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 3fqw_1_C DATA FIRST_RESID 1 DATA SEQUENCE RVASPTSGV 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 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 V N 0.640 120.554 119.914 -0.000 0.000 3.185 2 V HA 0.752 4.872 4.120 -0.000 0.000 0.305 2 V C 0.709 176.803 176.094 -0.000 0.000 1.090 2 V CA -0.384 61.916 62.300 -0.000 0.000 1.107 2 V CB 1.146 32.969 31.823 -0.000 0.000 1.061 2 V HN 0.849 9.039 8.190 -0.000 0.000 0.480 3 A N 2.751 125.571 122.820 -0.000 0.000 2.287 3 A HA 0.618 4.938 4.320 -0.000 0.000 0.273 3 A C 0.667 178.251 177.584 -0.000 0.000 1.091 3 A CA -0.236 51.801 52.037 -0.000 0.000 0.817 3 A CB -0.004 18.996 19.000 -0.000 0.000 1.069 3 A HN 1.103 9.253 8.150 -0.000 0.000 0.492 4 S N 1.308 117.008 115.700 -0.000 0.000 2.585 4 S HA 0.407 4.877 4.470 -0.000 0.000 0.273 4 S C -2.134 172.466 174.600 -0.000 0.000 1.339 4 S CA -0.547 57.653 58.200 -0.000 0.000 1.028 4 S CB -0.095 63.105 63.200 -0.000 0.000 0.906 4 S HN 0.613 8.923 8.310 -0.000 0.000 0.528 5 P HA 0.159 4.579 4.420 -0.000 0.000 0.269 5 P C 0.151 177.451 177.300 -0.000 0.000 1.215 5 P CA -0.331 62.769 63.100 -0.000 0.000 0.780 5 P CB 0.178 31.878 31.700 -0.000 0.000 0.898 6 T N -1.229 113.325 114.554 -0.000 0.000 2.824 6 T HA 0.320 4.670 4.350 -0.000 0.000 0.277 6 T C 0.423 175.123 174.700 -0.000 0.000 0.975 6 T CA -0.757 61.343 62.100 -0.000 0.000 0.966 6 T CB 0.195 69.063 68.868 -0.000 0.000 1.054 6 T HN 0.226 8.466 8.240 -0.000 0.000 0.533 7 S N 0.239 115.939 115.700 -0.000 0.000 2.560 7 S HA 0.384 4.854 4.470 -0.000 0.000 0.276 7 S C 1.114 175.714 174.600 -0.000 0.000 1.350 7 S CA -0.134 58.066 58.200 -0.000 0.000 1.024 7 S CB -0.251 62.949 63.200 -0.000 0.000 0.864 7 S HN 1.046 9.356 8.310 -0.000 0.000 0.536 8 G N 0.364 109.164 108.800 -0.000 0.000 2.636 8 G HA2 0.403 4.363 3.960 -0.000 0.000 0.246 8 G HA3 0.403 4.363 3.960 -0.000 0.000 0.246 8 G C 0.418 175.318 174.900 -0.000 0.000 1.216 8 G CA -0.400 44.700 45.100 -0.000 0.000 0.854 8 G HN 0.784 9.074 8.290 -0.000 0.000 0.572 9 V N 0.000 119.914 119.914 -0.000 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 9 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 9 V HN 0.000 8.190 8.190 -0.000 0.000 0.556