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 2fkw_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATLTAEQSEE LHKYVIDGTR VFLGLALVAH FLAFSATPWL H 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 T N 0.988 115.537 114.554 -0.007 0.000 2.937 2 T HA 0.446 4.794 4.350 -0.003 0.000 0.316 2 T C 0.100 174.796 174.700 -0.007 0.000 1.079 2 T CA 0.678 62.773 62.100 -0.008 0.000 1.131 2 T CB -0.450 68.412 68.868 -0.009 0.000 1.000 2 T HN 0.418 nan 8.240 nan 0.000 0.549 3 L N 2.259 123.478 121.223 -0.007 0.000 2.313 3 L HA 0.496 4.835 4.340 -0.003 0.000 0.268 3 L C 1.150 178.017 176.870 -0.005 0.000 1.010 3 L CA -1.255 53.582 54.840 -0.005 0.000 0.814 3 L CB 1.701 43.759 42.059 -0.001 0.000 1.304 3 L HN 0.695 nan 8.230 nan 0.000 0.441 4 T N -1.724 112.829 114.554 -0.002 0.000 2.856 4 T HA 0.187 4.536 4.350 -0.003 0.000 0.306 4 T C 1.265 175.965 174.700 0.000 0.000 1.062 4 T CA -0.004 62.096 62.100 -0.001 0.000 1.083 4 T CB 1.169 70.038 68.868 0.002 0.000 0.984 4 T HN 0.690 nan 8.240 nan 0.000 0.542 5 A N 1.422 124.241 122.820 -0.001 0.000 1.896 5 A HA -0.249 4.069 4.320 -0.003 0.000 0.220 5 A C 2.334 179.923 177.584 0.008 0.000 1.206 5 A CA 2.325 54.362 52.037 -0.001 0.000 0.647 5 A CB -1.186 17.814 19.000 -0.000 0.000 0.828 5 A HN 1.076 nan 8.150 nan 0.000 0.455 6 E N -0.709 119.498 120.200 0.012 0.000 2.112 6 E HA -0.206 4.143 4.350 -0.003 0.000 0.190 6 E C 1.980 178.597 176.600 0.029 0.000 0.979 6 E CA 1.054 57.466 56.400 0.020 0.000 0.814 6 E CB -0.410 29.300 29.700 0.017 0.000 0.762 6 E HN 0.767 nan 8.360 nan 0.000 0.460 7 Q N 0.778 120.591 119.800 0.023 0.000 2.119 7 Q HA -0.122 4.216 4.340 -0.003 0.000 0.201 7 Q C 2.360 178.381 176.000 0.036 0.000 0.972 7 Q CA 1.577 57.396 55.803 0.026 0.000 0.847 7 Q CB -0.098 28.648 28.738 0.013 0.000 0.903 7 Q HN 0.277 nan 8.270 nan 0.000 0.433 8 S N 0.464 116.180 115.700 0.026 0.000 2.356 8 S HA -0.176 4.292 4.470 -0.003 0.000 0.223 8 S C 1.790 176.426 174.600 0.060 0.000 1.032 8 S CA 1.022 59.237 58.200 0.026 0.000 1.005 8 S CB -0.023 63.173 63.200 -0.007 0.000 0.867 8 S HN 0.270 nan 8.310 nan 0.000 0.449 9 E N 0.911 121.144 120.200 0.056 0.000 2.077 9 E HA -0.140 4.209 4.350 -0.003 0.000 0.193 9 E C 2.070 178.742 176.600 0.121 0.000 0.989 9 E CA 1.150 57.603 56.400 0.087 0.000 0.800 9 E CB -0.444 29.290 29.700 0.057 0.000 0.746 9 E HN 0.677 nan 8.360 nan 0.000 0.452 10 E N 0.611 120.874 120.200 0.105 0.000 2.058 10 E HA -0.202 4.147 4.350 -0.003 0.000 0.194 10 E C 2.083 178.815 176.600 0.219 0.000 0.997 10 E CA 1.036 57.521 56.400 0.142 0.000 0.801 10 E CB -0.137 29.630 29.700 0.112 0.000 0.746 10 E HN 0.047 nan 8.360 nan 0.000 0.450 11 L N 0.027 121.352 121.223 0.169 0.000 2.056 11 L HA -0.134 4.205 4.340 -0.003 0.000 0.207 11 L C 2.132 179.153 176.870 0.251 0.000 