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 3lex_1_C DATA FIRST_RESID 660 DATA SEQUENCE LLELDKWA 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 660 L HA 0.000 nan 4.340 nan 0.000 0.249 660 L C 0.000 176.876 176.870 0.011 0.000 1.165 660 L CA 0.000 nan 54.840 nan 0.000 0.813 660 L CB 0.000 nan 42.059 nan 0.000 0.961 661 L N 1.862 123.093 121.223 0.013 0.000 2.331 661 L HA 0.453 4.793 4.340 -0.000 0.000 0.278 661 L C 0.859 177.740 176.870 0.018 0.000 1.106 661 L CA -0.222 54.628 54.840 0.016 0.000 0.824 661 L CB 1.299 43.370 42.059 0.020 0.000 1.142 661 L HN 0.914 nan 8.230 nan 0.000 0.443 662 E N 2.786 122.996 120.200 0.018 0.000 2.481 662 E HA 0.004 4.354 4.350 -0.000 0.000 0.263 662 E C -0.750 175.865 176.600 0.024 0.000 0.992 662 E CA -0.605 55.806 56.400 0.018 0.000 0.938 662 E CB 0.663 30.373 29.700 0.016 0.000 0.933 662 E HN 0.306 nan 8.360 nan 0.000 0.453 663 L N 4.711 125.946 121.223 0.020 0.000 2.331 663 L HA 0.146 4.486 4.340 -0.000 0.000 0.278 663 L C 0.163 177.047 176.870 0.023 0.000 1.106 663 L CA 0.190 55.045 54.840 0.025 0.000 0.824 663 L CB 0.447 42.515 42.059 0.014 0.000 1.142 663 L HN 0.693 nan 8.230 nan 0.000 0.443 664 D N 1.708 122.135 120.400 0.045 0.000 2.569 664 D HA 0.248 4.888 4.640 -0.000 0.000 0.266 664 D C 0.855 177.136 176.300 -0.032 0.000 1.164 664 D CA -0.693 53.325 54.000 0.030 0.000 1.071 664 D CB 0.739 41.602 40.800 0.105 0.000 1.183 664 D HN 0.451 nan 8.370 nan 0.000 0.613 665 K N -0.646 119.650 120.400 -0.173 0.000 2.160 665 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 665 K C 1.284 177.676 176.600 -0.347 0.000 1.047 665 K CA 1.174 57.249 56.287 -0.354 0.000 0.930 665 K CB -0.498 31.640 32.500 -0.603 0.000 0.720 665 K HN 0.549 nan 8.250 nan 0.000 0.450 666 W N 1.858 123.158 121.300 -0.000 0.000 2.584 666 W HA 0.191 4.851 4.660 -0.000 0.000 0.264 666 W C 1.317 177.836 176.519 -0.000 0.000 1.264 666 W CA -0.079 57.266 57.345 -0.000 0.000 1.306 666 W CB -0.086 29.374 29.460 -0.000 0.000 1.110 666 W HN 0.145 nan 8.180 nan 0.000 0.606 667 A N 0.000 122.920 122.820 0.166 0.000 2.254 667 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 667 A CA 0.000 52.098 52.037 0.102 0.000 0.836 667 A CB 0.000 19.046 19.000 0.077 0.000 0.831 667 A HN 0.000 nan 8.150 nan 0.000 0.486