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_B 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 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 T N 1.244 115.797 114.554 -0.002 0.000 2.939 2 T HA 0.385 4.737 4.350 0.003 0.000 0.319 2 T C 0.225 174.924 174.700 -0.002 0.000 1.082 2 T CA 0.766 62.864 62.100 -0.003 0.000 1.133 2 T CB -0.417 68.448 68.868 -0.004 0.000 1.019 2 T HN 0.424 nan 8.240 nan 0.000 0.548 3 L N 1.937 123.159 121.223 -0.001 0.000 2.313 3 L HA 0.505 4.847 4.340 0.003 0.000 0.268 3 L C 1.220 178.090 176.870 -0.000 0.000 1.010 3 L CA -1.245 53.596 54.840 0.002 0.000 0.814 3 L CB 1.637 43.700 42.059 0.007 0.000 1.304 3 L HN 0.713 nan 8.230 nan 0.000 0.441 4 T N -1.696 112.860 114.554 0.002 0.000 2.802 4 T HA 0.211 4.562 4.350 0.003 0.000 0.305 4 T C 1.249 175.950 174.700 0.002 0.000 1.053 4 T CA 0.077 62.178 62.100 0.002 0.000 1.058 4 T CB 1.218 70.088 68.868 0.004 0.000 0.988 4 T HN 0.682 nan 8.240 nan 0.000 0.539 5 A N 0.840 123.659 122.820 -0.001 0.000 1.903 5 A HA -0.190 4.132 4.320 0.003 0.000 0.219 5 A C 2.312 179.899 177.584 0.006 0.000 1.191 5 A CA 2.331 54.367 52.037 -0.002 0.000 0.638 5 A CB -1.243 17.755 19.000 -0.003 0.000 0.823 5 A HN 1.085 nan 8.150 nan 0.000 0.451 6 E N -0.342 119.864 120.200 0.011 0.000 2.158 6 E HA -0.183 4.169 4.350 0.003 0.000 0.191 6 E C 1.969 178.586 176.600 0.029 0.000 0.982 6 E CA 0.979 57.390 56.400 0.019 0.000 0.823 6 E CB -0.302 29.408 29.700 0.016 0.000 0.766 6 E HN 0.777 nan 8.360 nan 0.000 0.468 7 Q N 0.439 120.254 119.800 0.025 0.000 2.119 7 Q HA -0.091 4.251 4.340 0.003 0.000 0.201 7 Q C 2.365 178.391 176.000 0.044 0.000 0.972 7 Q CA 1.262 57.085 55.803 0.033 0.000 0.847 7 Q CB -0.160 28.590 28.738 0.021 0.000 0.903 7 Q HN 0.175 nan 8.270 nan 0.000 0.433 8 S N 0.753 116.472 115.700 0.031 0.000 2.353 8 S HA -0.192 4.280 4.470 0.003 0.000 0.222 8 S C 1.879 176.519 174.600 0.065 0.000 1.035 8 S CA 1.174 59.393 58.200 0.032 0.000 1.025 8 S CB -0.073 63.125 63.200 -0.004 0.000 0.902 8 S HN 0.294 nan 8.310 nan 0.000 0.440 9 E N 0.806 121.037 120.200 0.052 0.000 2.058 9 E HA -0.177 4.175 4.350 0.003 0.000 0.194 9 E C 2.092 178.763 176.600 0.117 0.000 0.997 9 E CA 1.293 57.740 56.400 0.078 0.000 0.801 9 E CB -0.473 29.255 29.700 0.047 0.000 0.746 9 E HN 0.652 nan 8.360 nan 0.000 0.450 10 E N 0.478 120.740 120.200 0.103 0.000 2.058 10 E HA -0.196 4.156 4.350 0.003 0.000 0.194 10 E C 2.114 178.843 176.600 0.215 0.000 0.997 10 E CA 0.992 57.473 56.400 0.136 0.000 0.801 10 E CB -0.164 29.607 29.700 0.118 0.000 0.746 10 E HN 0.051 nan 8.360 nan 0.000 0.450 11 L N 0.231 121.564 121.223 0.183 0.000 2.083 11 L HA -0.166 4.176 4.340 0.003 0.000 0.209 11 L C 2.114 179.135 176.870 0.252 0.000 1.083 11 L CA 1.975 56.935 