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_F DATA FIRST_RESID 4 DATA SEQUENCE HPQFE 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 0.069 0.000 0.993 4 H CA 0.000 56.116 56.048 0.113 0.000 1.023 4 H CB 0.000 29.883 29.762 0.201 0.000 1.292 5 P HA -0.132 nan 4.420 nan 0.000 0.219 5 P C 1.358 178.633 177.300 -0.041 0.000 1.146 5 P CA 1.138 64.195 63.100 -0.073 0.000 0.808 5 P CB 0.270 31.875 31.700 -0.158 0.000 0.779 6 Q N -1.308 118.491 119.800 -0.002 0.000 2.224 6 Q HA -0.085 4.253 4.340 -0.004 0.000 0.203 6 Q C 0.427 176.001 176.000 -0.710 0.000 0.970 6 Q CA 1.088 56.607 55.803 -0.473 0.000 0.865 6 Q CB -0.143 28.056 28.738 -0.899 0.000 0.922 6 Q HN 0.228 nan 8.270 nan 0.000 0.445 7 F N 0.068 120.081 119.950 0.106 0.000 2.735 7 F HA 0.278 4.804 4.527 -0.001 0.000 0.308 7 F C 0.276 176.104 175.800 0.046 0.000 1.112 7 F CA -0.649 57.385 58.000 0.057 0.000 1.235 7 F CB 0.315 39.341 39.000 0.043 0.000 1.027 7 F HN 0.055 nan 8.300 nan 0.000 0.528 8 E N 0.000 120.282 120.200 0.137 0.000 0.000 8 E HA 0.000 4.348 4.350 -0.004 0.000 0.000 8 E CA 0.000 56.457 56.400 0.096 0.000 0.000 8 E CB 0.000 29.736 29.700 0.060 0.000 0.000 8 E HN 0.000 nan 8.360 nan 0.000 0.000