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 1agc_1_C DATA FIRST_RESID 1 DATA SEQUENCE GGKKKYQL 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 45.101 45.100 0.001 0.000 0.502 2 G N 0.205 109.004 108.800 -0.002 0.000 2.606 2 G HA2 0.501 4.460 3.960 -0.000 0.000 0.252 2 G HA3 0.501 4.460 3.960 -0.000 0.000 0.252 2 G C -0.079 174.820 174.900 -0.002 0.000 1.206 2 G CA -0.325 44.773 45.100 -0.003 0.000 0.861 2 G HN 0.672 nan 8.290 nan 0.000 0.561 3 K N -0.036 120.363 120.400 -0.001 0.000 2.164 3 K HA 0.329 4.649 4.320 -0.000 0.000 0.258 3 K C -0.064 176.523 176.600 -0.021 0.000 0.951 3 K CA -0.769 55.521 56.287 0.005 0.000 0.844 3 K CB 1.173 33.688 32.500 0.025 0.000 1.099 3 K HN 0.414 nan 8.250 nan 0.000 0.435 4 K N 3.710 124.087 120.400 -0.039 0.000 2.379 4 K HA 0.073 4.393 4.320 -0.000 0.000 0.284 4 K C -0.783 175.698 176.600 -0.198 0.000 1.044 4 K CA 0.011 56.215 56.287 -0.138 0.000 0.974 4 K CB 0.609 32.995 32.500 -0.190 0.000 0.962 4 K HN 0.414 nan 8.250 nan 0.000 0.474 5 K N 2.982 123.256 120.400 -0.211 0.000 2.087 5 K HA 0.221 4.540 4.320 -0.000 0.000 0.255 5 K C -0.964 175.419 176.600 -0.361 0.000 0.988 5 K CA -0.628 55.569 56.287 -0.149 0.000 0.915 5 K CB 0.792 33.259 32.500 -0.054 0.000 1.043 5 K HN 0.385 nan 8.250 nan 0.000 0.457 6 Y N 0.598 120.898 120.300 -0.000 0.000 2.446 6 Y HA 0.146 4.696 4.550 -0.000 0.000 0.338 6 Y C 0.373 176.273 175.900 -0.000 0.000 1.055 6 Y CA -0.743 57.357 58.100 -0.000 0.000 1.101 6 Y CB 1.632 40.092 38.460 -0.000 0.000 1.221 6 Y HN 0.482 nan 8.280 nan 0.000 0.460 7 Q N 2.278 122.154 119.800 0.127 0.000 2.274 7 Q HA 0.167 4.507 4.340 -0.000 0.000 0.280 7 Q C -0.997 175.051 176.000 0.079 0.000 1.047 7 Q CA -0.400 55.447 55.803 0.074 0.000 0.907 7 Q CB 0.499 29.270 28.738 0.054 0.000 1.171 7 Q HN 0.582 nan 8.270 nan 0.000 0.381 8 L N 0.000 121.255 121.223 0.053 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 0.042 0.000 0.813 8 L CB 0.000 42.077 42.059 0.031 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502