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 3fg5_1_C DATA FIRST_RESID 1 DATA SEQUENCE FLSYK 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 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.809 175.800 0.014 0.000 0.967 1 F CA 0.000 58.008 58.000 0.013 0.000 1.383 1 F CB 0.000 39.006 39.000 0.009 0.000 1.145 2 L N 1.449 122.648 121.223 -0.041 0.000 3.717 2 L HA -0.249 4.063 4.340 -0.047 0.000 0.411 2 L C -0.036 176.839 176.870 0.008 0.000 1.233 2 L CA 1.130 55.957 54.840 -0.023 0.000 0.917 2 L CB -1.862 40.216 42.059 0.032 0.000 1.902 2 L HN 0.513 nan 8.230 nan 0.000 0.894 3 S N -1.022 114.681 115.700 0.006 0.000 2.546 3 S HA 0.810 5.251 4.470 -0.047 0.000 0.274 3 S C -1.427 173.199 174.600 0.043 0.000 1.121 3 S CA -0.514 57.701 58.200 0.024 0.000 0.887 3 S CB 1.718 64.921 63.200 0.004 0.000 1.094 3 S HN 0.381 nan 8.310 nan 0.000 0.474 4 Y N 3.518 123.805 120.300 -0.022 0.000 2.364 4 Y HA 0.363 4.884 4.550 -0.049 0.000 0.326 4 Y C -0.909 174.983 175.900 -0.014 0.000 1.178 4 Y CA -0.516 57.572 58.100 -0.020 0.000 1.422 4 Y CB 0.085 38.528 38.460 -0.027 0.000 1.178 4 Y HN 0.645 nan 8.280 nan 0.000 0.475 5 K N 0.000 120.289 120.400 -0.186 0.000 0.000 5 K HA 0.000 4.292 4.320 -0.047 0.000 0.000 5 K CA 0.000 56.266 56.287 -0.035 0.000 0.000 5 K CB 0.000 32.481 32.500 -0.031 0.000 0.000 5 K HN 0.000 nan 8.250 nan 0.000 0.000