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 1qkz_1_P DATA FIRST_RESID 1 DATA SEQUENCE ANGGASGQVK 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 N N 0.522 119.222 118.700 -0.000 0.000 2.531 2 N HA 0.235 4.975 4.740 -0.000 0.000 0.223 2 N C 0.994 176.504 175.510 -0.000 0.000 1.023 2 N CA 1.393 54.443 53.050 -0.000 0.000 1.124 2 N CB -0.102 38.386 38.487 -0.000 0.000 1.427 2 N HN 1.155 9.535 8.380 -0.000 0.000 0.558 3 G N -0.951 107.849 108.800 -0.000 0.000 2.442 3 G HA2 0.504 4.464 3.960 -0.000 0.000 0.249 3 G HA3 0.504 4.464 3.960 -0.000 0.000 0.249 3 G C 0.062 174.962 174.900 -0.000 0.000 1.263 3 G CA 0.315 45.415 45.100 -0.000 0.000 0.846 3 G HN 0.634 8.924 8.290 -0.000 0.000 0.555 4 G N -0.443 108.357 108.800 -0.000 0.000 2.435 4 G HA2 0.578 4.538 3.960 -0.000 0.000 0.296 4 G HA3 0.578 4.538 3.960 -0.000 0.000 0.296 4 G C 0.890 175.790 174.900 -0.000 0.000 1.240 4 G CA 0.264 45.364 45.100 -0.000 0.000 0.872 4 G HN 1.198 9.488 8.290 -0.000 0.000 0.480 5 A N -0.356 122.464 122.820 -0.000 0.000 2.024 5 A HA 0.130 4.450 4.320 -0.000 0.000 0.220 5 A C 2.281 179.865 177.584 -0.000 0.000 1.164 5 A CA 3.098 55.135 52.037 -0.000 0.000 0.643 5 A CB -0.654 18.346 19.000 -0.000 0.000 0.806 5 A HN 1.706 9.856 8.150 -0.000 0.000 0.451 6 S N -2.159 113.541 115.700 -0.000 0.000 2.597 6 S HA 0.490 4.960 4.470 -0.000 0.000 0.224 6 S C 0.949 175.549 174.600 -0.000 0.000 0.955 6 S CA 0.789 58.989 58.200 -0.000 0.000 0.933 6 S CB -0.460 62.740 63.200 -0.000 0.000 0.788 6 S HN 1.973 10.283 8.310 -0.000 0.000 0.488 7 G N 1.051 109.851 108.800 -0.000 0.000 2.384 7 G HA2 0.049 4.009 3.960 -0.000 0.000 0.200 7 G HA3 0.049 4.009 3.960 -0.000 0.000 0.200 7 G C -1.071 173.829 174.900 -0.000 0.000 1.205 7 G CA -0.266 44.834 45.100 -0.000 0.000 1.116 7 G HN 0.936 9.226 8.290 -0.000 0.000 0.547 8 Q N -1.981 117.819 119.800 -0.000 0.000 2.605 8 Q HA 0.770 5.110 4.340 -0.000 0.000 0.296 8 Q C -1.497 174.503 176.000 -0.000 0.000 1.056 8 Q CA -1.108 54.696 55.803 -0.000 0.000 0.778 8 Q CB 2.499 31.237 28.738 -0.000 0.000 1.497 8 Q HN 1.062 9.332 8.270 -0.000 0.000 0.443 9 V N 1.563 121.477 119.914 -0.000 0.000 2.357 9 V HA 0.339 4.459 4.120 -0.000 0.000 0.281 9 V C -0.182 175.912 176.094 -0.000 0.000 1.015 9 V CA -0.654 61.646 62.300 -0.000 0.000 0.827 9 V CB 1.001 32.825 31.823 -0.000 0.000 1.018 9 V HN 0.714 8.904 8.190 -0.000 0.000 0.432 10 K N 0.000 120.400 120.400 -0.000 0.000 2.780 10 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 10 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 10 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 10 K HN 0.000 8.250 8.250 -0.000 0.000 0.543