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 1c9t_1_J DATA FIRST_RESID 7 DATA SEQUENCE TTPcGPVTcS GAQMcEVDKc VcSDLHcKVK cEHGFKKDDN GcEYAcIcAD DATA SEQUENCE APQ 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.705 174.700 0.009 0.000 1.109 7 T CA 0.000 62.111 62.100 0.018 0.000 1.349 7 T CB 0.000 68.891 68.868 0.039 0.000 0.612 8 T N 1.147 115.703 114.554 0.002 0.000 3.401 8 T HA 0.439 4.789 4.350 -0.000 0.000 0.405 8 T C -3.471 171.227 174.700 -0.003 0.000 1.688 8 T CA -1.152 60.948 62.100 -0.001 0.000 1.143 8 T CB 1.324 70.189 68.868 -0.004 0.000 1.526 8 T HN 0.295 nan 8.240 nan 0.000 0.472 9 P HA 0.472 nan 4.420 nan 0.000 0.268 9 P C -0.669 176.628 177.300 -0.005 0.000 1.205 9 P CA -0.348 62.750 63.100 -0.003 0.000 0.771 9 P CB 0.427 32.126 31.700 -0.002 0.000 0.858 10 c N 3.796 122.393 118.600 -0.006 0.000 2.599 10 c HA 0.689 5.259 4.570 -0.000 0.000 0.354 10 c C 1.075 175.161 174.090 -0.007 0.000 1.092 10 c CA 0.932 57.257 56.329 -0.008 0.000 1.280 10 c CB -0.404 42.100 42.510 -0.010 0.000 1.829 10 c HN 0.953 nan 8.230 nan 0.000 0.454 11 G N 7.597 116.393 108.800 -0.006 0.000 2.634 11 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.309 11 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.309 11 G C -1.127 173.770 174.900 -0.005 0.000 1.265 11 G CA 0.567 45.664 45.100 -0.006 0.000 0.998 11 G HN 0.706 nan 8.290 nan 0.000 0.551 12 P HA 0.228 nan 4.420 nan 0.000 0.249 12 P C 0.656 177.954 177.300 -0.005 0.000 1.229 12 P CA 1.457 64.554 63.100 -0.004 0.000 0.788 12 P CB -0.138 31.559 31.700 -0.004 0.000 1.072 13 V N -2.958 116.952 119.914 -0.006 0.000 3.181 13 V HA 0.847 4.967 4.120 -0.000 0.000 0.314 13 V C -0.468 175.623 176.094 -0.006 0.000 1.173 13 V CA -0.817 61.479 62.300 -0.006 0.000 1.052 13 V CB 1.209 33.027 31.823 -0.008 0.000 1.123 13 V HN 0.065 nan 8.190 nan 0.000 0.454 14 T N -1.685 112.865 114.554 -0.006 0.000 2.949 14 T HA 0.486 4.836 4.350 -0.000 0.000 0.300 14 T C -0.404 174.292 174.700 -0.008 0.000 0.988 14 T CA -0.365 61.732 62.100 -0.005 0.000 0.993 14 T CB 0.156 69.023 68.868 -0.002 0.000 0.984 14 T HN 0.980 nan 8.240 nan 0.000 0.442 15 c N 3.881 122.475 118.600 -0.010 0.000 2.632 15 c HA 0.681 5.251 4.570 -0.000 0.000 0.415 15 c C 1.452 175.537 174.090 -0.009 0.000 1.332 15 c CA -0.533 55.787 56.329 -0.016 0.000 1.874 15 c CB -0.786 41.712 42.510 -0.021 0.000 2.596 15 c HN 1.073 nan 8.230 nan 0.000 0.590 16 S N 2.557 118.248 115.700 -0.014 0.000 2.739 16 S HA 0.781 5.251 4.470 -0.000 0.000 0.306 16 S C 0.925 175.521 174.600 -0.006 0.000 1.115 16 S CA 0.145 58.346 58.200 0.001 0.000 0.985 16 S CB 1.125 64.328 63.200 0.005 0.000 1.133 16 S HN 1.628 nan 8.310 nan 0.000 0.541 17 G N 1.707 110.536 108.800 0.048 0.000 2.714 17 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.368 17 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.368 17 G C 1.140 176.040 174.900 -0.000 0.000 1.034 17 G CA 1.584 