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 1agf_1_C DATA FIRST_RESID 1 DATA SEQUENCE GGKKRYKL 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 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 G N -0.594 108.201 108.800 -0.008 0.000 2.543 2 G HA2 0.167 nan 3.960 nan 0.000 0.290 2 G HA3 0.167 nan 3.960 nan 0.000 0.290 2 G C -0.825 174.067 174.900 -0.014 0.000 1.310 2 G CA -0.322 44.772 45.100 -0.010 0.000 1.025 2 G HN 0.081 8.366 8.290 -0.009 0.000 0.502 3 K N -1.529 118.859 120.400 -0.019 0.000 2.426 3 K HA 0.176 nan 4.320 nan 0.000 0.251 3 K C -0.692 175.872 176.600 -0.060 0.000 0.941 3 K CA -0.921 55.348 56.287 -0.030 0.000 0.808 3 K CB 1.467 33.961 32.500 -0.011 0.000 1.265 3 K HN -0.057 8.184 8.250 -0.016 0.000 0.432 4 K N 2.793 123.134 120.400 -0.098 0.000 2.349 4 K HA -0.007 nan 4.320 nan 0.000 0.288 4 K C -0.224 176.222 176.600 -0.256 0.000 1.058 4 K CA 0.147 56.339 56.287 -0.159 0.000 0.953 4 K CB 0.463 32.856 32.500 -0.180 0.000 0.997 4 K HN 0.197 8.395 8.250 -0.086 0.000 0.477 5 R N 3.165 123.539 120.500 -0.210 0.000 2.549 5 R HA 0.081 nan 4.340 nan 0.000 0.259 5 R C -0.555 175.537 176.300 -0.346 0.000 1.095 5 R CA -0.767 55.216 56.100 -0.195 0.000 1.148 5 R CB 0.979 31.258 30.300 -0.035 0.000 1.181 5 R HN 0.230 8.413 8.270 -0.145 0.000 0.571 6 Y N -0.389 119.911 120.300 -0.000 0.000 2.457 6 Y HA 0.120 4.670 4.550 -0.000 0.000 0.333 6 Y C 0.092 175.992 175.900 -0.000 0.000 1.119 6 Y CA -0.872 57.228 58.100 -0.000 0.000 1.143 6 Y CB 1.316 39.776 38.460 -0.000 0.000 1.230 6 Y HN 0.074 8.461 8.280 0.178 0.000 0.469 7 K N 1.895 122.387 120.400 0.153 0.000 2.368 7 K HA -0.004 nan 4.320 nan 0.000 0.282 7 K C -0.573 176.076 176.600 0.082 0.000 1.035 7 K CA -0.146 56.192 56.287 0.086 0.000 0.973 7 K CB 0.112 32.647 32.500 0.059 0.000 0.957 7 K HN 0.058 8.413 8.250 0.175 0.000 0.474 8 L N 0.000 121.256 121.223 0.056 0.000 2.949 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L CA 0.000 54.864 54.840 0.039 0.000 0.813 8 L CB 0.000 42.077 42.059 0.029 0.000 0.961 8 L HN 0.000 8.259 8.230 0.048 0.000 0.502