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 1lqd_1_A DATA FIRST_RESID 1 DATA SEQUENCE cSLDNGDcDQ FcHEEQNSVV cScARGYTLA DNGKAcIPTG PYPCGKQTLE 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.095 174.090 0.008 0.000 1.270 1 c CA 0.000 56.331 56.329 0.004 0.000 1.963 1 c CB 0.000 42.519 42.510 0.015 0.000 2.134 2 S N 0.599 116.300 115.700 0.002 0.000 2.496 2 S HA 0.137 4.606 4.470 -0.000 0.000 0.224 2 S C 0.349 174.950 174.600 0.003 0.000 0.996 2 S CA 0.533 58.735 58.200 0.004 0.000 0.927 2 S CB -0.077 63.124 63.200 0.002 0.000 0.774 2 S HN 0.427 nan 8.310 nan 0.000 0.524 3 L N 2.945 124.168 121.223 0.000 0.000 2.315 3 L HA 0.338 4.677 4.340 -0.000 0.000 0.278 3 L C -0.318 176.552 176.870 0.001 0.000 1.088 3 L CA 0.058 54.897 54.840 -0.000 0.000 0.899 3 L CB -0.556 41.501 42.059 -0.003 0.000 1.277 3 L HN 0.053 nan 8.230 nan 0.000 0.431 4 D N 3.208 123.610 120.400 0.002 0.000 2.699 4 D HA -0.293 4.347 4.640 -0.000 0.000 0.239 4 D C 0.779 177.082 176.300 0.004 0.000 1.136 4 D CA 1.240 55.241 54.000 0.003 0.000 0.668 4 D CB -1.057 39.743 40.800 0.000 0.000 1.060 4 D HN 0.872 nan 8.370 nan 0.000 0.429 5 N N -0.559 118.146 118.700 0.009 0.000 2.708 5 N HA -0.232 4.508 4.740 -0.000 0.000 0.251 5 N C 1.029 176.548 175.510 0.014 0.000 1.123 5 N CA 2.494 55.553 53.050 0.016 0.000 0.739 5 N CB -1.223 37.273 38.487 0.015 0.000 1.113 5 N HN 1.300 nan 8.380 nan 0.000 0.561 6 G N -0.426 108.378 108.800 0.007 0.000 2.168 6 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.257 6 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.257 6 G C 0.467 175.368 174.900 0.001 0.000 0.997 6 G CA 1.029 46.131 45.100 0.003 0.000 0.708 6 G HN 0.949 nan 8.290 nan 0.000 0.520 7 D N -2.920 117.480 120.400 0.000 0.000 3.028 7 D HA -0.200 4.440 4.640 -0.000 0.000 0.207 7 D C 0.961 177.257 176.300 -0.006 0.000 1.100 7 D CA 1.366 55.363 54.000 -0.003 0.000 0.995 7 D CB -1.710 39.088 40.800 -0.004 0.000 1.108 7 D HN 0.885 nan 8.370 nan 0.000 0.421 8 c N -0.194 118.404 118.600 -0.004 0.000 2.500 8 c HA 0.330 4.900 4.570 -0.000 0.000 0.367 8 c C 1.939 176.009 174.090 -0.034 0.000 1.283 8 c CA -0.672 55.649 56.329 -0.013 0.000 2.456 8 c CB 0.883 43.395 42.510 0.003 0.000 2.457 8 c HN 0.225 nan 8.230 nan 0.000 0.632 9 D N -0.856 119.505 120.400 -0.066 0.000 2.162 9 D HA 0.003 4.643 4.640 -0.000 0.000 0.205 9 D C 1.635 177.850 176.300 -0.141 0.000 0.964 9 D CA 1.315 55.256 54.000 -0.098 0.000 0.847 9 D CB 0.229 40.956 40.800 -0.122 0.000 0.988 9 D HN 0.677 nan 8.370 nan 0.000 0.480 10 Q N -0.957 118.726 119.800 -0.194 0.000 3.062 10 Q HA 0.236 4.575 4.340 -0.000 0.000 0.214 10 Q C -0.254 175.722 176.000 -0.039 0.000 1.160 10 Q CA -0.694 54.949 55.803 -0.267 0.000 0.318 10 Q CB -0.024 