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 2boh_1_A DATA FIRST_RESID -3 DATA SEQUENCE RKLXcSLDNG DcDQFcHEEQ NSVVcScARG YTLADNGKAc IPTGPYPCGK DATA SEQUENCE QTLER 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 R HA 0.000 nan 4.340 nan 0.000 0.208 -3 R C 0.000 176.301 176.300 0.001 0.000 0.893 -3 R CA 0.000 56.101 56.100 0.002 0.000 0.921 -3 R CB 0.000 30.301 30.300 0.002 0.000 0.687 -2 K N 2.422 122.823 120.400 0.001 0.000 2.344 -2 K HA 0.354 4.673 4.320 -0.000 0.000 0.229 -2 K C 0.115 176.713 176.600 -0.002 0.000 1.112 -2 K CA 0.222 56.508 56.287 -0.000 0.000 0.850 -2 K CB 0.492 32.992 32.500 -0.000 0.000 1.311 -2 K HN 0.345 nan 8.250 nan 0.000 0.448 2 S N 0.582 116.287 115.700 0.010 0.000 2.528 2 S HA 0.160 4.630 4.470 -0.000 0.000 0.219 2 S C 0.209 174.813 174.600 0.006 0.000 0.985 2 S CA 0.418 58.624 58.200 0.009 0.000 0.914 2 S CB 0.033 63.237 63.200 0.008 0.000 0.776 2 S HN 0.446 nan 8.310 nan 0.000 0.526 3 L N 2.856 124.081 121.223 0.003 0.000 2.272 3 L HA 0.392 4.731 4.340 -0.000 0.000 0.284 3 L C -0.296 176.574 176.870 -0.001 0.000 1.045 3 L CA 0.043 54.884 54.840 0.001 0.000 0.842 3 L CB -0.115 41.943 42.059 -0.002 0.000 1.224 3 L HN 0.010 nan 8.230 nan 0.000 0.430 4 D N 3.426 123.827 120.400 0.000 0.000 2.708 4 D HA -0.305 4.335 4.640 -0.000 0.000 0.236 4 D C 0.719 177.018 176.300 -0.001 0.000 1.146 4 D CA 1.384 55.383 54.000 -0.001 0.000 0.662 4 D CB -0.987 39.810 40.800 -0.004 0.000 1.059 4 D HN 0.915 nan 8.370 nan 0.000 0.428 5 N N -1.077 117.625 118.700 0.004 0.000 2.714 5 N HA -0.224 4.516 4.740 -0.000 0.000 0.250 5 N C 0.982 176.493 175.510 0.001 0.000 1.117 5 N CA 2.320 55.376 53.050 0.009 0.000 0.719 5 N CB -1.236 37.256 38.487 0.008 0.000 1.081 5 N HN 1.164 nan 8.380 nan 0.000 0.557 6 G N -0.227 108.570 108.800 -0.004 0.000 2.187 6 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.261 6 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.261 6 G C 0.460 175.349 174.900 -0.019 0.000 1.000 6 G CA 1.070 46.162 45.100 -0.014 0.000 0.718 6 G HN 1.054 nan 8.290 nan 0.000 0.519 7 D N -2.895 117.496 120.400 -0.016 0.000 3.077 7 D HA -0.198 4.442 4.640 -0.000 0.000 0.212 7 D C 0.810 177.094 176.300 -0.026 0.000 1.125 7 D CA 1.268 55.257 54.000 -0.019 0.000 0.970 7 D CB -1.706 39.082 40.800 -0.019 0.000 1.110 7 D HN 0.847 nan 8.370 nan 0.000 0.419 8 c N 0.122 118.706 118.600 -0.027 0.000 2.534 8 c HA 0.275 4.845 4.570 -0.000 0.000 0.385 8 c C 1.899 175.957 174.090 -0.054 0.000 1.264 8 c CA -0.675 55.631 56.329 -0.038 0.000 2.342 8 c CB 1.003 43.499 42.510 -0.025 0.000 2.564 8 c HN 0.233 nan 8.230 nan 0.000 0.603 9 D N -0.372 119.978 120.400 -0.084 0.000 2.162 9 D HA -0.014 4.626 4.640 -0.000 0.000 0.203 9 D C 1.510 177.712 176.300 -0.164 0.000 0.967 9 D CA 1.445 55.375 54.000 -0.116 0.000 0.840 9 D CB 0.339 41.054 40.800 -0.141 0.000 0.972 9 D