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 1csb_1_D DATA FIRST_RESID 1 DATA SEQUENCE LPASFDAREQ WPQcPTIKEI RDQGSCGSCW AFGAVEAISD RIcIHTN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.873 176.870 0.004 0.000 1.165 1 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 1 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 2 P HA 0.408 nan 4.420 nan 0.000 0.273 2 P C 0.386 177.716 177.300 0.049 0.000 1.250 2 P CA -0.477 62.652 63.100 0.049 0.000 0.793 2 P CB 0.817 32.575 31.700 0.096 0.000 1.011 3 A N 0.201 123.046 122.820 0.041 0.000 1.968 3 A HA 0.113 4.433 4.320 0.000 0.000 0.217 3 A C 0.840 178.455 177.584 0.051 0.000 1.169 3 A CA 1.365 53.424 52.037 0.036 0.000 0.638 3 A CB -0.627 18.387 19.000 0.023 0.000 0.812 3 A HN 0.654 nan 8.150 nan 0.000 0.446 4 S N -2.389 113.351 115.700 0.067 0.000 2.546 4 S HA 0.719 5.189 4.470 0.000 0.000 0.274 4 S C -1.093 173.595 174.600 0.147 0.000 1.121 4 S CA -0.648 57.601 58.200 0.082 0.000 0.887 4 S CB 1.569 64.789 63.200 0.033 0.000 1.094 4 S HN 0.618 nan 8.310 nan 0.000 0.474 5 F N 1.562 121.501 119.950 -0.018 0.000 2.588 5 F HA 0.604 5.131 4.527 0.000 0.000 0.314 5 F C -1.947 173.842 175.800 -0.018 0.000 1.134 5 F CA -0.389 57.592 58.000 -0.033 0.000 0.961 5 F CB 1.894 40.880 39.000 -0.024 0.000 1.239 5 F HN 0.762 nan 8.300 nan 0.000 0.448 6 D N 4.391 124.367 120.400 -0.707 0.000 2.542 6 D HA 0.475 5.115 4.640 0.000 0.000 0.252 6 D C 0.516 176.436 176.300 -0.632 0.000 1.222 6 D CA 0.116 53.862 54.000 -0.424 0.000 0.895 6 D CB 2.069 42.731 40.800 -0.229 0.000 1.207 6 D HN 0.696 nan 8.370 nan 0.000 0.558 7 A N 4.444 127.111 122.820 -0.254 0.000 1.948 7 A HA -0.213 4.107 4.320 0.000 0.000 0.220 7 A C 1.980 179.611 177.584 0.078 0.000 1.177 7 A CA 1.303 53.397 52.037 0.095 0.000 0.636 7 A CB -0.247 19.065 19.000 0.519 0.000 0.815 7 A HN 0.665 nan 8.150 nan 0.000 0.449 8 R N -0.662 119.842 120.500 0.006 0.000 2.120 8 R HA -0.135 4.205 4.340 0.000 0.000 0.234 8 R C 1.973 178.236 176.300 -0.063 0.000 1.123 8 R CA 1.642 57.748 56.100 0.010 0.000 0.975 8 R CB -0.200 30.097 30.300 -0.004 0.000 0.866 8 R HN 0.703 nan 8.270 nan 0.000 0.446 9 E N -0.355 119.734 120.200 -0.186 0.000 2.140 9 E HA -0.141 4.209 4.350 0.000 0.000 0.191 9 E C 1.868 178.287 176.600 -0.301 0.000 0.973 9 E CA 0.447 56.715 56.400 -0.221 0.000 0.829 9 E CB 0.187 29.734 29.700 -0.254 0.000 0.781 9 E HN 0.075 nan 8.360 nan 0.000 0.466 10 Q N -0.300 119.191 119.800 -0.516 0.000 2.230 10 Q HA -0.095 4.246 4.340 0.000 0.000 0.202 10 Q C -0.161 175.410 176.000 -0.715 0.000 0.963 10 Q CA 0.897 56.250 55.803 -0.750 0.000 0.866 10 Q CB 0.335 28.326 28.738 -1.246 0.000 0.931 10 Q HN 0.231 nan 8.270 nan 0.000 0.452 11 W N 0.981 122.253 121.300 -0.046 0.000 1.759 11 W HA 0.329 4.989 4.660 0.000 0.000 0.291 11 W C -2.005 174.500 176.519 -0.022 0.000 0.855 11 W CA -1.830 55.505 57.345 -0.017 0.000 2.167 11 W CB 0.916 30.380 29.460 0.008 0.000 2.351 11 W HN 0.144 nan 8.180 nan 0.000 0.423 12 P HA -0.229 nan 4.420 nan 0.000 0.225 12 P C 1.474 178.821 177.300 0.078 0.000 1.148 12 P CA 1.635 64.772 63.100 0.062 0.000 0.779 12 P CB 0.152 31.860 31.700 0.014 0.000 0.780 13 Q N -0.751 119.114 119.800 0.109 0.000 2.444 13 Q HA -0.007 4.333 4.340 0.000 0.000 0.206 13 Q C -0.015 176.031 176.000 0.077 0.000 0.948 13 Q CA 0.509 56.363 55.803 0.085 0.000 0.946 13 Q CB -0.717 28.072 28.738 0.086 0.000 1.027 13 Q HN 0.162 nan 8.270 nan 0.000 0.513 14 c N 4.233 122.893 118.600 0.099 0.000 2.357 14 c HA 0.325 4.895 4.570 0.000 0.000 0.300 14 c C -1.152 172.971 174.090 0.056 0.000 1.074 14 c CA -1.282 55.084 56.329 0.061 0.000 1.566 14 c CB 0.868 43.405 42.510 0.045 0.000 1.791 14 c HN 0.317 nan 8.230 nan 0.000 0.415 15 P HA -0.182 nan 4.420 nan 0.000 0.218 15 P C 1.421 178.738 177.300 0.028 0.000 1.146 15 P CA 1.879 64.997 63.100 0.031 0.000 0.820 15 P CB -0.161 31.551 31.700 0.021 0.000 0.778 16 T N -1.533 113.034 114.554 0.022 0.000 2.881 16 T HA -0.089 4.261 4.350 0.000 0.000 0.270 16 T C 1.981 176.699 174.700 0.031 0.000 1.068 16 T CA 0.756 62.867 62.100 0.018 0.000 1.131 16 T CB -1.205 67.664 68.868 0.001 0.000 0.871 16 T HN 0.102 nan 8.240 nan 0.000 0.479 17 I N 1.132 121.729 120.570 0.046 0.000 2.335 17 I HA -0.187 3.984 4.170 0.000 0.000 0.251 17 I C 2.465 178.618 176.117 0.060 0.000 1.129 17 I CA 1.468 62.810 61.300 0.069 0.000 1.402 17 I CB -0.329 37.742 38.000 0.118 0.000 1.069 17 I HN 0.265 nan 8.210 nan 0.000 0.424 18 K N 0.167 120.596 120.400 0.047 0.000 2.379 18 K HA 0.048 4.368 4.320 0.000 0.000 0.194 18 K C 0.724 177.343 176.600 0.031 0.000 1.031 18 K CA -0.050 56.258 56.287 0.036 0.000 1.037 18 K CB 0.120 32.637 32.500 0.028 0.000 0.824 18 K HN 0.226 nan 8.250 nan 0.000 0.516 19 E N 2.036 122.255 120.200 0.032 0.000 2.366 19 E HA -0.001 4.350 4.350 0.000 0.000 0.266 19 E C -0.744 175.880 176.600 0.039 0.000 1.015 19 E CA -0.006 56.413 56.400 0.031 0.000 0.906 19 E CB 0.503 30.220 29.700 0.028 0.000 0.979 19 E HN -0.016 nan 8.360 nan 0.000 0.443 20 I N 5.093 125.684 120.570 0.036 0.000 2.378 20 I HA 0.292 4.462 4.170 0.000 0.000 0.291 20 I C 