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_F 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 0.000 175.369 175.328 0.068 0.000 0.993 4 H CA 0.000 56.117 56.048 0.116 0.000 1.023 4 H CB 0.000 29.884 29.762 0.203 0.000 1.292 5 P HA -0.173 nan 4.420 nan 0.000 0.216 5 P C 1.421 178.683 177.300 -0.064 0.000 1.150 5 P CA 1.354 64.391 63.100 -0.105 0.000 0.843 5 P CB 0.218 31.804 31.700 -0.190 0.000 0.787 6 Q N -1.311 118.467 119.800 -0.036 0.000 2.226 6 Q HA -0.112 4.225 4.340 -0.004 0.000 0.204 6 Q C 0.523 176.061 176.000 -0.770 0.000 0.975 6 Q CA 1.129 56.626 55.803 -0.511 0.000 0.866 6 Q CB -0.193 27.986 28.738 -0.932 0.000 0.915 6 Q HN 0.240 nan 8.270 nan 0.000 0.440 7 F N 0.632 120.654 119.950 0.120 0.000 2.698 7 F HA 0.237 4.763 4.527 -0.001 0.000 0.304 7 F C 0.172 176.001 175.800 0.049 0.000 1.108 7 F CA -0.700 57.337 58.000 0.063 0.000 1.263 7 F CB 0.154 39.182 39.000 0.047 0.000 1.013 7 F HN 0.053 nan 8.300 nan 0.000 0.532 8 E N 1.868 122.142 120.200 0.124 0.000 2.342 8 E HA 0.333 4.680 4.350 -0.004 0.000 0.257 8 E C -0.178 176.459 176.600 0.062 0.000 1.150 8 E CA -0.825 55.628 56.400 0.089 0.000 0.926 8 E CB 1.105 30.832 29.700 0.046 0.000 1.074 8 E HN -0.026 nan 8.360 nan 0.000 0.449 9 K N 0.000 120.429 120.400 0.049 0.000 2.780 9 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 9 K CA 0.000 56.309 56.287 0.037 0.000 0.838 9 K CB 0.000 32.523 32.500 0.038 0.000 1.064 9 K HN 0.000 nan 8.250 nan 0.000 0.543