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 3fdm_1_E DATA FIRST_RESID 2 DATA SEQUENCE AXRXLXKXGD AFNR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.580 177.584 -0.007 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 2 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 11 D N 1.651 122.095 120.400 0.073 0.000 2.149 11 D HA 0.145 4.786 4.640 0.000 0.000 0.201 11 D C 2.672 179.013 176.300 0.068 0.000 0.972 11 D CA 1.255 55.291 54.000 0.060 0.000 0.835 11 D CB -0.157 40.665 40.800 0.037 0.000 0.966 11 D HN 0.377 nan 8.370 nan 0.000 0.476 12 A N 0.323 123.194 122.820 0.085 0.000 1.902 12 A HA -0.171 4.149 4.320 0.000 0.000 0.217 12 A C 1.920 179.586 177.584 0.135 0.000 1.181 12 A CA 0.851 52.944 52.037 0.093 0.000 0.623 12 A CB -0.879 18.180 19.000 0.097 0.000 0.818 12 A HN 0.214 nan 8.150 nan 0.000 0.443 13 F N 0.699 120.649 119.950 -0.000 0.000 2.748 13 F HA 0.109 4.636 4.527 -0.000 0.000 0.299 13 F C 0.782 176.582 175.800 -0.000 0.000 1.154 13 F CA 0.066 58.066 58.000 -0.000 0.000 1.446 13 F CB -0.332 38.668 39.000 -0.000 0.000 1.112 13 F HN 0.235 nan 8.300 nan 0.000 0.584 14 N N 1.637 120.363 118.700 0.045 0.000 2.452 14 N HA 0.098 4.838 4.740 0.000 0.000 0.266 14 N C -0.309 175.155 175.510 -0.077 0.000 1.175 14 N CA 0.115 53.158 53.050 -0.012 0.000 0.945 14 N CB 0.390 38.892 38.487 0.025 0.000 1.063 14 N HN 0.152 nan 8.380 nan 0.000 0.472 15 R N 0.000 120.433 120.500 -0.112 0.000 2.786 15 R HA 0.000 4.340 4.340 0.000 0.000 0.208 15 R CA 0.000 56.036 56.100 -0.107 0.000 0.921 15 R CB 0.000 30.212 30.300 -0.146 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535