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 2ql9_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 55.822 55.803 0.032 0.000 1.022 810 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 811 G N 0.134 108.956 108.800 0.038 0.000 2.730 811 G HA2 0.577 4.537 3.960 -0.000 0.000 0.291 811 G HA3 0.577 4.537 3.960 -0.000 0.000 0.291 811 G C -1.788 173.146 174.900 0.056 0.000 1.456 811 G CA -0.139 44.992 45.100 0.052 0.000 0.996 811 G HN 0.388 nan 8.290 nan 0.000 0.528 812 H N 0.644 119.714 119.070 -0.000 0.000 2.481 812 H HA 0.672 5.228 4.556 -0.000 0.000 0.339 812 H C 0.530 175.858 175.328 -0.000 0.000 1.131 812 H CA 0.987 57.035 56.048 -0.000 0.000 1.301 812 H CB 1.919 31.681 29.762 -0.000 0.000 1.476 812 H HN 0.770 nan 8.280 nan 0.000 0.529 813 G N 2.530 111.405 108.800 0.126 0.000 2.766 813 G HA2 0.209 4.169 3.960 -0.000 0.000 0.297 813 G HA3 0.209 4.169 3.960 -0.000 0.000 0.297 813 G C -0.941 173.996 174.900 0.060 0.000 1.431 813 G CA -0.768 44.377 45.100 0.075 0.000 1.042 813 G HN 0.595 nan 8.290 nan 0.000 0.542 814 E N 0.000 120.230 120.200 0.050 0.000 0.000 814 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 814 E CA 0.000 56.422 56.400 0.037 0.000 0.000 814 E CB 0.000 29.716 29.700 0.027 0.000 0.000 814 E HN 0.000 nan 8.360 nan 0.000 0.000