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 1f0s_1_B DATA FIRST_RESID 0 DATA SEQUENCE LcSLDNGDcD QFcHEEQNSV VcScARGYTL ADNGKAcIPT GPYPCGKQTL DATA SEQUENCE E 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.868 176.870 -0.004 0.000 1.165 0 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 0 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 1 c N 0.514 119.109 118.600 -0.009 0.000 2.449 1 c HA 0.016 4.586 4.570 0.000 0.000 0.283 1 c C 2.369 176.454 174.090 -0.009 0.000 1.453 1 c CA 1.276 57.601 56.329 -0.007 0.000 1.779 1 c CB -1.013 41.486 42.510 -0.018 0.000 1.779 1 c HN 0.555 nan 8.230 nan 0.000 0.546 2 S N -0.223 115.469 115.700 -0.013 0.000 2.528 2 S HA 0.136 4.606 4.470 0.000 0.000 0.219 2 S C 0.509 175.105 174.600 -0.007 0.000 0.985 2 S CA 0.232 58.424 58.200 -0.012 0.000 0.914 2 S CB -0.012 63.179 63.200 -0.015 0.000 0.776 2 S HN 0.596 nan 8.310 nan 0.000 0.526 3 L N 2.875 124.095 121.223 -0.005 0.000 2.272 3 L HA 0.270 4.610 4.340 0.000 0.000 0.284 3 L C -0.556 176.314 176.870 -0.001 0.000 1.045 3 L CA 0.193 55.031 54.840 -0.003 0.000 0.842 3 L CB 0.141 42.199 42.059 -0.002 0.000 1.224 3 L HN 0.064 nan 8.230 nan 0.000 0.430 4 D N 3.307 123.707 120.400 -0.001 0.000 2.701 4 D HA -0.280 4.360 4.640 0.000 0.000 0.235 4 D C 0.852 177.153 176.300 0.002 0.000 1.155 4 D CA 1.367 55.367 54.000 -0.000 0.000 0.649 4 D CB -0.747 40.052 40.800 -0.001 0.000 1.050 4 D HN 0.938 nan 8.370 nan 0.000 0.425 5 N N -1.148 117.554 118.700 0.004 0.000 2.708 5 N HA -0.229 4.511 4.740 0.000 0.000 0.251 5 N C 0.992 176.509 175.510 0.013 0.000 1.123 5 N CA 2.372 55.428 53.050 0.010 0.000 0.739 5 N CB -1.234 37.260 38.487 0.012 0.000 1.113 5 N HN 1.122 nan 8.380 nan 0.000 0.561 6 G N -0.449 108.356 108.800 0.009 0.000 2.166 6 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 6 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 6 G C 0.457 175.363 174.900 0.009 0.000 0.986 6 G CA 1.005 46.111 45.100 0.011 0.000 0.683 6 G HN 0.993 nan 8.290 nan 0.000 0.527 7 D N -2.796 117.607 120.400 0.005 0.000 3.006 7 D HA -0.191 4.449 4.640 0.000 0.000 0.205 7 D C 0.850 177.148 176.300 -0.003 0.000 1.075 7 D CA 1.246 55.246 54.000 0.000 0.000 1.000 7 D CB -1.738 39.063 40.800 0.002 0.000 1.097 7 D HN 0.870 nan 8.370 nan 0.000 0.426 8 c N 0.129 118.729 118.600 0.000 0.000 2.604 8 c HA 0.291 4.861 4.570 0.000 0.000 0.396 8 c C 1.920 175.991 174.090 -0.031 0.000 1.282 8 c CA -0.641 55.683 56.329 -0.009 0.000 2.292 8 c CB 0.919 43.435 42.510 0.011 0.000 2.633 8 c HN 0.224 nan 8.230 nan 0.000 0.620 9 D N -0.568 119.794 120.400 -0.062 0.000 2.162 9 D HA 0.002 4.642 4.640 0.000 0.000 0.203 9 D C 1.512 177.731 176.300 -0.134 0.000 0.967 9 D CA 1.372 55.316 54.000 -0.094 0.000 0.840 9 D CB 0.313 41.042 