HN 0.701 nan 8.370 nan 0.000 0.482 10 Q N -1.414 118.261 119.800 -0.210 0.000 3.047 10 Q HA 0.243 4.583 4.340 -0.000 0.000 0.211 10 Q C -0.477 175.469 176.000 -0.089 0.000 1.151 10 Q CA -0.735 54.890 55.803 -0.296 0.000 0.364 10 Q CB 0.290 28.602 28.738 -0.709 0.000 5.593 10 Q HN -0.054 nan 8.270 nan 0.000 0.295 11 F N 1.267 121.214 119.950 -0.005 0.000 2.578 11 F HA 0.189 4.716 4.527 -0.000 0.000 0.376 11 F C 0.253 176.119 175.800 0.109 0.000 1.085 11 F CA -1.078 56.956 58.000 0.057 0.000 1.260 11 F CB 0.182 39.226 39.000 0.074 0.000 1.095 11 F HN 0.220 nan 8.300 nan 0.000 0.573 12 c N 5.192 123.982 118.600 0.317 0.000 2.441 12 c HA 0.788 5.358 4.570 -0.000 0.000 0.318 12 c C -0.927 173.305 174.090 0.236 0.000 1.222 12 c CA -0.411 56.023 56.329 0.174 0.000 1.474 12 c CB -0.182 42.374 42.510 0.076 0.000 2.125 12 c HN 1.015 nan 8.230 nan 0.000 0.479 13 H N 1.584 120.683 119.070 0.048 0.000 2.894 13 H HA 0.614 5.170 4.556 -0.000 0.000 0.367 13 H C -1.182 174.158 175.328 0.019 0.000 1.144 13 H CA -0.696 55.368 56.048 0.027 0.000 1.180 13 H CB 0.881 30.656 29.762 0.021 0.000 1.758 13 H HN 0.547 nan 8.280 nan 0.000 0.541 14 E N 1.998 122.246 120.200 0.080 0.000 2.044 14 E HA 0.137 4.487 4.350 -0.000 0.000 0.282 14 E C -0.760 175.867 176.600 0.046 0.000 1.031 14 E CA -0.409 56.007 56.400 0.026 0.000 0.824 14 E CB 1.131 30.845 29.700 0.023 0.000 1.076 14 E HN 0.501 nan 8.360 nan 0.000 0.395 15 E N 2.916 123.133 120.200 0.028 0.000 2.113 15 E HA 0.056 4.406 4.350 -0.000 0.000 0.273 15 E C -0.458 176.153 176.600 0.020 0.000 0.924 15 E CA -0.554 55.871 56.400 0.043 0.000 0.764 15 E CB 0.834 30.569 29.700 0.058 0.000 1.104 15 E HN 0.315 nan 8.360 nan 0.000 0.406 16 Q N 3.182 122.994 119.800 0.020 0.000 2.423 16 Q HA -0.332 4.008 4.340 -0.000 0.000 0.332 16 Q C -0.343 175.661 176.000 0.006 0.000 1.355 16 Q CA 0.875 56.685 55.803 0.012 0.000 0.947 16 Q CB -1.411 27.334 28.738 0.011 0.000 1.189 16 Q HN 0.868 nan 8.270 nan 0.000 0.418 17 N N -0.571 118.132 118.700 0.006 0.000 5.488 17 N HA -0.235 4.504 4.740 -0.000 0.000 0.373 17 N C -0.689 174.818 175.510 -0.006 0.000 1.258 17 N CA 1.536 54.586 53.050 0.000 0.000 2.561 17 N CB -0.479 38.008 38.487 0.000 0.000 0.565 17 N HN 0.860 nan 8.380 nan 0.000 0.714 18 S N -1.120 114.573 115.700 -0.011 0.000 3.327 18 S HA -0.131 4.339 4.470 -0.000 0.000 0.844 18 S C -0.627 173.951 174.600 -0.037 0.000 1.110 18 S CA 0.128 58.315 58.200 -0.021 0.000 1.105 18 S CB -0.679 62.509 63.200 -0.019 0.000 0.752 18 S HN 0.938 nan 8.310 nan 0.000 0.279 19 V N 4.512 124.396 119.914 -0.049 0.000 2.567 19 V HA 0.692 4.812 4.120 -0.000 0.000 0.289 19 V C 0.319 176.334 176.094 -0.132 0.000 1.049 19 V CA -0.204 62.047 62.300 -0.082 0.000 0.969 19 V CB 1.672 33.458 31.823 -0.062 0.000 0.995 19 V HN 0.822 nan 8.190 nan 0.000 0.471 20 V N 3.575 123.334 119.914 -0.259 0.000 