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_D 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 0.000 177.486 177.584 -0.163 0.000 1.274 1 A CA 0.000 51.978 52.037 -0.098 0.000 0.836 1 A CB 0.000 18.947 19.000 -0.089 0.000 0.831 2 P HA 0.378 nan 4.420 nan 0.000 0.266 2 P C 0.729 177.755 177.300 -0.458 0.000 1.195 2 P CA 0.002 62.772 63.100 -0.551 0.000 0.768 2 P CB 0.861 32.005 31.700 -0.925 0.000 0.838 3 S N 0.061 115.522 115.700 -0.399 0.000 2.496 3 S HA 0.028 4.498 4.470 -0.000 0.000 0.224 3 S C 0.551 175.087 174.600 -0.107 0.000 0.996 3 S CA 0.244 58.339 58.200 -0.174 0.000 0.927 3 S CB -0.450 62.716 63.200 -0.057 0.000 0.774 3 S HN 0.594 nan 8.310 nan 0.000 0.524 4 Y N 0.588 120.888 120.300 -0.000 0.000 2.392 4 Y HA 0.727 5.277 4.550 -0.000 0.000 0.323 4 Y C 0.351 176.251 175.900 -0.000 0.000 1.291 4 Y CA -1.727 56.373 58.100 -0.000 0.000 1.345 4 Y CB -0.187 38.273 38.460 -0.000 0.000 1.320 4 Y HN -0.276 nan 8.280 nan 0.000 0.518 5 S N 2.746 118.596 115.700 0.249 0.000 2.592 5 S HA 0.333 4.803 4.470 -0.000 0.000 0.271 5 S C -2.197 172.529 174.600 0.210 0.000 1.326 5 S CA -0.954 57.334 58.200 0.147 0.000 1.024 5 S CB 0.043 63.301 63.200 0.096 0.000 0.921 5 S HN 0.569 nan 8.310 nan 0.000 0.527 6 P HA 0.283 nan 4.420 nan 0.000 0.272 6 P C -2.627 174.722 177.300 0.082 0.000 1.230 6 P CA -1.391 61.773 63.100 0.107 0.000 0.788 6 P CB -0.787 30.946 31.700 0.055 0.000 0.949 7 P HA 0.189 nan 4.420 nan 0.000 0.271 7 P C -2.235 175.083 177.300 0.030 0.000 1.216 7 P CA -1.007 62.115 63.100 0.038 0.000 0.771 7 P CB -0.832 30.885 31.700 0.029 0.000 0.864 8 P HA 0.205 nan 4.420 nan 0.000 0.270 8 P C -2.376 174.932 177.300 0.014 0.000 1.223 8 P CA -1.124 61.986 63.100 0.017 0.000 0.785 8 P CB -1.143 30.565 31.700 0.013 0.000 0.923 9 P HA 0.052 nan 4.420 nan 0.000 0.263 9 P C -1.883 175.422 177.300 0.008 0.000 1.175 9 P CA -0.216 62.890 63.100 0.010 0.000 0.761 9 P CB -0.946 30.758 31.700 0.008 0.000 0.794 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P CA 0.000 63.103 63.100 0.005 0.000 0.800 10 P CB 0.000 31.703 31.700 0.005 0.000 0.726