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 2kfh_1_B DATA FIRST_RESID 143 DATA SEQUENCE FNYESTGPFT 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 4.539 4.527 0.020 0.000 0.279 143 F C 0.000 175.830 175.800 0.051 0.000 0.967 143 F CA 0.000 58.013 58.000 0.022 0.000 1.383 143 F CB 0.000 39.004 39.000 0.007 0.000 1.145 144 N N 5.601 124.017 118.700 -0.472 0.000 2.497 144 N HA -0.007 4.660 4.740 -0.121 0.000 0.268 144 N C -2.078 173.258 175.510 -0.289 0.000 1.171 144 N CA 0.501 53.363 53.050 -0.314 0.000 0.948 144 N CB 0.605 38.918 38.487 -0.291 0.000 1.069 144 N HN 0.113 8.138 8.380 -0.591 0.000 0.460 145 Y N 1.588 121.784 120.300 -0.174 0.000 2.482 145 Y HA 0.061 4.553 4.550 -0.097 0.000 0.334 145 Y C -1.617 174.255 175.900 -0.048 0.000 1.091 145 Y CA -0.440 57.622 58.100 -0.064 0.000 1.027 145 Y CB 1.872 40.389 38.460 0.094 0.000 1.306 145 Y HN 0.109 8.412 8.280 0.039 0.000 0.446 146 E N 5.789 125.640 120.200 -0.581 0.000 2.334 146 E HA 0.293 4.506 4.350 -0.227 0.000 0.256 146 E C -1.887 174.406 176.600 -0.512 0.000 0.958 146 E CA -1.162 54.994 56.400 -0.406 0.000 0.821 146 E CB 2.382 31.903 29.700 -0.299 0.000 1.269 146 E HN 0.062 7.910 8.360 -0.855 0.000 0.413 147 S N -1.201 114.349 115.700 -0.249 0.000 3.148 147 S HA 0.225 4.579 4.470 -0.194 0.000 0.246 147 S C 0.832 175.365 174.600 -0.112 0.000 1.041 147 S CA 0.893 59.000 58.200 -0.154 0.000 0.813 147 S CB 1.724 64.896 63.200 -0.046 0.000 0.813 147 S HN 0.483 8.683 8.310 -0.184 0.000 0.546 148 T N -3.322 111.184 114.554 -0.080 0.000 3.516 148 T HA 0.330 4.646 4.350 -0.057 0.000 0.300 148 T C -0.633 174.039 174.700 -0.046 0.000 0.995 148 T CA -0.708 61.362 62.100 -0.050 0.000 0.982 148 T CB 0.655 69.515 68.868 -0.014 0.000 1.199 148 T HN -0.517 7.677 8.240 -0.076 0.000 0.481 149 G N 2.514 111.256 108.800 -0.096 0.000 2.335 149 G HA2 -0.141 3.732 3.960 -0.145 0.000 0.592 149 G HA3 -0.141 3.790 3.960 -0.049 0.000 0.592 149 G C -2.806 171.966 174.900 -0.214 0.000 1.442 149 G CA 0.079 45.106 45.100 -0.123 0.000 0.976 149 G HN -0.200 8.389 8.290 -0.134 -0.380 0.652 150 P HA 0.082 4.307 4.420 -0.326 0.000 0.242 150 P C -0.908 176.085 177.300 -0.511 0.000 1.197 150 P CA 1.122 63.918 63.100 -0.506 0.000 0.765 150 P CB 0.251 31.553 31.700 -0.663 0.000 0.936 151 F N -3.389 116.540 119.950 -0.035 0.000 2.553 151 F HA 0.210 4.724 4.527 -0.022 0.000 0.282 151 F C 0.478 176.265 175.800 -0.021 0.000 1.089 151 F CA -0.155 57.830 58.000 -0.024 0.000 1.411 151 F CB 0.005 38.993 39.000 -0.021 0.000 1.125 151 F HN -0.304 7.747 8.300 -0.250 0.098 0.610 152 T N -2.082 112.554 114.554 0.137 0.000 3.324 152 T HA -0.044 4.361 4.350 0.092 0.000 0.250 152 T C -0.341 174.381 174.700 0.036 0.000 1.059 152 T CA -0.936 61.212 62.100 0.080 0.000 0.951 152 T CB -0.054 68.851 68.868 0.061 0.000 1.030 152 T HN -0.534 7.765 8.240 0.099 0.000 0.576 153 A N 0.289 123.124 122.820 0.024 0.000 2.425 153 A HA -0.042 4.281 4.320 0.006 0.000 0.249 153 A C -0.044 177.562 177.584 0.037 0.000 1.084 153 A CA -0.031 52.016 52.037 0.016 0.000 0.781 153 A CB 0.890 19.891 19.000 0.001 0.000 1.019 153 A HN -0.316 7.741 8.150 0.032 0.113 0.490 154 K N 0.000 120.427 120.400 0.045 0.000 2.780 154 K HA 0.000 4.344 4.320 0.039 0.000 0.191 154 K CA 0.000 56.314 56.287 0.045 0.000 0.838 154 K CB 0.000 32.528 32.500 0.046 0.000 1.064 154 K HN 0.000 8.281 8.250 0.051 0.000 0.543