2.525 20 V HA 0.367 4.486 4.120 -0.000 0.000 0.299 20 V C -0.275 175.513 176.094 -0.511 0.000 1.034 20 V CA -0.530 61.550 62.300 -0.367 0.000 0.863 20 V CB 1.665 33.222 31.823 -0.443 0.000 0.999 20 V HN 1.001 nan 8.190 nan 0.000 0.423 21 c N 3.654 122.128 118.600 -0.211 0.000 2.364 21 c HA 0.937 5.506 4.570 -0.000 0.000 0.356 21 c C 0.703 174.837 174.090 0.073 0.000 1.201 21 c CA -0.362 55.926 56.329 -0.068 0.000 2.227 21 c CB 1.141 43.626 42.510 -0.041 0.000 2.387 21 c HN 1.033 nan 8.230 nan 0.000 0.546 22 S N 0.056 115.864 115.700 0.181 0.000 2.656 22 S HA 0.841 5.311 4.470 -0.000 0.000 0.273 22 S C -1.119 173.478 174.600 -0.005 0.000 1.168 22 S CA -0.651 57.675 58.200 0.208 0.000 0.817 22 S CB 0.754 64.209 63.200 0.425 0.000 1.146 22 S HN 0.840 nan 8.310 nan 0.000 0.475 23 c N 0.590 119.161 118.600 -0.049 0.000 3.044 23 c HA 0.977 5.547 4.570 -0.000 0.000 0.315 23 c C 0.889 174.866 174.090 -0.189 0.000 1.320 23 c CA -0.582 55.525 56.329 -0.370 0.000 1.582 23 c CB 1.023 43.419 42.510 -0.189 0.000 2.039 23 c HN 1.236 nan 8.230 nan 0.000 0.466 24 A N 0.763 123.379 122.820 -0.340 0.000 2.346 24 A HA 0.528 4.848 4.320 -0.000 0.000 0.252 24 A C 0.225 177.952 177.584 0.238 0.000 1.089 24 A CA -0.166 51.943 52.037 0.119 0.000 0.797 24 A CB 0.131 19.180 19.000 0.082 0.000 1.047 24 A HN 0.875 nan 8.150 nan 0.000 0.494 25 R N -0.337 120.300 120.500 0.228 0.000 2.585 25 R HA 0.334 4.674 4.340 -0.000 0.000 0.275 25 R C 1.218 177.619 176.300 0.167 0.000 1.018 25 R CA 1.446 57.646 56.100 0.168 0.000 1.072 25 R CB 0.093 30.466 30.300 0.121 0.000 0.953 25 R HN 1.482 nan 8.270 nan 0.000 0.419 26 G N 1.382 110.235 108.800 0.088 0.000 2.179 26 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.220 26 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.220 26 G C -0.678 174.105 174.900 -0.195 0.000 0.990 26 G CA -0.460 44.609 45.100 -0.051 0.000 0.646 26 G HN 0.534 nan 8.290 nan 0.000 0.517 27 Y N 0.590 120.884 120.300 -0.009 0.000 2.570 27 Y HA 0.680 5.229 4.550 -0.001 0.000 0.345 27 Y C 0.537 176.427 175.900 -0.018 0.000 1.014 27 Y CA -0.119 57.965 58.100 -0.027 0.000 1.063 27 Y CB 2.317 40.741 38.460 -0.060 0.000 1.272 27 Y HN 0.321 nan 8.280 nan 0.000 0.477 28 T N -0.113 114.532 114.554 0.152 0.000 2.861 28 T HA 0.504 4.854 4.350 -0.000 0.000 0.287 28 T C -1.107 173.634 174.700 0.069 0.000 1.003 28 T CA -0.859 61.292 62.100 0.085 0.000 0.977 28 T CB 1.500 70.397 68.868 0.047 0.000 0.996 28 T HN 0.452 nan 8.240 nan 0.000 0.448 29 L N 3.147 124.398 121.223 0.047 0.000 2.499 29 L HA 0.549 4.889 4.340 -0.000 0.000 0.273 29 L C 0.837 177.720 176.870 0.021 0.000 1.195 29 L CA 0.355 55.211 54.840 0.025 0.000 0.882 29 L CB -0.404 41.670 42.059 0.026 0.000 1.133 29 L HN 1.051 nan 8.230 nan 0.000 0.483 30 A N 3.795 126.623 122.820 0.013 0.000 2.292 30 A HA 0.107 4.427 4.320 -0.000 0.000 0.265 30 