46.754 45.100 0.117 0.000 0.867 17 G HN 1.962 nan 8.290 nan 0.000 0.751 18 A N 0.333 122.920 122.820 -0.388 0.000 2.302 18 A HA 0.462 4.782 4.320 -0.000 0.000 0.219 18 A C 1.133 178.588 177.584 -0.215 0.000 1.243 18 A CA 0.884 52.665 52.037 -0.428 0.000 0.856 18 A CB -0.040 18.458 19.000 -0.837 0.000 0.893 18 A HN 0.617 nan 8.150 nan 0.000 0.491 19 Q N -0.276 119.443 119.800 -0.135 0.000 2.243 19 Q HA 0.536 4.876 4.340 -0.000 0.000 0.252 19 Q C -0.472 175.490 176.000 -0.064 0.000 0.909 19 Q CA -0.161 55.586 55.803 -0.093 0.000 0.922 19 Q CB 1.788 30.484 28.738 -0.070 0.000 1.215 19 Q HN 0.592 nan 8.270 nan 0.000 0.427 20 M N 2.137 121.700 119.600 -0.062 0.000 2.336 20 M HA 0.345 4.825 4.480 -0.000 0.000 0.342 20 M C -1.012 175.266 176.300 -0.038 0.000 1.128 20 M CA -0.683 54.589 55.300 -0.048 0.000 1.016 20 M CB 1.129 33.696 32.600 -0.056 0.000 1.665 20 M HN 0.862 nan 8.290 nan 0.000 0.445 21 c N 5.088 123.671 118.600 -0.028 0.000 2.369 21 c HA 0.448 5.018 4.570 -0.000 0.000 0.358 21 c C -0.332 173.745 174.090 -0.021 0.000 1.274 21 c CA -0.234 56.082 56.329 -0.023 0.000 1.935 21 c CB -0.107 42.393 42.510 -0.017 0.000 2.431 21 c HN 0.937 nan 8.230 nan 0.000 0.545 22 E N 4.778 124.966 120.200 -0.020 0.000 2.256 22 E HA 0.434 4.784 4.350 -0.000 0.000 0.243 22 E C 0.772 177.364 176.600 -0.014 0.000 0.925 22 E CA -0.388 56.001 56.400 -0.017 0.000 0.748 22 E CB 1.259 30.947 29.700 -0.019 0.000 1.206 22 E HN 0.762 nan 8.360 nan 0.000 0.428 23 V N 2.287 122.194 119.914 -0.012 0.000 0.643 23 V HA -0.475 3.645 4.120 -0.000 0.000 0.092 23 V C 1.157 177.245 176.094 -0.009 0.000 1.388 23 V CA 2.536 64.830 62.300 -0.010 0.000 3.247 23 V CB -1.091 30.727 31.823 -0.009 0.000 0.496 23 V HN 0.859 nan 8.190 nan 0.000 0.497 24 D N 0.506 120.900 120.400 -0.010 0.000 2.520 24 D HA 0.253 4.893 4.640 -0.000 0.000 0.223 24 D C 0.226 176.520 176.300 -0.010 0.000 1.186 24 D CA 0.504 54.498 54.000 -0.009 0.000 0.821 24 D CB 0.147 40.942 40.800 -0.007 0.000 1.072 24 D HN 0.903 nan 8.370 nan 0.000 0.518 25 K N -0.458 119.935 120.400 -0.012 0.000 2.375 25 K HA 0.655 4.975 4.320 -0.000 0.000 0.249 25 K C -1.222 175.367 176.600 -0.018 0.000 0.942 25 K CA -0.771 55.507 56.287 -0.014 0.000 0.806 25 K CB 1.784 34.276 32.500 -0.014 0.000 1.227 25 K HN -0.117 nan 8.250 nan 0.000 0.430 26 c N 3.106 121.694 118.600 -0.020 0.000 2.285 26 c HA 0.550 5.120 4.570 -0.000 0.000 0.335 26 c C 0.329 174.400 174.090 -0.031 0.000 1.267 26 c CA -0.492 55.822 56.329 -0.026 0.000 1.762 26 c CB -0.178 42.316 42.510 -0.026 0.000 2.365 26 c HN 0.613 nan 8.230 nan 0.000 0.527 27 V N 1.757 121.649 119.914 -0.037 0.000 3.126 27 V HA 0.765 4.885 4.120 -0.000 0.000 0.314 27 V C 0.062 176.123 176.094 -0.056 0.000 1.138 27 V CA -0.683 61.593 62.300 -0.041 0.000 1.034 27 V CB 1.021 32.824 31.823 -0.034 0.000 1.075 27 V HN 0.848 nan 8.190 nan 0.000 0.442 28 c N 1.248 119.813 118.600 -0.059 0.000 2.480 28 c HA 