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 1zkf_1_D DATA FIRST_RESID 2 DATA SEQUENCE AGPF 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 0.000 177.612 177.584 0.046 0.000 1.274 2 A CA 0.000 52.056 52.037 0.031 0.000 0.836 2 A CB 0.000 19.014 19.000 0.023 0.000 0.831 3 G N 1.368 110.202 108.800 0.056 0.000 2.468 3 G HA2 0.588 4.548 3.960 -0.000 0.000 0.264 3 G HA3 0.588 4.548 3.960 -0.000 0.000 0.264 3 G C -1.553 173.382 174.900 0.057 0.000 1.460 3 G CA -0.351 44.798 45.100 0.082 0.000 1.060 3 G HN 0.807 nan 8.290 nan 0.000 0.543 4 P HA 0.182 nan 4.420 nan 0.000 0.271 4 P C -0.540 176.837 177.300 0.129 0.000 1.216 4 P CA -0.341 62.811 63.100 0.086 0.000 0.776 4 P CB 0.862 32.595 31.700 0.054 0.000 0.881 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 nan 8.300 nan 0.000 0.574