28.305 28.738 -0.681 0.000 5.730 10 Q HN -0.010 nan 8.270 nan 0.000 0.318 11 F N 1.124 121.045 119.950 -0.049 0.000 2.572 11 F HA 0.162 4.689 4.527 -0.000 0.000 0.370 11 F C 0.338 176.142 175.800 0.006 0.000 1.103 11 F CA -1.175 56.814 58.000 -0.017 0.000 1.286 11 F CB 0.175 39.167 39.000 -0.013 0.000 1.105 11 F HN 0.242 nan 8.300 nan 0.000 0.583 12 c N 3.778 122.512 118.600 0.224 0.000 2.626 12 c HA 0.745 5.315 4.570 -0.000 0.000 0.310 12 c C -1.066 173.129 174.090 0.174 0.000 1.191 12 c CA -0.322 56.095 56.329 0.146 0.000 1.517 12 c CB 0.747 43.309 42.510 0.087 0.000 2.102 12 c HN 0.945 nan 8.230 nan 0.000 0.479 13 H N 2.054 121.148 119.070 0.040 0.000 2.954 13 H HA 0.450 5.005 4.556 -0.000 0.000 0.361 13 H C -1.185 174.153 175.328 0.016 0.000 1.122 13 H CA -0.225 55.836 56.048 0.021 0.000 1.217 13 H CB 1.245 31.018 29.762 0.018 0.000 1.776 13 H HN 0.704 nan 8.280 nan 0.000 0.533 14 E N 3.286 123.122 120.200 -0.607 0.000 2.001 14 E HA 0.129 4.479 4.350 -0.000 0.000 0.279 14 E C -0.701 175.393 176.600 -0.843 0.000 1.045 14 E CA -0.623 55.468 56.400 -0.515 0.000 0.833 14 E CB 0.944 30.516 29.700 -0.213 0.000 1.077 14 E HN 0.359 nan 8.360 nan 0.000 0.397 15 E N 4.199 124.006 120.200 -0.654 0.000 2.014 15 E HA -0.007 4.342 4.350 -0.000 0.000 0.275 15 E C -0.529 176.007 176.600 -0.107 0.000 0.997 15 E CA -0.496 55.727 56.400 -0.296 0.000 0.804 15 E CB 0.098 29.776 29.700 -0.038 0.000 1.090 15 E HN 0.259 nan 8.360 nan 0.000 0.401 16 Q N 3.658 123.423 119.800 -0.059 0.000 2.460 16 Q HA -0.304 4.035 4.340 -0.000 0.000 0.311 16 Q C -0.713 175.260 176.000 -0.044 0.000 1.396 16 Q CA 0.993 56.779 55.803 -0.028 0.000 0.838 16 Q CB -1.507 27.228 28.738 -0.006 0.000 1.140 16 Q HN 0.985 nan 8.270 nan 0.000 0.415 17 N N -0.402 118.259 118.700 -0.065 0.000 4.257 17 N HA -0.203 4.537 4.740 -0.000 0.000 0.328 17 N C -0.874 174.595 175.510 -0.067 0.000 2.076 17 N CA 1.423 54.438 53.050 -0.058 0.000 3.019 17 N CB -0.222 38.244 38.487 -0.034 0.000 0.311 17 N HN 0.744 nan 8.380 nan 0.000 0.810 18 S N -0.092 115.568 115.700 -0.066 0.000 3.037 18 S HA -0.107 4.363 4.470 -0.000 0.000 0.855 18 S C -0.462 174.085 174.600 -0.087 0.000 0.983 18 S CA -0.018 58.146 58.200 -0.059 0.000 1.331 18 S CB -0.389 62.787 63.200 -0.041 0.000 0.947 18 S HN 0.729 nan 8.310 nan 0.000 0.240 19 V N 4.689 124.567 119.914 -0.061 0.000 2.732 19 V HA 0.671 4.791 4.120 -0.000 0.000 0.297 19 V C 0.430 176.505 176.094 -0.033 0.000 1.060 19 V CA -0.182 62.085 62.300 -0.056 0.000 1.038 19 V CB 1.617 33.425 31.823 -0.024 0.000 1.003 19 V HN 0.813 nan 8.190 nan 0.000 0.481 20 V N 2.928 122.836 119.914 -0.009 0.000 2.567 20 V HA 0.303 4.423 4.120 -0.000 0.000 0.298 20 V C -0.344 175.801 176.094 0.085 0.000 1.047 20 