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 1nkz_1_F 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 0.000 177.581 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 T N 1.774 116.326 114.554 -0.004 0.000 2.923 2 T HA 0.277 4.627 4.350 0.000 0.000 0.320 2 T C 0.318 175.016 174.700 -0.004 0.000 1.074 2 T CA 1.012 63.110 62.100 -0.004 0.000 1.131 2 T CB -0.484 68.381 68.868 -0.005 0.000 1.058 2 T HN 0.440 nan 8.240 nan 0.000 0.535 3 L N 1.970 123.191 121.223 -0.004 0.000 2.304 3 L HA 0.510 4.850 4.340 0.000 0.000 0.268 3 L C 1.246 178.114 176.870 -0.003 0.000 1.010 3 L CA -1.274 53.565 54.840 -0.002 0.000 0.813 3 L CB 1.631 43.691 42.059 0.001 0.000 1.315 3 L HN 0.716 nan 8.230 nan 0.000 0.445 4 T N -2.067 112.486 114.554 -0.002 0.000 2.748 4 T HA 0.190 4.540 4.350 0.000 0.000 0.304 4 T C 1.145 175.844 174.700 -0.002 0.000 1.041 4 T CA 0.027 62.126 62.100 -0.002 0.000 1.033 4 T CB 0.995 69.863 68.868 0.000 0.000 0.995 4 T HN 0.665 nan 8.240 nan 0.000 0.536 5 A N -0.010 122.808 122.820 -0.003 0.000 1.908 5 A HA -0.096 4.224 4.320 0.000 0.000 0.218 5 A C 2.347 179.932 177.584 0.002 0.000 1.181 5 A CA 1.961 53.995 52.037 -0.005 0.000 0.627 5 A CB -1.176 17.821 19.000 -0.006 0.000 0.818 5 A HN 1.039 nan 8.150 nan 0.000 0.445 6 E N -0.544 119.660 120.200 0.006 0.000 2.051 6 E HA -0.247 4.103 4.350 0.000 0.000 0.192 6 E C 2.188 178.801 176.600 0.022 0.000 0.991 6 E CA 1.465 57.874 56.400 0.014 0.000 0.799 6 E CB -0.137 29.571 29.700 0.013 0.000 0.748 6 E HN 0.753 nan 8.360 nan 0.000 0.449 7 Q N -0.348 119.462 119.800 0.016 0.000 2.230 7 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 7 Q C 2.196 178.213 176.000 0.028 0.000 0.963 7 Q CA 1.096 56.910 55.803 0.019 0.000 0.866 7 Q CB 0.054 28.796 28.738 0.008 0.000 0.931 7 Q HN 0.122 nan 8.270 nan 0.000 0.452 8 S N 0.381 116.094 115.700 0.021 0.000 2.368 8 S HA -0.163 4.308 4.470 0.000 0.000 0.224 8 S C 1.719 176.351 174.600 0.052 0.000 1.029 8 S CA 1.000 59.215 58.200 0.024 0.000 0.988 8 S CB 0.023 63.219 63.200 -0.006 0.000 0.838 8 S HN 0.297 nan 8.310 nan 0.000 0.462 9 E N 0.835 121.062 120.200 0.046 0.000 2.107 9 E HA -0.097 4.253 4.350 0.000 0.000 0.191 9 E C 2.077 178.746 176.600 0.116 0.000 0.982 9 E CA 0.872 57.316 56.400 0.072 0.000 0.809 9 E CB -0.282 29.445 29.700 0.044 0.000 0.756 9 E HN 0.682 nan 8.360 nan 0.000 0.459 10 E N 0.750 121.009 120.200 0.099 0.000 2.077 10 E HA -0.189 4.162 4.350 0.000 0.000 0.193 10 E C 2.148 178.865 176.600 0.195 0.000 0.989 10 E CA 0.714 57.192 56.400 0.131 0.000 0.800 10 E CB -0.119 29.637 29.700 0.093 0.000 0.746 10 E HN 0.038 nan 8.360 nan 0.000 0.452 11 L N 0.509 121.816 121.223 0.140 0.000 2.046 11 L HA -0.180 4.160 4.340 0.000 0.000 0.208 11 L C 2.194 179.196 176.870 0.220 0.000 1.077 11 