0.526 176.670 176.117 0.045 0.000 0.992 20 I CA -0.426 60.896 61.300 0.038 0.000 1.154 20 I CB 1.404 39.416 38.000 0.020 0.000 1.315 20 I HN 0.588 nan 8.210 nan 0.000 0.448 21 R N 3.055 123.600 120.500 0.074 0.000 2.719 21 R HA 0.488 4.828 4.340 0.000 0.000 0.233 21 R C -0.721 175.561 176.300 -0.029 0.000 1.257 21 R CA -0.641 55.518 56.100 0.099 0.000 1.109 21 R CB 0.832 31.330 30.300 0.330 0.000 1.447 21 R HN 0.423 nan 8.270 nan 0.000 0.537 22 D N 0.189 120.528 120.400 -0.102 0.000 2.575 22 D HA 0.047 4.687 4.640 0.000 0.000 0.250 22 D C -0.116 175.879 176.300 -0.508 0.000 1.279 22 D CA -0.293 53.560 54.000 -0.244 0.000 0.925 22 D CB 1.568 42.297 40.800 -0.119 0.000 1.261 22 D HN 0.579 nan 8.370 nan 0.000 0.567 23 Q N 2.583 121.891 119.800 -0.820 0.000 2.436 23 Q HA 0.208 4.549 4.340 0.000 0.000 0.209 23 Q C 1.108 176.880 176.000 -0.380 0.000 0.965 23 Q CA 0.474 55.678 55.803 -0.999 0.000 0.910 23 Q CB 0.069 28.276 28.738 -0.884 0.000 0.980 23 Q HN 0.548 nan 8.270 nan 0.000 0.491 24 G N 1.105 109.757 108.800 -0.247 0.000 2.598 24 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 24 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 24 G C -0.369 174.474 174.900 -0.096 0.000 1.302 24 G CA -0.140 44.886 45.100 -0.124 0.000 0.903 24 G HN 0.334 nan 8.290 nan 0.000 0.575 25 S N 0.000 115.669 115.700 -0.053 0.000 3.965 25 S HA 0.465 4.935 4.470 0.000 0.000 0.195 25 S C 0.051 174.641 174.600 -0.016 0.000 1.449 25 S CA 0.441 58.621 58.200 -0.032 0.000 0.965 25 S CB -0.296 62.893 63.200 -0.018 0.000 1.459 25 S HN 1.450 nan 8.310 nan 0.000 0.476 26 C N 0.752 120.037 119.300 -0.025 0.000 2.880 26 C HA 0.743 5.203 4.460 0.000 0.000 0.320 26 C C 0.877 175.876 174.990 0.015 0.000 1.176 26 C CA -0.608 58.416 59.018 0.011 0.000 1.390 26 C CB 0.713 28.465 27.740 0.020 0.000 1.846 26 C HN 0.636 nan 8.230 nan 0.000 0.478 27 G N 3.355 112.197 108.800 0.071 0.000 3.541 27 G HA2 0.322 4.282 3.960 0.000 0.000 0.253 27 G HA3 0.322 4.282 3.960 0.000 0.000 0.253 27 G C 0.639 175.654 174.900 0.193 0.000 1.017 27 G CA 0.368 45.531 45.100 0.105 0.000 1.832 27 G HN 1.250 nan 8.290 nan 0.000 0.649 28 S N -0.875 114.876 115.700 0.085 0.000 2.552 28 S HA 0.009 4.480 4.470 0.000 0.000 0.246 28 S C 1.917 176.434 174.600 -0.138 0.000 1.019 28 S CA -0.034 58.135 58.200 -0.052 0.000 1.045 28 S CB -0.709 62.483 63.200 -0.014 0.000 0.784 28 S HN 0.710 nan 8.310 nan 0.000 0.453 29 C N 0.720 120.025 119.300 0.010 0.000 2.432 29 C HA 0.024 4.484 4.460 0.000 0.000 0.280 29 C C 2.596 177.625 174.990 0.064 0.000 