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 2fnx_1_P DATA FIRST_RESID 1 DATA SEQUENCE VIAK 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 1 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 I N 0.265 120.835 120.570 -0.000 0.000 2.842 2 I HA 0.856 5.026 4.170 -0.000 0.000 0.297 2 I C 0.260 176.377 176.117 -0.000 0.000 1.380 2 I CA 0.581 61.881 61.300 -0.000 0.000 1.018 2 I CB 2.036 40.036 38.000 -0.000 0.000 1.311 2 I HN 0.985 9.195 8.210 -0.000 0.000 0.439 3 A N 4.856 127.676 122.820 -0.000 0.000 6.544 3 A HA -0.163 4.157 4.320 -0.000 0.000 0.333 3 A C 0.441 178.025 177.584 -0.000 0.000 1.988 3 A CA 1.283 53.320 52.037 -0.000 0.000 1.009 3 A CB -1.355 17.645 19.000 -0.000 0.000 1.143 3 A HN 1.259 9.409 8.150 -0.000 0.000 0.450 4 K N 0.000 120.400 120.400 -0.000 0.000 2.780 4 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 4 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 4 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 4 K HN 0.000 8.250 8.250 -0.000 0.000 0.543