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 1taw_1_B DATA FIRST_RESID 3 DATA SEQUENCE EVcSEQAETG PcRAMISRWY FDVTEGKcAP FFYGGcGGNR NNFDTEEYcM DATA SEQUENCE AVcG 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.633 176.600 0.055 0.000 1.382 3 E CA 0.000 56.421 56.400 0.036 0.000 0.976 3 E CB 0.000 29.715 29.700 0.025 0.000 0.812 4 V N -2.267 117.689 119.914 0.070 0.000 2.515 4 V HA -0.158 3.966 4.120 0.006 0.000 0.250 4 V C 1.558 177.739 176.094 0.145 0.000 1.058 4 V CA 1.725 64.082 62.300 0.094 0.000 1.064 4 V CB -0.648 31.245 31.823 0.117 0.000 0.675 4 V HN 0.825 nan 8.190 nan 0.000 0.461 5 c N 1.969 120.660 118.600 0.151 0.000 2.491 5 c HA 0.095 4.668 4.570 0.006 0.000 0.277 5 c C 2.838 177.086 174.090 0.262 0.000 1.455 5 c CA 0.940 57.396 56.329 0.211 0.000 1.758 5 c CB -1.872 40.636 42.510 -0.003 0.000 1.745 5 c HN 0.830 nan 8.230 nan 0.000 0.558 6 S N -1.015 114.785 115.700 0.167 0.000 2.511 6 S HA 0.085 4.558 4.470 0.006 0.000 0.214 6 S C 0.285 174.950 174.600 0.110 0.000 0.997 6 S CA 0.085 58.373 58.200 0.147 0.000 0.908 6 S CB -0.079 63.181 63.200 0.099 0.000 0.803 6 S HN 0.543 nan 8.310 nan 0.000 0.504 7 E N 2.494 122.749 120.200 0.092 0.000 2.383 7 E HA 0.196 4.550 4.350 0.006 0.000 0.264 7 E C -0.073 176.535 176.600 0.014 0.000 1.050 7 E CA 0.107 56.530 56.400 0.039 0.000 0.896 7 E CB 0.534 30.244 29.700 0.016 0.000 0.982 7 E HN 0.532 nan 8.360 nan 0.000 0.424 8 Q N 0.228 120.000 119.800 -0.047 0.000 2.417 8 Q HA 0.285 4.629 4.340 0.006 0.000 0.241 8 Q C -0.307 175.505 176.000 -0.314 0.000 1.008 8 Q CA -0.360 55.356 55.803 -0.144 0.000 0.901 8 Q CB 0.778 29.441 28.738 -0.125 0.000 1.259 8 Q HN 0.531 nan 8.270 nan 0.000 0.489 9 A N 2.430 124.848 122.820 -0.671 0.000 2.492 9 A HA 0.073 4.396 4.320 0.006 0.000 0.254 9 A C -0.321 176.942 177.584 -0.535 0.000 1.091 9 A CA 0.162 51.566 52.037 -1.056 0.000 0.768 9 A CB 0.149 17.991 19.000 -1.930 0.000 1.028 9 A HN 0.641 nan 8.150 nan 0.000 0.498 10 E N 1.916 121.938 120.200 -0.298 0.000 2.176 10 E HA 0.264 4.618 4.350 0.006 0.000 0.267 10 E C 0.245 177.034 176.600 0.315 0.000 0.893 10 E CA -0.436 55.972 56.400 0.012 0.000 0.761 10 E CB 1.572 31.288 29.700 0.026 0.000 1.133 10 E HN 0.713 nan 8.360 nan 0.000 0.409 11 T N 1.665 116.385 114.554 0.278 0.000 2.812 11 T HA 0.092 4.445 4.350 0.006 0.000 0.264 11 T C 0.788 175.613 174.700 0.207 0.000 1.042 11 T CA 0.803 63.091 62.100 0.313 0.000 1.140 11 T CB -0.071 68.897 68.868 0.166 0.000 