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_S 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 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 T N 0.792 115.346 114.554 0.000 0.000 2.946 2 T HA 0.432 4.784 4.350 0.003 0.000 0.311 2 T C 0.091 174.792 174.700 0.001 0.000 1.063 2 T CA 0.685 62.785 62.100 0.001 0.000 1.139 2 T CB -0.651 68.217 68.868 -0.000 0.000 0.994 2 T HN 0.426 nan 8.240 nan 0.000 0.547 3 L N 2.687 123.912 121.223 0.003 0.000 2.332 3 L HA 0.515 4.856 4.340 0.003 0.000 0.269 3 L C 1.216 178.088 176.870 0.003 0.000 1.016 3 L CA -1.256 53.587 54.840 0.004 0.000 0.809 3 L CB 1.551 43.616 42.059 0.010 0.000 1.280 3 L HN 0.692 nan 8.230 nan 0.000 0.447 4 T N -1.826 112.731 114.554 0.004 0.000 2.802 4 T HA 0.211 4.562 4.350 0.003 0.000 0.305 4 T C 1.229 175.931 174.700 0.004 0.000 1.053 4 T CA 0.015 62.117 62.100 0.003 0.000 1.058 4 T CB 1.252 70.122 68.868 0.004 0.000 0.988 4 T HN 0.680 nan 8.240 nan 0.000 0.539 5 A N 0.905 123.726 122.820 0.001 0.000 1.903 5 A HA -0.200 4.121 4.320 0.003 0.000 0.219 5 A C 2.328 179.916 177.584 0.006 0.000 1.191 5 A CA 2.225 54.262 52.037 -0.000 0.000 0.638 5 A CB -1.118 17.881 19.000 -0.002 0.000 0.823 5 A HN 1.056 nan 8.150 nan 0.000 0.451 6 E N -0.566 119.640 120.200 0.010 0.000 2.112 6 E HA -0.200 4.152 4.350 0.003 0.000 0.190 6 E C 2.010 178.626 176.600 0.027 0.000 0.979 6 E CA 1.068 57.479 56.400 0.018 0.000 0.814 6 E CB -0.293 29.416 29.700 0.016 0.000 0.762 6 E HN 0.768 nan 8.360 nan 0.000 0.460 7 Q N 0.511 120.325 119.800 0.023 0.000 2.167 7 Q HA -0.095 4.246 4.340 0.003 0.000 0.202 7 Q C 2.292 178.316 176.000 0.039 0.000 0.970 7 Q CA 1.491 57.310 55.803 0.028 0.000 0.855 7 Q CB -0.057 28.691 28.738 0.016 0.000 0.911 7 Q HN 0.190 nan 8.270 nan 0.000 0.438 8 S N 0.386 116.105 115.700 0.032 0.000 2.368 8 S HA -0.163 4.308 4.470 0.003 0.000 0.224 8 S C 1.766 176.406 174.600 0.067 0.000 1.029 8 S CA 0.934 59.158 58.200 0.040 0.000 0.988 8 S CB 0.008 63.215 63.200 0.012 0.000 0.838 8 S HN 0.271 nan 8.310 nan 0.000 0.462 9 E N 0.911 121.142 120.200 0.052 0.000 2.077 9 E HA -0.133 4.219 4.350 0.003 0.000 0.193 9 E C 2.071 178.741 176.600 0.117 0.000 0.989 9 E CA 1.099 57.543 56.400 0.072 0.000 0.800 9 E CB -0.418 29.306 29.700 0.040 0.000 0.746 9 E HN 0.657 nan 8.360 nan 0.000 0.452 10 E N 0.574 120.835 120.200 0.102 0.000 2.058 10 E HA -0.189 4.162 4.350 0.003 0.000 0.194 10 E C 2.068 178.790 176.600 0.203 0.000 0.997 10 E CA 0.889 57.370 56.400 0.134 0.000 0.801 10 E CB -0.105 29.656 29.700 0.102 0.000 0.746 10 E HN 0.040 nan 8.360 nan 0.000 0.450 11 L N -0.121 121.197 121.223 0.157 0.000 2.109 11 L HA -0.123 4.219 4.340 0.003 0.000 0.207 11 L C 2.078 179.072 176.870 0.208 0.000 1.086 11 L CA 1.914 56.845 54.840 