0.799 5.369 4.570 -0.000 0.000 0.358 28 c C 0.789 174.831 174.090 -0.079 0.000 1.309 28 c CA 0.175 56.456 56.329 -0.079 0.000 2.465 28 c CB 1.054 43.524 42.510 -0.066 0.000 2.379 28 c HN 1.127 nan 8.230 nan 0.000 0.642 29 S N -1.103 114.529 115.700 -0.113 0.000 2.634 29 S HA 0.383 4.853 4.470 -0.000 0.000 0.296 29 S C -0.299 174.213 174.600 -0.146 0.000 1.104 29 S CA -0.490 57.637 58.200 -0.122 0.000 0.920 29 S CB 1.255 64.364 63.200 -0.152 0.000 1.111 29 S HN 0.757 nan 8.310 nan 0.000 0.493 30 D N 1.143 121.479 120.400 -0.108 0.000 2.369 30 D HA 0.252 4.892 4.640 -0.000 0.000 0.211 30 D C 0.011 176.240 176.300 -0.119 0.000 1.077 30 D CA -0.023 53.949 54.000 -0.046 0.000 0.842 30 D CB 0.132 40.945 40.800 0.021 0.000 0.947 30 D HN 0.289 nan 8.370 nan 0.000 0.509 31 L N 1.565 122.646 121.223 -0.237 0.000 2.534 31 L HA 0.151 4.491 4.340 -0.000 0.000 0.271 31 L C -0.593 175.979 176.870 -0.496 0.000 1.178 31 L CA 0.792 55.488 54.840 -0.240 0.000 0.907 31 L CB 0.118 42.066 42.059 -0.184 0.000 1.164 31 L HN 0.151 nan 8.230 nan 0.000 0.482 32 H N 1.095 120.070 119.070 -0.158 0.000 3.046 32 H HA 0.299 4.855 4.556 -0.000 0.000 0.361 32 H C -0.389 174.869 175.328 -0.116 0.000 1.235 32 H CA -0.717 55.161 56.048 -0.284 0.000 1.146 32 H CB 1.155 30.672 29.762 -0.407 0.000 1.859 32 H HN 0.784 nan 8.280 nan 0.000 0.548 33 c N 0.561 119.199 118.600 0.063 0.000 2.500 33 c HA 0.383 4.953 4.570 -0.000 0.000 0.367 33 c C 0.611 174.822 174.090 0.202 0.000 1.283 33 c CA -0.900 55.493 56.329 0.107 0.000 2.456 33 c CB 0.279 42.852 42.510 0.105 0.000 2.457 33 c HN 0.812 nan 8.230 nan 0.000 0.632 34 K N 1.660 122.152 120.400 0.153 0.000 3.141 34 K HA 0.349 4.669 4.320 -0.000 0.000 0.248 34 K C 0.202 176.877 176.600 0.124 0.000 1.282 34 K CA -0.256 56.123 56.287 0.152 0.000 1.251 34 K CB -0.068 32.489 32.500 0.094 0.000 1.533 34 K HN 0.620 nan 8.250 nan 0.000 0.409 35 V N -0.364 119.650 119.914 0.167 0.000 3.709 35 V HA 0.270 4.390 4.120 -0.000 0.000 0.276 35 V C 0.534 176.623 176.094 -0.008 0.000 0.967 35 V CA -0.829 61.518 62.300 0.079 0.000 0.944 35 V CB 0.616 32.496 31.823 0.095 0.000 1.243 35 V HN 0.178 nan 8.190 nan 0.000 0.413 36 K N 0.611 120.973 120.400 -0.062 0.000 2.592 36 K HA 0.366 4.686 4.320 -0.000 0.000 0.212 36 K C -1.370 175.126 176.600 -0.173 0.000 1.013 36 K CA -0.261 55.951 56.287 -0.125 0.000 1.034 36 K CB 0.700 33.151 32.500 -0.082 0.000 1.292 36 K HN 0.856 nan 8.250 nan 0.000 0.521 37 c N 2.470 120.892 118.600 -0.297 0.000 2.629 37 c HA 0.080 4.650 4.570 -0.000 0.000 0.410 37 c C 2.185 176.129 174.090 -0.243 0.000 1.339 37 c CA -0.271 55.889 56.329 -0.281 0.000 1.810 37 c CB 0.071 42.312 42.510 -0.447 0.000 2.549 37 c HN 0.827 nan 8.230 nan 0.000 0.589 38 E N 1.498 121.558 120.200 -0.234 0.000 2.058 38 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 38 E C 0.737 177.109 176.600 -0.381 0.000 0.997 38 E CA 1.678 57.876 56.400 -0.337 0.000 0.801 38 