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 3f2k_1_C DATA FIRST_RESID 13 DATA SEQUENCE LYFA 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.837 176.870 -0.055 0.000 1.165 13 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 13 L CB 0.000 41.980 42.059 -0.132 0.000 0.961 14 Y N -1.124 119.115 120.300 -0.101 0.000 2.598 14 Y HA 0.844 5.394 4.550 0.000 0.000 0.340 14 Y C -0.133 175.736 175.900 -0.051 0.000 1.038 14 Y CA -2.349 55.644 58.100 -0.178 0.000 1.100 14 Y CB 1.140 39.529 38.460 -0.118 0.000 1.281 14 Y HN 0.657 nan 8.280 nan 0.000 0.488 15 F N 2.573 122.605 119.950 0.137 0.000 2.590 15 F HA 0.284 4.811 4.527 0.000 0.000 0.389 15 F C 1.344 177.164 175.800 0.035 0.000 1.049 15 F CA -0.160 57.868 58.000 0.047 0.000 1.199 15 F CB 0.220 39.270 39.000 0.083 0.000 1.058 15 F HN 0.902 nan 8.300 nan 0.000 0.556 16 A N 0.000 122.893 122.820 0.122 0.000 2.254 16 A HA 0.000 4.320 4.320 0.000 0.000 0.244 16 A CA 0.000 52.077 52.037 0.066 0.000 0.836 16 A CB 0.000 19.013 19.000 0.021 0.000 0.831 16 A HN 0.000 nan 8.150 nan 0.000 0.486