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 1kl3_1_G DATA FIRST_RESID 4 DATA SEQUENCE HPQFEK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.360 175.328 0.054 0.000 0.993 4 H CA 0.000 56.112 56.048 0.106 0.000 1.023 4 H CB 0.000 29.878 29.762 0.194 0.000 1.292 5 P HA -0.160 nan 4.420 nan 0.000 0.217 5 P C 1.469 178.735 177.300 -0.057 0.000 1.148 5 P CA 1.297 64.311 63.100 -0.143 0.000 0.828 5 P CB 0.203 31.762 31.700 -0.235 0.000 0.783 6 Q N -1.302 118.513 119.800 0.026 0.000 2.181 6 Q HA -0.146 4.551 4.340 0.595 0.000 0.205 6 Q C 0.611 176.233 176.000 -0.629 0.000 0.980 6 Q CA 1.310 56.847 55.803 -0.443 0.000 0.862 6 Q CB -0.233 27.953 28.738 -0.920 0.000 0.905 6 Q HN 0.230 nan 8.270 nan 0.000 0.429 7 F N 0.474 120.506 119.950 0.137 0.000 2.683 7 F HA 0.219 5.269 4.527 0.872 0.000 0.306 7 F C 0.081 175.913 175.800 0.053 0.000 1.102 7 F CA -0.614 57.429 58.000 0.072 0.000 1.244 7 F CB 0.177 39.213 39.000 0.060 0.000 1.029 7 F HN 0.046 nan 8.300 nan 0.000 0.545 8 E N 1.324 121.611 120.200 0.145 0.000 2.374 8 E HA 0.302 5.009 4.350 0.595 0.000 0.260 8 E C -0.267 176.375 176.600 0.070 0.000 1.101 8 E CA -0.598 55.860 56.400 0.097 0.000 0.907 8 E CB 1.171 30.899 29.700 0.047 0.000 1.014 8 E HN 0.005 nan 8.360 nan 0.000 0.427 9 K N 0.000 120.433 120.400 0.055 0.000 2.780 9 K HA 0.000 4.677 4.320 0.595 0.000 0.191 9 K CA 0.000 56.312 56.287 0.041 0.000 0.838 9 K CB 0.000 32.524 32.500 0.041 0.000 1.064 9 K HN 0.000 nan 8.250 nan 0.000 0.543