1.078 11 L CA 1.918 56.863 54.840 0.175 0.000 0.749 11 L CB -0.488 41.624 42.059 0.088 0.000 0.901 11 L HN 0.137 nan 8.230 nan 0.000 0.433 12 H N -0.101 119.028 119.070 0.098 0.000 2.456 12 H HA -0.099 4.455 4.556 -0.002 0.000 0.296 12 H C 2.025 177.404 175.328 0.084 0.000 1.079 12 H CA 1.350 57.444 56.048 0.076 0.000 1.322 12 H CB 0.155 29.943 29.762 0.043 0.000 1.388 12 H HN 0.200 nan 8.280 nan 0.000 0.538 13 K N -0.186 120.281 120.400 0.110 0.000 2.074 13 K HA -0.193 4.126 4.320 -0.003 0.000 0.209 13 K C 2.004 178.553 176.600 -0.085 0.000 1.048 13 K CA 1.448 57.727 56.287 -0.013 0.000 0.926 13 K CB -0.684 31.806 32.500 -0.016 0.000 0.713 13 K HN 0.449 nan 8.250 nan 0.000 0.444 14 Y N 0.703 120.982 120.300 -0.035 0.000 2.242 14 Y HA -0.165 4.383 4.550 -0.003 0.000 0.291 14 Y C 2.450 178.312 175.900 -0.064 0.000 1.137 14 Y CA 0.694 58.775 58.100 -0.032 0.000 1.181 14 Y CB -0.454 38.002 38.460 -0.008 0.000 0.989 14 Y HN -0.228 nan 8.280 nan 0.000 0.527 15 V N -0.394 119.541 119.914 0.035 0.000 2.358 15 V HA -0.273 3.845 4.120 -0.003 0.000 0.246 15 V C 2.197 178.196 176.094 -0.158 0.000 1.047 15 V CA 1.222 63.479 62.300 -0.071 0.000 1.035 15 V CB -0.554 31.193 31.823 -0.128 0.000 0.658 15 V HN 0.309 nan 8.190 nan 0.000 0.452 16 I N 0.467 120.877 120.570 -0.267 0.000 2.163 16 I HA -0.220 3.948 4.170 -0.003 0.000 0.243 16 I C 2.241 178.299 176.117 -0.098 0.000 1.085 16 I CA 1.840 63.022 61.300 -0.196 0.000 1.347 16 I CB -1.274 36.611 38.000 -0.192 0.000 1.044 16 I HN 0.338 nan 8.210 nan 0.000 0.408 17 D N 0.566 120.909 120.400 -0.094 0.000 2.144 17 D HA -0.080 4.559 4.640 -0.003 0.000 0.200 17 D C 2.287 178.575 176.300 -0.019 0.000 0.978 17 D CA 1.299 55.257 54.000 -0.069 0.000 0.833 17 D CB -0.387 40.338 40.800 -0.125 0.000 0.961 17 D HN 0.347 nan 8.370 nan 0.000 0.470 18 G N -0.357 108.445 108.800 0.003 0.000 2.422 18 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.218 18 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.218 18 G C 1.676 176.618 174.900 0.069 0.000 1.146 18 G CA 1.394 46.524 45.100 0.049 0.000 0.769 18 G HN 0.229 nan 8.290 nan 0.000 0.547 19 T N 0.531 115.100 114.554 0.024 0.000 2.746 19 T HA -0.081 4.267 4.350 -0.003 0.000 0.267 19 T C 2.491 177.248 174.700 0.096 0.000 1.039 19 T CA 1.200 63.323 62.100 0.039 0.000 1.142 19 T CB -0.122 68.733 68.868 -0.021 0.000 0.866 19 T HN 0.237 nan 8.240 nan 0.000 0.444 20 R N 0.314 120.843 120.500 0.049 0.000 2.081 20 R HA -0.035 4.303 4.340 -0.003 0.000 0.235 20 R C 2.524 178.864 176.300 0.067 0.000 1.131 20 R CA 0.911 57.039 56.100 0.046 0.000 0.960 20 R CB -0.720 29.586 30.300 0.009 0.000 0.856 20 R HN 0.213 nan 8.270 nan 0.000 0.436 21 V N 0.512 120.468 119.914 0.069 0.000 2.287 21 V HA -0.282 3.837 4.120 -0.003 0.000 0.248 21 V C 1.901 178.048 176.094 