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 1agd_1_C DATA FIRST_RESID 1 DATA SEQUENCE GGKKKYKL 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 -0.216 108.583 108.800 -0.001 0.000 2.634 2 G HA2 0.521 4.481 3.960 -0.000 0.000 0.255 2 G HA3 0.521 4.481 3.960 -0.000 0.000 0.255 2 G C -0.162 174.738 174.900 -0.001 0.000 1.205 2 G CA -0.309 44.789 45.100 -0.003 0.000 0.884 2 G HN 0.674 nan 8.290 nan 0.000 0.549 3 K N -0.158 120.242 120.400 0.000 0.000 2.259 3 K HA 0.346 4.666 4.320 -0.000 0.000 0.252 3 K C -0.194 176.396 176.600 -0.017 0.000 0.936 3 K CA -0.796 55.495 56.287 0.007 0.000 0.810 3 K CB 1.440 33.955 32.500 0.026 0.000 1.143 3 K HN 0.418 nan 8.250 nan 0.000 0.427 4 K N 3.727 124.108 120.400 -0.032 0.000 2.368 4 K HA 0.084 4.404 4.320 -0.000 0.000 0.282 4 K C -0.839 175.661 176.600 -0.167 0.000 1.035 4 K CA 0.090 56.303 56.287 -0.125 0.000 0.973 4 K CB 0.648 33.050 32.500 -0.163 0.000 0.957 4 K HN 0.462 nan 8.250 nan 0.000 0.474 5 K N 2.818 123.093 120.400 -0.208 0.000 2.123 5 K HA 0.276 4.596 4.320 -0.000 0.000 0.248 5 K C -1.115 175.274 176.600 -0.353 0.000 0.969 5 K CA -0.726 55.480 56.287 -0.135 0.000 0.882 5 K CB 0.972 33.444 32.500 -0.047 0.000 1.080 5 K HN 0.384 nan 8.250 nan 0.000 0.441 6 Y N 0.733 121.033 120.300 -0.000 0.000 2.468 6 Y HA 0.260 4.810 4.550 -0.000 0.000 0.342 6 Y C 0.084 175.984 175.900 -0.000 0.000 1.021 6 Y CA -0.894 57.206 58.100 -0.000 0.000 1.079 6 Y CB 1.441 39.901 38.460 -0.000 0.000 1.226 6 Y HN 0.227 nan 8.280 nan 0.000 0.460 7 K N 2.487 122.970 120.400 0.138 0.000 2.451 7 K HA 0.149 4.469 4.320 -0.000 0.000 0.280 7 K C -0.700 175.949 176.600 0.081 0.000 1.020 7 K CA -0.218 56.116 56.287 0.079 0.000 1.008 7 K CB 0.415 32.949 32.500 0.057 0.000 0.917 7 K HN 0.401 nan 8.250 nan 0.000 0.478 8 L N 0.000 121.255 121.223 0.054 0.000 2.949 8 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 8 L CA 0.000 54.864 54.840 0.040 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