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 1mch_1_P DATA FIRST_RESID 1 DATA SEQUENCE QFHP 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.978 176.000 -0.037 0.000 1.003 1 Q CA 0.000 55.665 55.803 -0.230 0.000 1.022 1 Q CB 0.000 28.605 28.738 -0.222 0.000 1.108 2 F N 0.927 120.887 119.950 0.017 0.000 1.403 2 F HA -0.214 4.313 4.527 -0.000 0.000 0.067 2 F C -0.553 175.289 175.800 0.070 0.000 0.141 2 F CA 1.454 59.473 58.000 0.032 0.000 0.289 2 F CB -0.383 38.645 39.000 0.046 0.000 0.714 2 F HN 0.799 nan 8.300 nan 0.000 0.666 3 H N 1.972 121.258 119.070 0.360 0.000 3.174 3 H HA 0.358 4.914 4.556 -0.000 0.000 0.307 3 H C -2.350 173.070 175.328 0.154 0.000 1.116 3 H CA -0.020 56.130 56.048 0.170 0.000 1.489 3 H CB 0.929 30.737 29.762 0.077 0.000 2.104 3 H HN 0.963 nan 8.280 nan 0.000 0.414 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.110 63.100 0.016 0.000 0.800 4 P CB 0.000 31.664 31.700 -0.060 0.000 0.726