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 2kfg_1_B DATA FIRST_RESID 143 DATA SEQUENCE FNYESTDPFT AK 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 143 F HA 0.000 4.491 4.527 -0.060 0.000 0.279 143 F C 0.000 175.743 175.800 -0.096 0.000 0.967 143 F CA 0.000 57.962 58.000 -0.064 0.000 1.383 143 F CB 0.000 38.955 39.000 -0.075 0.000 1.145 144 N N 2.829 121.549 118.700 0.034 0.000 2.466 144 N HA 0.098 4.796 4.740 -0.070 0.000 0.263 144 N C -0.742 174.437 175.510 -0.552 0.000 1.178 144 N CA -0.151 52.764 53.050 -0.225 0.000 0.983 144 N CB -1.441 36.840 38.487 -0.343 0.000 1.331 144 N HN 0.068 8.512 8.380 0.106 0.000 0.500 145 Y N 0.333 120.684 120.300 0.086 0.000 3.187 145 Y HA -0.383 4.207 4.550 0.066 0.000 0.359 145 Y C -0.966 174.973 175.900 0.066 0.000 1.065 145 Y CA 0.757 58.897 58.100 0.067 0.000 1.245 145 Y CB -0.936 37.552 38.460 0.046 0.000 0.965 145 Y HN -0.449 7.897 8.280 0.111 0.000 0.597 146 E N -2.758 117.672 120.200 0.383 0.000 2.904 146 E HA 0.025 4.460 4.350 0.142 0.000 0.162 146 E C -1.473 175.263 176.600 0.226 0.000 0.909 146 E CA -0.449 56.080 56.400 0.216 0.000 1.368 146 E CB 0.767 30.544 29.700 0.128 0.000 1.007 146 E HN 0.070 8.721 8.360 0.486 0.000 0.451 147 S N 1.107 117.003 115.700 0.327 0.000 2.452 147 S HA 0.168 4.704 4.470 0.110 0.000 0.284 147 S C -0.095 174.574 174.600 0.115 0.000 1.171 147 S CA 0.653 58.933 58.200 0.134 0.000 1.064 147 S CB 0.639 63.827 63.200 -0.020 0.000 0.967 147 S HN -0.366 8.342 8.310 0.662 0.000 0.484 148 T N 4.065 118.663 114.554 0.073 0.000 3.328 148 T HA 0.207 4.579 4.350 0.036 0.000 0.305 148 T C -0.955 173.744 174.700 -0.002 0.000 0.939 148 T CA -0.885 61.239 62.100 0.040 0.000 0.950 148 T CB 0.703 69.599 68.868 0.046 0.000 1.182 148 T HN 0.571 8.855 8.240 0.074 0.000 0.545 149 D N 2.157 122.560 120.400 0.005 0.000 2.283 149 D HA 0.301 4.902 4.640 -0.065 0.000 0.248 149 D C -0.018 176.179 176.300 -0.172 0.000 1.072 149 D CA -2.520 51.457 54.000 -0.038 0.000 0.929 149 D CB 0.261 41.138 40.800 0.130 0.000 1.182 149 D HN -0.466 7.924 8.370 0.033 0.000 0.433 150 P HA 0.006 4.254 4.420 -0.287 0.000 0.239 150 P C -1.178 175.805 177.300 -0.527 0.000 1.184 150 P CA 0.501 63.297 63.100 -0.507 0.000 0.760 150 P CB 0.133 31.454 31.700 -0.632 0.000 0.884 151 F N -3.018 116.925 119.950 -0.011 0.000 2.343 151 F HA 0.158 4.678 4.527 -0.012 0.000 0.286 151 F C 1.249 177.037 175.800 -0.021 0.000 1.057 151 F CA 0.842 58.834 58.000 -0.013 0.000 1.365 151 F CB 0.481 39.476 39.000 -0.009 0.000 1.114 151 F HN -0.567 7.662 8.300 -0.294 -0.105 0.545 152 T N -1.272 113.365 114.554 0.138 0.000 3.366 152 T HA -0.071 4.316 4.350 0.062 0.000 0.249 152 T C 0.357 175.049 174.700 -0.014 0.000 1.028 152 T CA -0.130 62.002 62.100 0.054 0.000 0.938 152 T CB -0.514 68.376 68.868 0.036 0.000 1.046 152 T HN 0.206 8.919 8.240 0.146 -0.385 0.587 153 A N -1.027 121.780 122.820 -0.021 0.000 2.308 153 A HA 0.174 4.458 4.320 -0.061 0.000 0.217 153 A C -0.595 176.969 177.584 -0.033 0.000 1.216 153 A CA 0.396 52.405 52.037 -0.045 0.000 0.864 153 A CB 0.208 19.172 19.000 -0.059 0.000 0.902 153 A HN 0.299 8.333 8.150 -0.007 0.112 0.499 154 K N 0.000 120.391 120.400 -0.015 0.000 2.780 154 K HA 0.000 4.310 4.320 -0.017 0.000 0.191 154 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 154 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 154 K HN 0.000 8.182 8.250 -0.002 0.067 0.543