L CA 2.005 56.927 54.840 0.137 0.000 0.747 11 L CB -0.543 41.560 42.059 0.074 0.000 0.896 11 L HN 0.109 nan 8.230 nan 0.000 0.432 12 H N -0.356 118.769 119.070 0.091 0.000 2.457 12 H HA -0.096 4.460 4.556 0.000 0.000 0.294 12 H C 2.141 177.519 175.328 0.083 0.000 1.064 12 H CA 1.665 57.757 56.048 0.074 0.000 1.330 12 H CB 0.114 29.901 29.762 0.042 0.000 1.395 12 H HN 0.331 nan 8.280 nan 0.000 0.541 13 K N -0.751 119.740 120.400 0.151 0.000 2.103 13 K HA -0.205 4.115 4.320 0.000 0.000 0.207 13 K C 1.649 178.222 176.600 -0.045 0.000 1.048 13 K CA 1.670 57.977 56.287 0.034 0.000 0.930 13 K CB -0.182 32.334 32.500 0.027 0.000 0.716 13 K HN 0.364 nan 8.250 nan 0.000 0.444 14 Y N 0.057 120.339 120.300 -0.031 0.000 2.314 14 Y HA -0.173 4.377 4.550 -0.000 0.000 0.293 14 Y C 2.173 178.030 175.900 -0.072 0.000 1.129 14 Y CA 0.657 58.735 58.100 -0.036 0.000 1.201 14 Y CB -0.206 38.246 38.460 -0.014 0.000 0.999 14 Y HN -0.185 nan 8.280 nan 0.000 0.541 15 V N -0.368 119.556 119.914 0.015 0.000 2.358 15 V HA -0.277 3.843 4.120 0.000 0.000 0.246 15 V C 2.202 178.187 176.094 -0.181 0.000 1.047 15 V CA 1.266 63.497 62.300 -0.115 0.000 1.035 15 V CB -0.533 31.149 31.823 -0.235 0.000 0.658 15 V HN 0.306 nan 8.190 nan 0.000 0.452 16 I N 0.369 120.783 120.570 -0.261 0.000 2.179 16 I HA -0.198 3.972 4.170 0.000 0.000 0.242 16 I C 2.329 178.391 176.117 -0.091 0.000 1.088 16 I CA 1.686 62.882 61.300 -0.174 0.000 1.357 16 I CB -1.308 36.603 38.000 -0.149 0.000 1.051 16 I HN 0.338 nan 8.210 nan 0.000 0.409 17 D N 0.871 121.214 120.400 -0.095 0.000 2.123 17 D HA -0.134 4.507 4.640 0.000 0.000 0.196 17 D C 2.253 178.534 176.300 -0.031 0.000 0.992 17 D CA 1.581 55.532 54.000 -0.081 0.000 0.833 17 D CB -0.484 40.224 40.800 -0.153 0.000 0.954 17 D HN 0.382 nan 8.370 nan 0.000 0.455 18 G N -0.121 108.673 108.800 -0.010 0.000 2.402 18 G HA2 -0.229 3.732 3.960 0.000 0.000 0.216 18 G HA3 -0.229 3.732 3.960 0.000 0.000 0.216 18 G C 1.707 176.643 174.900 0.061 0.000 1.162 18 G CA 1.380 46.502 45.100 0.037 0.000 0.777 18 G HN 0.227 nan 8.290 nan 0.000 0.539 19 T N 0.698 115.263 114.554 0.018 0.000 2.720 19 T HA -0.111 4.240 4.350 0.000 0.000 0.268 19 T C 2.501 177.251 174.700 0.083 0.000 1.037 19 T CA 1.296 63.415 62.100 0.031 0.000 1.144 19 T CB -0.143 68.707 68.868 -0.030 0.000 0.864 19 T HN 0.267 nan 8.240 nan 0.000 0.444 20 R N 0.271 120.795 120.500 0.041 0.000 2.092 20 R HA -0.012 4.328 4.340 0.000 0.000 0.231 20 R C 2.521 178.855 176.300 0.056 0.000 1.119 20 R CA 0.811 56.934 56.100 0.039 0.000 0.970 20 R CB -0.653 29.649 30.300 0.004 0.000 0.864 20 R HN 0.224 nan 8.270 nan 0.000 0.440 21 V N 0.642 120.592 119.914 0.059 0.000 2.287 21 V HA -0.273 3.848 4.120 0.000 0.000 0.248 21 V C 1.903 178.044 176.094 0.079 0.000 1.053 21 V