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_H 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 0.000 174.691 174.700 -0.015 0.000 1.109 7 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 7 T CB 0.000 68.869 68.868 0.002 0.000 0.612 8 T N 1.217 115.761 114.554 -0.016 0.000 3.168 8 T HA 0.464 4.814 4.350 0.000 0.000 0.373 8 T C -3.459 171.234 174.700 -0.013 0.000 1.681 8 T CA -1.265 60.827 62.100 -0.013 0.000 1.135 8 T CB 1.699 70.558 68.868 -0.015 0.000 1.477 8 T HN 0.393 nan 8.240 nan 0.000 0.480 9 P HA 0.401 nan 4.420 nan 0.000 0.268 9 P C -0.668 176.625 177.300 -0.010 0.000 1.204 9 P CA -0.168 62.927 63.100 -0.009 0.000 0.768 9 P CB 0.560 32.256 31.700 -0.006 0.000 0.842 10 c N 3.612 122.205 118.600 -0.011 0.000 2.522 10 c HA 0.619 5.189 4.570 0.000 0.000 0.344 10 c C 1.223 175.306 174.090 -0.010 0.000 1.104 10 c CA 1.093 57.414 56.329 -0.012 0.000 1.317 10 c CB -0.262 42.239 42.510 -0.016 0.000 1.896 10 c HN 0.989 nan 8.230 nan 0.000 0.443 11 G N 7.733 116.528 108.800 -0.009 0.000 2.672 11 G HA2 -0.248 3.712 3.960 0.000 0.000 0.324 11 G HA3 -0.248 3.712 3.960 0.000 0.000 0.324 11 G C -0.926 173.970 174.900 -0.007 0.000 1.286 11 G CA 0.666 45.761 45.100 -0.008 0.000 1.004 11 G HN 0.644 nan 8.290 nan 0.000 0.548 12 P HA 0.205 nan 4.420 nan 0.000 0.245 12 P C 0.799 178.095 177.300 -0.006 0.000 1.206 12 P CA 1.633 64.729 63.100 -0.006 0.000 0.781 12 P CB -0.126 31.570 31.700 -0.006 0.000 0.994 13 V N -2.897 117.012 119.914 -0.008 0.000 3.182 13 V HA 0.848 4.968 4.120 0.000 0.000 0.311 13 V C -0.564 175.525 176.094 -0.010 0.000 1.221 13 V CA -0.761 61.534 62.300 -0.009 0.000 1.060 13 V CB 1.147 32.964 31.823 -0.011 0.000 1.164 13 V HN 0.052 nan 8.190 nan 0.000 0.466 14 T N -1.669 112.879 114.554 -0.011 0.000 2.949 14 T HA 0.472 4.822 4.350 0.000 0.000 0.300 14 T C -0.501 174.190 174.700 -0.016 0.000 0.988 14 T CA -0.339 61.755 62.100 -0.011 0.000 0.993 14 T CB 0.188 69.051 68.868 -0.007 0.000 0.984 14 T HN 0.974 nan 8.240 nan 0.000 0.442 15 c N 2.928 121.515 118.600 -0.021 0.000 2.629 15 c HA 0.679 5.249 4.570 0.000 0.000 0.410 15 c C 1.306 175.378 174.090 -0.029 0.000 1.339 15 c CA -0.276 56.035 56.329 -0.030 0.000 1.810 15 c CB -0.378 42.109 42.510 -0.038 0.000 2.549 15 c HN 0.993 nan 8.230 nan 0.000 0.589 16 S N 1.372 117.051 115.700 -0.035 0.000 2.747 16 S HA 0.721 5.191 4.470 0.000 0.000 0.300 16 S C 1.118 175.683 174.600 -0.059 0.000 1.121 16 S CA 0.584 58.768 58.200 -0.027 0.000 0.995 16 S CB 1.140 64.334 63.200 -0.010 0.000 1.113 16 S HN 1.336 nan 8.310 nan 0.000 0.547 17 G N 1.938 110.719 108.800 -0.031 0.000 2.679 17 G HA2 -0.349 3.611 3.960 0.000 0.000 0.373 17 G HA3 -0.349 3.611 3.960 0.000 0.000 0.373 17 G C 0.971 175.697 174.900 -0.291 0.000 1.114 17 G CA 0.968 46.018 45.100 -0.083 0.000 0.898 17 G HN 1.539 nan 8.290 nan 0.000 0.648 18 A N 0.284 122.736 122.820 -0.614 0.000 2.359 18 A HA 0.473 4.793 4.320 0.000 0.000 0.240 18 A C 1.061 178.465 177.584 -0.300 0.000 1.306 18 A CA 0.873 52.541 52.037 -0.615 0.000 0.898 18 A CB -0.103 18.345 19.000 -0.920 0.000 0.956 18 A HN 0.569 nan 8.150 nan 0.000 0.497 19 Q N -0.288 119.393 119.800 -0.199 0.000 2.230 19 Q HA 0.555 4.895 4.340 0.000 0.000 0.253 19 Q C -0.563 175.378 176.000 -0.099 0.000 0.919 19 Q CA -0.226 55.501 55.803 -0.127 0.000 0.908 19 Q CB 1.941 30.623 28.738 -0.092 0.000 1.245 19 Q HN 0.606 nan 8.270 nan 0.000 0.437 20 M N 2.130 121.681 119.600 -0.083 0.000 2.364 20 M HA 0.321 4.801 4.480 0.000 0.000 0.334 20 M C -0.997 175.273 176.300 -0.049 0.000 1.107 20 M CA -0.667 54.595 55.300 -0.065 0.000 0.988 20 M CB 1.194 33.753 32.600 -0.067 0.000 1.673 20 M HN 0.844 nan 8.290 nan 0.000 0.441 21 c N 4.812 123.388 118.600 -0.039 0.000 2.576 21 c HA 0.317 4.887 4.570 0.000 0.000 0.401 21 c C 0.136 174.211 174.090 -0.026 0.000 1.314 21 c CA -0.130 56.181 56.329 -0.030 0.000 1.855 21 c CB -0.278 42.217 42.510 -0.024 0.000 2.537 21 c HN 0.982 nan 8.230 nan 0.000 0.578 22 E N 4.839 125.025 120.200 -0.024 0.000 2.376 22 E HA 0.445 4.795 4.350 0.000 0.000 0.236 22 E C 0.772 177.362 176.600 -0.016 0.000 0.962 22 E CA -0.360 56.027 56.400 -0.020 0.000 0.768 22 E CB 0.527 30.214 29.700 -0.021 0.000 1.236 22 E HN 0.872 nan 8.360 nan 0.000 0.431 23 V N 3.712 123.617 119.914 -0.015 0.000 0.639 23 V HA -0.471 3.649 4.120 0.000 0.000 0.092 23 V C 0.785 176.872 176.094 -0.012 0.000 1.425 23 V CA 2.357 64.650 62.300 -0.012 0.000 3.259 23 V CB -0.881 30.936 31.823 -0.011 0.000 0.513 23 V HN 0.776 nan 8.190 nan 0.000 0.516 24 D N -0.481 119.912 120.400 -0.012 0.000 2.520 24 D HA 0.255 4.895 4.640 0.000 0.000 0.223 24 D C 0.367 176.660 176.300 -0.012 0.000 1.186 24 D CA 0.298 54.292 54.000 -0.011 0.000 0.821 24 D CB 1.115 41.910 40.800 -0.009 0.000 1.072 24 D HN 0.626 nan 8.370 nan 0.000 0.518 25 K N 0.509 120.901 120.400 -0.014 0.000 2.375 25 K HA 0.472 4.792 4.320 0.000 0.000 0.249 25 K C -1.334 175.254 176.600 -0.020 0.000 0.942 25 K CA -0.498 55.779 56.287 -0.016 0.000 0.806 25 K CB 2.366 34.857 32.500 -0.015 0.000 1.227 25 K HN -0.174 nan 8.250 nan 0.000 0.430 26 c N 4.084 122.670 118.600 -0.023 0.000 2.285 26 c HA 0.568 5.138 4.570 0.000 0.000 0.335 26 c C -0.100 173.970 174.090 -0.034 0.000 1.267 26 c CA -0.710 55.601 56.329 -0.030 0.000 1.762 26 c CB -0.347 42.144 42.510 -0.032 0.000 2.365 26 c HN 0.526 nan 8.230 nan 0.000 0.527 27 V N 0.961 120.852 119.914 -0.040 0.000 3.074 27 V HA 0.724 4.844 4.120 0.000 0.000 0.314 27 V C 0.054 176.114 176.094 -0.057 0.000 1.117 27 V CA -0.795 61.481 62.300 -0.041 0.000 1.014 27 V CB 0.806 32.610 31.823 -0.033 0.000 1.057 27 V HN 0.853 nan 8.190 nan 0.000 0.438 28 c N 1.122 119.689 118.600 -0.055 0.000 2.500 28 c HA 0.770 5.340 4.570 0.000 0.000 0.367 28 c C 0.848 