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 1fre_1_A DATA FIRST_RESID 4 DATA SEQUENCE EKCSEHDERL KLYCKDDGTL SCVICRDSLK HASHNFLPI 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.660 176.600 0.099 0.000 1.382 4 E CA 0.000 56.445 56.400 0.075 0.000 0.976 4 E CB 0.000 29.774 29.700 0.123 0.000 0.812 5 K N 0.814 121.278 120.400 0.107 0.000 1.975 5 K HA 0.009 6.563 4.320 3.722 0.000 0.217 5 K C 0.540 177.199 176.600 0.098 0.000 1.037 5 K CA 1.359 57.697 56.287 0.085 0.000 0.971 5 K CB -0.245 32.289 32.500 0.057 0.000 0.749 5 K HN 0.757 nan 8.250 nan 0.000 0.444 6 C N 3.079 122.473 119.300 0.156 0.000 2.598 6 C HA -0.131 6.562 4.460 3.722 0.000 0.177 6 C C 0.185 174.832 174.990 -0.571 0.000 1.472 6 C CA -0.135 58.907 59.018 0.040 0.000 2.307 6 C CB -2.387 25.540 27.740 0.311 0.000 1.512 6 C HN 0.300 nan 8.230 nan 0.000 0.318 7 S N 1.383 116.893 115.700 -0.316 0.000 2.654 7 S HA 0.498 7.201 4.470 3.722 0.000 0.283 7 S C -0.069 174.280 174.600 -0.417 0.000 1.180 7 S CA -0.171 57.846 58.200 -0.305 0.000 1.021 7 S CB 1.179 64.332 63.200 -0.079 0.000 1.018 7 S HN 0.873 nan 8.310 nan 0.000 0.532 8 E N 1.506 121.656 120.200 -0.083 0.000 2.401 8 E HA -0.285 6.299 4.350 3.722 0.000 0.272 8 E C -0.011 176.618 176.600 0.048 0.000 1.895 8 E CA 1.188 57.596 56.400 0.013 0.000 0.997 8 E CB -1.415 28.244 29.700 -0.069 0.000 0.834 8 E HN 1.004 nan 8.360 nan 0.000 0.334 9 H N 0.280 119.262 119.070 -0.147 0.000 1.802 9 H HA 0.174 6.926 4.556 3.659 0.000 0.115 9 H C -0.642 174.682 175.328 -0.007 0.000 1.253 9 H CA 0.473 56.402 56.048 -0.199 0.000 0.500 9 H CB -0.236 29.213 29.762 -0.522 0.000 0.330 9 H HN 0.302 nan 8.280 nan 0.000 0.208 10 D N 0.966 120.936 120.400 -0.717 0.000 2.342 10 D HA 0.289 7.162 4.640 3.722 0.000 0.243 10 D C -0.247 175.947 176.300 -0.177 0.000 1.019 10 D CA -0.453 53.359 54.000 -0.312 0.000 0.864 10 D CB 2.705 43.341 40.800 -0.273 0.000 1.315 10 D HN 0.445 nan 8.370 nan 0.000 0.468 11 E N 1.228 121.384 120.200 -0.075 0.000 2.545 11 E HA 0.081 6.665 4.350 3.722 0.000 0.271 11 E C 0.532 177.123 176.600 -0.015 0.000 1.508 11 E CA 0.238 56.624 56.400 -0.023 0.000 1.774 11 E CB 0.068 29.761 29.700 -0.012 0.000 1.460 11 E HN 0.299 nan 8.360 nan 0.000 0.449 12 R N -0.347 120.141 120.500 -0.021 0.000 2.249 12 R HA 0.018 6.592 4.340 3.722 0.000 0.040 12 R C -1.483 174.825 176.300 0.013 0.000 0.583 12 R CA 0.076 56.179 56.100 0.005 0.000 1.589 12 R CB -0.475 29.822 30.300 -0.005 0.000 0.875 12 R HN 0.138 nan 8.270 nan 0.000 0.553 13 L N 2.813 124.017 121.223 -0.031 0.000 2.275 13 L HA 0.617 7.191 4.340 3.722 0.000 0.288 13 L C -0.464 176.535 176.870 0.214 0.000 1.046 13 L CA -0.032 54.817 