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 1age_1_C DATA FIRST_RESID 1 DATA SEQUENCE GGKKKYRL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 G N -0.268 108.531 108.800 -0.002 0.000 2.634 2 G HA2 0.509 4.469 3.960 -0.000 0.000 0.255 2 G HA3 0.509 4.469 3.960 -0.000 0.000 0.255 2 G C -0.091 174.808 174.900 -0.002 0.000 1.205 2 G CA -0.265 44.833 45.100 -0.003 0.000 0.884 2 G HN 0.683 nan 8.290 nan 0.000 0.549 3 K N -0.277 120.122 120.400 -0.002 0.000 2.203 3 K HA 0.356 4.676 4.320 -0.000 0.000 0.251 3 K C -0.142 176.445 176.600 -0.020 0.000 0.944 3 K CA -0.801 55.488 56.287 0.004 0.000 0.829 3 K CB 1.345 33.859 32.500 0.023 0.000 1.125 3 K HN 0.402 nan 8.250 nan 0.000 0.430 4 K N 3.589 123.970 120.400 -0.033 0.000 2.339 4 K HA 0.085 4.405 4.320 -0.000 0.000 0.286 4 K C -0.865 175.623 176.600 -0.187 0.000 1.050 4 K CA 0.024 56.236 56.287 -0.124 0.000 0.956 4 K CB 0.640 33.051 32.500 -0.149 0.000 0.990 4 K HN 0.449 nan 8.250 nan 0.000 0.475 5 K N 2.946 123.208 120.400 -0.230 0.000 2.098 5 K HA 0.240 4.560 4.320 -0.000 0.000 0.258 5 K C -1.067 175.276 176.600 -0.429 0.000 0.973 5 K CA -0.670 55.504 56.287 -0.189 0.000 0.898 5 K CB 0.903 33.361 32.500 -0.071 0.000 1.057 5 K HN 0.378 nan 8.250 nan 0.000 0.447 6 Y N 0.494 120.794 120.300 -0.000 0.000 2.446 6 Y HA 0.288 4.838 4.550 -0.000 0.000 0.338 6 Y C 0.445 176.345 175.900 -0.000 0.000 1.055 6 Y CA -0.833 57.267 58.100 -0.000 0.000 1.101 6 Y CB 1.362 39.822 38.460 -0.000 0.000 1.221 6 Y HN 0.392 nan 8.280 nan 0.000 0.460 7 R N 2.400 122.971 120.500 0.118 0.000 2.489 7 R HA 0.190 4.530 4.340 -0.000 0.000 0.287 7 R C -0.878 175.469 176.300 0.077 0.000 1.053 7 R CA -0.356 55.785 56.100 0.069 0.000 1.036 7 R CB 0.211 30.541 30.300 0.048 0.000 0.966 7 R HN 0.608 nan 8.270 nan 0.000 0.432 8 L N 0.000 121.254 121.223 0.051 0.000 2.949 8 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 8 L CA 0.000 54.865 54.840 0.041 0.000 0.813 8 L CB 0.000 42.077 42.059 0.030 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502