.118 24 D CA -0.414 53.588 54.000 0.004 0.000 0.844 24 D CB 1.517 42.319 40.800 0.003 0.000 1.059 24 D HN 0.513 nan 8.370 nan 0.000 0.493 25 D N 2.566 122.966 120.400 0.001 0.000 2.263 25 D HA -0.135 4.505 4.640 0.000 0.000 0.208 25 D C 1.309 177.609 176.300 0.000 0.000 0.971 25 D CA 0.958 54.958 54.000 0.001 0.000 0.867 25 D CB 0.296 41.096 40.800 -0.000 0.000 0.929 25 D HN 0.630 nan 8.370 nan 0.000 0.492 26 E N -0.758 119.442 120.200 -0.001 0.000 2.274 26 E HA -0.068 4.282 4.350 0.000 0.000 0.194 26 E C 1.603 178.203 176.600 -0.001 0.000 0.996 26 E CA 1.339 57.738 56.400 -0.001 0.000 0.840 26 E CB 0.136 29.834 29.700 -0.003 0.000 0.772 26 E HN 0.415 nan 8.360 nan 0.000 0.491 27 T N -3.388 111.167 114.554 0.001 0.000 2.954 27 T HA 0.392 4.742 4.350 0.000 0.000 0.252 27 T C 0.945 175.648 174.700 0.005 0.000 0.983 27 T CA 0.182 62.284 62.100 0.003 0.000 0.941 27 T CB 0.926 69.795 68.868 0.002 0.000 1.141 27 T HN 0.256 nan 8.240 nan 0.000 0.500 31 S N 5.706 121.473 115.700 0.112 0.000 2.525 31 S HA 0.904 5.374 4.470 0.000 0.000 0.290 31 S C -1.097 173.614 174.600 0.184 0.000 1.152 31 S CA -0.157 58.102 58.200 0.099 0.000 1.072 31 S CB 1.074 64.286 63.200 0.020 0.000 1.027 31 S HN 0.551 nan 8.310 nan 0.000 0.500 32 Y N -0.218 120.069 120.300 -0.022 0.000 2.750 32 Y HA 0.675 5.225 4.550 0.000 0.000 0.335 32 Y C -1.104 174.792 175.900 -0.007 0.000 1.252 32 Y CA -1.117 56.968 58.100 -0.025 0.000 1.064 32 Y CB 0.678 39.121 38.460 -0.029 0.000 1.321 32 Y HN 0.402 nan 8.280 nan 0.000 0.451 33 T N 2.438 117.038 114.554 0.077 0.000 2.792 33 T HA 0.409 4.759 4.350 0.000 0.000 0.280 33 T C -1.002 173.786 174.700 0.147 0.000 0.990 33 T CA -0.661 61.436 62.100 -0.004 0.000 0.960 33 T CB 0.908 69.791 68.868 0.026 0.000 0.939 33 T HN 0.738 nan 8.240 nan 0.000 0.439 34 D N 1.921 122.374 120.400 0.087 0.000 2.433 34 D HA 0.435 5.075 4.640 0.000 0.000 0.255 34 D C 1.433 177.772 176.300 0.065 0.000 1.226 34 D CA -0.758 53.349 54.000 0.177 0.000 1.015 34 D CB 0.338 41.256 40.800 0.198 0.000 1.091 34 D HN 0.415 nan 8.370 nan 0.000 0.527 35 A N -0.986 121.811 122.820 -0.038 0.000 2.186 35 A HA -0.142 4.178 4.320 0.000 0.000 0.219 35 A C 1.030 178.430 177.584 -0.306 0.000 1.159 35 A CA 0.943 52.850 52.037 -0.215 0.000 0.680 35 A CB -0.981 17.796 19.000 -0.371 0.000 0.787 35 A HN 0.576 nan 8.150 nan 0.000 0.467 36 Y N -1.257 119.060 120.300 0.029 0.000 2.524 36 Y HA 0.387 4.937 4.550 0.000 0.000 0.266 36 Y C 1.748 177.651 175.900 0.006 0.000 1.180 36 Y CA -0.177 57.932 58.100 0.014 0.000 1.244 36 Y CB -0.007 38.459 38.460 0.010 0.000 1.125 36 Y HN 0.385 nan 8.280 nan 0.000 0.524 37 G N 0.448 109.313 108.800 0.108 0.000 2.162 37 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 37 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 37 G C 0.254 175.179 174.900 0.042 0.000 0.976 37 G CA 0.224 45.362 45.100 0.063 0.000 0.655 37 G HN 0.414 nan 8.290 nan 0.000 0.533 38 Q N 0.367 120.197 119.800 0.051 0.000 2.261 38 Q HA 0.482 4.822 4.340 0.000 0.000 0.252 38 Q C 0.315 176.267 176.000 -0.079 0.000 0.915 38 Q CA -0.434 55.367 55.803 -0.003 0.000 0.915 38 Q CB 0.420 29.165 28.738 0.011 0.000 1.204 38 Q HN 0.531 nan 8.270 nan 0.000 0.421 39 Q N 2.911 122.651 119.800 -0.100 0.000 2.296 39 Q HA 0.157 4.497 4.340 0.000 0.000 0.262 39 Q C -0.718 175.136 176.000 -0.243 0.000 0.981 39 Q CA 0.053 55.757 55.803 -0.166 0.000 0.905 39 Q CB 1.074 29.750 28.738 -0.104 0.000 1.186 39 Q HN 0.493 nan 8.270 nan 0.000 0.399 40 Q N 1.690 121.209 119.800 -0.468 0.000 2.433 40 Q HA 0.458 4.798 4.340 0.000 0.000 0.279 40 Q C -0.846 174.897 176.000 -0.430 0.000 1.105 40 Q CA -0.741 54.754 55.803 -0.515 0.000 0.815 40 Q CB 2.530 30.771 28.738 -0.827 0.000 1.403 40 Q HN 0.534 nan 8.270 nan 0.000 0.435 41 Q N 1.007 120.712 119.800 -0.157 0.000 2.359 41 Q HA 0.659 4.999 4.340 0.000 0.000 0.274 41 Q C -1.033 175.028 176.000 0.102 0.000 1.074 41 Q CA -0.611 55.195 55.803 0.006 0.000 0.810 41 Q CB 3.262 31.996 28.738 -0.007 0.000 1.342 41 Q HN 0.645 nan 8.270 nan 0.000 0.427 42 I N 1.532 122.198 120.570 0.160 0.000 2.619 42 I HA 0.288 4.458 4.170 0.000 0.000 0.292 42 I C -0.791 175.373 176.117 0.079 0.000 1.100 42 I CA -0.703 60.676 61.300 0.133 0.000 1.043 42 I CB 1.890 39.997 38.000 0.178 0.000 1.239 42 I HN 0.583 nan 8.210 nan 0.000 0.420 43 N N 6.066 124.798 118.700 0.053 0.000 2.359 43 N HA 0.014 4.754 4.740 0.000 0.000 0.261 43 N C 0.861 176.389 175.510 0.032 0.000 1.267 43 N CA 0.585 53.657 53.050 0.036 0.000 0.864 43 N CB 0.960 39.464 38.487 0.028 0.000 1.063 43 N HN 0.675 nan 8.380 nan 0.000 0.474 44 R N 2.168 122.683 120.500 0.025 0.000 2.139 44 R HA -0.132 4.208 4.340 0.000 0.000 0.243 44 R C 0.613 176.922 176.300 0.015 0.000 1.145 44 R CA 1.338 57.449 56.100 0.018 0.000 0.976 44 R CB 0.057 30.365 30.300 0.014 0.000 0.866 44 R HN 0.604 nan 8.270 nan 0.000 0.449 45 D N -0.260 120.149 120.400 0.016 0.000 2.312 45 D HA -0.114 4.526 4.640 0.000 0.000 0.211 45 D C 0.912 177.222 176.300 0.016 0.000 0.964 45 D CA 0.881 54.889 54.000 0.014 0.000 0.877 45 D CB -0.206 40.602 40.800 0.013 0.000 0.924 45 D HN 0.349 nan 8.370 nan 0.000 0.515 46 N N 0.174 118.885 118.700 0.019 0.000 2.270 46 N HA 0.019 4.759 4.740 0.000 0.000 0.198 46 N C -0.746 174.776 175.510 0.020 0.000 1.117 46 N CA -0.064 52.998 53.050 0.021 0.000 0.845 46 N CB 0.835 39.338 38.487 0.026 0.000 0.980 46 N HN -0.183 nan 8.380 nan 0.000 0.486 47 V N 1.810 121.734 119.914 0.017 0.000 2.334 47 V HA 0.138 4.258 4.120 0.000 0.000 0.281 47 V C 0.950 177.056 176.094 0.021 0.000 1.016 47 V CA -0.445 61.863 62.300 0.015 0.000 0.832 47 V CB 1.403 33.227 31.823 0.001 0.000 0.999 47 V HN 0.149 nan 8.190 nan 0.000 0.439 48 K N 3.758 124.178 120.400 0.034 0.000 2.044 48 K HA 0.159 4.479 4.320 0.000 0.000 0.204 48 K C 0.456 177.065 176.600 0.016 0.000 1.045 48 K CA 0.990 57.292 56.287 0.026 0.000 0.951 48 K CB 0.487 33.007 32.500 0.033 0.000 0.738 48 K HN 0.816 nan 8.250 nan 0.000 0.443 52 K N 1.679 121.979 120.400 -0.166 0.000 2.285 52 K HA 0.560 4.880 4.320 0.000 0.000 0.286 52 K C 0.495 176.889 176.600 -0.343 0.000 1.072 52 K CA 0.981 56.930 56.287 -0.563 0.000 0.913 52 K CB 0.529 32.710 32.500 -0.532 0.000 1.067 52 K HN 2.131 nan 8.250 nan 0.000 0.479 53 G N 2.953 111.552 108.800 -0.335 0.000 2.325 53 G HA2 -0.075 3.885 3.960 0.000 0.000 0.285 53 G HA3 -0.075 3.885 3.960 0.000 0.000 0.285 53 G C -1.646 173.187 174.900 -0.111 0.000 1.303 53 G CA -0.760 44.233 45.100 -0.179 0.000 0.970 53 G HN 0.594 nan 8.290 nan 0.000 0.490 54 K N 0.000 120.358 120.400 -0.071 0.000 0.000 54 K HA 0.000 4.320 4.320 0.000 0.000 0.000 54 K CA 0.000 56.259 56.287 -0.047 0.000 0.000 54 K CB 0.000 32.476 32.500 -0.040 0.000 0.000 54 K HN 0.000 nan 8.250 nan 0.000 0.000