0.870 11 T HN 0.841 nan 8.240 nan 0.000 0.445 12 G N 1.539 110.423 108.800 0.140 0.000 2.712 12 G HA2 -0.103 3.861 3.960 0.006 0.000 0.683 12 G HA3 -0.103 3.861 3.960 0.006 0.000 0.683 12 G C -2.088 172.811 174.900 -0.001 0.000 1.320 12 G CA -0.305 44.840 45.100 0.075 0.000 0.847 12 G HN 0.156 nan 8.290 nan 0.000 0.553 13 P HA 0.169 nan 4.420 nan 0.000 0.235 13 P C 0.995 178.260 177.300 -0.058 0.000 1.177 13 P CA 0.602 63.685 63.100 -0.029 0.000 0.785 13 P CB 0.096 31.786 31.700 -0.017 0.000 0.885 14 c N 1.037 119.578 118.600 -0.099 0.000 2.656 14 c HA 0.232 4.805 4.570 0.006 0.000 0.391 14 c C 1.754 175.769 174.090 -0.125 0.000 1.300 14 c CA -0.360 55.897 56.329 -0.120 0.000 2.302 14 c CB -0.312 42.100 42.510 -0.163 0.000 2.655 14 c HN 0.234 nan 8.230 nan 0.000 0.656 15 R N 0.974 121.411 120.500 -0.105 0.000 2.694 15 R HA 0.363 4.707 4.340 0.006 0.000 0.334 15 R C 0.270 176.506 176.300 -0.106 0.000 1.143 15 R CA -0.143 55.900 56.100 -0.096 0.000 1.073 15 R CB 0.058 30.315 30.300 -0.072 0.000 1.366 15 R HN 0.771 nan 8.270 nan 0.000 0.577 16 A N 1.325 124.067 122.820 -0.131 0.000 2.242 16 A HA 0.635 4.959 4.320 0.006 0.000 0.304 16 A C 0.233 177.742 177.584 -0.124 0.000 1.100 16 A CA -0.711 51.254 52.037 -0.120 0.000 0.860 16 A CB 0.471 19.400 19.000 -0.118 0.000 1.168 16 A HN 0.415 nan 8.150 nan 0.000 0.503 17 M N 0.651 120.182 119.600 -0.114 0.000 2.126 17 M HA 0.528 5.012 4.480 0.006 0.000 0.217 17 M C -1.747 174.587 176.300 0.057 0.000 0.873 17 M CA 0.103 55.331 55.300 -0.119 0.000 0.707 17 M CB 0.114 32.458 32.600 -0.427 0.000 1.515 17 M HN 0.333 nan 8.290 nan 0.000 0.369 18 I N 1.406 122.044 120.570 0.113 0.000 2.315 18 I HA 0.238 4.412 4.170 0.006 0.000 0.291 18 I C 0.583 176.766 176.117 0.109 0.000 1.006 18 I CA -0.504 60.869 61.300 0.122 0.000 1.265 18 I CB 1.863 39.908 38.000 0.074 0.000 1.387 18 I HN 0.679 nan 8.210 nan 0.000 0.475 19 S N 6.883 122.627 115.700 0.073 0.000 2.481 19 S HA 0.282 4.756 4.470 0.006 0.000 0.282 19 S C -0.061 174.387 174.600 -0.252 0.000 1.243 19 S CA -0.328 57.740 58.200 -0.221 0.000 1.078 19 S CB -0.200 62.906 63.200 -0.158 0.000 0.916 19 S HN 0.428 nan 8.310 nan 0.000 0.495 20 R N 2.980 123.171 120.500 -0.514 0.000 2.922 20 R HA 0.524 4.868 4.340 0.006 0.000 0.256 20 R C -1.509 174.637 176.300 -0.257 0.000 1.138 20 R CA -0.647 55.262 56.100 -0.318 0.000 0.995 20 R CB 0.768 30.778 30.300 -0.483 0.000 1.226 20 R HN 0.647 nan 8.270 nan 0.000 0.481 21 W N 0.592 