A C 1.133 178.720 177.584 0.005 0.000 1.133 30 A CA 0.089 52.132 52.037 0.010 0.000 0.807 30 A CB -0.021 18.982 19.000 0.006 0.000 1.102 30 A HN 0.870 nan 8.150 nan 0.000 0.502 31 D N 0.043 120.445 120.400 0.004 0.000 2.178 31 D HA -0.158 4.481 4.640 -0.000 0.000 0.201 31 D C 1.115 177.414 176.300 -0.001 0.000 0.980 31 D CA 1.798 55.799 54.000 0.002 0.000 0.842 31 D CB -0.138 40.662 40.800 0.001 0.000 0.948 31 D HN 0.697 nan 8.370 nan 0.000 0.472 32 N N 0.098 118.796 118.700 -0.004 0.000 2.521 32 N HA -0.007 4.732 4.740 -0.000 0.000 0.188 32 N C 1.308 176.812 175.510 -0.010 0.000 1.146 32 N CA 0.972 54.018 53.050 -0.007 0.000 0.893 32 N CB -0.503 37.978 38.487 -0.009 0.000 0.975 32 N HN 0.066 nan 8.380 nan 0.000 0.451 33 G N -0.252 108.544 108.800 -0.008 0.000 2.258 33 G HA2 -0.363 3.596 3.960 -0.000 0.000 0.274 33 G HA3 -0.363 3.596 3.960 -0.000 0.000 0.274 33 G C 0.646 175.534 174.900 -0.020 0.000 1.021 33 G CA 1.147 46.241 45.100 -0.010 0.000 0.798 33 G HN 0.561 nan 8.290 nan 0.000 0.507 34 K N -1.002 119.385 120.400 -0.022 0.000 2.585 34 K HA 0.513 4.833 4.320 -0.000 0.000 0.198 34 K C 1.459 178.034 176.600 -0.041 0.000 1.403 34 K CA 0.295 56.562 56.287 -0.032 0.000 1.021 34 K CB 0.402 32.884 32.500 -0.029 0.000 1.558 34 K HN 0.518 nan 8.250 nan 0.000 0.524 35 A N 1.259 124.060 122.820 -0.032 0.000 2.366 35 A HA 0.345 4.665 4.320 -0.000 0.000 0.249 35 A C -0.235 177.328 177.584 -0.034 0.000 1.084 35 A CA -0.098 51.918 52.037 -0.035 0.000 0.794 35 A CB 0.220 19.210 19.000 -0.017 0.000 1.034 35 A HN 0.415 nan 8.150 nan 0.000 0.491 36 c N 2.323 120.897 118.600 -0.044 0.000 2.345 36 c HA 0.573 5.143 4.570 -0.000 0.000 0.323 36 c C -0.310 173.864 174.090 0.140 0.000 1.276 36 c CA -0.621 55.703 56.329 -0.009 0.000 1.543 36 c CB -0.050 42.330 42.510 -0.216 0.000 2.211 36 c HN 0.585 nan 8.230 nan 0.000 0.493 37 I N 4.314 124.988 120.570 0.174 0.000 2.377 37 I HA 0.372 4.542 4.170 -0.000 0.000 0.293 37 I C -2.343 173.838 176.117 0.107 0.000 0.987 37 I CA -3.055 58.329 61.300 0.139 0.000 1.185 37 I CB 1.085 39.115 38.000 0.050 0.000 1.341 37 I HN 0.241 nan 8.210 nan 0.000 0.455 38 P HA 0.124 nan 4.420 nan 0.000 0.267 38 P C 0.804 177.979 177.300 -0.208 0.000 1.205 38 P CA 0.264 63.149 63.100 -0.358 0.000 0.765 38 P CB 0.678 32.193 31.700 -0.309 0.000 0.828 39 T N 1.034 115.453 114.554 -0.225 0.000 2.857 39 T HA 0.093 4.443 4.350 -0.000 0.000 0.266 39 T C 0.977 175.613 174.700 -0.107 0.000 1.048 39 T CA 1.576 63.605 62.100 -0.118 0.000 1.139 39 T CB -0.204 68.612 68.868 -0.087 0.000 0.874 39 T HN 0.639 nan 8.240 nan 0.000 0.455 40 G N 0.929 109.647 108.800 -0.137 0.000 2.815 40 G HA2 0.562 4.521 3.960 -0.000 0.000 0.305 40 G HA3 0.562 4.521 3.960 -0.000 0.000 0.305 40 G C -2.912 171.902 174.900 -0.145 0.000 1.277 40 G CA -0.872 44.163 45.100 -0.108 0.000 0.795 40 G HN 0.004 nan 8.290 