1.353 29 C CA 0.188 59.237 59.018 0.051 0.000 1.766 29 C CB -1.789 25.994 27.740 0.071 0.000 1.924 29 C HN 0.893 nan 8.230 nan 0.000 0.509 30 W N 2.302 123.665 121.300 0.106 0.000 2.363 30 W HA 0.022 4.682 4.660 0.000 0.000 0.296 30 W C 2.147 178.704 176.519 0.064 0.000 1.212 30 W CA 1.421 58.809 57.345 0.071 0.000 1.260 30 W CB -1.456 28.032 29.460 0.047 0.000 1.131 30 W HN 0.465 nan 8.180 nan 0.000 0.530 31 A N 0.632 122.872 122.820 -0.967 0.000 1.898 31 A HA -0.012 4.308 4.320 0.000 0.000 0.214 31 A C 1.893 179.176 177.584 -0.501 0.000 1.183 31 A CA 1.113 52.589 52.037 -0.935 0.000 0.622 31 A CB -1.351 16.780 19.000 -1.449 0.000 0.824 31 A HN 0.163 nan 8.150 nan 0.000 0.444 32 F N 0.656 120.385 119.950 -0.369 0.000 2.095 32 F HA -0.071 4.456 4.527 0.000 0.000 0.298 32 F C 2.649 178.382 175.800 -0.112 0.000 1.104 32 F CA 1.471 59.352 58.000 -0.198 0.000 1.232 32 F CB -0.765 38.138 39.000 -0.162 0.000 0.987 32 F HN 0.286 nan 8.300 nan 0.000 0.475 33 G N -0.922 107.919 108.800 0.068 0.000 2.432 33 G HA2 -0.147 3.813 3.960 0.000 0.000 0.219 33 G HA3 -0.147 3.813 3.960 0.000 0.000 0.219 33 G C 1.804 176.710 174.900 0.010 0.000 1.135 33 G CA 0.818 45.951 45.100 0.056 0.000 0.767 33 G HN 0.480 nan 8.290 nan 0.000 0.550 34 A N 0.710 123.514 122.820 -0.026 0.000 1.840 34 A HA 0.105 4.426 4.320 0.000 0.000 0.214 34 A C 2.722 180.259 177.584 -0.079 0.000 1.198 34 A CA 2.336 54.354 52.037 -0.032 0.000 0.608 34 A CB -0.982 18.014 19.000 -0.007 0.000 0.839 34 A HN 0.844 nan 8.150 nan 0.000 0.443 35 V N -1.343 118.476 119.914 -0.158 0.000 2.392 35 V HA -0.289 3.831 4.120 0.000 0.000 0.249 35 V C 1.906 177.925 176.094 -0.125 0.000 1.059 35 V CA 2.604 64.798 62.300 -0.177 0.000 1.051 35 V CB -1.231 30.411 31.823 -0.302 0.000 0.658 35 V HN 0.610 nan 8.190 nan 0.000 0.455 36 E N 1.347 121.487 120.200 -0.099 0.000 2.047 36 E HA -0.046 4.305 4.350 0.000 0.000 0.191 36 E C 2.419 179.004 176.600 -0.025 0.000 0.987 36 E CA 1.451 57.827 56.400 -0.040 0.000 0.799 36 E CB -0.503 29.203 29.700 0.010 0.000 0.752 36 E HN 0.713 nan 8.360 nan 0.000 0.449 37 A N 0.972 123.780 122.820 -0.019 0.000 1.930 37 A HA -0.147 4.173 4.320 0.000 0.000 0.217 37 A C 2.177 179.739 177.584 -0.037 0.000 1.175 37 A CA 0.967 52.996 52.037 -0.014 0.000 0.627 37 A CB -0.539 18.461 19.000 -0.000 0.000 0.815 37 A HN 0.141 nan 8.150 nan 0.000 0.443 38 I N -0.333 120.207 120.570 -0.050 0.000 2.179 38 I HA -0.230 3.940 4.170 0.000 0.000 0.242 38 I C 2.699 178.778 176.117 -0.062 0.000 1.088 38 I CA 1.449 62.711 61.300 -0.063 0.000 