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 1po1_1_0 DATA FIRST_RESID 6 DATA SEQUENCE GSSST 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 6 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.900 174.900 -0.000 0.000 0.946 6 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 7 S N 1.190 116.891 115.700 -0.000 0.000 2.485 7 S HA 0.470 4.940 4.470 -0.000 0.000 0.312 7 S C 0.354 174.954 174.600 -0.000 0.000 1.102 7 S CA 0.125 58.325 58.200 -0.000 0.000 1.066 7 S CB 1.058 64.258 63.200 -0.000 0.000 1.102 7 S HN 0.771 9.081 8.310 -0.000 0.000 0.519 8 S N 3.731 119.431 115.700 -0.000 0.000 2.503 8 S HA 0.171 4.641 4.470 -0.000 0.000 0.317 8 S C 0.513 175.113 174.600 -0.000 0.000 1.162 8 S CA -0.482 57.718 58.200 -0.000 0.000 1.124 8 S CB -0.070 63.130 63.200 -0.000 0.000 1.207 8 S HN 0.656 8.966 8.310 -0.000 0.000 0.538 9 S N 4.121 119.821 115.700 -0.000 0.000 2.600 9 S HA 0.642 5.112 4.470 -0.000 0.000 0.265 9 S C 0.159 174.759 174.600 -0.000 0.000 1.325 9 S CA -0.164 58.036 58.200 -0.000 0.000 1.002 9 S CB 0.540 63.740 63.200 -0.000 0.000 0.921 9 S HN 0.851 9.161 8.310 -0.000 0.000 0.554 10 T N 0.000 114.554 114.554 -0.000 0.000 0.000 10 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 10 T CA 0.000 62.100 62.100 -0.000 0.000 0.000 10 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 10 T HN 0.000 8.240 8.240 -0.000 0.000 0.000