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_E DATA FIRST_RESID 3 DATA SEQUENCE SHPQFE 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.685 174.600 0.142 0.000 1.055 3 S CA 0.000 58.270 58.200 0.116 0.000 1.107 3 S CB 0.000 63.237 63.200 0.062 0.000 0.593 4 H N 3.715 122.869 119.070 0.140 0.000 2.481 4 H HA 0.423 4.979 4.556 0.000 0.000 0.339 4 H C -1.951 173.376 175.328 -0.001 0.000 1.131 4 H CA -1.378 54.718 56.048 0.080 0.000 1.301 4 H CB 1.866 31.716 29.762 0.147 0.000 1.476 4 H HN 0.302 nan 8.280 nan 0.000 0.529 5 P HA -0.174 nan 4.420 nan 0.000 0.218 5 P C 1.378 178.620 177.300 -0.095 0.000 1.148 5 P CA 1.222 64.223 63.100 -0.166 0.000 0.822 5 P CB 0.152 31.702 31.700 -0.250 0.000 0.784 6 Q N -1.389 118.382 119.800 -0.049 0.000 2.297 6 Q HA -0.136 4.203 4.340 -0.001 0.000 0.208 6 Q C 0.432 176.098 176.000 -0.556 0.000 0.981 6 Q CA 1.192 56.716 55.803 -0.465 0.000 0.876 6 Q CB -0.237 27.886 28.738 -1.025 0.000 0.921 6 Q HN 0.233 nan 8.270 nan 0.000 0.446 7 F N 0.155 120.179 119.950 0.122 0.000 2.735 7 F HA 0.232 4.758 4.527 -0.001 0.000 0.308 7 F C 0.309 176.138 175.800 0.048 0.000 1.112 7 F CA -0.678 57.361 58.000 0.064 0.000 1.235 7 F CB 0.020 39.052 39.000 0.053 0.000 1.027 7 F HN 0.066 nan 8.300 nan 0.000 0.528 8 E N 0.000 120.282 120.200 0.137 0.000 2.725 8 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 8 E CA 0.000 56.456 56.400 0.094 0.000 0.976 8 E CB 0.000 29.726 29.700 0.043 0.000 0.812 8 E HN 0.000 nan 8.360 nan 0.000 0.440