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 1evh_1_B DATA FIRST_RESID 1001 DATA SEQUENCE FPPPP 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 1001 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 1001 F C 0.000 175.800 175.800 -0.000 0.000 0.967 1001 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 1001 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 1002 P HA 0.430 nan 4.420 nan 0.000 0.276 1002 P C -2.740 174.620 177.300 0.100 0.000 1.252 1002 P CA -0.904 62.260 63.100 0.106 0.000 0.802 1002 P CB 0.389 32.134 31.700 0.075 0.000 1.035 1003 P HA 0.195 nan 4.420 nan 0.000 0.272 1003 P C -2.140 175.179 177.300 0.033 0.000 1.223 1003 P CA -0.799 62.326 63.100 0.042 0.000 0.784 1003 P CB -0.522 31.196 31.700 0.030 0.000 0.923 1004 P HA 0.279 nan 4.420 nan 0.000 0.273 1004 P C -2.246 175.059 177.300 0.009 0.000 1.250 1004 P CA -0.948 62.157 63.100 0.009 0.000 0.793 1004 P CB -1.069 30.628 31.700 -0.005 0.000 1.011 1005 P HA 0.000 nan 4.420 nan 0.000 0.000 1005 P CA 0.000 63.104 63.100 0.006 0.000 0.000 1005 P CB 0.000 31.703 31.700 0.004 0.000 0.000