174.897 174.090 -0.067 0.000 1.283 28 c CA 0.013 56.300 56.329 -0.070 0.000 2.456 28 c CB 0.848 43.328 42.510 -0.050 0.000 2.457 28 c HN 1.031 nan 8.230 nan 0.000 0.632 29 S N 0.176 115.821 115.700 -0.091 0.000 2.600 29 S HA 0.330 4.800 4.470 0.000 0.000 0.300 29 S C 0.023 174.579 174.600 -0.075 0.000 1.087 29 S CA -0.481 57.665 58.200 -0.090 0.000 0.965 29 S CB 1.471 64.595 63.200 -0.127 0.000 1.089 29 S HN 0.754 nan 8.310 nan 0.000 0.496 30 D N 0.587 120.963 120.400 -0.040 0.000 2.354 30 D HA 0.076 4.716 4.640 0.000 0.000 0.209 30 D C 0.600 176.925 176.300 0.043 0.000 1.015 30 D CA 0.069 54.087 54.000 0.031 0.000 0.867 30 D CB 0.039 40.851 40.800 0.020 0.000 0.933 30 D HN 0.296 nan 8.370 nan 0.000 0.520 31 L N 1.711 122.878 121.223 -0.094 0.000 2.628 31 L HA -0.045 4.295 4.340 0.000 0.000 0.274 31 L C -0.680 175.985 176.870 -0.343 0.000 1.209 31 L CA 0.920 55.675 54.840 -0.141 0.000 0.930 31 L CB -0.026 41.948 42.059 -0.142 0.000 1.183 31 L HN -0.013 nan 8.230 nan 0.000 0.492 32 H N 1.705 120.667 119.070 -0.180 0.000 3.046 32 H HA 0.356 4.912 4.556 0.000 0.000 0.361 32 H C -0.456 174.813 175.328 -0.098 0.000 1.235 32 H CA -0.433 55.448 56.048 -0.278 0.000 1.146 32 H CB 1.075 30.491 29.762 -0.578 0.000 1.859 32 H HN 0.835 nan 8.280 nan 0.000 0.548 33 c N 0.460 119.145 118.600 0.142 0.000 2.520 33 c HA 0.395 4.965 4.570 0.000 0.000 0.376 33 c C 0.610 174.847 174.090 0.245 0.000 1.268 33 c CA -0.938 55.494 56.329 0.170 0.000 2.414 33 c CB 0.315 42.937 42.510 0.186 0.000 2.521 33 c HN 0.800 nan 8.230 nan 0.000 0.618 34 K N 1.769 122.269 120.400 0.167 0.000 3.173 34 K HA 0.337 4.657 4.320 0.000 0.000 0.255 34 K C 0.009 176.689 176.600 0.134 0.000 1.235 34 K CA -0.196 56.184 56.287 0.155 0.000 1.250 34 K CB -0.205 32.350 32.500 0.090 0.000 1.382 34 K HN 0.570 nan 8.250 nan 0.000 0.421 35 V N 0.534 120.551 119.914 0.172 0.000 3.556 35 V HA 0.199 4.319 4.120 0.000 0.000 0.292 35 V C 0.356 176.446 176.094 -0.007 0.000 1.030 35 V CA -0.796 61.539 62.300 0.059 0.000 1.009 35 V CB 0.994 32.826 31.823 0.015 0.000 1.242 35 V HN 0.259 nan 8.190 nan 0.000 0.431 36 K N 0.439 120.793 120.400 -0.076 0.000 2.579 36 K HA 0.393 4.713 4.320 0.000 0.000 0.225 36 K C -1.312 175.176 176.600 -0.187 0.000 0.992 36 K CA -0.399 55.821 56.287 -0.112 0.000 1.018 36 K CB 0.632 33.089 32.500 -0.072 0.000 1.249 36 K HN 0.820 nan 8.250 nan 0.000 0.489 37 c N 2.898 121.312 118.600 -0.310 0.000 2.627 37 c HA 0.038 4.608 4.570 0.000 0.000 0.404 37 c C 1.966 175.900 174.090 -0.261 0.000 1.340 37 c CA -0.331 55.798 56.329 -0.333 0.000 1.758 37 c CB 0.075 42.268 42.510 -0.529 0.000 2.501 37 c HN 0.916 nan 8.230 nan 0.000 0.588 38 E N 1.154 121.176 120.200 -0.296 0.000 2.097 38 E HA -0.214 4.136 4.350 0.000 0.000 0.196 38 E C 0.807 177.119 176.600 -0.479 0.000 1.000 38 E CA 1.718 57.864 56.400 -0.422 0.000 0.804 38 E CB 0.060 29.406 