CA 1.878 64.211 62.300 0.055 0.000 1.027 21 V CB -0.532 31.320 31.823 0.050 0.000 0.646 21 V HN 0.227 nan 8.190 nan 0.000 0.447 22 F N 0.180 120.133 119.950 0.005 0.000 2.095 22 F HA -0.248 4.279 4.527 -0.001 0.000 0.298 22 F C 2.162 177.975 175.800 0.021 0.000 1.104 22 F CA 2.070 60.079 58.000 0.014 0.000 1.232 22 F CB -0.212 38.795 39.000 0.011 0.000 0.987 22 F HN 0.140 nan 8.300 nan 0.000 0.475 23 L N 0.602 121.973 121.223 0.246 0.000 2.012 23 L HA -0.026 4.315 4.340 0.000 0.000 0.210 23 L C 2.423 179.325 176.870 0.053 0.000 1.073 23 L CA 2.315 57.245 54.840 0.150 0.000 0.748 23 L CB -1.589 40.532 42.059 0.104 0.000 0.891 23 L HN 0.181 nan 8.230 nan 0.000 0.431 24 G N -0.278 108.539 108.800 0.028 0.000 2.446 24 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 24 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 24 G C 1.589 176.481 174.900 -0.013 0.000 1.168 24 G CA 1.193 46.295 45.100 0.004 0.000 0.771 24 G HN 0.460 nan 8.290 nan 0.000 0.551 25 L N 0.667 121.854 121.223 -0.059 0.000 2.083 25 L HA -0.022 4.318 4.340 0.000 0.000 0.209 25 L C 3.392 180.217 176.870 -0.076 0.000 1.083 25 L CA 0.956 55.740 54.840 -0.093 0.000 0.752 25 L CB -0.421 41.531 42.059 -0.179 0.000 0.899 25 L HN 0.302 nan 8.230 nan 0.000 0.433 26 A N 0.120 122.882 122.820 -0.097 0.000 1.933 26 A HA -0.137 4.183 4.320 0.000 0.000 0.218 26 A C 2.282 180.001 177.584 0.226 0.000 1.175 26 A CA 1.274 53.343 52.037 0.053 0.000 0.628 26 A CB -0.603 18.448 19.000 0.086 0.000 0.814 26 A HN 0.339 nan 8.150 nan 0.000 0.444 27 L N -0.628 120.665 121.223 0.116 0.000 2.017 27 L HA -0.173 4.167 4.340 0.000 0.000 0.208 27 L C 2.560 179.543 176.870 0.189 0.000 1.073 27 L CA 1.183 56.100 54.840 0.127 0.000 0.745 27 L CB -0.577 41.513 42.059 0.050 0.000 0.894 27 L HN 0.251 nan 8.230 nan 0.000 0.432 28 V N 0.103 120.095 119.914 0.129 0.000 2.287 28 V HA -0.338 3.783 4.120 0.000 0.000 0.248 28 V C 2.749 178.966 176.094 0.206 0.000 1.053 28 V CA 1.937 64.328 62.300 0.153 0.000 1.027 28 V CB -0.952 30.916 31.823 0.074 0.000 0.646 28 V HN 0.509 nan 8.190 nan 0.000 0.447 29 A N -0.839 122.064 122.820 0.137 0.000 1.902 29 A HA -0.267 4.053 4.320 0.000 0.000 0.217 29 A C 1.994 179.628 177.584 0.085 0.000 1.181 29 A CA 2.223 54.302 52.037 0.071 0.000 0.623 29 A CB -0.799 18.185 19.000 -0.026 0.000 0.818 29 A HN 0.695 nan 8.150 nan 0.000 0.443 30 H N -2.278 116.882 119.070 0.150 0.000 2.389 30 H HA -0.035 4.521 4.556 0.000 0.000 0.299 30 H C 1.675 177.211 175.328 0.347 0.000 1.081 30 H CA 1.756 57.948 56.048 0.240 0.000 1.345 30 H CB -0.308 29.597 29.762 0.238 0.000 1.393 30 H HN 0.580 nan 8.280 nan 0.000 0.520 31 F N 0.936 121.057 119.950 0.284 0.000 2.102 31 F HA -0.172 4.356 4.527 0.001 0.000 0.298 31 F C 1.819 177.772 175.800 0.255 0.000 1.105 