0.152 0.000 0.760 11 L CB -0.450 41.655 42.059 0.078 0.000 0.910 11 L HN 0.144 nan 8.230 nan 0.000 0.437 12 H N -0.433 118.692 119.070 0.091 0.000 2.421 12 H HA -0.151 4.407 4.556 0.003 0.000 0.298 12 H C 2.107 177.482 175.328 0.078 0.000 1.087 12 H CA 1.723 57.814 56.048 0.072 0.000 1.330 12 H CB 0.161 29.947 29.762 0.041 0.000 1.388 12 H HN 0.215 nan 8.280 nan 0.000 0.526 13 K N -0.526 119.960 120.400 0.143 0.000 2.059 13 K HA -0.205 4.117 4.320 0.003 0.000 0.212 13 K C 1.811 178.379 176.600 -0.053 0.000 1.050 13 K CA 1.863 58.164 56.287 0.024 0.000 0.927 13 K CB -0.488 32.010 32.500 -0.003 0.000 0.714 13 K HN 0.378 nan 8.250 nan 0.000 0.447 14 Y N -0.409 119.870 120.300 -0.035 0.000 2.293 14 Y HA -0.159 4.393 4.550 0.003 0.000 0.291 14 Y C 2.089 177.942 175.900 -0.078 0.000 1.137 14 Y CA 0.767 58.843 58.100 -0.039 0.000 1.202 14 Y CB -0.176 38.272 38.460 -0.020 0.000 0.990 14 Y HN -0.160 nan 8.280 nan 0.000 0.537 15 V N -0.468 119.441 119.914 -0.009 0.000 2.379 15 V HA -0.253 3.868 4.120 0.003 0.000 0.245 15 V C 2.160 178.143 176.094 -0.184 0.000 1.044 15 V CA 1.188 63.406 62.300 -0.137 0.000 1.036 15 V CB -0.457 31.183 31.823 -0.305 0.000 0.664 15 V HN 0.309 nan 8.190 nan 0.000 0.453 16 I N 0.337 120.757 120.570 -0.250 0.000 2.252 16 I HA -0.175 3.997 4.170 0.003 0.000 0.245 16 I C 2.271 178.344 176.117 -0.072 0.000 1.102 16 I CA 1.575 62.784 61.300 -0.151 0.000 1.385 16 I CB -1.263 36.678 38.000 -0.098 0.000 1.064 16 I HN 0.328 nan 8.210 nan 0.000 0.414 17 D N 1.017 121.372 120.400 -0.076 0.000 2.097 17 D HA -0.123 4.519 4.640 0.003 0.000 0.195 17 D C 2.292 178.585 176.300 -0.011 0.000 0.989 17 D CA 1.592 55.557 54.000 -0.059 0.000 0.827 17 D CB -0.548 40.181 40.800 -0.118 0.000 0.966 17 D HN 0.348 nan 8.370 nan 0.000 0.456 18 G N -0.096 108.710 108.800 0.009 0.000 2.440 18 G HA2 -0.262 3.700 3.960 0.003 0.000 0.218 18 G HA3 -0.262 3.700 3.960 0.003 0.000 0.218 18 G C 1.682 176.631 174.900 0.080 0.000 1.154 18 G CA 1.600 46.732 45.100 0.053 0.000 0.767 18 G HN 0.250 nan 8.290 nan 0.000 0.552 19 T N 0.706 115.281 114.554 0.035 0.000 2.746 19 T HA -0.095 4.257 4.350 0.003 0.000 0.267 19 T C 2.475 177.240 174.700 0.108 0.000 1.039 19 T CA 1.234 63.366 62.100 0.054 0.000 1.142 19 T CB -0.151 68.710 68.868 -0.012 0.000 0.866 19 T HN 0.298 nan 8.240 nan 0.000 0.444 20 R N 0.402 120.936 120.500 0.057 0.000 2.092 20 R HA -0.004 4.338 4.340 0.003 0.000 0.231 20 R C 2.527 178.865 176.300 0.063 0.000 1.119 20 R CA 0.852 56.982 56.100 0.050 0.000 0.970 20 R CB -0.710 29.600 30.300 0.015 0.000 0.864 20 R HN 0.233 nan 8.270 nan 0.000 0.440 21 V N 0.727 120.681 119.914 0.065 0.000 2.343 21 V HA -0.252 3.870 4.120 0.003 0.000 0.247 21 V C 1.907 178.042 176.094 0.068 0.000 1.051 21 V CA 1.727 