54.840 0.201 0.000 0.752 11 L CB -0.546 41.576 42.059 0.105 0.000 0.899 11 L HN 0.146 nan 8.230 nan 0.000 0.433 12 H N -0.102 119.027 119.070 0.099 0.000 2.421 12 H HA -0.135 4.423 4.556 0.003 0.000 0.298 12 H C 2.189 177.559 175.328 0.070 0.000 1.087 12 H CA 1.876 57.967 56.048 0.072 0.000 1.330 12 H CB 0.075 29.861 29.762 0.040 0.000 1.388 12 H HN 0.332 nan 8.280 nan 0.000 0.526 13 K N -0.841 119.613 120.400 0.091 0.000 2.103 13 K HA -0.199 4.123 4.320 0.003 0.000 0.207 13 K C 1.742 178.262 176.600 -0.132 0.000 1.048 13 K CA 1.671 57.927 56.287 -0.051 0.000 0.930 13 K CB -0.181 32.269 32.500 -0.084 0.000 0.716 13 K HN 0.369 nan 8.250 nan 0.000 0.444 14 Y N -0.286 119.993 120.300 -0.035 0.000 2.293 14 Y HA -0.181 4.370 4.550 0.003 0.000 0.291 14 Y C 2.117 177.979 175.900 -0.063 0.000 1.137 14 Y CA 0.692 58.772 58.100 -0.033 0.000 1.202 14 Y CB -0.112 38.342 38.460 -0.011 0.000 0.990 14 Y HN -0.173 nan 8.280 nan 0.000 0.537 15 V N -0.412 119.520 119.914 0.031 0.000 2.379 15 V HA -0.261 3.861 4.120 0.003 0.000 0.245 15 V C 2.161 178.163 176.094 -0.153 0.000 1.044 15 V CA 1.169 63.420 62.300 -0.080 0.000 1.036 15 V CB -0.481 31.241 31.823 -0.168 0.000 0.664 15 V HN 0.321 nan 8.190 nan 0.000 0.453 16 I N 0.302 120.728 120.570 -0.240 0.000 2.179 16 I HA -0.185 3.987 4.170 0.003 0.000 0.242 16 I C 2.301 178.365 176.117 -0.087 0.000 1.088 16 I CA 1.651 62.846 61.300 -0.176 0.000 1.357 16 I CB -1.230 36.671 38.000 -0.165 0.000 1.051 16 I HN 0.326 nan 8.210 nan 0.000 0.409 17 D N 0.884 121.233 120.400 -0.084 0.000 2.097 17 D HA -0.119 4.523 4.640 0.003 0.000 0.195 17 D C 2.268 178.565 176.300 -0.005 0.000 0.989 17 D CA 1.595 55.560 54.000 -0.057 0.000 0.827 17 D CB -0.505 40.233 40.800 -0.104 0.000 0.966 17 D HN 0.352 nan 8.370 nan 0.000 0.456 18 G N -0.267 108.545 108.800 0.020 0.000 2.422 18 G HA2 -0.237 3.724 3.960 0.003 0.000 0.218 18 G HA3 -0.237 3.724 3.960 0.003 0.000 0.218 18 G C 1.676 176.629 174.900 0.088 0.000 1.146 18 G CA 1.485 46.624 45.100 0.065 0.000 0.769 18 G HN 0.246 nan 8.290 nan 0.000 0.547 19 T N 0.608 115.186 114.554 0.040 0.000 2.746 19 T HA -0.073 4.279 4.350 0.003 0.000 0.267 19 T C 2.478 177.241 174.700 0.106 0.000 1.039 19 T CA 1.091 63.223 62.100 0.053 0.000 1.142 19 T CB -0.133 68.726 68.868 -0.015 0.000 0.866 19 T HN 0.268 nan 8.240 nan 0.000 0.444 20 R N 0.414 120.947 120.500 0.055 0.000 2.096 20 R HA -0.019 4.323 4.340 0.003 0.000 0.235 20 R C 2.506 178.847 176.300 0.068 0.000 1.127 20 R CA 0.846 56.976 56.100 0.051 0.000 0.968 20 R CB -0.666 29.642 30.300 0.012 0.000 0.861 20 R HN 0.239 nan 8.270 nan 0.000 0.440 21 V N 0.640 120.598 119.914 0.073 0.000 2.343 21 V HA -0.260 3.862 4.120 0.003 0.000 0.247 21 V C 1.907 178.048 176.094 0.079 0.000 1.051 21 V CA 