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 1hy2_1_G DATA FIRST_RESID 2 DATA SEQUENCE ccHPQcGAAY Sc 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 2 c HA 0.000 nan 4.570 nan 0.000 0.325 2 c C 0.000 174.115 174.090 0.042 0.000 1.270 2 c CA 0.000 56.347 56.329 0.030 0.000 1.963 2 c CB 0.000 42.524 42.510 0.023 0.000 2.134 3 c N 5.285 123.923 118.600 0.063 0.000 2.647 3 c HA 0.468 5.037 4.570 -0.003 0.000 0.296 3 c C 0.033 174.177 174.090 0.089 0.000 1.403 3 c CA 0.094 56.460 56.329 0.061 0.000 1.781 3 c CB -1.788 40.750 42.510 0.047 0.000 2.464 3 c HN 0.869 nan 8.230 nan 0.000 0.559 4 H N 0.119 119.196 119.070 0.012 0.000 2.759 4 H HA 0.266 4.817 4.556 -0.009 0.000 0.354 4 H C -2.331 173.004 175.328 0.013 0.000 1.074 4 H CA -1.370 54.685 56.048 0.012 0.000 1.226 4 H CB 2.477 32.244 29.762 0.008 0.000 1.648 4 H HN -0.179 nan 8.280 nan 0.000 0.529 5 P HA -0.212 nan 4.420 nan 0.000 0.218 5 P C 1.461 178.877 177.300 0.192 0.000 1.150 5 P CA 1.500 64.646 63.100 0.077 0.000 0.841 5 P CB 0.357 32.033 31.700 -0.039 0.000 0.784 6 Q N -0.478 119.560 119.800 0.396 0.000 2.016 6 Q HA -0.148 4.190 4.340 -0.003 0.000 0.200 6 Q C 1.233 177.279 176.000 0.077 0.000 0.978 6 Q CA 1.767 57.667 55.803 0.161 0.000 0.833 6 Q CB -0.484 28.272 28.738 0.030 0.000 0.895 6 Q HN 0.319 nan 8.270 nan 0.000 0.427 7 c N 0.328 118.971 118.600 0.071 0.000 2.420 7 c HA 0.466 5.034 4.570 -0.003 0.000 0.373 7 c C 1.252 175.362 174.090 0.033 0.000 1.356 7 c CA -0.282 56.067 56.329 0.033 0.000 1.531 7 c CB -1.902 40.622 42.510 0.024 0.000 1.613 7 c HN 0.669 nan 8.230 nan 0.000 0.597 8 G N 0.220 109.044 108.800 0.040 0.000 2.221 8 G HA2 0.096 4.054 3.960 -0.003 0.000 0.265 8 G HA3 0.096 4.054 3.960 -0.003 0.000 0.265 8 G C 0.403 175.315 174.900 0.019 0.000 1.041 8 G CA 0.355 45.470 45.100 0.025 0.000 0.807 8 G HN 1.662 nan 8.290 nan 0.000 0.502 9 A N -1.011 121.833 122.820 0.040 0.000 2.577 9 A HA 0.677 4.995 4.320 -0.003 0.000 0.233 9 A C 1.545 179.134 177.584 0.009 0.000 1.076 9 A CA 1.355 53.410 52.037 0.029 0.000 0.767 9 A CB 0.226 19.255 19.000 0.048 0.000 1.017 9 A HN 1.925 nan 8.150 nan 0.000 0.511 10 A N 0.819 123.626 122.820 -0.021 0.000 2.106 10 A HA 0.524 4.842 4.320 -0.003 0.000 0.218 10 A C 0.838 178.498 177.584 0.127 0.000 1.718 10 A CA 0.446 52.431 52.037 -0.087 0.000 0.768 10 A CB -0.223 18.581 19.000 -0.327 0.000 1.321 10 A HN 0.805 nan 8.150 nan 0.000 0.567 11 Y N -0.143 120.155 120.300 -0.003 0.000 2.833 11 Y HA 0.430 4.983 4.550 0.005 0.000 0.323 11 Y C 1.376 177.269 175.900 -0.012 0.000 1.220 11 Y CA -0.878 57.217 58.100 -0.007 0.000 1.174 11 Y CB 0.788 39.245 38.460 -0.005 0.000 1.404 11 Y HN 0.446 nan 8.280 nan 0.000 0.607 12 S N -0.417 115.385 115.700 0.170 0.000 2.625 12 S HA 0.432 4.900 4.470 -0.003 0.000 0.258 12 S C -0.419 174.222 174.600 0.068 0.000 1.256 12 S CA -0.420 57.821 58.200 0.069 0.000 0.983 12 S CB 0.831 64.044 63.200 0.021 0.000 1.032 12 S HN 0.611 nan 8.310 nan 0.000 0.572 13 c N 0.000 118.621 118.600 0.035 0.000 2.653 13 c HA 0.000 4.568 4.570 -0.003 0.000 0.325 13 c CA 0.000 56.348 56.329 0.031 0.000 1.963 13 c CB 0.000 42.527 42.510 0.028 0.000 2.134 13 c HN 0.000 nan 8.230 nan 0.000 0.568