122.085 121.300 0.321 0.000 2.761 21 W HA 0.478 5.143 4.660 0.008 0.000 0.340 21 W C -0.479 176.463 176.519 0.705 0.000 1.072 21 W CA -0.413 57.226 57.345 0.491 0.000 1.215 21 W CB 1.006 30.655 29.460 0.316 0.000 1.420 21 W HN 0.441 nan 8.180 nan 0.000 0.519 22 Y N 0.262 120.918 120.300 0.593 0.000 2.588 22 Y HA 0.700 5.220 4.550 -0.051 0.000 0.343 22 Y C -1.727 174.399 175.900 0.377 0.000 1.065 22 Y CA -2.961 55.369 58.100 0.383 0.000 1.038 22 Y CB 0.823 39.199 38.460 -0.139 0.000 1.297 22 Y HN 0.358 nan 8.280 nan 0.000 0.467 23 F N 2.864 122.861 119.950 0.078 0.000 2.411 23 F HA 0.372 4.916 4.527 0.028 0.000 0.355 23 F C -0.392 175.309 175.800 -0.165 0.000 1.117 23 F CA -0.475 57.471 58.000 -0.090 0.000 1.139 23 F CB 0.626 39.652 39.000 0.043 0.000 1.120 23 F HN 0.759 nan 8.300 nan 0.000 0.493 24 D N 5.345 125.185 120.400 -0.934 0.000 2.359 24 D HA 0.196 4.839 4.640 0.006 0.000 0.230 24 D C 1.089 177.004 176.300 -0.641 0.000 1.118 24 D CA -0.349 53.323 54.000 -0.546 0.000 0.844 24 D CB 1.167 41.698 40.800 -0.448 0.000 1.059 24 D HN 0.434 nan 8.370 nan 0.000 0.493 25 V N 1.516 121.290 119.914 -0.232 0.000 2.490 25 V HA -0.171 3.952 4.120 0.006 0.000 0.250 25 V C 1.802 177.855 176.094 -0.068 0.000 1.061 25 V CA 1.788 64.057 62.300 -0.052 0.000 1.064 25 V CB -0.979 30.924 31.823 0.132 0.000 0.670 25 V HN 0.543 nan 8.190 nan 0.000 0.461 26 T N 0.505 115.017 114.554 -0.071 0.000 2.701 26 T HA -0.124 4.230 4.350 0.006 0.000 0.263 26 T C 1.820 176.476 174.700 -0.074 0.000 1.040 26 T CA 2.165 64.238 62.100 -0.045 0.000 1.147 26 T CB -0.294 68.560 68.868 -0.024 0.000 0.865 26 T HN 0.526 nan 8.240 nan 0.000 0.426 27 E N 0.072 120.194 120.200 -0.130 0.000 2.371 27 E HA 0.221 4.574 4.350 0.006 0.000 0.194 27 E C 1.432 177.933 176.600 -0.164 0.000 1.012 27 E CA 0.463 56.785 56.400 -0.130 0.000 0.860 27 E CB -0.373 29.244 29.700 -0.138 0.000 0.811 27 E HN 0.514 nan 8.360 nan 0.000 0.502 28 G N 1.207 109.850 108.800 -0.262 0.000 2.198 28 G HA2 -0.349 3.614 3.960 0.006 0.000 0.260 28 G HA3 -0.349 3.614 3.960 0.006 0.000 0.260 28 G C 0.041 174.791 174.900 -0.249 0.000 1.025 28 G CA 1.041 46.023 45.100 -0.197 0.000 0.769 28 G HN 0.382 nan 8.290 nan 0.000 0.507 29 K N -2.192 117.866 120.400 -0.571 0.000 2.571 29 K HA 0.677 5.000 4.320 0.006 0.000 0.289 29 K C -0.429 175.905 176.600 -0.443 0.000 1.028 29 K CA -0.897 55.212 56.287 -0.297 0.000 0.895 29 K CB 0.637 33.070 32.500 -0.112 0.000 1.534 29 K HN 0.169 nan 8.250 