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 1tjk_1_I DATA FIRST_RESID 1 DATA SEQUENCE FLSTK 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 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 1 F C 0.000 175.800 175.800 -0.000 0.000 0.967 1 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 1 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 2 L N -0.289 120.984 121.223 0.084 0.000 2.277 2 L HA 0.806 5.146 4.340 -0.000 0.000 0.254 2 L C 0.650 177.529 176.870 0.014 0.000 1.044 2 L CA 0.473 55.318 54.840 0.008 0.000 0.842 2 L CB 1.907 43.979 42.059 0.022 0.000 1.422 2 L HN 0.023 nan 8.230 nan 0.000 0.422 3 S N -0.688 115.010 115.700 -0.003 0.000 2.574 3 S HA 0.086 4.556 4.470 -0.000 0.000 0.158 3 S C -0.583 174.014 174.600 -0.004 0.000 0.771 3 S CA 0.540 58.742 58.200 0.003 0.000 1.715 3 S CB -0.265 62.938 63.200 0.006 0.000 1.155 3 S HN 0.692 nan 8.310 nan 0.000 0.565 4 T N 2.152 116.698 114.554 -0.013 0.000 3.050 4 T HA 0.530 4.880 4.350 -0.000 0.000 0.310 4 T C -0.836 173.856 174.700 -0.013 0.000 0.978 4 T CA -0.543 61.550 62.100 -0.012 0.000 1.013 4 T CB 1.887 70.745 68.868 -0.016 0.000 1.000 4 T HN 0.490 nan 8.240 nan 0.000 0.447 5 K N 0.000 120.395 120.400 -0.008 0.000 0.000 5 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 5 K CA 0.000 56.282 56.287 -0.008 0.000 0.000 5 K CB 0.000 32.497 32.500 -0.005 0.000 0.000 5 K HN 0.000 nan 8.250 nan 0.000 0.000