0.090 0.000 1.053 21 V CA 1.944 64.283 62.300 0.065 0.000 1.027 21 V CB -0.546 31.316 31.823 0.064 0.000 0.646 21 V HN 0.246 nan 8.190 nan 0.000 0.447 22 F N -0.028 119.929 119.950 0.012 0.000 2.095 22 F HA -0.234 4.292 4.527 -0.002 0.000 0.298 22 F C 2.145 177.964 175.800 0.031 0.000 1.104 22 F CA 1.886 59.900 58.000 0.022 0.000 1.232 22 F CB -0.235 38.777 39.000 0.019 0.000 0.987 22 F HN 0.109 nan 8.300 nan 0.000 0.475 23 L N 0.724 122.104 121.223 0.262 0.000 1.971 23 L HA -0.093 4.245 4.340 -0.003 0.000 0.215 23 L C 2.547 179.456 176.870 0.064 0.000 1.072 23 L CA 2.373 57.307 54.840 0.158 0.000 0.758 23 L CB -1.670 40.455 42.059 0.109 0.000 0.889 23 L HN 0.221 nan 8.230 nan 0.000 0.433 24 G N -0.466 108.358 108.800 0.040 0.000 2.491 24 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.218 24 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.218 24 G C 1.624 176.522 174.900 -0.003 0.000 1.180 24 G CA 1.282 46.392 45.100 0.017 0.000 0.774 24 G HN 0.470 nan 8.290 nan 0.000 0.562 25 L N 0.735 121.926 121.223 -0.053 0.000 2.131 25 L HA -0.052 4.286 4.340 -0.003 0.000 0.210 25 L C 3.381 180.202 176.870 -0.083 0.000 1.092 25 L CA 0.965 55.749 54.840 -0.093 0.000 0.759 25 L CB -0.406 41.547 42.059 -0.177 0.000 0.903 25 L HN 0.315 nan 8.230 nan 0.000 0.435 26 A N 0.120 122.886 122.820 -0.091 0.000 1.930 26 A HA -0.120 4.198 4.320 -0.003 0.000 0.217 26 A C 2.271 180.007 177.584 0.254 0.000 1.175 26 A CA 1.250 53.324 52.037 0.061 0.000 0.627 26 A CB -0.577 18.493 19.000 0.116 0.000 0.815 26 A HN 0.339 nan 8.150 nan 0.000 0.443 27 L N -0.697 120.616 121.223 0.150 0.000 2.046 27 L HA -0.154 4.185 4.340 -0.003 0.000 0.208 27 L C 2.536 179.535 176.870 0.215 0.000 1.077 27 L CA 1.028 55.972 54.840 0.173 0.000 0.747 27 L CB -0.540 41.574 42.059 0.092 0.000 0.896 27 L HN 0.236 nan 8.230 nan 0.000 0.432 28 V N 0.063 120.060 119.914 0.138 0.000 2.343 28 V HA -0.316 3.803 4.120 -0.003 0.000 0.247 28 V C 2.734 178.939 176.094 0.186 0.000 1.051 28 V CA 1.882 64.269 62.300 0.145 0.000 1.036 28 V CB -0.816 31.045 31.823 0.064 0.000 0.654 28 V HN 0.495 nan 8.190 nan 0.000 0.451 29 A N -0.917 121.974 122.820 0.119 0.000 1.902 29 A HA -0.260 4.059 4.320 -0.003 0.000 0.217 29 A C 1.981 179.597 177.584 0.054 0.000 1.181 29 A CA 2.144 54.209 52.037 0.047 0.000 0.623 29 A CB -0.770 18.196 19.000 -0.057 0.000 0.818 29 A HN 0.692 nan 8.150 nan 0.000 0.443 30 H N -2.413 116.749 119.070 0.154 0.000 2.389 30 H HA -0.013 4.542 4.556 -0.002 0.000 0.299 30 H C 1.677 177.212 175.328 0.345 0.000 1.081 30 H CA 1.765 57.959 56.048 0.245 0.000 1.345 30 H CB -0.270 29.631 29.762 0.231 0.000 1.393 30 H HN 0.570 nan 8.280 nan 0.000 0.520 31 F N 0.736 120.863 119.950 0.295 0.000 2.134 31 F HA -0.160 4.366 4.527 -0.002 0.000 0.299 31 F C 1.861 177.819 175.800 