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_H 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 0.000 175.377 175.328 0.081 0.000 0.993 4 H CA 0.000 56.121 56.048 0.121 0.000 1.023 4 H CB 0.000 29.877 29.762 0.191 0.000 1.292 5 P HA -0.191 nan 4.420 nan 0.000 0.217 5 P C 1.498 178.723 177.300 -0.124 0.000 1.151 5 P CA 1.500 64.468 63.100 -0.220 0.000 0.849 5 P CB 0.192 31.701 31.700 -0.318 0.000 0.787 6 Q N -1.268 118.502 119.800 -0.051 0.000 2.181 6 Q HA -0.150 4.191 4.340 0.001 0.000 0.205 6 Q C 0.702 176.242 176.000 -0.766 0.000 0.980 6 Q CA 1.303 56.843 55.803 -0.438 0.000 0.862 6 Q CB -0.262 28.031 28.738 -0.741 0.000 0.905 6 Q HN 0.244 nan 8.270 nan 0.000 0.429 7 F N 0.968 121.013 119.950 0.157 0.000 2.654 7 F HA 0.205 4.732 4.527 -0.000 0.000 0.303 7 F C 0.078 175.912 175.800 0.056 0.000 1.099 7 F CA -0.595 57.453 58.000 0.081 0.000 1.270 7 F CB 0.053 39.094 39.000 0.067 0.000 1.024 7 F HN 0.047 nan 8.300 nan 0.000 0.548 8 E N 1.680 121.954 120.200 0.122 0.000 2.398 8 E HA 0.111 4.462 4.350 0.001 0.000 0.263 8 E C -0.136 176.502 176.600 0.063 0.000 1.046 8 E CA -0.421 56.028 56.400 0.082 0.000 0.908 8 E CB 1.430 31.148 29.700 0.030 0.000 0.963 8 E HN 0.320 nan 8.360 nan 0.000 0.431 9 K N 0.000 120.434 120.400 0.056 0.000 2.780 9 K HA 0.000 4.321 4.320 0.001 0.000 0.191 9 K CA 0.000 56.313 56.287 0.044 0.000 0.838 9 K CB 0.000 32.528 32.500 0.046 0.000 1.064 9 K HN 0.000 nan 8.250 nan 0.000 0.543