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 1k7b_12_A DATA FIRST_RESID 10 DATA SEQUENCE ScPPGQFRcS EPPGAHGEcY PQDWLcDGHP DcDDGRDEWG cG 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 10 S HA 0.000 4.493 4.470 0.038 0.000 0.327 10 S C 0.000 174.612 174.600 0.019 0.000 1.055 10 S CA 0.000 58.227 58.200 0.044 0.000 1.107 10 S CB 0.000 63.227 63.200 0.045 0.000 0.593 11 c N 3.700 122.300 118.600 0.000 0.000 3.922 11 c HA 0.450 4.993 4.570 -0.045 0.000 0.322 11 c C -2.591 171.476 174.090 -0.038 0.000 4.831 11 c CA -1.997 54.311 56.329 -0.035 0.000 1.558 11 c CB 0.048 42.525 42.510 -0.055 0.000 5.557 11 c HN 0.504 8.741 8.230 0.012 0.000 0.519 12 P HA 0.252 4.650 4.420 -0.036 0.000 0.270 12 P C -2.280 175.007 177.300 -0.021 0.000 1.227 12 P CA -1.037 62.039 63.100 -0.040 0.000 0.788 12 P CB -0.718 30.950 31.700 -0.052 0.000 0.926 13 P HA -0.069 4.357 4.420 0.009 0.000 0.271 13 P C 0.921 178.221 177.300 0.001 0.000 1.218 13 P CA 0.277 63.376 63.100 -0.001 0.000 0.780 13 P CB 0.444 32.142 31.700 -0.002 0.000 0.901 14 G N 0.926 109.738 108.800 0.020 0.000 2.168 14 G HA2 -0.347 3.640 3.960 0.045 0.000 0.257 14 G HA3 -0.347 3.622 3.960 0.015 0.000 0.257 14 G C -1.190 173.738 174.900 0.046 0.000 0.997 14 G CA 0.466 45.585 45.100 0.031 0.000 0.708 14 G HN 0.416 8.721 8.290 0.025 0.000 0.520 15 Q N -0.949 118.883 119.800 0.053 0.000 2.304 15 Q HA 0.875 5.414 4.340 0.056 -0.166 0.270 15 Q C -2.010 174.058 176.000 0.115 0.000 1.035 15 Q CA -1.262 54.562 55.803 0.036 0.000 0.781 15 Q CB 3.801 32.492 28.738 -0.079 0.000 1.261 15 Q HN -0.816 7.449 8.270 0.049 0.035 0.444 16 F N 0.729 120.670 119.950 -0.014 0.000 2.618 16 F HA 0.472 4.999 4.527 0.001 0.000 0.332 16 F C -2.657 173.166 175.800 0.039 0.000 1.061 16 F CA -2.209 55.799 58.000 0.012 0.000 0.974 16 F CB 2.959 41.975 39.000 0.026 0.000 1.310 16 F HN 0.756 9.138 8.300 0.137 0.000 0.491 17 R N -2.007 118.394 120.500 -0.164 0.000 2.532 17 R HA 0.347 4.482 4.340 -0.342 0.000 0.295 17 R C -1.422 174.853 176.300 -0.041 0.000 0.968 17 R CA -1.094 54.887 56.100 -0.199 0.000 0.916 17 R CB 1.877 32.136 30.300 -0.069 0.000 1.124 17 R HN 0.037 8.381 8.270 0.123 0.000 0.463 18 c N 2.586 121.163 118.600 -0.038 0.000 5.277 18 c HA 0.157 4.857 4.570 0.217 0.000 0.288 18 c C 0.706 174.822 174.090 0.043 0.000 1.336 18 c CA -0.036 56.333 56.329 0.066 0.000 1.801 18 c CB 0.144 42.669 42.510 0.025 0.000 2.096 18 c HN 0.522 8.736 8.230 -0.027 0.000 0.493 19 S N 0.032 115.743 115.700 0.019 0.000 2.624 19 S HA -0.008 4.455 4.470 -0.011 0.000 0.246 19 S C -1.187 173.419 174.600 0.009 0.000 1.072 19 S CA 0.214 58.411 58.200 -0.004 0.000 1.045 19 S CB -0.538 62.644 63.200 -0.030 0.000 0.851 19 S HN 0.241 8.576 8.310 0.042 0.000 0.480 20 E N 1.206 121.413 120.200 0.012 0.000 2.274 20 E HA 0.303 4.652 4.350 -0.000 0.000 0.269 20 E C -2.485 174.115 