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 1gyb_1_G DATA FIRST_RESID 42 DATA SEQUENCE GFSF 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 42 G HA2 0.000 nan 3.960 nan 0.000 0.244 42 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 42 G C 0.000 174.755 174.900 -0.241 0.000 0.946 42 G CA 0.000 44.831 45.100 -0.449 0.000 0.502 43 F N 1.475 121.376 119.950 -0.082 0.000 2.137 43 F HA 0.228 4.756 4.527 0.001 0.000 0.195 43 F C 1.231 176.891 175.800 -0.233 0.000 0.661 43 F CA 0.542 58.444 58.000 -0.162 0.000 0.878 43 F CB -0.503 38.370 39.000 -0.211 0.000 0.820 43 F HN 0.451 nan 8.300 nan 0.000 0.662 44 S N -1.208 114.382 115.700 -0.183 0.000 2.840 44 S HA 0.921 5.391 4.470 0.000 0.000 0.307 44 S C -1.302 172.761 174.600 -0.895 0.000 1.180 44 S CA -1.046 56.946 58.200 -0.346 0.000 0.846 44 S CB 2.388 65.526 63.200 -0.102 0.000 1.233 44 S HN 0.542 nan 8.310 nan 0.000 0.548 45 F N 0.000 119.976 119.950 0.043 0.000 2.286 45 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 45 F CA 0.000 58.015 58.000 0.025 0.000 1.383 45 F CB 0.000 39.008 39.000 0.014 0.000 1.145 45 F HN 0.000 nan 8.300 nan 0.000 0.574