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 1be9_1_B DATA FIRST_RESID 5 DATA SEQUENCE KQTSV 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 5 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 5 K C 0.000 176.600 176.600 -0.000 0.000 0.988 5 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 5 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 6 Q N 1.151 120.951 119.800 -0.000 0.000 2.285 6 Q HA 0.645 4.985 4.340 -0.000 0.000 0.269 6 Q C -1.155 174.845 176.000 -0.000 0.000 1.030 6 Q CA -0.977 54.826 55.803 -0.000 0.000 0.788 6 Q CB 2.727 31.465 28.738 -0.000 0.000 1.266 6 Q HN 0.749 9.019 8.270 -0.000 0.000 0.438 7 T N 1.208 115.762 114.554 -0.000 0.000 2.861 7 T HA 0.372 4.722 4.350 -0.000 0.000 0.287 7 T C -0.303 174.397 174.700 -0.000 0.000 1.003 7 T CA -0.675 61.425 62.100 -0.000 0.000 0.977 7 T CB 1.373 70.241 68.868 -0.000 0.000 0.996 7 T HN 0.563 8.803 8.240 -0.000 0.000 0.448 8 S N 1.878 117.578 115.700 -0.000 0.000 2.513 8 S HA 0.740 5.210 4.470 -0.000 0.000 0.276 8 S C 0.351 174.951 174.600 -0.000 0.000 1.254 8 S CA -0.744 57.456 58.200 -0.000 0.000 1.053 8 S CB 0.727 63.927 63.200 -0.000 0.000 0.958 8 S HN 0.782 9.092 8.310 -0.000 0.000 0.491 9 V N 0.000 119.914 119.914 -0.000 0.000 0.000 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 9 V CA 0.000 62.300 62.300 -0.000 0.000 0.000 9 V CB 0.000 31.823 31.823 -0.000 0.000 0.000 9 V HN 0.000 8.190 8.190 -0.000 0.000 0.000