40.800 -0.120 0.000 0.972 9 D HN 0.689 nan 8.370 nan 0.000 0.482 10 Q N -1.355 118.343 119.800 -0.170 0.000 3.065 10 Q HA 0.244 4.584 4.340 0.000 0.000 0.208 10 Q C -0.452 175.542 176.000 -0.010 0.000 1.163 10 Q CA -0.753 54.914 55.803 -0.226 0.000 0.338 10 Q CB 0.340 28.712 28.738 -0.610 0.000 5.725 10 Q HN -0.058 nan 8.270 nan 0.000 0.301 11 F N 1.172 121.100 119.950 -0.037 0.000 2.607 11 F HA 0.150 4.677 4.527 0.000 0.000 0.374 11 F C 0.265 176.074 175.800 0.015 0.000 1.104 11 F CA -1.060 56.939 58.000 -0.003 0.000 1.296 11 F CB 0.155 39.161 39.000 0.010 0.000 1.085 11 F HN 0.236 nan 8.300 nan 0.000 0.584 12 c N 4.020 122.756 118.600 0.227 0.000 2.482 12 c HA 0.660 5.230 4.570 0.000 0.000 0.317 12 c C -0.886 173.285 174.090 0.135 0.000 1.197 12 c CA -0.456 55.957 56.329 0.140 0.000 1.432 12 c CB 0.339 42.894 42.510 0.075 0.000 2.062 12 c HN 0.918 nan 8.230 nan 0.000 0.471 13 H N 1.994 121.089 119.070 0.042 0.000 2.717 13 H HA 0.460 5.016 4.556 -0.000 0.000 0.366 13 H C -0.762 174.576 175.328 0.016 0.000 1.132 13 H CA -0.242 55.818 56.048 0.020 0.000 1.180 13 H CB 1.486 31.259 29.762 0.017 0.000 1.678 13 H HN 0.705 nan 8.280 nan 0.000 0.537 14 E N 3.234 123.397 120.200 -0.061 0.000 2.014 14 E HA 0.134 4.484 4.350 0.000 0.000 0.275 14 E C -0.680 175.983 176.600 0.104 0.000 0.997 14 E CA -0.337 56.072 56.400 0.014 0.000 0.804 14 E CB 1.221 30.890 29.700 -0.051 0.000 1.090 14 E HN 0.434 nan 8.360 nan 0.000 0.401 15 E N 2.146 122.427 120.200 0.134 0.000 2.191 15 E HA 0.084 4.434 4.350 0.000 0.000 0.274 15 E C -0.509 176.127 176.600 0.061 0.000 0.948 15 E CA -0.778 55.693 56.400 0.118 0.000 0.802 15 E CB 0.879 30.641 29.700 0.103 0.000 1.137 15 E HN 0.245 nan 8.360 nan 0.000 0.397 16 Q N 2.336 122.164 119.800 0.047 0.000 2.416 16 Q HA -0.324 4.016 4.340 0.000 0.000 0.319 16 Q C -0.344 175.670 176.000 0.024 0.000 1.318 16 Q CA 1.322 57.143 55.803 0.029 0.000 0.915 16 Q CB -1.826 26.927 28.738 0.024 0.000 1.184 16 Q HN 0.815 nan 8.270 nan 0.000 0.444 17 N N -2.249 116.465 118.700 0.022 0.000 2.741 17 N HA -0.234 4.506 4.740 0.000 0.000 0.250 17 N C -0.893 174.627 175.510 0.016 0.000 1.115 17 N CA 0.601 53.660 53.050 0.014 0.000 0.724 17 N CB -0.481 38.012 38.487 0.010 0.000 1.090 17 N HN 0.404 nan 8.380 nan 0.000 0.558 18 S N -1.051 114.664 115.700 0.024 0.000 2.667 18 S HA 0.684 5.154 4.470 0.000 0.000 0.292 18 S C -0.610 174.010 174.600 0.034 0.000 1.126 18 S CA -0.544 57.671 58.200 0.025 0.000 0.881 18 S CB 2.294 65.510 63.200 0.026 0.000 1.132 18 S HN 0.056 nan 8.310 nan 0.000 0.492 19 V N 2.233 122.166 119.914 0.032 0.000 2.398 19 V HA 0.629 4.749 4.120 0.000 0.000 0.286 19 V C -0.599 175.525 176.094 0.050 0.000 1.026 19 V CA -0.394 61.930 62.300 0.040 0.000 0.868 19 V CB 1.488 33.327 