29.700 -0.591 0.000 0.740 38 E HN 0.901 nan 8.360 nan 0.000 0.454 39 H N -1.430 117.592 119.070 -0.081 0.000 2.594 39 H HA 0.368 4.924 4.556 0.000 0.000 0.279 39 H C 0.393 175.687 175.328 -0.056 0.000 1.042 39 H CA -0.077 55.937 56.048 -0.056 0.000 1.177 39 H CB 1.262 31.000 29.762 -0.041 0.000 1.524 39 H HN 0.316 nan 8.280 nan 0.000 0.537 40 G N 0.288 109.059 108.800 -0.049 0.000 2.712 40 G HA2 -0.231 3.729 3.960 0.000 0.000 0.683 40 G HA3 -0.231 3.729 3.960 0.000 0.000 0.683 40 G C -0.671 174.184 174.900 -0.074 0.000 1.320 40 G CA -1.009 44.061 45.100 -0.050 0.000 0.847 40 G HN 0.152 nan 8.290 nan 0.000 0.553 41 F N 0.986 120.967 119.950 0.052 0.000 2.471 41 F HA 0.411 4.938 4.527 0.000 0.000 0.353 41 F C 1.344 177.234 175.800 0.150 0.000 1.113 41 F CA 0.742 58.817 58.000 0.125 0.000 1.262 41 F CB 1.039 40.164 39.000 0.209 0.000 1.146 41 F HN 0.628 nan 8.300 nan 0.000 0.578 42 K N 3.775 124.376 120.400 0.334 0.000 2.412 42 K HA 0.136 4.456 4.320 0.000 0.000 0.281 42 K C -0.815 176.028 176.600 0.405 0.000 1.027 42 K CA -0.175 56.263 56.287 0.250 0.000 0.989 42 K CB 0.445 32.992 32.500 0.079 0.000 0.935 42 K HN 0.583 nan 8.250 nan 0.000 0.475 43 K N 3.444 124.021 120.400 0.295 0.000 2.207 43 K HA 0.135 4.455 4.320 0.000 0.000 0.255 43 K C -0.786 175.978 176.600 0.272 0.000 0.941 43 K CA -1.034 55.411 56.287 0.264 0.000 0.825 43 K CB 1.257 33.849 32.500 0.154 0.000 1.119 43 K HN 0.784 nan 8.250 nan 0.000 0.430 44 D N 0.505 121.023 120.400 0.197 0.000 2.423 44 D HA 0.037 4.677 4.640 0.000 0.000 0.255 44 D C 0.082 176.428 176.300 0.078 0.000 1.174 44 D CA -0.409 53.690 54.000 0.165 0.000 1.008 44 D CB 0.506 41.314 40.800 0.014 0.000 1.101 44 D HN 0.402 nan 8.370 nan 0.000 0.516 45 D N -1.046 119.393 120.400 0.065 0.000 2.271 45 D HA -0.159 4.481 4.640 0.000 0.000 0.207 45 D C 0.695 177.007 176.300 0.020 0.000 0.983 45 D CA 1.078 55.102 54.000 0.040 0.000 0.878 45 D CB -0.164 40.657 40.800 0.034 0.000 0.920 45 D HN 0.335 nan 8.370 nan 0.000 0.479 46 N N -0.722 117.981 118.700 0.005 0.000 2.412 46 N HA 0.145 4.885 4.740 0.000 0.000 0.184 46 N C 1.466 176.973 175.510 -0.006 0.000 1.101 46 N CA 0.847 53.892 53.050 -0.008 0.000 0.881 46 N CB 0.710 39.180 38.487 -0.029 0.000 0.969 46 N HN 0.248 nan 8.380 nan 0.000 0.459 47 G N -0.722 108.082 108.800 0.006 0.000 2.232 47 G HA2 -0.283 3.677 3.960 0.000 0.000 0.226 47 G HA3 -0.283 3.677 3.960 0.000 0.000 0.226 47 G C 0.239 175.146 174.900 0.012 0.000 0.996 47 G CA 0.030 45.139 45.100 0.016 0.000 0.626 47 G HN 0.394 nan 8.290 nan 0.000 0.509 48 c N 1.843 120.429 118.600 -0.024 0.000 2.656 48 c HA 0.570 5.140 4.570 0.000 0.000 0.391 48 c C 0.730 174.808 174.090 -0.021 0.000 1.300 48 c CA -0.328 55.972 56.329 -0.049 0.000 2.302 48 c CB 0.566 43.000 42.510 -0.126 0.000 2.655 48 c HN 0.539 nan 8.230 nan 0.000 0.656 49 E N 0.084 120.298 120.200 0.022 0.000 