nan 0.000 0.421 30 c N 1.104 119.648 118.600 -0.093 0.000 2.527 30 c HA 0.763 5.336 4.570 0.006 0.000 0.396 30 c C 0.232 174.397 174.090 0.125 0.000 1.289 30 c CA 0.016 56.350 56.329 0.009 0.000 2.047 30 c CB -0.019 42.591 42.510 0.167 0.000 2.568 30 c HN 0.737 nan 8.230 nan 0.000 0.573 31 A N 5.280 128.081 122.820 -0.032 0.000 2.454 31 A HA 0.955 5.278 4.320 0.006 0.000 0.302 31 A C -2.812 174.710 177.584 -0.105 0.000 1.079 31 A CA -1.323 50.698 52.037 -0.026 0.000 0.731 31 A CB 1.435 20.312 19.000 -0.204 0.000 1.299 31 A HN 0.652 nan 8.150 nan 0.000 0.413 32 P HA 0.666 nan 4.420 nan 0.000 0.282 32 P C -1.221 175.984 177.300 -0.159 0.000 1.259 32 P CA -0.043 62.557 63.100 -0.834 0.000 0.826 32 P CB 1.021 31.932 31.700 -1.316 0.000 1.064 33 F N -1.048 118.635 119.950 -0.445 0.000 2.686 33 F HA 0.633 5.189 4.527 0.048 0.000 0.311 33 F C -2.059 173.495 175.800 -0.411 0.000 1.128 33 F CA -1.789 56.010 58.000 -0.335 0.000 0.946 33 F CB 0.539 39.444 39.000 -0.158 0.000 1.336 33 F HN -0.039 nan 8.300 nan 0.000 0.457 34 F N 2.910 122.749 119.950 -0.185 0.000 2.391 34 F HA 0.404 4.935 4.527 0.008 0.000 0.359 34 F C -0.565 175.103 175.800 -0.220 0.000 1.122 34 F CA -0.791 57.062 58.000 -0.243 0.000 1.120 34 F CB 0.853 39.796 39.000 -0.096 0.000 1.142 34 F HN 0.542 nan 8.300 nan 0.000 0.483 35 Y N 1.990 122.104 120.300 -0.309 0.000 2.323 35 Y HA 0.489 5.041 4.550 0.003 0.000 0.331 35 Y C 1.129 177.002 175.900 -0.045 0.000 1.092 35 Y CA -1.237 56.742 58.100 -0.202 0.000 1.150 35 Y CB 1.877 40.133 38.460 -0.339 0.000 1.200 35 Y HN 0.667 nan 8.280 nan 0.000 0.472 36 G N 2.189 110.745 108.800 -0.406 0.000 2.509 36 G HA2 0.216 4.179 3.960 0.006 0.000 0.218 36 G HA3 0.216 4.179 3.960 0.006 0.000 0.218 36 G C 1.061 175.614 174.900 -0.578 0.000 1.124 36 G CA 0.557 45.416 45.100 -0.402 0.000 0.776 36 G HN 1.646 nan 8.290 nan 0.000 0.547 37 G N -2.000 106.076 108.800 -1.206 0.000 2.231 37 G HA2 -0.139 3.825 3.960 0.006 0.000 0.206 37 G HA3 -0.139 3.825 3.960 0.006 0.000 0.206 37 G C 0.346 174.973 174.900 -0.456 0.000 0.996 37 G CA 0.344 45.032 45.100 -0.688 0.000 0.645 37 G HN 1.620 nan 8.290 nan 0.000 0.498 38 c N -1.677 116.630 118.600 -0.489 0.000 3.239 38 c HA 0.992 5.565 4.570 0.006 0.000 0.317 38 c C 1.478 175.608 174.090 0.067 0.000 1.310 38 c CA 0.447 56.734 56.329 -0.070 0.000 1.371 38 c CB 1.476 43.950 42.510 -0.060 0.000 1.714 38 c HN 2.525 nan 8.230 nan 0.000 0.473 39 G N 1.317 110.210 108.800 0.156 0.000 