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 1awq_1_B DATA FIRST_RESID 1 DATA SEQUENCE HAGPIA 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 1 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 1 H C 0.000 175.328 175.328 -0.000 0.000 0.993 1 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 1 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 2 A N 1.886 124.732 122.820 0.043 0.000 2.269 2 A HA 0.865 5.185 4.320 -0.000 0.000 0.319 2 A C 0.354 177.981 177.584 0.071 0.000 1.110 2 A CA 0.072 52.134 52.037 0.041 0.000 0.847 2 A CB 1.198 20.194 19.000 -0.007 0.000 1.161 2 A HN 1.114 nan 8.150 nan 0.000 0.497 3 G N 0.723 109.551 108.800 0.047 0.000 2.435 3 G HA2 0.382 4.341 3.960 -0.000 0.000 0.603 3 G HA3 0.382 4.341 3.960 -0.000 0.000 0.603 3 G C -2.619 172.301 174.900 0.032 0.000 1.496 3 G CA -0.357 44.768 45.100 0.043 0.000 0.896 3 G HN 0.958 nan 8.290 nan 0.000 0.657 4 P HA 0.739 nan 4.420 nan 0.000 0.276 4 P C 0.154 177.463 177.300 0.015 0.000 1.244 4 P CA -0.540 62.570 63.100 0.016 0.000 0.801 4 P CB 1.202 32.910 31.700 0.012 0.000 1.006 5 I N -2.593 117.984 120.570 0.011 0.000 3.002 5 I HA 0.772 4.942 4.170 -0.000 0.000 0.310 5 I C -0.306 175.814 176.117 0.005 0.000 1.087 5 I CA -1.532 59.773 61.300 0.007 0.000 1.017 5 I CB 1.887 39.890 38.000 0.005 0.000 1.226 5 I HN 0.390 nan 8.210 nan 0.000 0.443 6 A N 0.000 122.822 122.820 0.004 0.000 2.254 6 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 6 A CA 0.000 52.039 52.037 0.003 0.000 0.836 6 A CB 0.000 19.001 19.000 0.002 0.000 0.831 6 A HN 0.000 nan 8.150 nan 0.000 0.486