176.600 -0.001 0.000 0.891 20 E CA -3.104 53.297 56.400 0.001 0.000 0.784 20 E CB 2.159 31.855 29.700 -0.006 0.000 1.225 20 E HN -0.422 7.854 8.360 0.019 0.095 0.412 21 P HA 0.272 4.699 4.420 0.013 0.000 0.274 21 P C -1.896 175.386 177.300 -0.030 0.000 1.256 21 P CA -1.231 61.866 63.100 -0.005 0.000 0.795 21 P CB -0.316 31.381 31.700 -0.004 0.000 1.038 22 P HA -0.205 4.178 4.420 -0.062 0.000 0.271 22 P C 0.485 177.713 177.300 -0.120 0.000 1.244 22 P CA 0.237 63.306 63.100 -0.052 0.000 0.793 22 P CB 0.143 31.846 31.700 0.004 0.000 0.984 23 G N -1.445 107.214 108.800 -0.234 0.000 2.245 23 G HA2 -0.336 3.420 3.960 -0.340 0.000 0.264 23 G HA3 -0.336 3.522 3.960 -0.170 0.000 0.264 23 G C -0.973 173.684 174.900 -0.405 0.000 0.985 23 G CA -0.164 44.752 45.100 -0.307 0.000 0.625 23 G HN 0.339 8.484 8.290 -0.241 0.000 0.536 24 A N 0.305 122.914 122.820 -0.350 0.000 2.978 24 A HA 0.391 4.553 4.320 -0.263 0.000 0.341 24 A C -0.349 177.121 177.584 -0.191 0.000 1.105 24 A CA -1.038 50.849 52.037 -0.250 0.000 0.819 24 A CB 0.369 19.297 19.000 -0.120 0.000 1.080 24 A HN -0.661 7.201 8.150 -0.271 0.125 0.476 25 H N 2.962 122.016 119.070 -0.028 0.000 2.390 25 H HA -0.371 4.165 4.556 -0.033 0.000 0.298 25 H C 1.728 177.020 175.328 -0.059 0.000 1.106 25 H CA 2.867 58.892 56.048 -0.039 0.000 1.297 25 H CB 0.257 29.996 29.762 -0.038 0.000 1.375 25 H HN 0.419 8.298 8.280 -0.667 0.000 0.509 26 G N -1.590 107.236 108.800 0.044 0.000 2.578 26 G HA2 -0.381 3.563 3.960 -0.025 0.000 0.275 26 G HA3 -0.381 3.554 3.960 -0.042 0.000 0.275 26 G C -1.034 173.821 174.900 -0.075 0.000 1.271 26 G CA 0.207 45.291 45.100 -0.026 0.000 0.941 26 G HN -0.198 8.102 8.290 0.058 0.025 0.564 27 E N 1.531 121.640 120.200 -0.152 0.000 2.255 27 E HA 0.265 4.474 4.350 -0.235 0.000 0.256 27 E C -0.541 175.766 176.600 -0.487 0.000 0.887 27 E CA -1.354 54.883 56.400 -0.272 0.000 0.782 27 E CB 1.093 30.640 29.700 -0.255 0.000 1.214 27 E HN -0.020 8.257 8.360 -0.139 0.000 0.417 28 c N 5.235 123.554 118.600 -0.468 0.000 2.711 28 c HA 0.103 4.449 4.570 -0.483 -0.066 0.306 28 c C -0.133 173.422 174.090 -0.892 0.000 1.479 28 c CA -0.278 55.723 56.329 -0.547 0.000 2.271 28 c CB 0.049 42.367 42.510 -0.321 0.000 2.155 28 c HN 0.655 8.688 8.230 -0.329 0.000 0.674 29 Y N -2.546 117.456 120.300 -0.497 0.000 2.588 29 Y HA 0.306 4.533 4.550 -0.539 0.000 0.343 29 Y C -2.906 172.713 175.900 -0.468 0.000 1.065 29 Y CA -2.309 55.469 58.100 -0.536 0.000 1.038 29 Y CB 1.981 40.184 38.460 -0.427 0.000 1.297 29 Y HN 0.712 8.664 8.280 -0.546 0.000 0.467 30 P HA 0.130 4.632 4.420 -0.124 -0.157 0.269 30 P C 0.144 177.546 177.300 0.171 0.000 1.209 30 P CA -0.122 62.847 63.100 -0.217 0.000 0.776 30 P CB 0.502 31.926 31.700 -0.460 0.000 0.876 31 Q N 0.427 120.373 119.800 0.243 0.000 2.482 31 Q HA -0.270 4.270 4.340 0.333 0.000 0.209 31 Q C 1.466 177.563 