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 3h9q_1_G DATA FIRST_RESID 2 DATA SEQUENCE RTGNAN 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 2 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 2 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 3 T N -1.073 113.481 114.554 -0.000 0.000 2.888 3 T HA 0.701 5.051 4.350 -0.000 0.000 0.284 3 T C 0.671 175.371 174.700 -0.000 0.000 1.017 3 T CA -0.254 61.846 62.100 -0.000 0.000 1.022 3 T CB 1.993 70.861 68.868 -0.000 0.000 1.013 3 T HN 0.244 8.484 8.240 -0.000 0.000 0.465 4 G N 1.925 110.725 108.800 -0.000 0.000 2.559 4 G HA2 0.183 4.143 3.960 -0.000 0.000 0.235 4 G HA3 0.183 4.143 3.960 -0.000 0.000 0.235 4 G C 0.165 175.065 174.900 -0.000 0.000 1.266 4 G CA -0.701 44.399 45.100 -0.000 0.000 0.847 4 G HN 0.827 9.117 8.290 -0.000 0.000 0.583 5 N N 0.156 118.856 118.700 -0.000 0.000 2.138 5 N HA 0.078 4.818 4.740 -0.000 0.000 0.271 5 N C 0.822 176.332 175.510 -0.000 0.000 1.272 5 N CA 0.817 53.867 53.050 -0.000 0.000 0.819 5 N CB 0.319 38.806 38.487 -0.000 0.000 1.052 5 N HN 0.804 9.184 8.380 -0.000 0.000 0.479 6 A N 2.202 125.022 122.820 -0.000 0.000 2.561 6 A HA 0.239 4.559 4.320 -0.000 0.000 0.234 6 A C 0.776 178.360 177.584 -0.000 0.000 1.055 6 A CA 0.336 52.373 52.037 -0.000 0.000 0.756 6 A CB -0.240 18.760 19.000 -0.000 0.000 0.986 6 A HN 0.892 9.042 8.150 -0.000 0.000 0.505 7 N N 0.000 118.700 118.700 -0.000 0.000 1.763 7 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 7 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 7 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 7 N HN 0.000 8.380 8.380 -0.000 0.000 0.667