64.061 62.300 0.055 0.000 1.036 21 V CB -0.519 31.337 31.823 0.054 0.000 0.654 21 V HN 0.209 nan 8.190 nan 0.000 0.451 22 F N 0.420 120.376 119.950 0.010 0.000 2.102 22 F HA -0.205 4.323 4.527 0.003 0.000 0.298 22 F C 2.143 177.959 175.800 0.027 0.000 1.105 22 F CA 2.006 60.017 58.000 0.019 0.000 1.239 22 F CB -0.205 38.803 39.000 0.014 0.000 0.991 22 F HN 0.164 nan 8.300 nan 0.000 0.474 23 L N 0.718 122.079 121.223 0.229 0.000 2.012 23 L HA 0.004 4.346 4.340 0.003 0.000 0.210 23 L C 2.398 179.292 176.870 0.041 0.000 1.073 23 L CA 2.382 57.307 54.840 0.142 0.000 0.748 23 L CB -1.696 40.429 42.059 0.110 0.000 0.891 23 L HN 0.176 nan 8.230 nan 0.000 0.431 24 G N 0.150 108.963 108.800 0.022 0.000 2.553 24 G HA2 -0.308 3.654 3.960 0.003 0.000 0.218 24 G HA3 -0.308 3.654 3.960 0.003 0.000 0.218 24 G C 1.626 176.517 174.900 -0.015 0.000 1.195 24 G CA 1.431 46.532 45.100 0.002 0.000 0.779 24 G HN 0.482 nan 8.290 nan 0.000 0.577 25 L N 0.735 121.918 121.223 -0.067 0.000 2.079 25 L HA -0.096 4.246 4.340 0.003 0.000 0.210 25 L C 3.428 180.250 176.870 -0.081 0.000 1.081 25 L CA 1.060 55.841 54.840 -0.099 0.000 0.752 25 L CB -0.426 41.519 42.059 -0.191 0.000 0.896 25 L HN 0.333 nan 8.230 nan 0.000 0.433 26 A N -0.008 122.749 122.820 -0.105 0.000 1.933 26 A HA -0.148 4.174 4.320 0.003 0.000 0.218 26 A C 2.268 179.987 177.584 0.224 0.000 1.175 26 A CA 1.299 53.371 52.037 0.060 0.000 0.628 26 A CB -0.604 18.457 19.000 0.101 0.000 0.814 26 A HN 0.345 nan 8.150 nan 0.000 0.444 27 L N -0.536 120.756 121.223 0.116 0.000 2.017 27 L HA -0.180 4.162 4.340 0.003 0.000 0.208 27 L C 2.570 179.559 176.870 0.197 0.000 1.073 27 L CA 1.278 56.196 54.840 0.130 0.000 0.745 27 L CB -0.620 41.472 42.059 0.055 0.000 0.894 27 L HN 0.260 nan 8.230 nan 0.000 0.432 28 V N 0.123 120.121 119.914 0.141 0.000 2.287 28 V HA -0.335 3.787 4.120 0.003 0.000 0.248 28 V C 2.781 179.015 176.094 0.234 0.000 1.053 28 V CA 1.888 64.296 62.300 0.181 0.000 1.027 28 V CB -1.054 30.830 31.823 0.103 0.000 0.646 28 V HN 0.506 nan 8.190 nan 0.000 0.447 29 A N -0.677 122.234 122.820 0.153 0.000 1.883 29 A HA -0.306 4.016 4.320 0.003 0.000 0.217 29 A C 2.023 179.676 177.584 0.115 0.000 1.186 29 A CA 2.480 54.569 52.037 0.086 0.000 0.624 29 A CB -0.874 18.126 19.000 -0.000 0.000 0.822 29 A HN 0.696 nan 8.150 nan 0.000 0.444 30 H N -2.521 116.647 119.070 0.164 0.000 2.423 30 H HA -0.015 4.543 4.556 0.003 0.000 0.297 30 H C 1.654 177.197 175.328 0.357 0.000 1.075 30 H CA 1.692 57.891 56.048 0.252 0.000 1.342 30 H CB -0.236 29.675 29.762 0.249 0.000 1.395 30 H HN 0.592 nan 8.280 nan 0.000 0.530 31 F N 0.856 120.976 119.950 0.284 0.000 2.102 31 F HA -0.157 4.372 4.527 0.003 0.000 0.298 31 F C 1.825 177.777 175.800 0.254 0.000 1.105 31 F CA 1.186 