V CA -0.528 61.799 62.300 0.044 0.000 0.880 20 V CB 1.665 33.539 31.823 0.084 0.000 1.009 20 V HN 1.043 nan 8.190 nan 0.000 0.429 21 c N 3.519 122.158 118.600 0.066 0.000 2.398 21 c HA 0.931 5.501 4.570 -0.000 0.000 0.364 21 c C 0.765 174.904 174.090 0.082 0.000 1.219 21 c CA -0.431 55.941 56.329 0.073 0.000 2.312 21 c CB 1.002 43.529 42.510 0.028 0.000 2.428 21 c HN 0.993 nan 8.230 nan 0.000 0.564 22 S N -0.172 115.587 115.700 0.099 0.000 2.671 22 S HA 0.834 5.303 4.470 -0.000 0.000 0.277 22 S C -1.182 173.368 174.600 -0.084 0.000 1.165 22 S CA -0.658 57.600 58.200 0.097 0.000 0.822 22 S CB 0.802 64.141 63.200 0.231 0.000 1.150 22 S HN 0.855 nan 8.310 nan 0.000 0.479 23 c N 0.948 119.469 118.600 -0.132 0.000 2.802 23 c HA 0.953 5.523 4.570 -0.000 0.000 0.307 23 c C 1.029 174.932 174.090 -0.311 0.000 1.222 23 c CA -0.643 55.435 56.329 -0.418 0.000 1.580 23 c CB 0.876 43.259 42.510 -0.211 0.000 2.119 23 c HN 1.231 nan 8.230 nan 0.000 0.479 24 A N 1.417 123.923 122.820 -0.523 0.000 2.409 24 A HA 0.409 4.728 4.320 -0.000 0.000 0.246 24 A C 0.337 178.001 177.584 0.133 0.000 1.099 24 A CA -0.003 52.005 52.037 -0.048 0.000 0.789 24 A CB 0.108 19.074 19.000 -0.056 0.000 1.053 24 A HN 0.894 nan 8.150 nan 0.000 0.503 25 R N -0.391 120.212 120.500 0.171 0.000 2.484 25 R HA 0.348 4.687 4.340 -0.000 0.000 0.293 25 R C 1.184 177.575 176.300 0.152 0.000 1.023 25 R CA 1.401 57.586 56.100 0.142 0.000 1.037 25 R CB 0.040 30.406 30.300 0.110 0.000 0.951 25 R HN 1.446 nan 8.270 nan 0.000 0.418 26 G N 1.697 110.559 108.800 0.104 0.000 2.184 26 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.206 26 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.206 26 G C -0.675 174.178 174.900 -0.078 0.000 0.995 26 G CA -0.566 44.542 45.100 0.013 0.000 0.651 26 G HN 0.522 nan 8.290 nan 0.000 0.511 27 Y N 0.610 120.893 120.300 -0.029 0.000 2.562 27 Y HA 0.695 5.245 4.550 -0.001 0.000 0.343 27 Y C 0.571 176.449 175.900 -0.037 0.000 1.025 27 Y CA -0.026 58.047 58.100 -0.046 0.000 1.082 27 Y CB 2.369 40.779 38.460 -0.084 0.000 1.264 27 Y HN 0.351 nan 8.280 nan 0.000 0.478 28 T N 0.035 114.669 114.554 0.134 0.000 2.886 28 T HA 0.455 4.805 4.350 -0.000 0.000 0.292 28 T C -1.200 173.535 174.700 0.059 0.000 1.012 28 T CA -0.872 61.270 62.100 0.071 0.000 0.982 28 T CB 1.252 70.141 68.868 0.036 0.000 1.018 28 T HN 0.439 nan 8.240 nan 0.000 0.451 29 L N 3.439 124.685 121.223 0.037 0.000 2.559 29 L HA 0.522 4.862 4.340 -0.000 0.000 0.274 29 L C 0.871 177.753 176.870 0.020 0.000 1.205 29 L CA 0.409 55.261 54.840 0.021 0.000 0.907 29 L CB -0.659 41.412 42.059 0.019 0.000 1.153 29 L HN 1.054 nan 8.230 nan 0.000 0.490 30 A N 3.815 126.645 122.820 0.016 0.000 2.310 30 A HA 0.104 4.424 4.320 -0.000 0.000 