1.759 64.097 62.300 0.064 0.000 1.036 21 V CB -0.557 31.303 31.823 0.062 0.000 0.654 21 V HN 0.202 nan 8.190 nan 0.000 0.451 22 F N 0.295 120.253 119.950 0.013 0.000 2.069 22 F HA -0.241 4.288 4.527 0.003 0.000 0.298 22 F C 2.169 177.987 175.800 0.031 0.000 1.113 22 F CA 2.100 60.113 58.000 0.022 0.000 1.214 22 F CB -0.292 38.719 39.000 0.019 0.000 0.978 22 F HN 0.130 nan 8.300 nan 0.000 0.474 23 L N 0.582 121.956 121.223 0.252 0.000 2.042 23 L HA -0.032 4.309 4.340 0.003 0.000 0.210 23 L C 2.418 179.324 176.870 0.060 0.000 1.076 23 L CA 2.272 57.210 54.840 0.163 0.000 0.749 23 L CB -1.604 40.528 42.059 0.121 0.000 0.893 23 L HN 0.197 nan 8.230 nan 0.000 0.432 24 G N -0.242 108.577 108.800 0.032 0.000 2.459 24 G HA2 -0.275 3.687 3.960 0.003 0.000 0.217 24 G HA3 -0.275 3.687 3.960 0.003 0.000 0.217 24 G C 1.588 176.481 174.900 -0.013 0.000 1.183 24 G CA 1.254 46.358 45.100 0.007 0.000 0.776 24 G HN 0.463 nan 8.290 nan 0.000 0.552 25 L N 0.782 121.965 121.223 -0.065 0.000 2.083 25 L HA 0.003 4.345 4.340 0.003 0.000 0.209 25 L C 3.373 180.196 176.870 -0.078 0.000 1.083 25 L CA 0.940 55.723 54.840 -0.095 0.000 0.752 25 L CB -0.360 41.594 42.059 -0.176 0.000 0.899 25 L HN 0.299 nan 8.230 nan 0.000 0.433 26 A N 0.105 122.867 122.820 -0.098 0.000 1.898 26 A HA -0.140 4.182 4.320 0.003 0.000 0.216 26 A C 2.279 179.993 177.584 0.217 0.000 1.181 26 A CA 1.319 53.383 52.037 0.045 0.000 0.620 26 A CB -0.633 18.435 19.000 0.113 0.000 0.819 26 A HN 0.329 nan 8.150 nan 0.000 0.442 27 L N -0.565 120.739 121.223 0.134 0.000 2.012 27 L HA -0.191 4.151 4.340 0.003 0.000 0.210 27 L C 2.580 179.575 176.870 0.209 0.000 1.073 27 L CA 1.340 56.271 54.840 0.152 0.000 0.748 27 L CB -0.627 41.474 42.059 0.071 0.000 0.891 27 L HN 0.253 nan 8.230 nan 0.000 0.431 28 V N 0.099 120.098 119.914 0.142 0.000 2.282 28 V HA -0.367 3.755 4.120 0.003 0.000 0.249 28 V C 2.765 179.006 176.094 0.245 0.000 1.057 28 V CA 1.987 64.398 62.300 0.184 0.000 1.032 28 V CB -1.077 30.808 31.823 0.103 0.000 0.645 28 V HN 0.527 nan 8.190 nan 0.000 0.447 29 A N -0.826 122.084 122.820 0.150 0.000 1.883 29 A HA -0.304 4.018 4.320 0.003 0.000 0.217 29 A C 2.011 179.656 177.584 0.100 0.000 1.186 29 A CA 2.465 54.547 52.037 0.074 0.000 0.624 29 A CB -0.886 18.099 19.000 -0.026 0.000 0.822 29 A HN 0.707 nan 8.150 nan 0.000 0.444 30 H N -2.418 116.751 119.070 0.164 0.000 2.389 30 H HA -0.049 4.509 4.556 0.002 0.000 0.299 30 H C 1.700 177.250 175.328 0.370 0.000 1.081 30 H CA 1.847 58.046 56.048 0.252 0.000 1.345 30 H CB -0.282 29.634 29.762 0.255 0.000 1.393 30 H HN 0.577 nan 8.280 nan 0.000 0.520 31 F N 1.084 121.217 119.950 0.304 0.000 2.069 31 F HA -0.221 4.309 4.527 0.005 0.000 0.298 31 F C 1.857 177.810 175.800 0.254 0.000 1.113 31 F CA 1.369 