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 3dkt_1_M DATA FIRST_RESID 106 DATA SEQUENCE GGDLGIRK 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 106 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 106 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 106 G C 0.000 174.900 174.900 -0.000 0.000 0.946 106 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 107 G N -2.012 106.788 108.800 -0.000 0.000 3.253 107 G HA2 0.602 4.562 3.960 -0.000 0.000 0.175 107 G HA3 0.602 4.562 3.960 -0.000 0.000 0.175 107 G C -0.336 174.564 174.900 -0.000 0.000 1.098 107 G CA 1.100 46.200 45.100 -0.000 0.000 0.790 107 G HN 1.236 9.526 8.290 -0.000 0.000 0.648 108 D N -2.641 117.759 120.400 -0.000 0.000 4.160 108 D HA -0.167 4.473 4.640 -0.000 0.000 0.291 108 D C -0.083 176.217 176.300 -0.000 0.000 2.226 108 D CA 0.854 54.853 54.000 -0.000 0.000 1.157 108 D CB -0.530 40.270 40.800 -0.000 0.000 1.020 108 D HN 0.462 8.832 8.370 -0.000 0.000 1.219 109 L N -0.301 120.922 121.223 -0.000 0.000 2.304 109 L HA 0.230 4.570 4.340 -0.000 0.000 0.247 109 L C 0.920 177.790 176.870 -0.000 0.000 1.110 109 L CA 1.876 56.716 54.840 -0.000 0.000 1.249 109 L CB -0.708 41.351 42.059 -0.000 0.000 2.495 109 L HN 1.201 9.431 8.230 -0.000 0.000 0.543 110 G N 2.700 111.500 108.800 -0.000 0.000 2.470 110 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.286 110 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.286 110 G C -0.599 174.301 174.900 -0.000 0.000 1.115 110 G CA 0.479 45.579 45.100 -0.000 0.000 1.122 110 G HN 0.241 8.531 8.290 -0.000 0.000 0.522 111 I N -0.065 120.505 120.570 -0.000 0.000 2.603 111 I HA 0.912 5.082 4.170 -0.000 0.000 0.300 111 I C 0.445 176.562 176.117 -0.000 0.000 1.017 111 I CA -1.169 60.131 61.300 -0.000 0.000 1.098 111 I CB 2.103 40.103 38.000 -0.000 0.000 1.279 111 I HN 0.544 8.754 8.210 -0.000 0.000 0.437 112 R N 2.903 123.403 120.500 -0.000 0.000 3.283 112 R HA 0.335 4.675 4.340 -0.000 0.000 0.306 112 R C -1.649 174.651 176.300 -0.000 0.000 0.914 112 R CA -0.872 55.228 56.100 -0.000 0.000 0.987 112 R CB -0.177 30.122 30.300 -0.000 0.000 1.407 112 R HN 0.526 8.796 8.270 -0.000 0.000 0.382 113 K N 0.000 120.400 120.400 -0.000 0.000 2.780 113 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 113 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 113 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 113 K HN 0.000 8.250 8.250 -0.000 0.000 0.543