2.191 49 E HA 0.320 4.670 4.350 0.000 0.000 0.274 49 E C -1.421 175.223 176.600 0.073 0.000 0.948 49 E CA -0.401 56.097 56.400 0.165 0.000 0.802 49 E CB 0.930 30.808 29.700 0.296 0.000 1.137 49 E HN 0.537 nan 8.360 nan 0.000 0.397 50 Y N 1.038 121.398 120.300 0.099 0.000 2.425 50 Y HA 0.025 4.575 4.550 -0.000 0.000 0.331 50 Y C 1.482 177.321 175.900 -0.102 0.000 1.157 50 Y CA 0.283 58.395 58.100 0.020 0.000 1.372 50 Y CB 0.696 39.209 38.460 0.089 0.000 1.253 50 Y HN 0.767 nan 8.280 nan 0.000 0.536 51 A N 1.944 124.654 122.820 -0.183 0.000 1.896 51 A HA -0.273 4.047 4.320 0.000 0.000 0.220 51 A C 1.404 178.917 177.584 -0.118 0.000 1.206 51 A CA 2.067 53.818 52.037 -0.477 0.000 0.647 51 A CB -0.835 18.004 19.000 -0.268 0.000 0.828 51 A HN 0.771 nan 8.150 nan 0.000 0.455 52 c N 0.112 118.831 118.600 0.198 0.000 3.359 52 c HA 0.678 5.248 4.570 0.000 0.000 0.194 52 c C -0.678 173.616 174.090 0.341 0.000 1.659 52 c CA -0.723 55.836 56.329 0.383 0.000 1.338 52 c CB -1.837 40.797 42.510 0.206 0.000 2.109 52 c HN 0.386 nan 8.230 nan 0.000 0.518 53 I N 1.380 122.215 120.570 0.442 0.000 2.571 53 I HA 0.357 4.527 4.170 0.000 0.000 0.289 53 I C -0.258 175.956 176.117 0.162 0.000 1.115 53 I CA -0.240 61.172 61.300 0.187 0.000 1.045 53 I CB 1.694 39.700 38.000 0.010 0.000 1.238 53 I HN 0.168 nan 8.210 nan 0.000 0.424 54 c N 4.161 122.751 118.600 -0.016 0.000 2.405 54 c HA 0.740 5.310 4.570 0.000 0.000 0.365 54 c C 0.986 175.071 174.090 -0.008 0.000 1.233 54 c CA -0.561 55.712 56.329 -0.093 0.000 2.230 54 c CB 0.925 43.330 42.510 -0.176 0.000 2.443 54 c HN 0.813 nan 8.230 nan 0.000 0.556 55 A N 1.838 124.675 122.820 0.030 0.000 2.401 55 A HA 0.257 4.577 4.320 0.000 0.000 0.259 55 A C 0.643 178.263 177.584 0.059 0.000 1.103 55 A CA -0.096 51.970 52.037 0.048 0.000 0.789 55 A CB 0.085 19.128 19.000 0.072 0.000 1.035 55 A HN 0.944 nan 8.150 nan 0.000 0.491 56 D N 0.753 121.140 120.400 -0.021 0.000 2.219 56 D HA 0.276 4.916 4.640 0.000 0.000 0.205 56 D C 0.689 176.782 176.300 -0.345 0.000 0.970 56 D CA 2.142 56.098 54.000 -0.074 0.000 0.851 56 D CB 0.120 40.877 40.800 -0.072 0.000 0.943 56 D HN 0.792 nan 8.370 nan 0.000 0.488 57 A N -0.320 122.252 122.820 -0.414 0.000 2.612 57 A HA 0.521 4.841 4.320 0.000 0.000 0.293 57 A C -2.647 174.738 177.584 -0.333 0.000 1.075 57 A CA -1.272 50.388 52.037 -0.628 0.000 0.680 57 A CB 0.811 19.623 19.000 -0.313 0.000 1.279 57 A HN -0.176 nan 8.150 nan 0.000 0.411 58 P HA 0.022 nan 4.420 nan 0.000 0.265 58 P C -0.372 176.916 177.300 -0.020 0.000 1.193 58 P CA 0.198 63.285 63.100 -0.022 0.000 0.765 58 P CB 0.621 32.335 31.700 0.024 0.000 0.823 59 Q N 0.000 119.809 119.800 0.015 0.000 0.000 59 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 59 Q CA 0.000 55.813 55.803 0.017 0.000 0.000 59 Q CB 0.000 28.760 28.738 0.037 0.000 0.000 59 Q HN 0.000 nan 8.270 nan 0.000 0.000