31 F CA 1.214 59.361 58.000 0.245 0.000 1.239 31 F CB -0.443 38.642 39.000 0.143 0.000 0.991 31 F HN 0.041 nan 8.300 nan 0.000 0.474 32 L N -0.143 121.165 121.223 0.141 0.000 2.083 32 L HA -0.196 4.144 4.340 0.000 0.000 0.209 32 L C 2.759 179.622 176.870 -0.012 0.000 1.083 32 L CA 1.162 56.005 54.840 0.005 0.000 0.752 32 L CB -1.219 40.885 42.059 0.075 0.000 0.899 32 L HN 0.261 nan 8.230 nan 0.000 0.433 33 A N -0.228 122.639 122.820 0.079 0.000 1.929 33 A HA -0.225 4.095 4.320 0.000 0.000 0.216 33 A C 2.159 179.886 177.584 0.239 0.000 1.176 33 A CA 1.094 53.199 52.037 0.112 0.000 0.628 33 A CB -0.732 18.302 19.000 0.057 0.000 0.816 33 A HN 0.402 nan 8.150 nan 0.000 0.444 34 F N 1.617 121.678 119.950 0.186 0.000 2.126 34 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 34 F C 2.314 178.029 175.800 -0.141 0.000 1.096 34 F CA 1.981 59.998 58.000 0.028 0.000 1.255 34 F CB -0.287 38.646 39.000 -0.112 0.000 0.997 34 F HN 0.185 nan 8.300 nan 0.000 0.479 35 S N -0.181 115.308 115.700 -0.351 0.000 2.436 35 S HA 0.101 4.571 4.470 0.000 0.000 0.228 35 S C 1.857 176.282 174.600 -0.292 0.000 1.014 35 S CA 0.808 58.735 58.200 -0.454 0.000 0.950 35 S CB -0.293 62.631 63.200 -0.461 0.000 0.784 35 S HN 0.509 nan 8.310 nan 0.000 0.504 36 A N 0.106 122.820 122.820 -0.177 0.000 2.469 36 A HA 0.445 4.765 4.320 0.000 0.000 0.245 36 A C 0.803 178.346 177.584 -0.068 0.000 1.221 36 A CA -0.022 51.952 52.037 -0.106 0.000 0.946 36 A CB 0.479 19.439 19.000 -0.066 0.000 1.049 36 A HN 0.295 nan 8.150 nan 0.000 0.529 37 T N -0.431 114.093 114.554 -0.049 0.000 2.930 37 T HA 0.488 4.838 4.350 0.000 0.000 0.290 37 T C -2.223 172.495 174.700 0.031 0.000 1.052 37 T CA -1.007 61.103 62.100 0.017 0.000 1.017 37 T CB 1.712 70.629 68.868 0.081 0.000 1.137 37 T HN -0.071 nan 8.240 nan 0.000 0.511 38 P HA 0.072 nan 4.420 nan 0.000 0.233 38 P C -0.287 177.138 177.300 0.209 0.000 1.167 38 P CA -0.091 63.071 63.100 0.103 0.000 0.770 38 P CB 0.074 31.833 31.700 0.099 0.000 0.837 39 W N 1.790 123.103 121.300 0.023 0.000 2.343 39 W HA -0.006 4.654 4.660 0.001 0.000 0.337 39 W C 0.615 177.126 176.519 -0.014 0.000 1.320 39 W CA 0.225 57.594 57.345 0.041 0.000 1.290 39 W CB -0.184 29.302 29.460 0.045 0.000 1.206 39 W HN -0.023 nan 8.180 nan 0.000 0.565 40 L N 5.007 125.934 121.223 -0.494 0.000 4.625 40 L HA -0.425 3.915 4.340 0.000 0.000 0.428 40 L C 0.873 177.311 176.870 -0.721 0.000 1.129 40 L CA 0.886 55.262 54.840 -0.773 0.000 0.978 40 L CB -2.982 38.647 42.059 -0.716 0.000 2.043 40 L HN 0.901 nan 8.230 nan 0.000 0.847 41 H N 0.000 119.007 119.070 -0.105 0.000 0.000 41 H HA 0.000 4.556 4.556 0.000 0.000 0.000 41 H CA 0.000 55.991 56.048 -0.095 0.000 0.000 41 H CB 0.000 29.733 29.762 -0.049 0.000 0.000 41 H HN 0.000 nan 8.280 nan 0.000 0.000