2.552 39 G HA2 0.437 4.400 3.960 0.006 0.000 0.265 39 G HA3 0.437 4.400 3.960 0.006 0.000 0.265 39 G C 1.089 176.148 174.900 0.266 0.000 1.234 39 G CA 1.434 46.629 45.100 0.157 0.000 0.944 39 G HN 3.437 nan 8.290 nan 0.000 0.568 40 G N -0.873 108.048 108.800 0.202 0.000 2.542 40 G HA2 0.323 4.286 3.960 0.006 0.000 0.235 40 G HA3 0.323 4.286 3.960 0.006 0.000 0.235 40 G C -0.075 174.862 174.900 0.062 0.000 1.286 40 G CA 1.064 46.273 45.100 0.182 0.000 0.904 40 G HN 2.811 nan 8.290 nan 0.000 0.577 41 N N -1.911 116.786 118.700 -0.005 0.000 3.167 41 N HA 0.630 5.374 4.740 0.006 0.000 0.323 41 N C 0.952 176.402 175.510 -0.100 0.000 1.478 41 N CA -0.494 52.532 53.050 -0.039 0.000 0.753 41 N CB 0.532 38.998 38.487 -0.035 0.000 1.721 41 N HN 0.558 nan 8.380 nan 0.000 0.618 42 R N -1.244 119.203 120.500 -0.089 0.000 2.276 42 R HA 0.086 4.430 4.340 0.006 0.000 0.203 42 R C -0.086 176.058 176.300 -0.260 0.000 1.017 42 R CA 0.286 56.301 56.100 -0.141 0.000 1.010 42 R CB -0.619 29.650 30.300 -0.051 0.000 0.900 42 R HN 0.507 nan 8.270 nan 0.000 0.469 43 N N 2.268 120.874 118.700 -0.156 0.000 3.245 43 N HA -0.033 4.710 4.740 0.006 0.000 0.296 43 N C -1.257 174.129 175.510 -0.207 0.000 1.254 43 N CA 0.133 53.139 53.050 -0.073 0.000 1.190 43 N CB -0.325 38.234 38.487 0.120 0.000 1.460 43 N HN 0.030 nan 8.380 nan 0.000 0.538 44 N N 2.374 120.677 118.700 -0.662 0.000 2.629 44 N HA 0.189 4.932 4.740 0.006 0.000 0.277 44 N C -1.888 173.218 175.510 -0.674 0.000 1.188 44 N CA -0.249 52.593 53.050 -0.347 0.000 0.835 44 N CB 0.113 38.401 38.487 -0.332 0.000 1.420 44 N HN -0.030 nan 8.380 nan 0.000 0.542 45 F N 0.611 120.691 119.950 0.217 0.000 2.561 45 F HA 0.435 4.959 4.527 -0.005 0.000 0.321 45 F C 1.584 177.479 175.800 0.158 0.000 1.065 45 F CA -0.868 57.207 58.000 0.125 0.000 0.934 45 F CB 1.345 40.477 39.000 0.220 0.000 1.215 45 F HN 0.189 nan 8.300 nan 0.000 0.471 46 D N -0.074 120.436 120.400 0.184 0.000 2.117 46 D HA -0.055 4.589 4.640 0.006 0.000 0.198 46 D C 0.920 177.393 176.300 0.288 0.000 0.982 46 D CA 1.664 55.760 54.000 0.160 0.000 0.828 46 D CB -0.036 40.776 40.800 0.021 0.000 0.967 46 D HN 0.602 nan 8.370 nan 0.000 0.464 47 T N -3.108 111.559 114.554 0.190 0.000 2.901 47 T HA 0.324 4.677 4.350 0.006 0.000 0.293 47 T C 0.760 175.123 174.700 -0.561 0.000 1.084 47 T CA -0.853 61.191 62.100 -0.092 0.000 1.008 47 T CB 2.834 71.672 68.868 -0.050 0.000 1.170 47 T HN -0.110 nan 8.240 nan 0.000 0.509 48 E N 0.120 