176.000 0.161 0.000 0.961 31 Q CA 1.886 57.831 55.803 0.237 0.000 0.945 31 Q CB -0.549 28.259 28.738 0.117 0.000 1.012 31 Q HN 0.613 8.858 8.270 0.131 0.103 0.515 32 D N 0.858 121.355 120.400 0.162 0.000 2.144 32 D HA -0.223 4.523 4.640 0.177 0.000 0.199 32 D C -0.108 176.452 176.300 0.434 0.000 0.984 32 D CA 3.021 57.163 54.000 0.236 0.000 0.834 32 D CB 0.096 41.026 40.800 0.216 0.000 0.955 32 D HN 0.198 8.555 8.370 0.096 0.071 0.465 33 W N -4.241 117.165 121.300 0.176 0.000 3.040 33 W HA 0.012 4.757 4.660 0.142 0.000 0.444 33 W C -0.977 175.695 176.519 0.256 0.000 0.793 33 W CA -2.049 55.414 57.345 0.197 0.000 2.104 33 W CB -1.835 27.735 29.460 0.184 0.000 1.060 33 W HN -0.624 7.633 8.180 0.381 0.151 0.842 34 L N -0.980 120.408 121.223 0.275 0.000 2.427 34 L HA 0.115 4.579 4.340 -0.027 -0.140 0.264 34 L C -0.374 176.504 176.870 0.014 0.000 0.989 34 L CA -0.638 54.194 54.840 -0.012 0.000 0.865 34 L CB 1.406 43.258 42.059 -0.344 0.000 1.209 34 L HN -0.669 7.588 8.230 0.275 0.138 0.430 35 c N 7.662 126.277 118.600 0.025 0.000 3.442 35 c HA -0.297 4.469 4.570 0.044 -0.170 0.288 35 c C -0.294 173.840 174.090 0.072 0.000 1.238 35 c CA 0.689 57.043 56.329 0.042 0.000 2.320 35 c CB -1.973 40.550 42.510 0.022 0.000 1.459 35 c HN 0.514 8.646 8.230 0.017 0.108 0.544 36 D N 3.837 124.295 120.400 0.097 0.000 2.347 36 D HA -0.023 4.685 4.640 0.113 0.000 0.213 36 D C 1.434 177.783 176.300 0.082 0.000 0.985 36 D CA 0.652 54.717 54.000 0.108 0.000 0.879 36 D CB 1.089 41.966 40.800 0.128 0.000 0.919 36 D HN -0.073 8.526 8.370 0.087 -0.177 0.526 37 G N -2.118 106.724 108.800 0.070 0.000 2.157 37 G HA2 -0.381 3.655 3.960 0.051 0.000 0.248 37 G HA3 -0.381 3.615 3.960 0.060 0.000 0.248 37 G C -1.289 173.662 174.900 0.086 0.000 0.979 37 G CA 0.149 45.287 45.100 0.064 0.000 0.650 37 G HN 0.097 8.718 8.290 0.062 -0.294 0.529 38 H N 0.692 119.745 119.070 -0.028 0.000 3.017 38 H HA 0.313 4.843 4.556 -0.043 0.000 0.340 38 H C -2.900 172.385 175.328 -0.070 0.000 1.014 38 H CA -2.733 53.277 56.048 -0.062 0.000 1.341 38 H CB 1.900 31.593 29.762 -0.115 0.000 1.739 38 H HN -0.651 7.739 8.280 0.082 -0.061 0.506 39 P HA 0.017 4.545 4.420 -0.261 -0.264 0.274 39 P C -1.413 175.507 177.300 -0.634 0.000 1.231 39 P CA -0.263 62.566 63.100 -0.453 0.000 0.790 39 P CB 0.841 32.390 31.700 -0.251 0.000 0.951 40 D N -0.678 119.516 120.400 -0.344 0.000 2.475 40 D HA 0.072 4.541 4.640 -0.286 0.000 0.306 40 D C 1.320 177.437 176.300 -0.305 0.000 1.304 40 D CA 0.835 54.658 54.000 -0.295 0.000 0.862 40 D CB 1.512 42.160 40.800 -0.253 0.000 1.306 40 D HN 0.271 9.033 8.370 -0.245 -0.539 0.494 41 c N 1.027 119.472 118.600 -0.258 0.000 2.546 41 c HA 0.003 4.377 4.570 -0.327 0.000 0.275 41 c C -0.351 173.621 174.090 -0.196 0.000 1.393 41 c CA 0.565 56.743 56.329 -0.253 0.000 1.703 41 c CB -2.491 39.882 42.510 -0.227 0.000 