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_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 0.000 175.376 175.328 0.080 0.000 0.993 4 H CA 0.000 56.118 56.048 0.116 0.000 1.023 4 H CB 0.000 29.877 29.762 0.192 0.000 1.292 5 P HA -0.180 nan 4.420 nan 0.000 0.216 5 P C 1.484 178.729 177.300 -0.092 0.000 1.153 5 P CA 1.466 64.453 63.100 -0.188 0.000 0.858 5 P CB 0.174 31.693 31.700 -0.303 0.000 0.789 6 Q N -1.433 118.364 119.800 -0.004 0.000 2.248 6 Q HA -0.152 4.189 4.340 0.001 0.000 0.208 6 Q C 0.473 176.041 176.000 -0.720 0.000 0.984 6 Q CA 1.264 56.818 55.803 -0.415 0.000 0.875 6 Q CB -0.235 28.067 28.738 -0.726 0.000 0.910 6 Q HN 0.254 nan 8.270 nan 0.000 0.433 7 F N 0.655 120.694 119.950 0.147 0.000 2.735 7 F HA 0.207 4.734 4.527 0.000 0.000 0.308 7 F C -0.207 175.625 175.800 0.054 0.000 1.112 7 F CA -0.703 57.343 58.000 0.076 0.000 1.235 7 F CB 0.200 39.237 39.000 0.062 0.000 1.027 7 F HN 0.009 nan 8.300 nan 0.000 0.528 8 E N 1.179 121.465 120.200 0.143 0.000 2.384 8 E HA 0.104 4.455 4.350 0.001 0.000 0.266 8 E C 0.005 176.651 176.600 0.077 0.000 1.012 8 E CA -0.438 56.020 56.400 0.097 0.000 0.901 8 E CB 1.309 31.035 29.700 0.043 0.000 0.967 8 E HN 0.222 nan 8.360 nan 0.000 0.435 9 K N 0.000 120.441 120.400 0.069 0.000 2.780 9 K HA 0.000 4.321 4.320 0.001 0.000 0.191 9 K CA 0.000 56.318 56.287 0.051 0.000 0.838 9 K CB 0.000 32.525 32.500 0.042 0.000 1.064 9 K HN 0.000 nan 8.250 nan 0.000 0.543