59.520 58.000 0.251 0.000 1.214 31 F CB -0.625 38.463 39.000 0.147 0.000 0.978 31 F HN 0.050 nan 8.300 nan 0.000 0.474 32 L N -0.019 121.226 121.223 0.038 0.000 2.079 32 L HA -0.241 4.101 4.340 0.003 0.000 0.210 32 L C 2.783 179.625 176.870 -0.048 0.000 1.081 32 L CA 1.283 56.074 54.840 -0.081 0.000 0.752 32 L CB -1.342 40.736 42.059 0.032 0.000 0.896 32 L HN 0.298 nan 8.230 nan 0.000 0.433 33 A N -0.224 122.636 122.820 0.068 0.000 1.898 33 A HA -0.238 4.084 4.320 0.003 0.000 0.216 33 A C 2.164 179.898 177.584 0.249 0.000 1.181 33 A CA 1.265 53.369 52.037 0.112 0.000 0.620 33 A CB -0.759 18.280 19.000 0.066 0.000 0.819 33 A HN 0.397 nan 8.150 nan 0.000 0.442 34 F N 1.618 121.699 119.950 0.218 0.000 2.126 34 F HA -0.169 4.359 4.527 0.003 0.000 0.299 34 F C 2.444 178.190 175.800 -0.089 0.000 1.096 34 F CA 1.912 59.965 58.000 0.088 0.000 1.255 34 F CB -0.360 38.611 39.000 -0.048 0.000 0.997 34 F HN 0.197 nan 8.300 nan 0.000 0.479 35 S N 0.232 115.763 115.700 -0.282 0.000 2.368 35 S HA -0.058 4.414 4.470 0.003 0.000 0.224 35 S C 2.065 176.497 174.600 -0.279 0.000 1.029 35 S CA 1.082 59.058 58.200 -0.373 0.000 0.988 35 S CB -0.686 62.267 63.200 -0.412 0.000 0.838 35 S HN 0.499 nan 8.310 nan 0.000 0.462 36 A N -0.042 122.669 122.820 -0.183 0.000 2.267 36 A HA 0.388 4.710 4.320 0.003 0.000 0.213 36 A C 0.933 178.454 177.584 -0.105 0.000 1.192 36 A CA 0.198 52.161 52.037 -0.123 0.000 0.851 36 A CB 0.277 19.227 19.000 -0.082 0.000 0.881 36 A HN 0.331 nan 8.150 nan 0.000 0.494 37 T N -0.908 113.579 114.554 -0.112 0.000 2.906 37 T HA 0.493 4.845 4.350 0.003 0.000 0.295 37 T C -2.419 172.231 174.700 -0.083 0.000 1.061 37 T CA -1.137 60.931 62.100 -0.053 0.000 1.000 37 T CB 1.755 70.641 68.868 0.030 0.000 1.103 37 T HN -0.089 nan 8.240 nan 0.000 0.486 38 P HA 0.047 nan 4.420 nan 0.000 0.234 38 P C -0.199 177.041 177.300 -0.100 0.000 1.167 38 P CA -0.014 63.019 63.100 -0.113 0.000 0.763 38 P CB 0.010 31.650 31.700 -0.100 0.000 0.835 39 W N 1.774 122.972 121.300 -0.169 0.000 2.295 39 W HA 0.011 4.673 4.660 0.003 0.000 0.335 39 W C 0.759 177.261 176.519 -0.029 0.000 1.351 39 W CA 0.239 57.532 57.345 -0.087 0.000 1.273 39 W CB -0.169 29.290 29.460 -0.001 0.000 1.214 39 W HN -0.027 nan 8.180 nan 0.000 0.563 40 L N 4.421 125.451 121.223 -0.323 0.000 4.813 40 L HA -0.440 3.902 4.340 0.003 0.000 0.434 40 L C 0.503 177.449 176.870 0.127 0.000 1.106 40 L CA 1.023 55.767 54.840 -0.159 0.000 0.991 40 L CB -2.773 39.098 42.059 -0.313 0.000 2.005 40 L HN 0.860 nan 8.230 nan 0.000 0.817 41 H N 0.000 118.996 119.070 -0.124 0.000 0.000 41 H HA 0.000 4.556 4.556 -0.000 0.000 0.000 41 H CA 0.000 55.981 56.048 -0.112 0.000 0.000 41 H CB 0.000 29.730 29.762 -0.054 0.000 0.000 41 H HN 0.000 nan 8.280 nan 0.000 0.000