31.823 0.028 0.000 0.982 19 V HN 0.608 nan 8.190 nan 0.000 0.443 20 V N 5.053 125.012 119.914 0.075 0.000 2.531 20 V HA 0.446 4.566 4.120 0.000 0.000 0.301 20 V C -0.281 175.866 176.094 0.087 0.000 1.034 20 V CA -0.385 61.958 62.300 0.071 0.000 0.865 20 V CB 1.926 33.790 31.823 0.070 0.000 0.995 20 V HN 1.045 nan 8.190 nan 0.000 0.424 21 c N 4.153 122.791 118.600 0.064 0.000 2.364 21 c HA 0.931 5.501 4.570 0.000 0.000 0.356 21 c C 0.539 174.669 174.090 0.068 0.000 1.201 21 c CA -0.436 55.932 56.329 0.066 0.000 2.227 21 c CB 0.926 43.453 42.510 0.028 0.000 2.387 21 c HN 1.003 nan 8.230 nan 0.000 0.546 22 S N 0.071 115.821 115.700 0.083 0.000 2.656 22 S HA 0.840 5.310 4.470 0.000 0.000 0.273 22 S C -1.112 173.440 174.600 -0.080 0.000 1.168 22 S CA -0.648 57.600 58.200 0.079 0.000 0.817 22 S CB 0.735 64.055 63.200 0.200 0.000 1.146 22 S HN 0.845 nan 8.310 nan 0.000 0.475 23 c N 0.632 119.154 118.600 -0.130 0.000 3.044 23 c HA 0.978 5.548 4.570 0.000 0.000 0.315 23 c C 0.912 174.791 174.090 -0.352 0.000 1.320 23 c CA -0.558 55.516 56.329 -0.425 0.000 1.582 23 c CB 0.996 43.384 42.510 -0.204 0.000 2.039 23 c HN 1.245 nan 8.230 nan 0.000 0.466 24 A N 0.741 123.262 122.820 -0.498 0.000 2.346 24 A HA 0.536 4.856 4.320 0.000 0.000 0.252 24 A C 0.286 177.964 177.584 0.157 0.000 1.089 24 A CA -0.112 51.895 52.037 -0.050 0.000 0.797 24 A CB 0.113 19.081 19.000 -0.053 0.000 1.047 24 A HN 0.884 nan 8.150 nan 0.000 0.494 25 R N -0.330 120.279 120.500 0.181 0.000 2.538 25 R HA 0.331 4.671 4.340 0.000 0.000 0.282 25 R C 1.234 177.623 176.300 0.149 0.000 1.009 25 R CA 1.752 57.938 56.100 0.143 0.000 1.063 25 R CB -0.064 30.302 30.300 0.111 0.000 0.945 25 R HN 1.573 nan 8.270 nan 0.000 0.414 26 G N 2.083 110.933 108.800 0.084 0.000 2.184 26 G HA2 -0.250 3.711 3.960 0.000 0.000 0.206 26 G HA3 -0.250 3.711 3.960 0.000 0.000 0.206 26 G C -0.801 173.981 174.900 -0.196 0.000 0.995 26 G CA -0.380 44.696 45.100 -0.041 0.000 0.651 26 G HN 0.542 nan 8.290 nan 0.000 0.511 27 Y N 0.650 120.933 120.300 -0.029 0.000 2.570 27 Y HA 0.674 5.224 4.550 -0.000 0.000 0.345 27 Y C 0.490 176.368 175.900 -0.037 0.000 1.014 27 Y CA -0.076 57.997 58.100 -0.045 0.000 1.063 27 Y CB 2.326 40.736 38.460 -0.082 0.000 1.272 27 Y HN 0.230 nan 8.280 nan 0.000 0.477 28 T N 0.612 115.242 114.554 0.127 0.000 2.848 28 T HA 0.435 4.785 4.350 0.000 0.000 0.285 28 T C -1.015 173.719 174.700 0.056 0.000 0.995 28 T CA -0.804 61.335 62.100 0.064 0.000 0.970 28 T CB 1.483 70.368 68.868 0.029 0.000 0.976 28 T HN 0.404 nan 8.240 nan 0.000 0.441 29 L N 3.325 124.569 121.223 0.035 0.000 2.513 29 L HA 0.494 4.834 4.340 0.000 0.000 0.272 29 L C 0.925 177.805 176.870 0.017 0.000 1.187 29 L CA 0.372 55.223 54.840 0.018 0.000 0.895 29 L CB -0.468 41.599 42.059 