59.327 58.000 0.235 0.000 1.239 31 F CB -0.604 38.477 39.000 0.135 0.000 0.991 31 F HN 0.055 nan 8.300 nan 0.000 0.474 32 L N 0.029 121.236 121.223 -0.027 0.000 2.079 32 L HA -0.236 4.106 4.340 0.003 0.000 0.210 32 L C 2.769 179.585 176.870 -0.090 0.000 1.081 32 L CA 1.315 56.068 54.840 -0.144 0.000 0.752 32 L CB -1.216 40.839 42.059 -0.007 0.000 0.896 32 L HN 0.302 nan 8.230 nan 0.000 0.433 33 A N -0.387 122.461 122.820 0.047 0.000 1.929 33 A HA -0.233 4.089 4.320 0.003 0.000 0.216 33 A C 2.136 179.866 177.584 0.242 0.000 1.176 33 A CA 1.124 53.224 52.037 0.104 0.000 0.628 33 A CB -0.719 18.320 19.000 0.066 0.000 0.816 33 A HN 0.399 nan 8.150 nan 0.000 0.444 34 F N 1.585 121.643 119.950 0.180 0.000 2.095 34 F HA -0.189 4.339 4.527 0.002 0.000 0.298 34 F C 2.459 178.187 175.800 -0.120 0.000 1.104 34 F CA 2.044 60.061 58.000 0.027 0.000 1.232 34 F CB -0.445 38.505 39.000 -0.084 0.000 0.987 34 F HN 0.193 nan 8.300 nan 0.000 0.475 35 S N 0.212 115.741 115.700 -0.285 0.000 2.355 35 S HA -0.052 4.420 4.470 0.003 0.000 0.222 35 S C 1.988 176.411 174.600 -0.296 0.000 1.031 35 S CA 1.109 59.067 58.200 -0.404 0.000 0.993 35 S CB -0.719 62.192 63.200 -0.482 0.000 0.859 35 S HN 0.507 nan 8.310 nan 0.000 0.453 36 A N -0.007 122.696 122.820 -0.195 0.000 2.308 36 A HA 0.420 4.742 4.320 0.003 0.000 0.217 36 A C 0.841 178.362 177.584 -0.104 0.000 1.216 36 A CA 0.078 52.036 52.037 -0.132 0.000 0.864 36 A CB 0.234 19.178 19.000 -0.092 0.000 0.902 36 A HN 0.333 nan 8.150 nan 0.000 0.499 37 T N -1.330 113.160 114.554 -0.107 0.000 2.901 37 T HA 0.507 4.859 4.350 0.003 0.000 0.293 37 T C -2.460 172.193 174.700 -0.078 0.000 1.084 37 T CA -1.222 60.847 62.100 -0.052 0.000 1.008 37 T CB 1.685 70.566 68.868 0.021 0.000 1.170 37 T HN -0.078 nan 8.240 nan 0.000 0.509 38 P HA 0.098 nan 4.420 nan 0.000 0.237 38 P C -0.279 176.938 177.300 -0.137 0.000 1.178 38 P CA -0.132 62.900 63.100 -0.114 0.000 0.766 38 P CB -0.024 31.622 31.700 -0.090 0.000 0.876 39 W N 1.769 122.947 121.300 -0.204 0.000 2.343 39 W HA -0.003 4.658 4.660 0.002 0.000 0.337 39 W C 0.721 177.170 176.519 -0.117 0.000 1.320 39 W CA 0.109 57.365 57.345 -0.149 0.000 1.290 39 W CB -0.179 29.257 29.460 -0.040 0.000 1.206 39 W HN -0.031 nan 8.180 nan 0.000 0.565 40 L N 4.788 125.750 121.223 -0.435 0.000 4.555 40 L HA -0.444 3.898 4.340 0.003 0.000 0.431 40 L C 0.584 177.444 176.870 -0.018 0.000 1.136 40 L CA 1.005 55.679 54.840 -0.275 0.000 0.972 40 L CB -2.791 38.984 42.059 -0.474 0.000 1.999 40 L HN 0.862 nan 8.230 nan 0.000 0.900 41 H N 0.000 118.999 119.070 -0.118 0.000 0.000 41 H HA 0.000 4.558 4.556 0.003 0.000 0.000 41 H CA 0.000 55.983 56.048 -0.108 0.000 0.000 41 H CB 0.000 29.729 29.762 -0.054 0.000 0.000 41 H HN 0.000 nan 8.280 nan 0.000 0.000