54.840 0.014 0.000 0.805 13 L CB 1.366 43.345 42.059 -0.134 0.000 1.193 13 L HN 0.112 nan 8.230 nan 0.000 0.426 14 K N 5.277 125.847 120.400 0.284 0.000 2.550 14 K HA 0.627 7.181 4.320 3.722 0.000 0.252 14 K C -0.930 175.889 176.600 0.366 0.000 0.943 14 K CA -0.483 56.052 56.287 0.415 0.000 0.806 14 K CB 3.278 35.953 32.500 0.291 0.000 1.289 14 K HN 0.431 nan 8.250 nan 0.000 0.435 15 L N 1.505 123.033 121.223 0.508 0.000 2.643 15 L HA 0.505 7.078 4.340 3.722 0.000 0.256 15 L C -1.838 174.811 176.870 -0.368 0.000 0.828 15 L CA -0.719 54.288 54.840 0.279 0.000 1.186 15 L CB 1.513 43.841 42.059 0.448 0.000 1.621 15 L HN 0.735 nan 8.230 nan 0.000 0.368 16 Y N -0.498 118.685 120.300 -1.862 0.000 2.620 16 Y HA 0.442 7.200 4.550 3.680 0.000 0.331 16 Y C -0.625 174.213 175.900 -1.770 0.000 1.173 16 Y CA -0.195 56.462 58.100 -2.404 0.000 1.076 16 Y CB 1.159 39.150 38.460 -0.781 0.000 1.336 16 Y HN 0.737 nan 8.280 nan 0.000 0.459 17 C N 2.720 121.017 119.300 -1.673 0.000 3.234 17 C HA 0.575 7.269 4.460 3.722 0.000 0.144 17 C C -0.432 173.944 174.990 -1.023 0.000 2.613 17 C CA 0.775 59.304 59.018 -0.815 0.000 0.971 17 C CB -0.722 27.106 27.740 0.146 0.000 1.363 17 C HN 1.024 nan 8.230 nan 0.000 0.694 18 K N 1.766 121.933 120.400 -0.388 0.000 1.383 18 K HA -0.122 6.431 4.320 3.722 0.000 0.667 18 K C -0.821 175.713 176.600 -0.111 0.000 2.564 18 K CA 1.443 57.636 56.287 -0.157 0.000 1.862 18 K CB -0.919 31.597 32.500 0.026 0.000 2.791 18 K HN 0.930 nan 8.250 nan 0.000 0.165 19 D N 1.938 122.326 120.400 -0.020 0.000 2.493 19 D HA 0.085 6.959 4.640 3.722 0.000 0.240 19 D C -0.058 176.247 176.300 0.008 0.000 1.142 19 D CA 0.466 54.463 54.000 -0.006 0.000 0.872 19 D CB 0.228 41.035 40.800 0.012 0.000 1.173 19 D HN 0.491 nan 8.370 nan 0.000 0.467 20 D N 0.136 120.537 120.400 0.001 0.000 4.570 20 D HA 0.278 7.152 4.640 3.722 0.000 0.218 20 D C 0.983 177.289 176.300 0.010 0.000 1.436 20 D CA -0.140 53.872 54.000 0.020 0.000 0.881 20 D CB -0.298 40.526 40.800 0.039 0.000 1.344 20 D HN 0.636 nan 8.370 nan 0.000 0.934 21 G N 0.329 109.133 108.800 0.006 0.000 2.900 21 G HA2 -0.317 5.877 3.960 3.722 0.000 0.223 21 G HA3 -0.317 5.877 3.960 3.722 0.000 0.223 21 G C 0.543 175.443 174.900 0.000 0.000 1.293 21 G CA 0.407 45.510 45.100 0.005 0.000 0.792 21 G HN 0.568 nan 8.290 nan 0.000 0.527 22 T N 3.335 117.886 114.554 -0.005 0.000 2.891 22 T HA 0.544 7.128 4.350 3.722 0.000 0.315 22 T C 0.495 175.185 174.700 -0.015 0.000 1.054 22 T CA 0.088 62.184 62.100 -0.007 0.000 0.958 22 T CB 0.683 69.548 68.868 -0.006 0.000 1.008 22 T HN 1.039 nan 8.240 nan 0.000 0.521 23 L N 1.122 122.339 121.223 -0.010 0.000 2.534 23 L HA 0.477 