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 2e3k_1_R DATA FIRST_RESID 3 DATA SEQUENCE RGXGGKGLGX GGA 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 3 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 3 R C 0.000 176.300 176.300 -0.000 0.000 0.893 3 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 3 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 7 G N 0.954 109.754 108.800 -0.000 0.000 2.910 7 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.206 7 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.206 7 G C 0.619 175.519 174.900 -0.000 0.000 1.406 7 G CA 0.809 45.909 45.100 -0.000 0.000 0.816 7 G HN 0.469 8.759 8.290 -0.000 0.000 0.669 8 K N 0.535 120.935 120.400 -0.000 0.000 2.185 8 K HA 0.471 4.791 4.320 -0.000 0.000 0.269 8 K C 1.309 177.909 176.600 -0.000 0.000 0.987 8 K CA 0.049 56.336 56.287 -0.000 0.000 0.865 8 K CB 1.486 33.986 32.500 -0.000 0.000 1.090 8 K HN 0.195 8.445 8.250 -0.000 0.000 0.450 9 G N 3.532 112.332 108.800 -0.000 0.000 2.575 9 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.215 9 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.215 9 G C 0.560 175.460 174.900 -0.000 0.000 1.262 9 G CA 1.804 46.904 45.100 -0.000 0.000 0.807 9 G HN 0.649 8.939 8.290 -0.000 0.000 0.567 10 L N -3.931 117.292 121.223 -0.000 0.000 1.351 10 L HA 0.405 4.745 4.340 -0.000 0.000 0.035 10 L C 0.797 177.667 176.870 -0.000 0.000 1.688 10 L CA 0.429 55.269 54.840 -0.000 0.000 1.012 10 L CB -0.468 41.591 42.059 -0.000 0.000 1.881 10 L HN 0.511 8.741 8.230 -0.000 0.000 0.400 14 G N -1.190 107.610 108.800 -0.000 0.000 2.320 14 G HA2 0.773 4.733 3.960 -0.000 0.000 0.296 14 G HA3 0.773 4.733 3.960 -0.000 0.000 0.296 14 G C -1.089 173.811 174.900 -0.000 0.000 1.306 14 G CA 0.924 46.024 45.100 -0.000 0.000 0.836 14 G HN 2.036 10.326 8.290 -0.000 0.000 0.517 15 A N 0.000 122.820 122.820 -0.000 0.000 0.000 15 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 15 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 15 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 15 A HN 0.000 8.150 8.150 -0.000 0.000 0.000