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 3eg1_1_C DATA FIRST_RESID 1 DATA SEQUENCE APSYSPPPPP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.484 177.584 -0.167 0.000 1.274 1 A CA 0.000 51.975 52.037 -0.104 0.000 0.836 1 A CB 0.000 18.943 19.000 -0.095 0.000 0.831 2 P HA 0.428 nan 4.420 nan 0.000 0.269 2 P C 0.715 177.748 177.300 -0.446 0.000 1.215 2 P CA -0.078 62.705 63.100 -0.528 0.000 0.780 2 P CB 0.832 31.921 31.700 -1.018 0.000 0.898 3 S N -0.482 114.998 115.700 -0.367 0.000 2.470 3 S HA 0.024 4.494 4.470 0.001 0.000 0.225 3 S C 0.628 175.166 174.600 -0.105 0.000 1.006 3 S CA 0.277 58.380 58.200 -0.162 0.000 0.934 3 S CB -0.476 62.695 63.200 -0.049 0.000 0.778 3 S HN 0.570 nan 8.310 nan 0.000 0.517 4 Y N 1.287 121.587 120.300 -0.000 0.000 2.240 4 Y HA 0.635 5.185 4.550 -0.000 0.000 0.341 4 Y C 0.683 176.583 175.900 -0.000 0.000 1.326 4 Y CA -1.505 56.596 58.100 -0.000 0.000 1.569 4 Y CB -0.425 38.035 38.460 -0.000 0.000 1.426 4 Y HN -0.137 nan 8.280 nan 0.000 0.587 5 S N 2.184 118.050 115.700 0.276 0.000 2.562 5 S HA 0.420 4.890 4.470 0.001 0.000 0.275 5 S C -2.199 172.533 174.600 0.220 0.000 1.281 5 S CA -1.474 56.821 58.200 0.160 0.000 1.045 5 S CB -0.283 62.978 63.200 0.101 0.000 0.962 5 S HN 0.608 nan 8.310 nan 0.000 0.503 6 P HA 0.270 nan 4.420 nan 0.000 0.271 6 P C -2.649 174.702 177.300 0.085 0.000 1.233 6 P CA -1.270 61.900 63.100 0.117 0.000 0.789 6 P CB -0.756 30.980 31.700 0.059 0.000 0.951 7 P HA 0.173 nan 4.420 nan 0.000 0.269 7 P C -2.267 175.051 177.300 0.030 0.000 1.209 7 P CA -0.931 62.192 63.100 0.039 0.000 0.776 7 P CB -0.897 30.821 31.700 0.030 0.000 0.876 8 P HA 0.281 nan 4.420 nan 0.000 0.272 8 P C -2.387 174.921 177.300 0.014 0.000 1.230 8 P CA -1.377 61.733 63.100 0.017 0.000 0.788 8 P CB -1.317 30.391 31.700 0.013 0.000 0.949 9 P HA 0.159 nan 4.420 nan 0.000 0.266 9 P C -1.961 175.344 177.300 0.008 0.000 1.195 9 P CA -0.665 62.441 63.100 0.010 0.000 0.768 9 P CB -0.957 30.748 31.700 0.008 0.000 0.838 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P CA 0.000 63.103 63.100 0.006 0.000 0.800 10 P CB 0.000 31.703 31.700 0.005 0.000 0.726