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 3f58_1_P DATA FIRST_RESID 10 DATA SEQUENCE GGGXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXSIXXG PGRAF 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.955 174.900 0.092 0.000 0.946 10 G CA 0.000 45.154 45.100 0.090 0.000 0.502 11 G N -1.412 107.422 108.800 0.057 0.000 3.192 11 G HA2 0.609 4.569 3.960 -0.000 0.000 0.239 11 G HA3 0.609 4.569 3.960 -0.000 0.000 0.239 11 G C 0.522 175.442 174.900 0.034 0.000 1.084 11 G CA 1.019 46.146 45.100 0.045 0.000 0.784 11 G HN 1.473 nan 8.290 nan 0.000 0.540 320 P HA -0.046 nan 4.420 nan 0.000 0.219 320 P C 1.583 178.882 177.300 -0.002 0.000 1.146 320 P CA 1.618 64.718 63.100 0.000 0.000 0.808 320 P CB 0.233 31.932 31.700 -0.001 0.000 0.779 321 G N -0.423 108.378 108.800 0.003 0.000 2.880 321 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.209 321 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.209 321 G C 0.788 175.692 174.900 0.007 0.000 1.157 321 G CA -0.249 44.852 45.100 0.002 0.000 0.779 321 G HN 0.138 nan 8.290 nan 0.000 0.539 322 R N 0.846 121.356 120.500 0.018 0.000 2.449 322 R HA 0.288 4.628 4.340 -0.000 0.000 0.296 322 R C 1.322 177.633 176.300 0.019 0.000 1.047 322 R CA 0.252 56.377 56.100 0.042 0.000 1.018 322 R CB 0.767 31.104 30.300 0.061 0.000 0.962 322 R HN 0.077 nan 8.270 nan 0.000 0.428 323 A N 3.678 126.516 122.820 0.030 0.000 2.019 323 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 323 A C 0.295 177.658 177.584 -0.368 0.000 1.164 323 A CA 1.194 53.145 52.037 -0.143 0.000 0.644 323 A CB -0.082 18.856 19.000 -0.102 0.000 0.805 323 A HN 0.548 nan 8.150 nan 0.000 0.449 324 F N 0.000 119.950 119.950 -0.000 0.000 2.286 324 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 324 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 324 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 324 F HN 0.000 nan 8.300 nan 0.000 0.574