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_L 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 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 2 T N 1.117 115.669 114.554 -0.003 0.000 2.937 2 T HA 0.430 4.780 4.350 0.000 0.000 0.316 2 T C 0.162 174.860 174.700 -0.003 0.000 1.079 2 T CA 0.630 62.728 62.100 -0.003 0.000 1.131 2 T CB -0.421 68.445 68.868 -0.005 0.000 1.000 2 T HN 0.409 nan 8.240 nan 0.000 0.549 3 L N 2.241 123.464 121.223 -0.002 0.000 2.313 3 L HA 0.493 4.833 4.340 0.000 0.000 0.268 3 L C 1.240 178.110 176.870 -0.000 0.000 1.010 3 L CA -1.212 53.628 54.840 0.001 0.000 0.814 3 L CB 1.658 43.721 42.059 0.006 0.000 1.304 3 L HN 0.714 nan 8.230 nan 0.000 0.441 4 T N -1.931 112.624 114.554 0.002 0.000 2.802 4 T HA 0.209 4.559 4.350 0.000 0.000 0.305 4 T C 1.206 175.908 174.700 0.003 0.000 1.053 4 T CA 0.025 62.126 62.100 0.002 0.000 1.058 4 T CB 1.211 70.082 68.868 0.004 0.000 0.988 4 T HN 0.675 nan 8.240 nan 0.000 0.539 5 A N 0.766 123.586 122.820 0.001 0.000 1.917 5 A HA -0.153 4.167 4.320 0.000 0.000 0.219 5 A C 2.334 179.923 177.584 0.008 0.000 1.182 5 A CA 1.889 53.926 52.037 -0.000 0.000 0.633 5 A CB -0.963 18.036 19.000 -0.002 0.000 0.819 5 A HN 1.013 nan 8.150 nan 0.000 0.448 6 E N 0.192 120.400 120.200 0.012 0.000 2.076 6 E HA -0.217 4.133 4.350 0.000 0.000 0.190 6 E C 1.930 178.548 176.600 0.030 0.000 0.979 6 E CA 1.484 57.896 56.400 0.020 0.000 0.807 6 E CB -0.497 29.213 29.700 0.017 0.000 0.761 6 E HN 0.767 nan 8.360 nan 0.000 0.454 7 Q N 0.619 120.434 119.800 0.026 0.000 2.124 7 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 7 Q C 2.391 178.416 176.000 0.042 0.000 0.977 7 Q CA 1.742 57.563 55.803 0.031 0.000 0.850 7 Q CB -0.201 28.548 28.738 0.018 0.000 0.901 7 Q HN 0.217 nan 8.270 nan 0.000 0.429 8 S N 0.435 116.153 115.700 0.031 0.000 2.356 8 S HA -0.178 4.292 4.470 0.000 0.000 0.223 8 S C 1.829 176.467 174.600 0.064 0.000 1.032 8 S CA 1.003 59.223 58.200 0.033 0.000 1.005 8 S CB -0.041 63.159 63.200 -0.000 0.000 0.867 8 S HN 0.276 nan 8.310 nan 0.000 0.449 9 E N 0.819 121.051 120.200 0.053 0.000 2.110 9 E HA -0.148 4.202 4.350 0.000 0.000 0.193 9 E C 2.093 178.763 176.600 0.118 0.000 0.988 9 E CA 1.101 57.548 56.400 0.079 0.000 0.804 9 E CB -0.335 29.393 29.700 0.048 0.000 0.745 9 E HN 0.678 nan 8.360 nan 0.000 0.458 10 E N 0.464 120.727 120.200 0.105 0.000 2.051 10 E HA -0.185 4.165 4.350 0.000 0.000 0.192 10 E C 2.122 178.857 176.600 0.225 0.000 0.991 10 E CA 0.733 57.217 56.400 0.140 0.000 0.799 10 E CB -0.104 29.663 29.700 0.112 0.000 0.748 10 E HN 0.032 nan 8.360 nan 0.000 0.449 11 L N 0.359 121.689 121.223 0.178 0.000 2.046 11 L HA -0.182 4.158 4.340 0.000 0.000 0.208 11 L C 2.146 179.165 176.870 0.250 0.000 1.077 11 L CA 2.002 56.955 54.840 