E CB 0.005 29.431 29.700 -0.457 0.000 0.746 38 E HN 0.909 nan 8.360 nan 0.000 0.450 39 H N -0.972 118.045 119.070 -0.088 0.000 2.505 39 H HA 0.355 4.911 4.556 -0.000 0.000 0.289 39 H C 0.210 175.478 175.328 -0.099 0.000 1.052 39 H CA -0.233 55.771 56.048 -0.074 0.000 1.156 39 H CB 1.105 30.843 29.762 -0.039 0.000 1.507 39 H HN 0.376 nan 8.280 nan 0.000 0.548 40 G N 0.298 109.028 108.800 -0.116 0.000 2.756 40 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.678 40 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.678 40 G C -0.567 174.221 174.900 -0.187 0.000 1.349 40 G CA -0.960 44.008 45.100 -0.221 0.000 0.847 40 G HN 0.215 nan 8.290 nan 0.000 0.548 41 F N 1.002 120.959 119.950 0.013 0.000 2.484 41 F HA 0.377 4.904 4.527 -0.000 0.000 0.360 41 F C 1.326 177.205 175.800 0.131 0.000 1.101 41 F CA 0.461 58.507 58.000 0.076 0.000 1.251 41 F CB 1.026 40.083 39.000 0.094 0.000 1.132 41 F HN 0.634 nan 8.300 nan 0.000 0.570 42 K N 3.801 124.433 120.400 0.386 0.000 2.451 42 K HA 0.108 4.428 4.320 -0.000 0.000 0.280 42 K C -0.941 175.889 176.600 0.383 0.000 1.020 42 K CA -0.092 56.396 56.287 0.335 0.000 1.008 42 K CB 0.483 33.165 32.500 0.304 0.000 0.917 42 K HN 0.582 nan 8.250 nan 0.000 0.478 43 K N 3.401 123.945 120.400 0.241 0.000 2.207 43 K HA 0.144 4.464 4.320 -0.000 0.000 0.255 43 K C -0.830 175.814 176.600 0.072 0.000 0.941 43 K CA -1.031 55.318 56.287 0.104 0.000 0.825 43 K CB 1.212 33.753 32.500 0.069 0.000 1.119 43 K HN 0.767 nan 8.250 nan 0.000 0.430 44 D N 0.620 120.946 120.400 -0.125 0.000 2.411 44 D HA 0.014 4.654 4.640 -0.000 0.000 0.251 44 D C -0.015 176.271 176.300 -0.023 0.000 1.201 44 D CA -0.341 53.609 54.000 -0.084 0.000 0.996 44 D CB 0.535 41.160 40.800 -0.291 0.000 1.101 44 D HN 0.424 nan 8.370 nan 0.000 0.504 45 D N -1.033 119.370 120.400 0.005 0.000 2.265 45 D HA -0.135 4.505 4.640 -0.000 0.000 0.208 45 D C 0.715 177.008 176.300 -0.012 0.000 0.977 45 D CA 0.963 54.967 54.000 0.006 0.000 0.871 45 D CB -0.173 40.636 40.800 0.015 0.000 0.925 45 D HN 0.316 nan 8.370 nan 0.000 0.485 46 N N -0.878 117.801 118.700 -0.035 0.000 2.398 46 N HA 0.168 4.908 4.740 -0.000 0.000 0.188 46 N C 1.309 176.795 175.510 -0.040 0.000 1.122 46 N CA 0.754 53.781 53.050 -0.038 0.000 0.866 46 N CB 0.978 39.434 38.487 -0.051 0.000 0.970 46 N HN 0.219 nan 8.380 nan 0.000 0.462 47 G N -0.865 107.911 108.800 -0.041 0.000 2.234 47 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.235 47 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.235 47 G C 0.287 175.162 174.900 -0.042 0.000 0.997 47 G CA 0.036 45.119 45.100 -0.028 0.000 0.623 47 G HN 0.375 nan 8.290 nan 0.000 0.514 48 c N 1.898 120.444 118.600 -0.089 0.000 2.657 48 c HA 0.554 5.124 4.570 -0.000 0.000 0.404 48 c C 0.768 174.776 174.090 -0.137 0.000 1.291 48 c CA -0.347 55.913 56.329 -0.116 0.000 2.218 48 c CB 0.553 42.959 42.510 -0.174 0.000 2.687 48 c HN 0.535 nan 8.230 nan 0.000 0.634 