0.260 30 A C 1.164 178.754 177.584 0.010 0.000 1.112 30 A CA 0.278 52.323 52.037 0.013 0.000 0.804 30 A CB -0.078 18.929 19.000 0.011 0.000 1.081 30 A HN 0.873 nan 8.150 nan 0.000 0.499 31 D N -0.040 120.364 120.400 0.008 0.000 2.158 31 D HA -0.214 4.426 4.640 -0.000 0.000 0.197 31 D C 1.457 177.760 176.300 0.006 0.000 0.995 31 D CA 2.170 56.173 54.000 0.006 0.000 0.846 31 D CB -0.138 40.664 40.800 0.004 0.000 0.941 31 D HN 0.684 nan 8.370 nan 0.000 0.456 32 N N -0.350 118.353 118.700 0.004 0.000 2.585 32 N HA -0.034 4.706 4.740 -0.000 0.000 0.188 32 N C 1.519 177.031 175.510 0.004 0.000 1.102 32 N CA 1.282 54.333 53.050 0.003 0.000 0.920 32 N CB -0.702 37.785 38.487 0.001 0.000 0.963 32 N HN 0.249 nan 8.380 nan 0.000 0.447 33 G N -0.545 108.258 108.800 0.006 0.000 2.153 33 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.252 33 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.252 33 G C 0.688 175.591 174.900 0.006 0.000 0.994 33 G CA 0.959 46.064 45.100 0.009 0.000 0.698 33 G HN 0.564 nan 8.290 nan 0.000 0.521 34 K N -0.653 119.747 120.400 -0.001 0.000 2.509 34 K HA 0.575 4.895 4.320 -0.000 0.000 0.205 34 K C 1.493 178.081 176.600 -0.021 0.000 1.336 34 K CA 0.264 56.546 56.287 -0.008 0.000 0.912 34 K CB 0.234 32.730 32.500 -0.007 0.000 1.568 34 K HN 0.603 nan 8.250 nan 0.000 0.475 35 A N 1.429 124.241 122.820 -0.014 0.000 2.466 35 A HA 0.229 4.549 4.320 -0.000 0.000 0.238 35 A C -0.168 177.407 177.584 -0.015 0.000 1.074 35 A CA 0.037 52.065 52.037 -0.016 0.000 0.774 35 A CB 0.062 19.061 19.000 -0.002 0.000 1.015 35 A HN 0.465 nan 8.150 nan 0.000 0.498 36 c N 2.912 121.503 118.600 -0.016 0.000 2.301 36 c HA 0.497 5.067 4.570 -0.000 0.000 0.323 36 c C -0.176 174.034 174.090 0.199 0.000 1.265 36 c CA -0.670 55.675 56.329 0.027 0.000 1.503 36 c CB -0.416 41.986 42.510 -0.179 0.000 2.195 36 c HN 0.587 nan 8.230 nan 0.000 0.477 37 I N 5.264 125.942 120.570 0.179 0.000 2.353 37 I HA 0.352 4.521 4.170 -0.000 0.000 0.293 37 I C -2.199 173.941 176.117 0.039 0.000 0.992 37 I CA -3.078 58.290 61.300 0.113 0.000 1.268 37 I CB 0.871 38.893 38.000 0.037 0.000 1.387 37 I HN 0.254 nan 8.210 nan 0.000 0.478 38 P HA 0.217 nan 4.420 nan 0.000 0.275 38 P C 0.564 177.714 177.300 -0.249 0.000 1.227 38 P CA 0.015 62.838 63.100 -0.461 0.000 0.781 38 P CB 1.003 32.462 31.700 -0.403 0.000 0.906 39 T N 0.853 115.256 114.554 -0.251 0.000 2.925 39 T HA 0.157 4.507 4.350 -0.000 0.000 0.245 39 T C 0.992 175.619 174.700 -0.122 0.000 1.025 39 T CA 1.140 63.159 62.100 -0.134 0.000 1.149 39 T CB -0.306 68.508 68.868 -0.090 0.000 0.866 39 T HN 0.545 nan 8.240 nan 0.000 0.437 40 G N 0.652 109.369 108.800 -0.140 0.000 2.613 40 G HA2 0.464 4.424 3.960 -0.000 0.000 0.303 40 G HA3 0.464 