0.264 0.000 1.097 31 F CA 1.061 59.220 58.000 0.265 0.000 1.264 31 F CB -0.289 38.808 39.000 0.163 0.000 1.001 31 F HN 0.036 nan 8.300 nan 0.000 0.479 32 L N -0.216 121.205 121.223 0.330 0.000 2.042 32 L HA -0.251 4.088 4.340 -0.003 0.000 0.210 32 L C 2.737 179.661 176.870 0.090 0.000 1.076 32 L CA 1.279 56.233 54.840 0.190 0.000 0.749 32 L CB -1.172 40.973 42.059 0.144 0.000 0.893 32 L HN 0.248 nan 8.230 nan 0.000 0.432 33 A N -0.509 122.394 122.820 0.139 0.000 1.929 33 A HA -0.220 4.099 4.320 -0.003 0.000 0.216 33 A C 2.130 179.891 177.584 0.294 0.000 1.176 33 A CA 1.059 53.195 52.037 0.165 0.000 0.628 33 A CB -0.670 18.396 19.000 0.109 0.000 0.816 33 A HN 0.396 nan 8.150 nan 0.000 0.444 34 F N 1.958 121.999 119.950 0.152 0.000 2.102 34 F HA -0.173 4.355 4.527 0.001 0.000 0.298 34 F C 2.457 178.094 175.800 -0.271 0.000 1.105 34 F CA 1.959 59.864 58.000 -0.159 0.000 1.239 34 F CB -0.441 38.289 39.000 -0.451 0.000 0.991 34 F HN 0.219 nan 8.300 nan 0.000 0.474 35 S N 0.428 115.848 115.700 -0.468 0.000 2.368 35 S HA -0.030 4.438 4.470 -0.003 0.000 0.224 35 S C 2.052 176.492 174.600 -0.267 0.000 1.029 35 S CA 0.954 58.881 58.200 -0.456 0.000 0.988 35 S CB -0.816 62.245 63.200 -0.231 0.000 0.838 35 S HN 0.481 nan 8.310 nan 0.000 0.462 36 A N 0.328 123.065 122.820 -0.137 0.000 2.308 36 A HA 0.424 4.742 4.320 -0.003 0.000 0.217 36 A C 0.868 178.411 177.584 -0.067 0.000 1.216 36 A CA 0.129 52.121 52.037 -0.075 0.000 0.864 36 A CB 0.246 19.230 19.000 -0.025 0.000 0.902 36 A HN 0.332 nan 8.150 nan 0.000 0.499 37 T N -0.563 113.946 114.554 -0.074 0.000 2.907 37 T HA 0.482 4.831 4.350 -0.003 0.000 0.292 37 T C -2.364 172.299 174.700 -0.061 0.000 1.043 37 T CA -1.007 61.080 62.100 -0.022 0.000 1.003 37 T CB 1.804 70.717 68.868 0.075 0.000 1.084 37 T HN -0.090 nan 8.240 nan 0.000 0.483 38 P HA 0.043 nan 4.420 nan 0.000 0.234 38 P C -0.248 176.967 177.300 -0.142 0.000 1.167 38 P CA 0.004 63.033 63.100 -0.119 0.000 0.763 38 P CB -0.002 31.636 31.700 -0.103 0.000 0.835 39 W N 1.774 122.966 121.300 -0.180 0.000 2.264 39 W HA 0.093 4.750 4.660 -0.005 0.000 0.331 39 W C 0.591 177.081 176.519 -0.049 0.000 1.364 39 W CA -0.045 57.234 57.345 -0.111 0.000 1.253 39 W CB -0.138 29.309 29.460 -0.021 0.000 1.215 39 W HN -0.043 nan 8.180 nan 0.000 0.561 40 L N 4.926 125.942 121.223 -0.346 0.000 4.625 40 L HA -0.433 3.905 4.340 -0.003 0.000 0.428 40 L C 0.459 177.346 176.870 0.028 0.000 1.129 40 L CA 0.973 55.700 54.840 -0.187 0.000 0.978 40 L CB -2.836 38.969 42.059 -0.423 0.000 2.043 40 L HN 0.867 nan 8.230 nan 0.000 0.847 41 H N 0.000 118.987 119.070 -0.138 0.000 0.000 41 H HA 0.000 4.554 4.556 -0.003 0.000 0.000 41 H CA 0.000 55.977 56.048 -0.118 0.000 0.000 41 H CB 0.000 29.723 29.762 -0.066 0.000 0.000 41 H HN 0.000 nan 8.280 nan 0.000 0.000