0.188 0.000 0.747 11 L CB -0.527 41.592 42.059 0.099 0.000 0.896 11 L HN 0.146 nan 8.230 nan 0.000 0.432 12 H N -0.712 118.419 119.070 0.101 0.000 2.457 12 H HA -0.092 4.464 4.556 0.000 0.000 0.294 12 H C 2.004 177.375 175.328 0.072 0.000 1.064 12 H CA 1.225 57.317 56.048 0.073 0.000 1.330 12 H CB 0.169 29.956 29.762 0.041 0.000 1.395 12 H HN 0.145 nan 8.280 nan 0.000 0.541 13 K N -0.230 120.231 120.400 0.102 0.000 2.074 13 K HA -0.170 4.150 4.320 0.000 0.000 0.209 13 K C 1.796 178.330 176.600 -0.110 0.000 1.048 13 K CA 1.569 57.836 56.287 -0.032 0.000 0.926 13 K CB -0.699 31.763 32.500 -0.063 0.000 0.713 13 K HN 0.438 nan 8.250 nan 0.000 0.444 14 Y N -0.479 119.798 120.300 -0.039 0.000 2.314 14 Y HA -0.120 4.430 4.550 0.000 0.000 0.293 14 Y C 2.162 178.017 175.900 -0.075 0.000 1.129 14 Y CA 0.652 58.728 58.100 -0.039 0.000 1.201 14 Y CB -0.269 38.182 38.460 -0.014 0.000 0.999 14 Y HN -0.209 nan 8.280 nan 0.000 0.541 15 V N -0.296 119.624 119.914 0.009 0.000 2.358 15 V HA -0.269 3.851 4.120 0.000 0.000 0.246 15 V C 2.202 178.188 176.094 -0.181 0.000 1.047 15 V CA 1.274 63.510 62.300 -0.108 0.000 1.035 15 V CB -0.480 31.215 31.823 -0.213 0.000 0.658 15 V HN 0.332 nan 8.190 nan 0.000 0.452 16 I N 0.283 120.685 120.570 -0.279 0.000 2.226 16 I HA -0.212 3.958 4.170 0.000 0.000 0.245 16 I C 2.222 178.281 176.117 -0.097 0.000 1.100 16 I CA 1.922 63.099 61.300 -0.206 0.000 1.374 16 I CB -1.060 36.820 38.000 -0.200 0.000 1.057 16 I HN 0.369 nan 8.210 nan 0.000 0.413 17 D N 0.470 120.817 120.400 -0.088 0.000 2.149 17 D HA -0.076 4.564 4.640 0.000 0.000 0.201 17 D C 2.268 178.562 176.300 -0.009 0.000 0.972 17 D CA 1.202 55.167 54.000 -0.058 0.000 0.835 17 D CB -0.133 40.606 40.800 -0.101 0.000 0.966 17 D HN 0.310 nan 8.370 nan 0.000 0.476 18 G N -0.657 108.149 108.800 0.010 0.000 2.418 18 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 18 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 18 G C 1.672 176.613 174.900 0.069 0.000 1.158 18 G CA 1.390 46.520 45.100 0.050 0.000 0.771 18 G HN 0.224 nan 8.290 nan 0.000 0.545 19 T N 0.737 115.305 114.554 0.023 0.000 2.720 19 T HA -0.106 4.244 4.350 0.000 0.000 0.268 19 T C 2.485 177.243 174.700 0.096 0.000 1.037 19 T CA 1.282 63.405 62.100 0.038 0.000 1.144 19 T CB -0.148 68.707 68.868 -0.021 0.000 0.864 19 T HN 0.277 nan 8.240 nan 0.000 0.444 20 R N 0.352 120.883 120.500 0.051 0.000 2.092 20 R HA -0.004 4.336 4.340 0.000 0.000 0.231 20 R C 2.534 178.874 176.300 0.067 0.000 1.119 20 R CA 0.788 56.918 56.100 0.050 0.000 0.970 20 R CB -0.688 29.620 30.300 0.014 0.000 0.864 20 R HN 0.224 nan 8.270 nan 0.000 0.440 21 V N 0.646 120.603 119.914 0.071 0.000 2.287 21 V HA -0.271 3.849 4.120 0.000 0.000 0.248 21 V C 1.905 178.057 176.094 0.098 0.000 1.053 21 V CA 