7.050 4.340 3.722 0.000 0.271 23 L C 0.228 177.092 176.870 -0.009 0.000 1.178 23 L CA -0.209 54.624 54.840 -0.011 0.000 0.907 23 L CB -0.373 41.683 42.059 -0.006 0.000 1.164 23 L HN 0.515 nan 8.230 nan 0.000 0.482 24 S N 1.377 117.072 115.700 -0.010 0.000 3.162 24 S HA -0.118 6.586 4.470 3.722 0.000 0.840 24 S C 0.019 174.626 174.600 0.012 0.000 0.985 24 S CA 0.443 58.645 58.200 0.004 0.000 1.295 24 S CB -1.148 62.049 63.200 -0.004 0.000 1.006 24 S HN 1.005 nan 8.310 nan 0.000 0.370 25 C N 1.932 121.260 119.300 0.046 0.000 3.387 25 C HA 0.797 7.491 4.460 3.722 0.000 0.361 25 C C 0.870 175.905 174.990 0.076 0.000 3.137 25 C CA -0.462 58.588 59.018 0.054 0.000 1.405 25 C CB -0.152 27.620 27.740 0.053 0.000 3.576 25 C HN 1.230 nan 8.230 nan 0.000 0.496 26 V N 1.858 121.829 119.914 0.095 0.000 2.644 26 V HA 0.053 6.407 4.120 3.722 0.000 0.303 26 V C 0.606 176.735 176.094 0.059 0.000 1.058 26 V CA 0.547 62.892 62.300 0.075 0.000 1.228 26 V CB -0.405 31.491 31.823 0.121 0.000 0.861 26 V HN 0.619 nan 8.190 nan 0.000 0.484 27 I N 3.398 123.788 120.570 -0.300 0.000 3.646 27 I HA 0.136 6.539 4.170 3.722 0.000 0.301 27 I C 1.077 176.656 176.117 -0.897 0.000 1.276 27 I CA 0.614 61.214 61.300 -1.166 0.000 1.254 27 I CB -0.500 37.144 38.000 -0.594 0.000 1.020 27 I HN 0.974 nan 8.210 nan 0.000 0.473 28 C N -0.000 119.289 119.300 -0.017 0.000 3.884 28 C HA 0.214 6.907 4.460 3.722 0.000 0.367 28 C C 1.518 176.627 174.990 0.199 0.000 2.861 28 C CA -0.459 58.728 59.018 0.282 0.000 1.539 28 C CB -0.922 26.794 27.740 -0.040 0.000 2.744 28 C HN 0.648 nan 8.230 nan 0.000 0.399 29 R N -0.063 120.598 120.500 0.267 0.000 3.840 29 R HA -0.213 6.361 4.340 3.722 0.000 0.464 29 R C 0.222 176.553 176.300 0.051 0.000 0.986 29 R CA 2.038 58.222 56.100 0.142 0.000 1.305 29 R CB -1.145 29.220 30.300 0.108 0.000 1.950 29 R HN 0.662 nan 8.270 nan 0.000 0.526 30 D N -2.002 118.396 120.400 -0.003 0.000 1.847 30 D HA 0.024 6.898 4.640 3.722 0.000 0.433 30 D C -0.696 175.541 176.300 -0.105 0.000 1.046 30 D CA 1.206 55.173 54.000 -0.055 0.000 1.009 30 D CB 0.781 41.534 40.800 -0.078 0.000 1.834 30 D HN 0.274 nan 8.370 nan 0.000 0.542 31 S N 0.049 115.626 115.700 -0.204 0.000 4.064 31 S HA -0.145 6.558 4.470 3.722 0.000 0.405 31 S C -0.969 173.509 174.600 -0.203 0.000 0.923 31 S CA -0.082 57.983 58.200 -0.225 0.000 1.172 31 S CB -2.121 61.009 63.200 -0.117 0.000 0.833 31 S HN 0.150 nan 8.310 nan 0.000 0.528 32 L N 1.775 122.798 121.223 -0.332 0.000 2.305 32 L HA 0.737 7.310 4.340 3.722 0.000 0.284 32 L C 0.995 177.855 176.870 -0.018 0.000 1.013 32 L CA 0.578 55.324 54.840 -0.156 0.000 0.819 32 L CB 1.328 43.300 42.059 -0.145 0.000 1.227 