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 1guw_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARTXQTARXS TGGKAPGG 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 R N 0.864 121.364 120.500 -0.000 0.000 2.640 2 R HA 0.071 4.411 4.340 -0.000 0.000 0.270 2 R C 0.195 176.495 176.300 -0.000 0.000 1.024 2 R CA -0.143 55.957 56.100 -0.000 0.000 1.085 2 R CB 0.349 30.649 30.300 -0.000 0.000 0.963 2 R HN -0.081 8.189 8.270 -0.000 0.000 0.426 6 T N -0.005 114.549 114.554 -0.000 0.000 2.982 6 T HA 0.359 4.709 4.350 -0.000 0.000 0.321 6 T C -1.427 173.273 174.700 -0.000 0.000 1.229 6 T CA -0.886 61.214 62.100 -0.000 0.000 1.044 6 T CB 1.159 70.027 68.868 -0.000 0.000 1.184 6 T HN 0.139 8.379 8.240 -0.000 0.000 0.477 7 A N 3.242 126.062 122.820 -0.000 0.000 2.381 7 A HA 0.409 4.729 4.320 -0.000 0.000 0.299 7 A C -0.130 177.454 177.584 -0.000 0.000 1.049 7 A CA -0.313 51.724 52.037 -0.000 0.000 0.715 7 A CB 1.599 20.599 19.000 -0.000 0.000 1.222 7 A HN 0.310 8.460 8.150 -0.000 0.000 0.428 11 T N 3.531 118.085 114.554 -0.000 0.000 2.674 11 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 11 T C 1.054 175.754 174.700 -0.000 0.000 1.039 11 T CA 0.925 63.025 62.100 -0.000 0.000 1.150 11 T CB 0.318 69.186 68.868 -0.000 0.000 0.864 11 T HN 0.107 8.347 8.240 -0.000 0.000 0.427 12 G N 0.764 109.564 108.800 -0.000 0.000 2.594 12 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.297 12 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.297 12 G C -0.050 174.850 174.900 -0.000 0.000 1.273 12 G CA -0.498 44.602 45.100 -0.000 0.000 0.974 12 G HN -0.382 7.908 8.290 -0.000 0.000 0.552 13 G N 0.156 108.956 108.800 -0.000 0.000 2.634 13 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.309 13 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.309 13 G C -1.575 173.325 174.900 -0.000 0.000 1.265 13 G CA 0.301 45.401 45.100 -0.000 0.000 0.998 13 G HN 0.186 8.476 8.290 -0.000 0.000 0.551 14 K N -1.014 119.386 120.400 -0.000 0.000 2.583 14 K HA 0.005 4.325 4.320 -0.000 0.000 0.260 14 K C -1.733 174.867 176.600 -0.000 0.000 0.931 14 K CA -1.226 55.061 56.287 -0.000 0.000 0.849 14 K CB 1.309 33.809 32.500 -0.000 0.000 1.347 14 K HN -0.087 8.163 8.250 -0.000 0.000 0.425 15 A N 4.391 127.211 122.820 -0.000 0.000 2.540 15 A HA 0.127 4.447 4.320 -0.000 0.000 0.239 15 A C 0.228 177.812 177.584 -0.000 0.000 1.061 15 A CA -1.038 50.999 52.037 -0.000 0.000 0.758 15 A CB -0.453 18.547 19.000 -0.000 0.000 0.991 15 A HN 0.345 8.495 8.150 -0.000 0.000 0.502 16 P HA -0.149 4.271 4.420 -0.000 0.000 0.216 16 P C 0.480 177.780 177.300 -0.000 0.000 1.153 16 P CA 0.031 63.131 63.100 -0.000 0.000 0.848 16 P CB 0.740 32.440 31.700 -0.000 0.000 0.787 17 G N 0.376 109.176 108.800 -0.000 0.000 2.574 17 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.286 17 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.286 17 G C -1.042 173.858 174.900 -0.000 0.000 1.212 17 G CA -0.354 44.745 45.100 -0.000 0.000 0.979 17 G HN -0.081 8.209 8.290 -0.000 0.000 0.557 18 G N 0.000 108.800 108.800 -0.000 0.000 0.000 18 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 18 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 18 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 18 G HN 0.000 8.290 8.290 -0.000 0.000 0.000