1.357 38 I CB -0.306 37.654 38.000 -0.068 0.000 1.051 38 I HN 0.239 nan 8.210 nan 0.000 0.409 39 S N 0.505 116.170 115.700 -0.059 0.000 2.359 39 S HA -0.206 4.265 4.470 0.000 0.000 0.224 39 S C 1.609 176.180 174.600 -0.047 0.000 1.035 39 S CA 1.541 59.710 58.200 -0.051 0.000 1.018 39 S CB -0.359 62.812 63.200 -0.047 0.000 0.876 39 S HN 0.431 nan 8.310 nan 0.000 0.448 40 D N 0.994 121.366 120.400 -0.047 0.000 2.123 40 D HA -0.076 4.564 4.640 0.000 0.000 0.196 40 D C 2.065 178.303 176.300 -0.104 0.000 0.992 40 D CA 1.011 54.972 54.000 -0.066 0.000 0.833 40 D CB -0.247 40.522 40.800 -0.052 0.000 0.954 40 D HN 0.303 nan 8.370 nan 0.000 0.455 41 R N -0.049 120.410 120.500 -0.069 0.000 2.189 41 R HA 0.080 4.420 4.340 0.000 0.000 0.218 41 R C 2.411 178.736 176.300 0.043 0.000 1.074 41 R CA 0.233 56.328 56.100 -0.008 0.000 0.991 41 R CB 0.012 30.272 30.300 -0.067 0.000 0.883 41 R HN 0.253 nan 8.270 nan 0.000 0.457 42 I N -0.472 120.082 120.570 -0.026 0.000 2.233 42 I HA -0.320 3.850 4.170 0.000 0.000 0.243 42 I C 2.637 178.752 176.117 -0.003 0.000 1.093 42 I CA 0.832 62.121 61.300 -0.019 0.000 1.380 42 I CB -0.290 37.690 38.000 -0.035 0.000 1.067 42 I HN 0.287 nan 8.210 nan 0.000 0.413 43 c N 1.294 119.874 118.600 -0.035 0.000 2.440 43 c HA -0.101 4.469 4.570 0.000 0.000 0.278 43 c C 2.713 176.740 174.090 -0.104 0.000 1.295 43 c CA 0.628 56.926 56.329 -0.051 0.000 1.738 43 c CB -0.857 41.623 42.510 -0.051 0.000 1.987 43 c HN 0.393 nan 8.230 nan 0.000 0.492 44 I N -0.217 120.228 120.570 -0.208 0.000 2.394 44 I HA -0.139 4.031 4.170 0.000 0.000 0.251 44 I C 1.406 177.303 176.117 -0.366 0.000 1.136 44 I CA 1.424 62.446 61.300 -0.464 0.000 1.425 44 I CB -0.455 37.033 38.000 -0.853 0.000 1.079 44 I HN 0.423 nan 8.210 nan 0.000 0.425 45 H N 0.865 119.842 119.070 -0.156 0.000 2.567 45 H HA 0.125 4.681 4.556 0.000 0.000 0.294 45 H C -0.272 175.026 175.328 -0.050 0.000 1.050 45 H CA 0.135 56.131 56.048 -0.087 0.000 1.168 45 H CB -0.519 29.194 29.762 -0.081 0.000 1.422 45 H HN 0.234 nan 8.280 nan 0.000 0.562 46 T N -0.863 113.696 114.554 0.009 0.000 1.451 46 T HA -0.176 4.174 4.350 0.000 0.000 0.669 46 T C -0.385 174.324 174.700 0.016 0.000 0.957 46 T CA 0.018 62.125 62.100 0.012 0.000 3.547 46 T CB -1.500 67.378 68.868 0.017 0.000 2.038 46 T HN 0.631 nan 8.240 nan 0.000 0.411 47 N N 0.000 118.703 118.700 0.006 0.000 0.000 47 N HA 0.000 4.740 4.740 0.000 0.000 0.000 47 N CA 0.000 53.051 53.050 0.002 0.000 0.000 47 N CB 0.000 38.487 38.487 0.000 0.000 0.000 47 N HN 0.000 nan 8.380 nan 0.000 0.000