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 1cf0_1_C DATA FIRST_RESID 3 DATA SEQUENCE PPPPPPPP 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 3 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 3 P C 0.000 177.300 177.300 -0.000 0.000 1.155 3 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 3 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 4 P HA 0.459 4.879 4.420 -0.000 0.000 0.306 4 P C -2.390 174.910 177.300 -0.000 0.000 1.301 4 P CA -0.774 62.326 63.100 -0.000 0.000 0.744 4 P CB -0.825 30.875 31.700 -0.000 0.000 1.400 5 P HA 0.238 4.658 4.420 -0.000 0.000 0.272 5 P C -2.452 174.848 177.300 -0.000 0.000 1.230 5 P CA -0.876 62.224 63.100 -0.000 0.000 0.788 5 P CB -1.011 30.689 31.700 -0.000 0.000 0.949 6 P HA 0.224 4.644 4.420 -0.000 0.000 0.271 6 P C -2.195 175.105 177.300 -0.000 0.000 1.233 6 P CA -0.697 62.403 63.100 -0.000 0.000 0.764 6 P CB -0.830 30.870 31.700 -0.000 0.000 0.825 7 P HA 0.262 4.682 4.420 -0.000 0.000 0.272 7 P C -2.202 175.098 177.300 -0.000 0.000 1.240 7 P CA -0.989 62.111 63.100 -0.000 0.000 0.791 7 P CB -0.831 30.869 31.700 -0.000 0.000 0.978 8 P HA 0.245 4.665 4.420 -0.000 0.000 0.274 8 P C -2.253 175.047 177.300 -0.000 0.000 1.260 8 P CA -0.826 62.274 63.100 -0.000 0.000 0.793 8 P CB -1.151 30.549 31.700 -0.000 0.000 1.048 9 P HA 0.228 4.648 4.420 -0.000 0.000 0.274 9 P C -2.175 175.126 177.300 -0.000 0.000 1.260 9 P CA -0.732 62.368 63.100 -0.000 0.000 0.793 9 P CB -1.189 30.511 31.700 -0.000 0.000 1.048 10 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 10 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 10 P CB 0.000 31.700 31.700 -0.000 0.000 0.726