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 1k1t_1_C DATA FIRST_RESID 201 DATA SEQUENCE RVXFEA 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 201 R HA 0.000 nan 4.340 nan 0.000 0.208 201 R C 0.000 176.316 176.300 0.027 0.000 0.893 201 R CA 0.000 56.112 56.100 0.020 0.000 0.921 201 R CB 0.000 30.310 30.300 0.017 0.000 0.687 205 E N 4.137 123.745 120.200 -0.986 0.000 2.366 205 E HA 0.829 5.179 4.350 0.000 0.000 0.278 205 E C -2.004 174.039 176.600 -0.928 0.000 0.923 205 E CA -0.477 55.470 56.400 -0.756 0.000 0.761 205 E CB 2.301 31.807 29.700 -0.323 0.000 1.231 205 E HN 1.241 nan 8.360 nan 0.000 0.443 206 A N 0.000 122.483 122.820 -0.562 0.000 2.254 206 A HA 0.000 4.320 4.320 0.000 0.000 0.244 206 A CA 0.000 51.861 52.037 -0.294 0.000 0.836 206 A CB 0.000 18.878 19.000 -0.203 0.000 0.831 206 A HN 0.000 nan 8.150 nan 0.000 0.486