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 2qlf_1_G DATA FIRST_RESID 810 DATA SEQUENCE QGHGE 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 810 Q HA 0.000 nan 4.340 nan 0.000 0.214 810 Q C 0.000 176.027 176.000 0.045 0.000 1.003 810 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 810 Q CB 0.000 28.751 28.738 0.021 0.000 1.108 811 G N 0.170 108.989 108.800 0.032 0.000 2.335 811 G HA2 0.598 4.557 3.960 -0.000 0.000 0.316 811 G HA3 0.598 4.557 3.960 -0.000 0.000 0.316 811 G C -1.631 173.310 174.900 0.069 0.000 1.129 811 G CA 0.063 45.193 45.100 0.049 0.000 0.899 811 G HN 0.508 nan 8.290 nan 0.000 0.448 812 H N 0.502 119.572 119.070 -0.000 0.000 2.667 812 H HA 0.621 5.177 4.556 -0.000 0.000 0.353 812 H C -0.027 175.301 175.328 -0.000 0.000 1.072 812 H CA -0.419 55.629 56.048 -0.000 0.000 1.214 812 H CB 2.047 31.809 29.762 -0.000 0.000 1.600 812 H HN 0.854 nan 8.280 nan 0.000 0.527 813 G N 3.305 112.214 108.800 0.182 0.000 2.733 813 G HA2 0.222 4.181 3.960 -0.000 0.000 0.297 813 G HA3 0.222 4.181 3.960 -0.000 0.000 0.297 813 G C -0.967 173.985 174.900 0.087 0.000 1.422 813 G CA -0.798 44.361 45.100 0.100 0.000 0.942 813 G HN 0.625 nan 8.290 nan 0.000 0.510 814 E N 0.000 120.234 120.200 0.056 0.000 0.000 814 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 814 E CA 0.000 56.425 56.400 0.042 0.000 0.000 814 E CB 0.000 29.714 29.700 0.024 0.000 0.000 814 E HN 0.000 nan 8.360 nan 0.000 0.000