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 2vdq_1_C DATA FIRST_RESID 405 DATA SEQUENCE AKQRGDV 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 405 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 405 A C 0.000 177.584 177.584 -0.000 0.000 1.274 405 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 405 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 406 K N 0.481 120.881 120.400 -0.000 0.000 2.032 406 K HA -0.035 4.285 4.320 -0.000 0.000 0.209 406 K C 0.631 177.231 176.600 -0.000 0.000 1.048 406 K CA 1.244 57.531 56.287 -0.000 0.000 0.927 406 K CB -0.104 32.396 32.500 -0.000 0.000 0.712 406 K HN 0.555 8.805 8.250 -0.000 0.000 0.441 407 Q N 0.593 120.393 119.800 -0.000 0.000 2.279 407 Q HA 0.140 4.480 4.340 -0.000 0.000 0.256 407 Q C 0.146 176.146 176.000 -0.000 0.000 0.937 407 Q CA 0.121 55.924 55.803 -0.000 0.000 0.933 407 Q CB 1.244 29.982 28.738 -0.000 0.000 1.189 407 Q HN 0.169 8.439 8.270 -0.000 0.000 0.417 408 R N 1.369 121.869 120.500 -0.000 0.000 2.397 408 R HA 0.178 4.518 4.340 -0.000 0.000 0.241 408 R C 0.775 177.075 176.300 -0.000 0.000 0.914 408 R CA -0.108 55.992 56.100 -0.000 0.000 1.071 408 R CB 0.788 31.088 30.300 -0.000 0.000 1.116 408 R HN 0.589 8.859 8.270 -0.000 0.000 0.524 409 G N 0.504 109.304 108.800 -0.000 0.000 2.543 409 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.267 409 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.267 409 G C -0.776 174.124 174.900 -0.000 0.000 1.406 409 G CA -0.361 44.739 45.100 -0.000 0.000 1.048 409 G HN 0.041 8.331 8.290 -0.000 0.000 0.548 410 D N 0.020 120.420 120.400 -0.000 0.000 2.558 410 D HA 0.325 4.965 4.640 -0.000 0.000 0.221 410 D C 0.415 176.715 176.300 -0.000 0.000 1.143 410 D CA -0.180 53.820 54.000 -0.000 0.000 1.010 410 D CB -0.214 40.586 40.800 -0.000 0.000 1.068 410 D HN 0.363 8.733 8.370 -0.000 0.000 0.511 411 V N 0.000 119.914 119.914 -0.000 0.000 2.409 411 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 411 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 411 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 411 V HN 0.000 8.190 8.190 -0.000 0.000 0.556