49 E N 0.228 120.390 120.200 -0.063 0.000 2.191 49 E HA 0.297 4.647 4.350 -0.000 0.000 0.278 49 E C -1.324 175.256 176.600 -0.033 0.000 0.972 49 E CA -0.268 56.164 56.400 0.054 0.000 0.804 49 E CB 0.855 30.725 29.700 0.283 0.000 1.110 49 E HN 0.557 nan 8.360 nan 0.000 0.394 50 Y N 1.009 121.350 120.300 0.067 0.000 2.425 50 Y HA 0.022 4.572 4.550 -0.000 0.000 0.331 50 Y C 1.536 177.355 175.900 -0.134 0.000 1.157 50 Y CA 0.123 58.212 58.100 -0.018 0.000 1.372 50 Y CB 0.740 39.217 38.460 0.029 0.000 1.253 50 Y HN 0.753 nan 8.280 nan 0.000 0.536 51 A N 1.895 124.650 122.820 -0.108 0.000 1.896 51 A HA -0.291 4.029 4.320 -0.000 0.000 0.220 51 A C 1.344 178.774 177.584 -0.256 0.000 1.206 51 A CA 2.113 53.947 52.037 -0.338 0.000 0.647 51 A CB -0.874 18.005 19.000 -0.202 0.000 0.828 51 A HN 0.779 nan 8.150 nan 0.000 0.455 52 c N 0.271 118.845 118.600 -0.044 0.000 3.359 52 c HA 0.644 5.214 4.570 -0.000 0.000 0.194 52 c C -0.808 173.393 174.090 0.186 0.000 1.659 52 c CA -0.782 55.592 56.329 0.075 0.000 1.338 52 c CB -1.716 40.831 42.510 0.063 0.000 2.109 52 c HN 0.375 nan 8.230 nan 0.000 0.518 53 I N 1.647 122.397 120.570 0.301 0.000 2.571 53 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 53 I C -0.100 176.233 176.117 0.360 0.000 1.115 53 I CA -0.276 61.165 61.300 0.234 0.000 1.045 53 I CB 1.498 39.535 38.000 0.062 0.000 1.238 53 I HN 0.132 nan 8.210 nan 0.000 0.424 54 c N 3.945 122.677 118.600 0.220 0.000 2.459 54 c HA 0.695 5.265 4.570 -0.000 0.000 0.374 54 c C 1.096 175.259 174.090 0.122 0.000 1.241 54 c CA -0.355 56.058 56.329 0.140 0.000 2.352 54 c CB 0.950 43.477 42.510 0.030 0.000 2.490 54 c HN 0.840 nan 8.230 nan 0.000 0.583 55 A N 1.646 124.536 122.820 0.117 0.000 2.354 55 A HA 0.371 4.691 4.320 -0.000 0.000 0.269 55 A C 0.643 178.299 177.584 0.120 0.000 1.109 55 A CA -0.308 51.800 52.037 0.118 0.000 0.800 55 A CB 0.201 19.270 19.000 0.115 0.000 1.045 55 A HN 0.932 nan 8.150 nan 0.000 0.489 56 D N 0.845 121.300 120.400 0.091 0.000 2.317 56 D HA 0.364 5.004 4.640 -0.000 0.000 0.211 56 D C 0.468 176.821 176.300 0.088 0.000 0.966 56 D CA 1.236 55.291 54.000 0.092 0.000 0.876 56 D CB 0.064 40.893 40.800 0.049 0.000 0.927 56 D HN 0.712 nan 8.370 nan 0.000 0.519 57 A N 0.320 123.127 122.820 -0.021 0.000 2.604 57 A HA 0.545 4.865 4.320 -0.000 0.000 0.295 57 A C -2.781 174.567 177.584 -0.393 0.000 1.067 57 A CA -1.496 50.364 52.037 -0.296 0.000 0.683 57 A CB 0.926 19.830 19.000 -0.160 0.000 1.281 57 A HN -0.132 nan 8.150 nan 0.000 0.407 58 P HA 0.141 nan 4.420 nan 0.000 0.268 58 P C -0.460 176.757 177.300 -0.138 0.000 1.205 58 P CA 0.248 63.157 63.100 -0.318 0.000 0.771 58 P CB 0.561 32.091 31.700 -0.285 0.000 0.858 59 Q N 0.000 119.766 119.800 -0.056 0.000 0.000 59 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 59 Q CA 0.000 55.789 55.803 -0.024 0.000 0.000 59 Q CB 0.000 28.742 28.738 0.007 0.000 0.000 59 Q HN 0.000 nan 8.270 nan 0.000 0.000