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 1rmh_1_D DATA FIRST_RESID 2 DATA SEQUENCE AAPF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.459 177.584 -0.209 0.000 1.274 2 A CA 0.000 52.022 52.037 -0.024 0.000 0.836 2 A CB 0.000 19.050 19.000 0.083 0.000 0.831 3 A N 1.010 123.568 122.820 -0.438 0.000 2.304 3 A HA 0.637 nan 4.320 nan 0.000 0.301 3 A C -2.170 175.182 177.584 -0.387 0.000 1.132 3 A CA -1.117 50.421 52.037 -0.832 0.000 0.819 3 A CB -0.465 18.056 19.000 -0.798 0.000 1.094 3 A HN 0.116 8.100 8.150 -0.277 0.000 0.492 4 P HA 0.544 nan 4.420 nan 0.000 0.288 4 P C -1.652 175.475 177.300 -0.288 0.000 1.267 4 P CA -0.150 62.750 63.100 -0.334 0.000 0.815 4 P CB 0.845 32.453 31.700 -0.153 0.000 0.989 5 F N 0.000 119.950 119.950 -0.000 0.000 2.286 5 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 5 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 5 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 5 F HN 0.000 8.170 8.300 -0.217 0.000 0.574