1.867 64.208 62.300 0.069 0.000 1.027 21 V CB -0.528 31.336 31.823 0.067 0.000 0.646 21 V HN 0.225 nan 8.190 nan 0.000 0.447 22 F N 0.188 120.147 119.950 0.014 0.000 2.102 22 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 22 F C 2.150 177.970 175.800 0.033 0.000 1.105 22 F CA 1.939 59.953 58.000 0.024 0.000 1.239 22 F CB -0.205 38.807 39.000 0.021 0.000 0.991 22 F HN 0.137 nan 8.300 nan 0.000 0.474 23 L N 0.706 122.076 121.223 0.244 0.000 2.012 23 L HA -0.045 4.295 4.340 0.000 0.000 0.210 23 L C 2.442 179.347 176.870 0.059 0.000 1.073 23 L CA 2.373 57.303 54.840 0.150 0.000 0.748 23 L CB -1.641 40.484 42.059 0.111 0.000 0.891 23 L HN 0.190 nan 8.230 nan 0.000 0.431 24 G N -0.223 108.600 108.800 0.038 0.000 2.491 24 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 24 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 24 G C 1.623 176.523 174.900 -0.000 0.000 1.180 24 G CA 1.264 46.374 45.100 0.016 0.000 0.774 24 G HN 0.466 nan 8.290 nan 0.000 0.562 25 L N 0.694 121.891 121.223 -0.043 0.000 2.083 25 L HA -0.058 4.282 4.340 0.000 0.000 0.209 25 L C 3.400 180.233 176.870 -0.063 0.000 1.083 25 L CA 0.980 55.775 54.840 -0.075 0.000 0.752 25 L CB -0.388 41.581 42.059 -0.149 0.000 0.899 25 L HN 0.319 nan 8.230 nan 0.000 0.433 26 A N -0.068 122.704 122.820 -0.080 0.000 1.969 26 A HA -0.130 4.190 4.320 0.000 0.000 0.218 26 A C 2.259 179.989 177.584 0.244 0.000 1.169 26 A CA 1.254 53.324 52.037 0.054 0.000 0.635 26 A CB -0.542 18.508 19.000 0.084 0.000 0.810 26 A HN 0.356 nan 8.150 nan 0.000 0.445 27 L N -0.684 120.622 121.223 0.138 0.000 2.056 27 L HA -0.135 4.205 4.340 0.000 0.000 0.207 27 L C 2.518 179.514 176.870 0.211 0.000 1.078 27 L CA 0.912 55.844 54.840 0.154 0.000 0.749 27 L CB -0.476 41.628 42.059 0.074 0.000 0.901 27 L HN 0.243 nan 8.230 nan 0.000 0.433 28 V N 0.119 120.119 119.914 0.144 0.000 2.295 28 V HA -0.310 3.811 4.120 0.000 0.000 0.246 28 V C 2.763 178.992 176.094 0.224 0.000 1.049 28 V CA 1.860 64.259 62.300 0.164 0.000 1.024 28 V CB -0.964 30.909 31.823 0.082 0.000 0.648 28 V HN 0.486 nan 8.190 nan 0.000 0.447 29 A N -0.662 122.247 122.820 0.148 0.000 1.902 29 A HA -0.277 4.043 4.320 0.000 0.000 0.217 29 A C 2.004 179.648 177.584 0.101 0.000 1.181 29 A CA 2.292 54.374 52.037 0.075 0.000 0.623 29 A CB -0.830 18.147 19.000 -0.038 0.000 0.818 29 A HN 0.693 nan 8.150 nan 0.000 0.443 30 H N -2.504 116.660 119.070 0.157 0.000 2.423 30 H HA -0.016 4.540 4.556 0.000 0.000 0.297 30 H C 1.665 177.196 175.328 0.338 0.000 1.075 30 H CA 1.673 57.868 56.048 0.245 0.000 1.342 30 H CB -0.242 29.672 29.762 0.254 0.000 1.395 30 H HN 0.577 nan 8.280 nan 0.000 0.530 31 F N 0.869 121.007 119.950 0.314 0.000 2.102 31 F HA -0.172 4.355 4.527 0.000 0.000 0.298 31 F C 1.878 177.843 175.800 0.275 