4.424 3.960 -0.000 0.000 0.303 40 G C -1.869 172.948 174.900 -0.138 0.000 1.312 40 G CA -0.969 44.071 45.100 -0.100 0.000 1.036 40 G HN 0.049 nan 8.290 nan 0.000 0.513 41 P HA 0.036 nan 4.420 nan 0.000 0.219 41 P C -0.463 176.527 177.300 -0.516 0.000 1.150 41 P CA 0.967 63.899 63.100 -0.280 0.000 0.814 41 P CB 0.118 31.699 31.700 -0.197 0.000 0.787 42 Y N 0.225 120.489 120.300 -0.061 0.000 2.658 42 Y HA 0.295 4.845 4.550 -0.000 0.000 0.362 42 Y C -1.944 173.915 175.900 -0.067 0.000 1.017 42 Y CA -2.673 55.397 58.100 -0.050 0.000 1.134 42 Y CB 0.001 38.444 38.460 -0.027 0.000 1.144 42 Y HN 0.000 nan 8.280 nan 0.000 0.655 43 P HA 0.097 nan 4.420 nan 0.000 0.271 43 P C 0.294 177.618 177.300 0.041 0.000 1.218 43 P CA -0.305 62.714 63.100 -0.135 0.000 0.780 43 P CB 0.951 32.373 31.700 -0.463 0.000 0.901 44 C N 0.224 119.592 119.300 0.112 0.000 2.692 44 C HA 0.436 4.896 4.460 -0.000 0.000 0.409 44 C C 1.726 176.840 174.990 0.206 0.000 1.284 44 C CA 0.529 59.646 59.018 0.165 0.000 1.909 44 C CB -1.317 26.527 27.740 0.173 0.000 2.713 44 C HN 1.041 nan 8.230 nan 0.000 0.649 45 G N 1.670 110.552 108.800 0.136 0.000 2.196 45 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.268 45 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.268 45 G C -0.081 174.883 174.900 0.107 0.000 0.975 45 G CA 0.723 45.889 45.100 0.110 0.000 0.648 45 G HN 0.904 nan 8.290 nan 0.000 0.538 46 K N 0.813 121.284 120.400 0.118 0.000 2.235 46 K HA 0.412 4.732 4.320 -0.000 0.000 0.266 46 K C 0.595 177.246 176.600 0.086 0.000 0.980 46 K CA -0.471 55.874 56.287 0.096 0.000 0.849 46 K CB 1.355 33.908 32.500 0.088 0.000 1.098 46 K HN 0.493 nan 8.250 nan 0.000 0.445 47 Q N 0.952 120.792 119.800 0.066 0.000 2.352 47 Q HA 0.069 4.409 4.340 -0.000 0.000 0.260 47 Q C 0.047 176.092 176.000 0.074 0.000 0.976 47 Q CA 0.158 55.998 55.803 0.062 0.000 0.881 47 Q CB 0.577 29.341 28.738 0.044 0.000 1.235 47 Q HN 0.556 nan 8.270 nan 0.000 0.419 48 T N -0.048 114.563 114.554 0.095 0.000 2.761 48 T HA 0.309 4.659 4.350 -0.000 0.000 0.296 48 T C 0.540 175.288 174.700 0.080 0.000 0.934 48 T CA -0.675 61.501 62.100 0.127 0.000 1.091 48 T CB 0.353 69.348 68.868 0.213 0.000 0.896 48 T HN 0.430 nan 8.240 nan 0.000 0.515 49 L N 1.163 122.419 121.223 0.055 0.000 2.585 49 L HA 0.440 4.780 4.340 -0.000 0.000 0.226 49 L C 0.766 177.658 176.870 0.035 0.000 1.113 49 L CA -0.104 54.755 54.840 0.032 0.000 0.876 49 L CB -1.093 40.972 42.059 0.010 0.000 1.072 49 L HN 0.944 nan 8.230 nan 0.000 0.468 50 E N 0.000 120.236 120.200 0.060 0.000 0.000 50 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 50 E CA 0.000 56.442 56.400 0.070 0.000 0.000 50 E CB 0.000 29.713 29.700 0.022 0.000 0.000 50 E HN 0.000 nan 8.360 nan 0.000 0.000