32 L HN 0.629 nan 8.230 nan 0.000 0.417 33 K N 0.649 121.092 120.400 0.072 0.000 3.407 33 K HA -0.268 6.286 4.320 3.722 0.000 0.312 33 K C 0.583 177.364 176.600 0.301 0.000 1.302 33 K CA 1.191 57.569 56.287 0.151 0.000 0.931 33 K CB -0.669 31.908 32.500 0.128 0.000 1.257 33 K HN 0.792 nan 8.250 nan 0.000 0.454 34 H N -2.067 116.992 119.070 -0.017 0.000 2.368 34 H HA 0.421 7.153 4.556 3.627 0.000 0.311 34 H C 1.718 177.042 175.328 -0.007 0.000 1.042 34 H CA 1.514 57.567 56.048 0.008 0.000 1.377 34 H CB -0.127 29.621 29.762 -0.024 0.000 1.473 34 H HN 0.288 nan 8.280 nan 0.000 0.593 35 A N -0.356 122.529 122.820 0.108 0.000 1.277 35 A HA -0.293 6.261 4.320 3.722 0.000 0.310 35 A C 1.498 179.084 177.584 0.004 0.000 1.785 35 A CA 2.141 54.199 52.037 0.034 0.000 1.093 35 A CB -1.894 17.126 19.000 0.032 0.000 1.471 35 A HN 0.444 nan 8.150 nan 0.000 0.723 36 S N -1.905 113.803 115.700 0.013 0.000 3.088 36 S HA 0.321 7.024 4.470 3.722 0.000 0.249 36 S C 0.450 175.038 174.600 -0.019 0.000 0.877 36 S CA 0.876 59.060 58.200 -0.026 0.000 1.184 36 S CB 0.118 63.308 63.200 -0.017 0.000 1.170 36 S HN 1.054 nan 8.310 nan 0.000 0.603 37 H N 3.047 122.070 119.070 -0.078 0.000 2.894 37 H HA 0.129 6.899 4.556 3.691 0.000 0.299 37 H C 0.591 175.880 175.328 -0.065 0.000 1.022 37 H CA 2.633 58.626 56.048 -0.091 0.000 1.061 37 H CB 0.160 29.823 29.762 -0.164 0.000 1.519 37 H HN 0.330 nan 8.280 nan 0.000 0.783 38 N N -1.467 116.805 118.700 -0.712 0.000 4.455 38 N HA 0.211 7.185 4.740 3.722 0.000 0.204 38 N C -2.043 173.466 175.510 -0.003 0.000 1.182 38 N CA 0.157 52.947 53.050 -0.433 0.000 0.916 38 N CB 0.828 38.951 38.487 -0.606 0.000 1.543 38 N HN 0.394 nan 8.380 nan 0.000 0.536 39 F N 0.084 120.005 119.950 -0.049 0.000 2.703 39 F HA 0.649 5.316 4.527 0.232 0.000 0.308 39 F C -2.230 173.663 175.800 0.156 0.000 1.126 39 F CA -1.118 56.932 58.000 0.084 0.000 0.959 39 F CB 0.475 39.584 39.000 0.182 0.000 1.297 39 F HN 0.224 nan 8.300 nan 0.000 0.441 40 L N 2.812 124.115 121.223 0.132 0.000 2.323 40 L HA 0.667 7.241 4.340 3.722 0.000 0.265 40 L C -2.643 174.182 176.870 -0.075 0.000 1.012 40 L CA -1.992 52.864 54.840 0.027 0.000 0.820 40 L CB 2.974 45.034 42.059 0.002 0.000 1.334 40 L HN 0.453 nan 8.230 nan 0.000 0.427 41 P HA 0.268 nan 4.420 nan 0.000 0.290 41 P C -0.074 177.103 177.300 -0.204 0.000 1.276 41 P CA -0.462 62.449 63.100 -0.315 0.000 0.808 41 P CB 0.883 32.097 31.700 -0.810 0.000 0.966 42 I N 0.000 120.508 120.570 -0.104 0.000 2.984 42 I HA 0.000 6.403 4.170 3.722 0.000 0.288 42 I CA 0.000 61.259 61.300 -0.068 0.000 1.566 42 I CB 0.000 37.984 38.000 -0.027 0.000 1.214 42 I HN 0.000 nan 8.210 nan 0.000 0.494