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 1a3j_1_A DATA FIRST_RESID 1 DATA SEQUENCE PPGPPGPPG 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 0.466 4.886 4.420 -0.000 0.000 0.270 2 P C 0.457 177.757 177.300 -0.000 0.000 1.223 2 P CA 0.094 63.194 63.100 -0.000 0.000 0.785 2 P CB 0.113 31.814 31.700 -0.000 0.000 0.923 3 G N 1.444 110.244 108.800 -0.000 0.000 2.651 3 G HA2 0.431 4.391 3.960 -0.000 0.000 0.260 3 G HA3 0.431 4.391 3.960 -0.000 0.000 0.260 3 G C -2.102 172.798 174.900 -0.000 0.000 1.216 3 G CA -0.781 44.319 45.100 -0.000 0.000 0.913 3 G HN 0.510 8.800 8.290 -0.000 0.000 0.535 4 P HA 0.368 4.788 4.420 -0.000 0.000 0.276 4 P C -2.410 174.890 177.300 -0.000 0.000 1.261 4 P CA -1.038 62.062 63.100 -0.000 0.000 0.800 4 P CB -0.150 31.550 31.700 -0.000 0.000 1.066 5 P HA 0.209 4.629 4.420 -0.000 0.000 0.269 5 P C 0.518 177.818 177.300 -0.000 0.000 1.215 5 P CA 0.007 63.107 63.100 -0.000 0.000 0.780 5 P CB -0.017 31.683 31.700 -0.000 0.000 0.898 6 G N 1.600 110.400 108.800 -0.000 0.000 2.588 6 G HA2 0.447 4.407 3.960 -0.000 0.000 0.278 6 G HA3 0.447 4.407 3.960 -0.000 0.000 0.278 6 G C -2.126 172.774 174.900 -0.000 0.000 1.307 6 G CA -0.794 44.306 45.100 -0.000 0.000 1.016 6 G HN 0.480 8.770 8.290 -0.000 0.000 0.503 7 P HA 0.344 4.764 4.420 -0.000 0.000 0.274 7 P C -2.403 174.897 177.300 -0.000 0.000 1.237 7 P CA -0.952 62.148 63.100 -0.000 0.000 0.793 7 P CB -0.149 31.551 31.700 -0.000 0.000 0.977 8 P HA 0.186 4.606 4.420 -0.000 0.000 0.269 8 P C 0.054 177.354 177.300 -0.000 0.000 1.215 8 P CA 0.002 63.102 63.100 -0.000 0.000 0.780 8 P CB 0.107 31.807 31.700 -0.000 0.000 0.898 9 G N 0.000 108.800 108.800 -0.000 0.000 5.446 9 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 9 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 9 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 9 G HN 0.000 8.290 8.290 -0.000 0.000 0.925