1.710 41 c HN -0.269 8.005 8.230 -0.241 -0.189 0.581 42 D N -0.905 119.396 120.400 -0.165 0.000 3.041 42 D HA -0.320 4.273 4.640 -0.079 0.000 0.214 42 D C -0.845 175.413 176.300 -0.070 0.000 1.153 42 D CA 2.213 56.162 54.000 -0.086 0.000 0.972 42 D CB -0.150 40.631 40.800 -0.031 0.000 1.126 42 D HN -0.283 7.812 8.370 -0.209 0.150 0.400 43 D N -4.163 116.162 120.400 -0.125 0.000 2.520 43 D HA 0.102 4.746 4.640 0.006 0.000 0.223 43 D C 0.095 176.312 176.300 -0.139 0.000 1.186 43 D CA -0.126 53.814 54.000 -0.101 0.000 0.821 43 D CB 0.083 40.791 40.800 -0.153 0.000 1.072 43 D HN -0.162 7.920 8.370 -0.182 0.178 0.518 44 G N -0.876 107.787 108.800 -0.229 0.000 2.168 44 G HA2 -0.335 3.629 3.960 -0.229 0.000 0.257 44 G HA3 -0.335 3.612 3.960 -0.022 0.000 0.257 44 G C 0.171 174.670 174.900 -0.670 0.000 0.997 44 G CA 0.754 45.712 45.100 -0.238 0.000 0.708 44 G HN -0.124 8.093 8.290 -0.215 -0.056 0.520 45 R N -1.239 118.578 120.500 -1.138 0.000 2.328 45 R HA -0.030 2.659 4.340 -2.751 0.000 0.200 45 R C -0.648 175.309 176.300 -0.572 0.000 0.983 45 R CA 1.012 56.158 56.100 -1.590 0.000 1.062 45 R CB -0.927 28.433 30.300 -1.567 0.000 0.956 45 R HN 0.264 8.092 8.270 -0.702 0.021 0.479 46 D N -3.083 117.143 120.400 -0.291 0.000 2.234 46 D HA -0.179 4.424 4.640 -0.061 0.000 0.205 46 D C 0.973 177.234 176.300 -0.066 0.000 0.962 46 D CA 2.240 56.205 54.000 -0.058 0.000 0.855 46 D CB -0.527 40.360 40.800 0.146 0.000 0.951 46 D HN 0.079 8.149 8.370 -0.326 0.105 0.500 47 E N -0.223 119.944 120.200 -0.055 0.000 2.158 47 E HA -0.021 4.358 4.350 0.048 0.000 0.191 47 E C 0.708 177.421 176.600 0.188 0.000 0.982 47 E CA 1.471 57.916 56.400 0.075 0.000 0.823 47 E CB 0.375 30.151 29.700 0.127 0.000 0.766 47 E HN -0.359 7.798 8.360 -0.153 0.111 0.468 48 W N 0.602 121.889 121.300 -0.021 0.000 2.591 48 W HA -0.125 4.524 4.660 -0.019 0.000 0.330 48 W C 1.206 177.711 176.519 -0.024 0.000 1.435 48 W CA 0.317 57.651 57.345 -0.019 0.000 1.350 48 W CB -1.828 27.626 29.460 -0.010 0.000 1.434 48 W HN -0.641 7.551 8.180 0.072 0.031 0.553 49 G N 4.194 113.106 108.800 0.186 0.000 2.184 49 G HA2 -0.462 3.536 3.960 0.063 0.000 0.264 49 G HA3 -0.462 3.555 3.960 0.094 0.000 0.264 49 G C -0.276 174.657 174.900 0.056 0.000 0.975 49 G CA 0.101 45.256 45.100 0.093 0.000 0.642 49 G HN 0.301 8.700 8.290 0.182 0.000 0.536 50 c N -0.487 118.145 118.600 0.054 0.000 4.104 50 c HA -0.467 4.107 4.570 0.007 0.000 0.295 50 c C -0.014 174.071 174.090 -0.008 0.000 1.491 50 c CA 0.521 56.861 56.329 0.018 0.000 2.053 50 c CB -2.695 39.831 42.510 0.027 0.000 1.287 50 c HN -0.065 8.051 8.230 0.086 0.166 0.771 51 G N 0.000 108.791 108.800 -0.014 0.000 5.446 51 G HA2 0.000 nan 3.960 nan 0.000 0.244 51 G HA3 0.000 3.950 3.960 -0.016 0.000 0.244 51 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 51 G HN 0.000 8.229 8.290 0.003 0.062 0.925