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 2ql7_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 0.000 176.008 176.000 0.013 0.000 1.003 810 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 810 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 811 G N 0.165 108.965 108.800 0.001 0.000 2.728 811 G HA2 0.543 4.503 3.960 0.000 0.000 0.296 811 G HA3 0.543 4.503 3.960 0.000 0.000 0.296 811 G C -1.824 173.097 174.900 0.035 0.000 1.401 811 G CA -0.140 44.974 45.100 0.024 0.000 1.007 811 G HN 0.403 nan 8.290 nan 0.000 0.527 812 H N 1.211 120.281 119.070 -0.000 0.000 2.552 812 H HA 0.598 5.154 4.556 -0.000 0.000 0.311 812 H C 0.450 175.778 175.328 -0.000 0.000 1.071 812 H CA 0.235 56.283 56.048 -0.000 0.000 1.307 812 H CB 1.539 31.301 29.762 -0.000 0.000 1.416 812 H HN 0.687 nan 8.280 nan 0.000 0.464 813 G N 3.602 112.511 108.800 0.181 0.000 2.706 813 G HA2 0.196 4.156 3.960 0.000 0.000 0.297 813 G HA3 0.196 4.156 3.960 0.000 0.000 0.297 813 G C -0.875 174.076 174.900 0.085 0.000 1.403 813 G CA -0.757 44.402 45.100 0.099 0.000 0.954 813 G HN 0.601 nan 8.290 nan 0.000 0.500 814 E N 0.000 120.231 120.200 0.052 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 29.712 29.700 0.019 0.000 0.000 814 E HN 0.000 nan 8.360 nan 0.000 0.000