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 1f0e_1_A DATA FIRST_RESID 1 DATA SEQUENCE KWKLFKKIPK FLHSAKKF 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 K HA 0.000 3.834 4.320 -0.810 0.000 0.191 1 K C 0.000 176.499 176.600 -0.168 0.000 0.988 1 K CA 0.000 56.034 56.287 -0.422 0.000 0.838 1 K CB 0.000 32.292 32.500 -0.347 0.000 1.064 2 W N -0.772 120.535 121.300 0.011 0.000 3.047 2 W HA 0.761 5.430 4.660 0.015 0.000 0.341 2 W C -1.805 174.728 176.519 0.024 0.000 1.225 2 W CA -0.836 56.518 57.345 0.015 0.000 1.150 2 W CB 1.396 30.864 29.460 0.013 0.000 1.470 2 W HN 0.154 7.672 8.180 -1.105 0.000 0.578 3 K N 1.178 121.800 120.400 0.370 0.000 3.204 3 K HA 0.041 4.564 4.320 0.338 0.000 0.196 3 K C 0.026 176.752 176.600 0.209 0.000 1.229 3 K CA -0.208 56.243 56.287 0.274 0.000 0.820 3 K CB 0.961 33.557 32.500 0.160 0.000 1.130 3 K HN -0.036 8.409 8.250 0.324 0.000 0.569 4 L N -0.596 120.739 121.223 0.187 0.000 2.275 4 L HA -0.082 4.297 4.340 0.064 0.000 0.215 4 L C 0.361 177.270 176.870 0.066 0.000 1.119 4 L CA 2.096 56.987 54.840 0.085 0.000 0.790 4 L CB -0.608 41.466 42.059 0.025 0.000 0.919 4 L HN -0.046 8.315 8.230 0.218 0.000 0.443 5 F N -1.265 118.679 119.950 -0.011 0.000 2.641 5 F HA -0.204 4.245 4.527 -0.130 0.000 0.298 5 F C 0.518 176.280 175.800 -0.062 0.000 1.146 5 F CA 1.825 59.778 58.000 -0.077 0.000 1.464 5 F CB -0.000 38.962 39.000 -0.064 0.000 1.101 5 F HN -0.207 8.242 8.300 0.312 0.038 0.585 6 K N -4.055 116.461 120.400 0.193 0.000 2.391 6 K HA 0.075 4.523 4.320 0.214 0.000 0.197 6 K C 0.143 176.801 176.600 0.096 0.000 1.087 6 K CA -0.015 56.372 56.287 0.167 0.000 1.012 6 K CB 1.365 33.963 32.500 0.163 0.000 0.925 6 K HN -0.246 7.910 8.250 0.182 0.203 0.547 7 K N -0.299 120.135 120.400 0.057 0.000 2.097 7 K HA -0.216 4.133 4.320 0.047 0.000 0.206 7 K C 0.946 177.555 176.600 0.014 0.000 1.049 7 K CA 1.801 58.108 56.287 0.033 0.000 0.933 7 K CB -0.125 32.384 32.500 0.016 0.000 0.717 7 K HN -0.873 7.283 8.250 0.059 0.130 0.442 8 I N 1.430 121.984 120.570 -0.026 0.000 2.792 8 I HA -0.114 4.034 4.170 -0.038 0.000 0.284 8 I C -1.031 175.125 176.117 0.066 0.000 1.166 8 I CA -0.701 60.581 61.300 -0.029 0.000 1.375 8 I CB -0.210 37.702 38.000 -0.147 0.000 1.421 8 I HN -0.709 7.448 8.210 -0.064 0.014 0.544 9 P HA -0.036 4.447 4.420 0.105 0.000 0.220 9 P C 0.889 178.252 177.300 0.104 0.000 1.154 9 P CA 1.656 64.806 63.100 0.083 0.000 0.830 9 P CB 0.508 32.238 31.700 0.050 0.000 0.803 10 K N -3.492 116.936 