nan 0.000 0.528 41 P HA 0.297 nan 4.420 nan 0.000 0.275 41 P C -1.169 176.034 177.300 -0.162 0.000 1.228 41 P CA 0.106 63.050 63.100 -0.259 0.000 0.786 41 P CB 0.459 32.011 31.700 -0.246 0.000 0.927 42 Y N -1.167 119.097 120.300 -0.058 0.000 3.057 42 Y HA -0.150 4.400 4.550 -0.000 0.000 0.192 42 Y C -1.431 174.427 175.900 -0.071 0.000 1.448 42 Y CA -0.320 57.751 58.100 -0.048 0.000 1.065 42 Y CB -2.875 35.567 38.460 -0.029 0.000 1.369 42 Y HN 0.425 nan 8.280 nan 0.000 0.460 43 P HA 0.296 nan 4.420 nan 0.000 0.274 43 P C 0.528 177.839 177.300 0.018 0.000 1.231 43 P CA -0.104 62.896 63.100 -0.167 0.000 0.790 43 P CB 0.874 32.270 31.700 -0.506 0.000 0.951 44 C N -0.277 119.078 119.300 0.090 0.000 2.702 44 C HA 0.514 4.974 4.460 -0.000 0.000 0.411 44 C C 1.664 176.784 174.990 0.216 0.000 1.286 44 C CA 0.560 59.676 59.018 0.164 0.000 1.979 44 C CB -1.128 26.717 27.740 0.175 0.000 2.728 44 C HN 1.017 nan 8.230 nan 0.000 0.652 45 G N 1.655 110.541 108.800 0.143 0.000 2.168 45 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.263 45 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.263 45 G C -0.150 174.814 174.900 0.107 0.000 0.977 45 G CA 0.561 45.730 45.100 0.114 0.000 0.659 45 G HN 0.873 nan 8.290 nan 0.000 0.533 46 K N 0.918 121.389 120.400 0.118 0.000 2.274 46 K HA 0.391 4.711 4.320 -0.000 0.000 0.262 46 K C 0.551 177.203 176.600 0.086 0.000 0.961 46 K CA -0.488 55.857 56.287 0.097 0.000 0.833 46 K CB 1.361 33.920 32.500 0.098 0.000 1.102 46 K HN 0.517 nan 8.250 nan 0.000 0.436 47 Q N 1.106 120.945 119.800 0.066 0.000 2.337 47 Q HA 0.047 4.387 4.340 -0.000 0.000 0.270 47 Q C 0.085 176.129 176.000 0.074 0.000 1.002 47 Q CA 0.210 56.050 55.803 0.061 0.000 0.888 47 Q CB 0.224 28.989 28.738 0.044 0.000 1.222 47 Q HN 0.522 nan 8.270 nan 0.000 0.400 48 T N 0.258 114.868 114.554 0.093 0.000 2.769 48 T HA 0.199 4.549 4.350 -0.000 0.000 0.293 48 T C 0.636 175.386 174.700 0.083 0.000 0.931 48 T CA -0.518 61.658 62.100 0.127 0.000 1.139 48 T CB 0.257 69.229 68.868 0.174 0.000 0.881 48 T HN 0.400 nan 8.240 nan 0.000 0.532 49 L N 1.706 122.967 121.223 0.063 0.000 2.509 49 L HA 0.341 4.680 4.340 -0.000 0.000 0.222 49 L C 1.069 177.963 176.870 0.041 0.000 1.123 49 L CA 0.379 55.242 54.840 0.038 0.000 0.856 49 L CB -0.901 41.169 42.059 0.017 0.000 0.985 49 L HN 0.944 nan 8.230 nan 0.000 0.456 50 E N -2.460 117.778 120.200 0.064 0.000 2.429 50 E HA 0.860 5.210 4.350 -0.000 0.000 0.280 50 E C -0.465 176.222 176.600 0.144 0.000 1.068 50 E CA -0.854 55.587 56.400 0.069 0.000 0.837 50 E CB 1.276 30.994 29.700 0.030 0.000 1.357 50 E HN -0.099 nan 8.360 nan 0.000 0.455 51 R N 0.000 120.582 120.500 0.136 0.000 2.786 51 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 51 R CA 0.000 nan 56.100 nan 0.000 0.921 51 R CB 0.000 nan 30.300 nan 0.000 0.687 51 R HN 0.000 nan 8.270 nan 0.000 0.535