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 3cy2_1_B DATA FIRST_RESID 2 DATA SEQUENCE RKRRRHPSG 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 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.304 176.300 0.007 0.000 0.893 2 R CA 0.000 56.104 56.100 0.007 0.000 0.921 2 R CB 0.000 30.306 30.300 0.010 0.000 0.687 3 K N 3.619 124.023 120.400 0.006 0.000 2.349 3 K HA 0.244 4.564 4.320 0.000 0.000 0.288 3 K C -0.573 176.031 176.600 0.006 0.000 1.058 3 K CA -0.263 56.025 56.287 0.001 0.000 0.953 3 K CB 0.826 33.322 32.500 -0.006 0.000 0.997 3 K HN 0.602 nan 8.250 nan 0.000 0.477 4 R N 3.191 123.693 120.500 0.004 0.000 2.368 4 R HA 0.435 4.775 4.340 0.000 0.000 0.302 4 R C -0.075 176.214 176.300 -0.019 0.000 1.002 4 R CA -0.550 55.558 56.100 0.012 0.000 0.929 4 R CB 0.643 30.954 30.300 0.017 0.000 1.073 4 R HN 0.884 nan 8.270 nan 0.000 0.464 5 R N 2.702 123.174 120.500 -0.048 0.000 2.799 5 R HA 0.475 4.815 4.340 0.000 0.000 0.270 5 R C -0.939 175.223 176.300 -0.230 0.000 1.010 5 R CA -1.109 54.898 56.100 -0.156 0.000 0.916 5 R CB 1.438 31.594 30.300 -0.240 0.000 1.228 5 R HN 0.493 nan 8.270 nan 0.000 0.469 6 R N 0.491 120.868 120.500 -0.205 0.000 2.637 6 R HA 0.233 4.573 4.340 0.000 0.000 0.269 6 R C -0.699 175.379 176.300 -0.369 0.000 1.089 6 R CA -0.377 55.641 56.100 -0.137 0.000 1.177 6 R CB 0.424 30.692 30.300 -0.053 0.000 1.091 6 R HN 0.613 nan 8.270 nan 0.000 0.540 7 H N 0.632 119.702 119.070 -0.000 0.000 3.092 7 H HA 0.253 4.809 4.556 -0.000 0.000 0.308 7 H C -2.140 173.188 175.328 -0.000 0.000 1.047 7 H CA -1.703 54.345 56.048 -0.000 0.000 1.466 7 H CB 0.649 30.411 29.762 -0.000 0.000 1.597 7 H HN 0.413 nan 8.280 nan 0.000 0.512 8 P HA 0.046 nan 4.420 nan 0.000 0.266 8 P C -0.105 177.228 177.300 0.055 0.000 1.193 8 P CA 0.049 63.177 63.100 0.048 0.000 0.770 8 P CB 0.763 32.477 31.700 0.024 0.000 0.836 9 S N 0.684 116.406 115.700 0.038 0.000 2.585 9 S HA 0.548 5.018 4.470 0.000 0.000 0.273 9 S C 0.550 175.164 174.600 0.022 0.000 1.339 9 S CA 0.498 58.715 58.200 0.028 0.000 1.028 9 S CB 0.607 63.819 63.200 0.020 0.000 0.906 9 S HN 0.994 nan 8.310 nan 0.000 0.528 10 G N 0.000 108.811 108.800 0.018 0.000 5.446 10 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G CA 0.000 45.109 45.100 0.014 0.000 0.502 10 G HN 0.000 nan 8.290 nan 0.000 0.925