120.400 0.046 0.000 2.281 10 K HA -0.297 3.954 4.320 -0.114 0.000 0.203 10 K C 1.130 177.808 176.600 0.130 0.000 1.046 10 K CA 2.506 58.779 56.287 -0.024 0.000 0.938 10 K CB -1.687 30.749 32.500 -0.106 0.000 0.737 10 K HN 0.072 8.331 8.250 0.015 0.000 0.458 11 F N -0.161 119.784 119.950 -0.009 0.000 2.098 11 F HA -0.247 4.271 4.527 -0.015 0.000 0.294 11 F C 1.370 177.198 175.800 0.047 0.000 1.107 11 F CA 2.404 60.405 58.000 0.000 0.000 1.234 11 F CB 0.133 39.113 39.000 -0.035 0.000 1.002 11 F HN -0.891 7.510 8.300 0.257 0.053 0.472 12 L N -2.897 118.374 121.223 0.079 0.000 2.362 12 L HA -0.339 3.910 4.340 -0.151 0.000 0.219 12 L C 0.993 177.862 176.870 -0.002 0.000 1.134 12 L CA 2.115 56.942 54.840 -0.022 0.000 0.807 12 L CB -0.502 41.603 42.059 0.077 0.000 0.927 12 L HN -0.529 7.842 8.230 0.235 0.000 0.447 13 H N -1.062 117.977 119.070 -0.052 0.000 2.462 13 H HA -0.180 4.366 4.556 -0.016 0.000 0.292 13 H C 1.660 176.956 175.328 -0.052 0.000 1.049 13 H CA 3.254 59.283 56.048 -0.031 0.000 1.334 13 H CB 0.042 29.802 29.762 -0.003 0.000 1.404 13 H HN -0.215 8.092 8.280 0.200 0.093 0.544 14 S N -0.792 114.909 115.700 0.001 0.000 2.458 14 S HA -0.141 4.251 4.470 -0.130 0.000 0.223 14 S C 1.036 175.520 174.600 -0.194 0.000 1.019 14 S CA 1.531 59.660 58.200 -0.118 0.000 0.937 14 S CB 0.229 63.339 63.200 -0.150 0.000 0.788 14 S HN -0.439 7.757 8.310 0.059 0.150 0.511 15 A N 1.795 124.464 122.820 -0.250 0.000 1.883 15 A HA -0.297 3.889 4.320 -0.222 0.000 0.217 15 A C 2.430 179.982 177.584 -0.053 0.000 1.186 15 A CA 2.927 54.853 52.037 -0.185 0.000 0.624 15 A CB -0.307 18.581 19.000 -0.187 0.000 0.822 15 A HN -0.606 7.250 8.150 -0.268 0.133 0.444 16 K N -2.561 117.796 120.400 -0.073 0.000 2.296 16 K HA -0.153 4.153 4.320 -0.022 0.000 0.200 16 K C 1.181 177.757 176.600 -0.040 0.000 1.048 16 K CA 2.086 58.344 56.287 -0.048 0.000 0.966 16 K CB -0.257 32.203 32.500 -0.067 0.000 0.754 16 K HN -0.585 7.601 8.250 -0.106 0.000 0.466 17 K N -1.500 118.864 120.400 -0.059 0.000 2.458 17 K HA -0.058 4.230 4.320 -0.053 0.000 0.194 17 K C -1.035 175.670 176.600 0.174 0.000 1.024 17 K CA 0.216 56.495 56.287 -0.014 0.000 1.108 17 K CB 0.532 32.958 32.500 -0.123 0.000 0.846 17 K HN -0.535 7.494 8.250 -0.109 0.155 0.518 18 F N 0.000 119.890 119.950 -0.100 0.000 0.000 18 F HA 0.000 4.493 4.527 -0.057 0.000 0.000 18 F CA 0.000 57.958 58.000 -0.070 0.000 0.000 18 F CB 0.000 38.954 39.000 -0.077 0.000 0.000 18 F HN 0.000 8.211 8.300 0.188 0.202 0.000