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 1kyf_1_P DATA FIRST_RESID 628 DATA SEQUENCE SDPFK 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 628 S HA 0.000 nan 4.470 nan 0.000 0.327 628 S C 0.000 174.614 174.600 0.023 0.000 1.055 628 S CA 0.000 58.209 58.200 0.016 0.000 1.107 628 S CB 0.000 63.212 63.200 0.020 0.000 0.593 629 D N 4.027 124.453 120.400 0.043 0.000 2.368 629 D HA 0.196 4.835 4.640 -0.001 0.000 0.268 629 D C -1.485 174.851 176.300 0.061 0.000 1.298 629 D CA -1.277 52.773 54.000 0.082 0.000 0.938 629 D CB 1.511 42.371 40.800 0.100 0.000 1.101 629 D HN 0.202 nan 8.370 nan 0.000 0.509 630 P HA -0.061 nan 4.420 nan 0.000 0.230 630 P C 0.629 177.830 177.300 -0.165 0.000 1.158 630 P CA 0.501 63.525 63.100 -0.126 0.000 0.769 630 P CB -0.050 31.506 31.700 -0.240 0.000 0.807 631 F N 0.344 120.294 119.950 -0.000 0.000 2.663 631 F HA 0.295 4.822 4.527 -0.000 0.000 0.299 631 F C 1.229 177.029 175.800 -0.000 0.000 1.143 631 F CA -0.155 57.844 58.000 -0.000 0.000 1.387 631 F CB -0.267 38.733 39.000 -0.000 0.000 1.019 631 F HN -0.123 nan 8.300 nan 0.000 0.523 632 K N 0.000 120.475 120.400 0.126 0.000 0.000 632 K HA 0.000 4.319 4.320 -0.001 0.000 0.000 632 K CA 0.000 56.334 56.287 0.078 0.000 0.000 632 K CB 0.000 32.544 32.500 0.072 0.000 0.000 632 K HN 0.000 nan 8.250 nan 0.000 0.000