0.015 0.000 1.147 29 L HN 1.014 nan 8.230 nan 0.000 0.483 30 A N 3.752 126.580 122.820 0.013 0.000 2.387 30 A HA 0.055 4.375 4.320 0.000 0.000 0.251 30 A C 1.023 178.611 177.584 0.008 0.000 1.113 30 A CA 0.197 52.240 52.037 0.011 0.000 0.794 30 A CB -0.023 18.981 19.000 0.008 0.000 1.069 30 A HN 0.863 nan 8.150 nan 0.000 0.506 31 D N -0.221 120.183 120.400 0.006 0.000 2.263 31 D HA -0.123 4.517 4.640 0.000 0.000 0.208 31 D C 1.231 177.534 176.300 0.005 0.000 0.971 31 D CA 1.709 55.712 54.000 0.005 0.000 0.867 31 D CB -0.115 40.687 40.800 0.004 0.000 0.929 31 D HN 0.688 nan 8.370 nan 0.000 0.492 32 N N -0.361 118.341 118.700 0.004 0.000 2.434 32 N HA 0.042 4.782 4.740 0.000 0.000 0.196 32 N C 1.314 176.827 175.510 0.005 0.000 1.183 32 N CA 0.753 53.805 53.050 0.004 0.000 0.849 32 N CB -0.287 38.201 38.487 0.002 0.000 0.992 32 N HN 0.059 nan 8.380 nan 0.000 0.460 33 G N -0.115 108.689 108.800 0.006 0.000 2.225 33 G HA2 -0.390 3.570 3.960 0.000 0.000 0.272 33 G HA3 -0.390 3.570 3.960 0.000 0.000 0.272 33 G C 0.817 175.721 174.900 0.007 0.000 0.996 33 G CA 1.301 46.407 45.100 0.009 0.000 0.710 33 G HN 0.565 nan 8.290 nan 0.000 0.522 34 K N -0.605 119.795 120.400 0.000 0.000 2.410 34 K HA 0.540 4.860 4.320 0.000 0.000 0.204 34 K C 1.524 178.111 176.600 -0.021 0.000 1.268 34 K CA 0.338 56.621 56.287 -0.006 0.000 0.896 34 K CB 0.359 32.856 32.500 -0.004 0.000 1.401 34 K HN 0.467 nan 8.250 nan 0.000 0.479 35 A N 1.355 124.165 122.820 -0.017 0.000 2.386 35 A HA 0.278 4.598 4.320 0.000 0.000 0.248 35 A C -0.223 177.348 177.584 -0.021 0.000 1.082 35 A CA -0.122 51.901 52.037 -0.023 0.000 0.789 35 A CB 0.159 19.154 19.000 -0.008 0.000 1.025 35 A HN 0.427 nan 8.150 nan 0.000 0.490 36 c N 2.821 121.403 118.600 -0.030 0.000 2.319 36 c HA 0.523 5.093 4.570 0.000 0.000 0.323 36 c C -0.130 174.047 174.090 0.144 0.000 1.277 36 c CA -0.640 55.694 56.329 0.008 0.000 1.517 36 c CB -0.289 42.119 42.510 -0.171 0.000 2.206 36 c HN 0.591 nan 8.230 nan 0.000 0.486 37 I N 5.077 125.739 120.570 0.153 0.000 2.359 37 I HA 0.337 4.507 4.170 0.000 0.000 0.294 37 I C -2.215 173.951 176.117 0.082 0.000 0.987 37 I CA -2.730 58.640 61.300 0.116 0.000 1.225 37 I CB 1.161 39.184 38.000 0.039 0.000 1.366 37 I HN 0.257 nan 8.210 nan 0.000 0.466 38 P HA 0.118 nan 4.420 nan 0.000 0.268 38 P C 0.823 177.980 177.300 -0.237 0.000 1.204 38 P CA 0.131 62.987 63.100 -0.408 0.000 0.768 38 P CB 0.826 32.308 31.700 -0.363 0.000 0.842 39 T N 1.154 115.553 114.554 -0.259 0.000 2.770 39 T HA 0.096 4.446 4.350 0.000 0.000 0.263 39 T C 0.966 175.596 174.700 -0.116 0.000 1.039 39 T CA 1.768 63.787 62.100 -0.136 0.000 1.142 39 T CB -0.296 68.511 68.868 -0.103 0.000 0.868 39 T HN 0.632 nan 8.240 nan 0.000 0.435 40 G N 0.666 109.382 108.800 -0.140 