119.524 120.200 -1.327 0.000 2.106 48 E HA -0.170 4.183 4.350 0.006 0.000 0.192 48 E C 1.406 177.675 176.600 -0.551 0.000 0.984 48 E CA 1.279 56.857 56.400 -1.371 0.000 0.806 48 E CB 0.005 28.683 29.700 -1.703 0.000 0.750 48 E HN 0.734 nan 8.360 nan 0.000 0.458 49 E N -0.221 119.751 120.200 -0.380 0.000 2.077 49 E HA -0.189 4.164 4.350 0.006 0.000 0.193 49 E C 1.622 178.117 176.600 -0.176 0.000 0.989 49 E CA 1.155 57.422 56.400 -0.223 0.000 0.800 49 E CB -0.404 29.206 29.700 -0.151 0.000 0.746 49 E HN 0.356 nan 8.360 nan 0.000 0.452 50 Y N 0.308 120.481 120.300 -0.212 0.000 2.200 50 Y HA -0.258 4.294 4.550 0.003 0.000 0.290 50 Y C 2.453 178.112 175.900 -0.401 0.000 1.137 50 Y CA 1.226 59.218 58.100 -0.179 0.000 1.163 50 Y CB -0.593 37.854 38.460 -0.022 0.000 0.988 50 Y HN 0.229 nan 8.280 nan 0.000 0.518 51 c N 0.103 118.540 118.600 -0.272 0.000 2.413 51 c HA -0.224 4.349 4.570 0.006 0.000 0.276 51 c C 2.638 176.424 174.090 -0.507 0.000 1.236 51 c CA 1.583 57.453 56.329 -0.765 0.000 1.735 51 c CB -1.248 41.145 42.510 -0.195 0.000 2.031 51 c HN 0.599 nan 8.230 nan 0.000 0.474 52 M N 1.071 120.497 119.600 -0.291 0.000 2.159 52 M HA -0.029 4.454 4.480 0.006 0.000 0.263 52 M C 2.482 178.627 176.300 -0.258 0.000 1.063 52 M CA 1.893 57.067 55.300 -0.210 0.000 1.110 52 M CB -1.741 30.768 32.600 -0.152 0.000 1.374 52 M HN 0.580 nan 8.290 nan 0.000 0.411 53 A N -0.626 122.010 122.820 -0.307 0.000 1.972 53 A HA -0.050 4.274 4.320 0.006 0.000 0.219 53 A C 2.358 179.752 177.584 -0.317 0.000 1.169 53 A CA 1.654 53.505 52.037 -0.311 0.000 0.635 53 A CB -0.577 18.186 19.000 -0.394 0.000 0.810 53 A HN 0.328 nan 8.150 nan 0.000 0.446 54 V N -2.459 117.226 119.914 -0.382 0.000 2.795 54 V HA -0.102 4.021 4.120 0.006 0.000 0.243 54 V C 2.023 177.937 176.094 -0.301 0.000 1.069 54 V CA 1.574 63.694 62.300 -0.299 0.000 1.089 54 V CB -0.069 31.606 31.823 -0.245 0.000 0.756 54 V HN 0.637 nan 8.190 nan 0.000 0.471 55 c N -0.123 118.226 118.600 -0.417 0.000 3.188 55 c HA 0.499 5.073 4.570 0.006 0.000 0.315 55 c C 1.765 175.401 174.090 -0.757 0.000 1.285 55 c CA -0.402 55.571 56.329 -0.594 0.000 1.729 55 c CB -0.726 41.382 42.510 -0.670 0.000 2.257 55 c HN 0.546 nan 8.230 nan 0.000 0.645 56 G N 0.000 108.561 108.800 -0.398 0.000 5.446 56 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 56 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 56 G CA 0.000 44.985 45.100 -0.191 0.000 0.502 56 G HN 0.000 nan 8.290 nan 0.000 0.925