0.000 1.105 31 F CA 1.225 59.384 58.000 0.265 0.000 1.239 31 F CB -0.438 38.654 39.000 0.152 0.000 0.991 31 F HN 0.041 nan 8.300 nan 0.000 0.474 32 L N -0.199 121.150 121.223 0.211 0.000 2.079 32 L HA -0.232 4.108 4.340 0.000 0.000 0.210 32 L C 2.734 179.625 176.870 0.035 0.000 1.081 32 L CA 1.166 56.068 54.840 0.104 0.000 0.752 32 L CB -1.199 40.937 42.059 0.128 0.000 0.896 32 L HN 0.281 nan 8.230 nan 0.000 0.433 33 A N -0.107 122.770 122.820 0.095 0.000 1.898 33 A HA -0.249 4.071 4.320 0.000 0.000 0.216 33 A C 2.156 179.880 177.584 0.232 0.000 1.181 33 A CA 1.298 53.408 52.037 0.122 0.000 0.620 33 A CB -0.783 18.268 19.000 0.086 0.000 0.819 33 A HN 0.403 nan 8.150 nan 0.000 0.442 34 F N 1.626 121.686 119.950 0.184 0.000 2.126 34 F HA -0.190 4.337 4.527 0.000 0.000 0.299 34 F C 2.413 178.123 175.800 -0.151 0.000 1.096 34 F CA 2.043 60.042 58.000 -0.001 0.000 1.255 34 F CB -0.354 38.511 39.000 -0.225 0.000 0.997 34 F HN 0.195 nan 8.300 nan 0.000 0.479 35 S N 0.235 115.720 115.700 -0.358 0.000 2.371 35 S HA 0.016 4.486 4.470 0.000 0.000 0.224 35 S C 2.033 176.471 174.600 -0.270 0.000 1.029 35 S CA 0.935 58.903 58.200 -0.387 0.000 0.978 35 S CB -0.660 62.383 63.200 -0.261 0.000 0.833 35 S HN 0.491 nan 8.310 nan 0.000 0.466 36 A N 0.317 123.044 122.820 -0.154 0.000 2.275 36 A HA 0.391 4.711 4.320 0.000 0.000 0.212 36 A C 0.842 178.372 177.584 -0.091 0.000 1.201 36 A CA 0.207 52.186 52.037 -0.096 0.000 0.843 36 A CB 0.188 19.160 19.000 -0.046 0.000 0.873 36 A HN 0.330 nan 8.150 nan 0.000 0.492 37 T N -0.888 113.601 114.554 -0.107 0.000 2.906 37 T HA 0.481 4.831 4.350 0.000 0.000 0.295 37 T C -2.379 172.274 174.700 -0.078 0.000 1.075 37 T CA -0.929 61.142 62.100 -0.048 0.000 1.005 37 T CB 1.842 70.735 68.868 0.042 0.000 1.136 37 T HN -0.102 nan 8.240 nan 0.000 0.498 38 P HA 0.060 nan 4.420 nan 0.000 0.237 38 P C -0.250 177.025 177.300 -0.042 0.000 1.178 38 P CA -0.051 62.986 63.100 -0.104 0.000 0.766 38 P CB 0.071 31.705 31.700 -0.110 0.000 0.876 39 W N 1.667 122.894 121.300 -0.122 0.000 2.295 39 W HA 0.026 4.686 4.660 0.000 0.000 0.335 39 W C 0.618 177.159 176.519 0.037 0.000 1.351 39 W CA 0.103 57.433 57.345 -0.025 0.000 1.273 39 W CB -0.163 29.303 29.460 0.010 0.000 1.214 39 W HN -0.049 nan 8.180 nan 0.000 0.563 40 L N 5.273 126.357 121.223 -0.232 0.000 4.179 40 L HA -0.444 3.896 4.340 0.000 0.000 0.418 40 L C 0.434 177.366 176.870 0.103 0.000 1.168 40 L CA 0.985 55.727 54.840 -0.163 0.000 0.972 40 L CB -2.846 38.927 42.059 -0.478 0.000 2.005 40 L HN 0.827 nan 8.230 nan 0.000 0.935 41 H N 0.000 118.982 119.070 -0.146 0.000 0.000 41 H HA 0.000 4.556 4.556 0.000 0.000 0.000 41 H CA 0.000 55.976 56.048 -0.120 0.000 0.000 41 H CB 0.000 29.723 29.762 -0.064 0.000 0.000 41 H HN 0.000 nan 8.280 nan 0.000 0.000