0.000 3.058 40 G HA2 0.608 4.568 3.960 0.000 0.000 0.282 40 G HA3 0.608 4.568 3.960 0.000 0.000 0.282 40 G C -2.822 172.007 174.900 -0.118 0.000 1.248 40 G CA -0.813 44.228 45.100 -0.098 0.000 0.822 40 G HN 0.085 nan 8.290 nan 0.000 0.579 41 P HA 0.370 nan 4.420 nan 0.000 0.281 41 P C -1.270 176.006 177.300 -0.040 0.000 1.249 41 P CA -0.250 62.766 63.100 -0.140 0.000 0.810 41 P CB 0.369 32.021 31.700 -0.079 0.000 1.008 42 Y N -1.334 118.934 120.300 -0.054 0.000 3.057 42 Y HA -0.159 4.391 4.550 0.000 0.000 0.192 42 Y C -1.474 174.389 175.900 -0.062 0.000 1.448 42 Y CA -0.264 57.811 58.100 -0.042 0.000 1.065 42 Y CB -2.633 35.811 38.460 -0.026 0.000 1.369 42 Y HN 0.400 nan 8.280 nan 0.000 0.460 43 P HA 0.289 nan 4.420 nan 0.000 0.274 43 P C 0.503 177.828 177.300 0.042 0.000 1.237 43 P CA -0.197 62.821 63.100 -0.136 0.000 0.793 43 P CB 0.751 32.178 31.700 -0.455 0.000 0.977 44 C N -0.701 118.663 119.300 0.107 0.000 2.741 44 C HA 0.498 4.958 4.460 0.000 0.000 0.403 44 C C 1.717 176.838 174.990 0.219 0.000 1.282 44 C CA 0.530 59.652 59.018 0.173 0.000 2.053 44 C CB -1.239 26.608 27.740 0.179 0.000 2.731 44 C HN 1.012 nan 8.230 nan 0.000 0.680 45 G N 1.475 110.359 108.800 0.139 0.000 2.175 45 G HA2 -0.198 3.762 3.960 0.000 0.000 0.265 45 G HA3 -0.198 3.762 3.960 0.000 0.000 0.265 45 G C -0.104 174.856 174.900 0.099 0.000 0.979 45 G CA 0.690 45.853 45.100 0.104 0.000 0.663 45 G HN 0.897 nan 8.290 nan 0.000 0.533 46 K N 0.608 121.077 120.400 0.115 0.000 2.244 46 K HA 0.397 4.717 4.320 0.000 0.000 0.260 46 K C 0.571 177.220 176.600 0.082 0.000 0.951 46 K CA -0.537 55.805 56.287 0.092 0.000 0.826 46 K CB 1.430 33.984 32.500 0.091 0.000 1.108 46 K HN 0.480 nan 8.250 nan 0.000 0.433 47 Q N 0.985 120.822 119.800 0.062 0.000 2.364 47 Q HA 0.070 4.410 4.340 0.000 0.000 0.267 47 Q C 0.092 176.135 176.000 0.072 0.000 0.999 47 Q CA 0.229 56.069 55.803 0.061 0.000 0.886 47 Q CB 0.469 29.233 28.738 0.043 0.000 1.243 47 Q HN 0.548 nan 8.270 nan 0.000 0.415 48 T N -0.360 114.253 114.554 0.100 0.000 2.832 48 T HA 0.346 4.696 4.350 0.000 0.000 0.296 48 T C 0.688 175.439 174.700 0.084 0.000 0.968 48 T CA -0.552 61.630 62.100 0.137 0.000 1.107 48 T CB 0.444 69.452 68.868 0.232 0.000 0.916 48 T HN 0.536 nan 8.240 nan 0.000 0.517 49 L N 0.457 121.713 121.223 0.054 0.000 2.701 49 L HA 0.498 4.838 4.340 0.000 0.000 0.238 49 L C 0.934 177.824 176.870 0.034 0.000 1.106 49 L CA -0.092 54.766 54.840 0.030 0.000 0.898 49 L CB 0.133 42.194 42.059 0.003 0.000 1.188 49 L HN 0.729 nan 8.230 nan 0.000 0.508 50 E N 0.000 120.232 120.200 0.054 0.000 2.725 50 E HA 0.000 4.350 4.350 0.000 0.000 0.291 50 E CA 0.000 56.437 56.400 0.061 0.000 0.976 50 E CB 0.000 29.709 29.700 0.016 0.000 0.812 50 E HN 0.000 nan 8.360 nan 0.000 0.440