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 1s5p_1_B DATA FIRST_RESID 12 DATA SEQUENCE KGGAXRHR 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.600 176.600 -0.001 0.000 0.988 12 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 12 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 13 G N 0.449 109.248 108.800 -0.001 0.000 2.317 13 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.227 13 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.227 13 G C 0.790 175.689 174.900 -0.001 0.000 1.042 13 G CA 0.596 45.695 45.100 -0.002 0.000 0.623 13 G HN 1.846 nan 8.290 nan 0.000 0.509 14 G N -0.240 108.560 108.800 -0.000 0.000 2.760 14 G HA2 0.406 4.366 3.960 -0.000 0.000 0.246 14 G HA3 0.406 4.366 3.960 -0.000 0.000 0.246 14 G C 0.480 175.382 174.900 0.003 0.000 1.359 14 G CA 1.020 46.121 45.100 0.001 0.000 0.861 14 G HN 2.196 nan 8.290 nan 0.000 0.541 18 H N 1.665 120.735 119.070 -0.000 0.000 2.505 18 H HA 0.380 4.936 4.556 -0.000 0.000 0.338 18 H C -0.632 174.696 175.328 -0.000 0.000 1.057 18 H CA -0.648 55.400 56.048 -0.000 0.000 1.202 18 H CB 1.886 31.648 29.762 -0.000 0.000 1.466 18 H HN 0.617 nan 8.280 nan 0.000 0.499 19 R N 0.000 120.263 120.500 -0.394 0.000 2.786 19 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 19 R CA 0.000 55.985 56.100 -0.192 0.000 0.921 19 R CB 0.000 30.167 30.300 -0.222 0.000 0.687 19 R HN 0.000 nan 8.270 nan 0.000 0.535