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 3iet_1_Q DATA FIRST_RESID 212 DATA SEQUENCE GXKPPL 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 212 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 212 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 212 G C 0.000 174.900 174.900 -0.000 0.000 0.946 212 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 215 P HA 0.533 4.953 4.420 -0.000 0.000 0.281 215 P C -2.493 174.807 177.300 -0.000 0.000 1.281 215 P CA -1.201 61.899 63.100 -0.000 0.000 0.811 215 P CB -0.234 31.466 31.700 -0.000 0.000 1.154 216 P HA 0.092 4.512 4.420 -0.000 0.000 0.272 216 P C -0.400 176.900 177.300 -0.000 0.000 1.223 216 P CA -0.467 62.633 63.100 -0.000 0.000 0.784 216 P CB 0.375 32.075 31.700 -0.000 0.000 0.923 217 L N 0.000 121.223 121.223 -0.000 0.000 2.949 217 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 217 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 217 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 217 L HN 0.000 8.230 8.230 -0.000 0.000 0.502