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 1awi_1_P DATA FIRST_RESID 1 DATA SEQUENCE PPPPPPPPPP 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 1 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 1 P C 0.000 177.300 177.300 -0.000 0.000 1.155 1 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 2 P HA 0.365 4.785 4.420 -0.000 0.000 0.271 2 P C -2.475 174.825 177.300 -0.000 0.000 1.233 2 P CA -0.497 62.603 63.100 -0.000 0.000 0.789 2 P CB 0.119 31.819 31.700 -0.000 0.000 0.951 3 P HA 0.270 4.690 4.420 -0.000 0.000 0.276 3 P C -2.311 174.989 177.300 -0.000 0.000 1.244 3 P CA -1.240 61.860 63.100 -0.000 0.000 0.801 3 P CB -0.805 30.895 31.700 -0.000 0.000 1.006 4 P HA 0.173 4.593 4.420 -0.000 0.000 0.267 4 P C -2.408 174.892 177.300 -0.000 0.000 1.205 4 P CA -0.643 62.457 63.100 -0.000 0.000 0.765 4 P CB -0.489 31.211 31.700 -0.000 0.000 0.828 5 P HA 0.347 4.767 4.420 -0.000 0.000 0.276 5 P C -2.213 175.087 177.300 -0.000 0.000 1.261 5 P CA -1.127 61.973 63.100 -0.000 0.000 0.800 5 P CB -0.977 30.723 31.700 -0.000 0.000 1.066 6 P HA 0.175 4.595 4.420 -0.000 0.000 0.271 6 P C -2.115 175.185 177.300 -0.000 0.000 1.233 6 P CA -0.789 62.311 63.100 -0.000 0.000 0.789 6 P CB -0.850 30.850 31.700 -0.000 0.000 0.951 7 P HA 0.292 4.712 4.420 -0.000 0.000 0.277 7 P C -2.529 174.771 177.300 -0.000 0.000 1.276 7 P CA -1.104 61.996 63.100 -0.000 0.000 0.788 7 P CB -0.769 30.931 31.700 -0.000 0.000 1.114 8 P HA 0.338 4.758 4.420 -0.000 0.000 0.276 8 P C -2.255 175.045 177.300 -0.000 0.000 1.244 8 P CA -1.033 62.067 63.100 -0.000 0.000 0.801 8 P CB -1.159 30.541 31.700 -0.000 0.000 1.006 9 P HA 0.043 4.463 4.420 -0.000 0.000 0.269 9 P C -1.988 175.312 177.300 -0.000 0.000 1.205 9 P CA -0.058 63.041 63.100 -0.000 0.000 0.780 9 P CB -1.110 30.590 31.700 -0.000 0.000 0.858 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