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 1kl5_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 0.053 0.000 0.993 4 H CA 0.000 56.110 56.048 0.104 0.000 1.023 4 H CB 0.000 29.871 29.762 0.182 0.000 1.292 5 P HA -0.139 nan 4.420 nan 0.000 0.219 5 P C 1.384 178.656 177.300 -0.047 0.000 1.146 5 P CA 1.222 64.244 63.100 -0.130 0.000 0.808 5 P CB 0.214 31.776 31.700 -0.230 0.000 0.779 6 Q N -1.387 118.449 119.800 0.060 0.000 2.291 6 Q HA -0.095 4.645 4.340 0.667 0.000 0.205 6 Q C 0.475 176.074 176.000 -0.668 0.000 0.970 6 Q CA 1.100 56.653 55.803 -0.417 0.000 0.876 6 Q CB -0.152 28.116 28.738 -0.784 0.000 0.935 6 Q HN 0.216 nan 8.270 nan 0.000 0.455 7 F N 0.168 120.201 119.950 0.139 0.000 2.698 7 F HA 0.341 5.430 4.527 0.936 0.000 0.304 7 F C -0.100 175.733 175.800 0.055 0.000 1.108 7 F CA -0.608 57.435 58.000 0.072 0.000 1.263 7 F CB 0.374 39.408 39.000 0.056 0.000 1.013 7 F HN -0.059 nan 8.300 nan 0.000 0.532 8 E N 2.178 122.466 120.200 0.146 0.000 2.376 8 E HA 0.094 4.845 4.350 0.667 0.000 0.266 8 E C 0.184 176.827 176.600 0.073 0.000 1.009 8 E CA -0.013 56.442 56.400 0.093 0.000 0.902 8 E CB 0.662 30.385 29.700 0.039 0.000 0.972 8 E HN 0.026 nan 8.360 nan 0.000 0.439 9 K N 0.000 120.438 120.400 0.063 0.000 2.780 9 K HA 0.000 4.720 4.320 0.667 0.000 0.191 9 K CA 0.000 56.316 56.287 0.048 0.000 0.838 9 K CB 0.000 32.527 32.500 0.044 0.000 1.064 9 K HN 0.000 nan 8.250 nan 0.000 0.543