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_P 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 0.000 176.877 176.870 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 2.000 123.231 121.223 0.013 0.000 2.410 661 L HA 0.394 4.735 4.340 0.002 0.000 0.273 661 L C 0.964 177.846 176.870 0.019 0.000 1.152 661 L CA -0.008 54.842 54.840 0.017 0.000 0.855 661 L CB 1.137 43.207 42.059 0.019 0.000 1.129 661 L HN 0.943 nan 8.230 nan 0.000 0.463 662 E N 3.419 123.631 120.200 0.019 0.000 2.437 662 E HA 0.059 4.411 4.350 0.002 0.000 0.263 662 E C -0.848 175.768 176.600 0.026 0.000 1.030 662 E CA -0.425 55.986 56.400 0.019 0.000 0.934 662 E CB 0.678 30.389 29.700 0.017 0.000 0.943 662 E HN 0.420 nan 8.360 nan 0.000 0.444 663 L N 4.365 125.602 121.223 0.023 0.000 2.331 663 L HA 0.184 4.525 4.340 0.002 0.000 0.278 663 L C 0.092 176.979 176.870 0.029 0.000 1.106 663 L CA -0.382 54.475 54.840 0.029 0.000 0.824 663 L CB 0.727 42.797 42.059 0.018 0.000 1.142 663 L HN 0.686 nan 8.230 nan 0.000 0.443 664 D N 1.040 121.471 120.400 0.053 0.000 2.569 664 D HA 0.205 4.847 4.640 0.002 0.000 0.266 664 D C 0.775 177.064 176.300 -0.018 0.000 1.164 664 D CA -0.868 53.157 54.000 0.042 0.000 1.071 664 D CB 0.640 41.513 40.800 0.122 0.000 1.183 664 D HN 0.446 nan 8.370 nan 0.000 0.613 665 K N -0.697 119.609 120.400 -0.158 0.000 2.160 665 K HA -0.168 4.154 4.320 0.002 0.000 0.206 665 K C 1.253 177.651 176.600 -0.336 0.000 1.047 665 K CA 1.169 57.252 56.287 -0.339 0.000 0.930 665 K CB -0.479 31.671 32.500 -0.584 0.000 0.720 665 K HN 0.546 nan 8.250 nan 0.000 0.450 666 W N 1.866 123.166 121.300 -0.000 0.000 2.584 666 W HA 0.213 4.873 4.660 -0.000 0.000 0.264 666 W C 1.325 177.844 176.519 -0.000 0.000 1.264 666 W CA -0.089 57.256 57.345 -0.000 0.000 1.306 666 W CB -0.094 29.366 29.460 -0.000 0.000 1.110 666 W HN 0.131 nan 8.180 nan 0.000 0.606 667 A N 0.000 122.924 122.820 0.173 0.000 2.254 667 A HA 0.000 4.321 4.320 0.002 0.000 0.244 667 A CA 0.000 52.100 52.037 0.105 0.000 0.836 667 A CB 0.000 19.047 19.000 0.079 0.000 0.831 667 A HN 0.000 nan 8.150 nan 0.000 0.486