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 2vdp_1_C DATA FIRST_RESID 404 DATA SEQUENCE GAKQAGDV 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 404 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 404 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 404 G C 0.000 174.900 174.900 -0.000 0.000 0.946 404 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 405 A N 1.120 123.940 122.820 -0.000 0.000 2.450 405 A HA 0.665 4.985 4.320 -0.000 0.000 0.255 405 A C 0.205 177.789 177.584 -0.000 0.000 1.096 405 A CA 0.960 52.997 52.037 -0.000 0.000 0.778 405 A CB -0.072 18.928 19.000 -0.000 0.000 1.031 405 A HN 1.076 9.226 8.150 -0.000 0.000 0.494 406 K N 1.298 121.698 120.400 -0.000 0.000 2.625 406 K HA 0.445 4.765 4.320 -0.000 0.000 0.284 406 K C -1.587 175.013 176.600 -0.000 0.000 0.984 406 K CA -0.913 55.374 56.287 -0.000 0.000 0.865 406 K CB 0.969 33.469 32.500 -0.000 0.000 1.468 406 K HN 0.271 8.521 8.250 -0.000 0.000 0.407 407 Q N 1.074 120.874 119.800 -0.000 0.000 2.721 407 Q HA 0.353 4.693 4.340 -0.000 0.000 0.257 407 Q C -0.546 175.454 176.000 -0.000 0.000 1.070 407 Q CA -0.207 55.596 55.803 -0.000 0.000 0.910 407 Q CB 1.447 30.185 28.738 -0.000 0.000 1.163 407 Q HN 0.770 9.040 8.270 -0.000 0.000 0.501 408 A N 0.245 123.065 122.820 -0.000 0.000 2.500 408 A HA 0.526 4.846 4.320 -0.000 0.000 0.267 408 A C 0.916 178.500 177.584 -0.000 0.000 1.290 408 A CA 0.211 52.248 52.037 -0.000 0.000 0.928 408 A CB 0.404 19.404 19.000 -0.000 0.000 1.066 408 A HN 0.474 8.624 8.150 -0.000 0.000 0.516 409 G N -0.790 108.010 108.800 -0.000 0.000 2.606 409 G HA2 0.371 4.331 3.960 -0.000 0.000 0.262 409 G HA3 0.371 4.331 3.960 -0.000 0.000 0.262 409 G C -0.652 174.248 174.900 -0.000 0.000 1.394 409 G CA -0.229 44.871 45.100 -0.000 0.000 1.044 409 G HN 0.111 8.401 8.290 -0.000 0.000 0.553 410 D N 0.147 120.547 120.400 -0.000 0.000 2.545 410 D HA 0.297 4.937 4.640 -0.000 0.000 0.227 410 D C 0.486 176.786 176.300 -0.000 0.000 1.150 410 D CA -0.094 53.906 54.000 -0.000 0.000 1.046 410 D CB -0.356 40.444 40.800 -0.000 0.000 1.098 410 D HN 0.364 8.734 8.370 -0.000 0.000 0.502 411 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