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 3ley_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 0.000 176.876 176.870 0.010 0.000 1.165 660 L CA 0.000 54.845 54.840 0.009 0.000 0.813 660 L CB 0.000 42.063 42.059 0.007 0.000 0.961 661 L N 3.063 124.294 121.223 0.013 0.000 2.416 661 L HA 0.319 4.661 4.340 0.003 0.000 0.272 661 L C 0.794 177.674 176.870 0.017 0.000 1.161 661 L CA -0.030 54.820 54.840 0.016 0.000 0.845 661 L CB 0.793 42.864 42.059 0.020 0.000 1.119 661 L HN 0.629 nan 8.230 nan 0.000 0.464 662 E N 3.350 123.560 120.200 0.017 0.000 2.366 662 E HA 0.365 4.716 4.350 0.003 0.000 0.266 662 E C -1.056 175.557 176.600 0.022 0.000 1.051 662 E CA -0.903 55.507 56.400 0.016 0.000 0.884 662 E CB 0.937 30.644 29.700 0.012 0.000 1.006 662 E HN 0.262 nan 8.360 nan 0.000 0.417 663 L N 2.932 124.166 121.223 0.019 0.000 2.397 663 L HA 0.195 4.536 4.340 0.003 0.000 0.271 663 L C 0.073 176.956 176.870 0.022 0.000 1.148 663 L CA 0.152 55.007 54.840 0.025 0.000 0.825 663 L CB 0.258 42.326 42.059 0.016 0.000 1.117 663 L HN 0.699 nan 8.230 nan 0.000 0.456 664 D N -0.094 120.332 120.400 0.042 0.000 2.494 664 D HA 0.312 4.954 4.640 0.003 0.000 0.259 664 D C 0.714 176.981 176.300 -0.054 0.000 1.109 664 D CA -0.867 53.144 54.000 0.019 0.000 1.040 664 D CB 0.566 41.425 40.800 0.098 0.000 1.175 664 D HN 0.503 nan 8.370 nan 0.000 0.584 665 K N -0.608 119.660 120.400 -0.219 0.000 2.173 665 K HA -0.197 4.125 4.320 0.003 0.000 0.207 665 K C 1.113 177.480 176.600 -0.389 0.000 1.046 665 K CA 1.311 57.354 56.287 -0.407 0.000 0.929 665 K CB -0.490 31.598 32.500 -0.687 0.000 0.720 665 K HN 0.566 nan 8.250 nan 0.000 0.453 666 W N 1.674 122.974 121.300 -0.000 0.000 2.678 666 W HA 0.237 4.897 4.660 -0.000 0.000 0.256 666 W C 1.259 177.778 176.519 -0.000 0.000 1.280 666 W CA -0.182 57.163 57.345 -0.000 0.000 1.345 666 W CB 0.009 29.470 29.460 -0.000 0.000 1.118 666 W HN 0.139 nan 8.180 nan 0.000 0.629 667 A N 0.000 122.917 122.820 0.161 0.000 2.254 667 A HA 0.000 4.322 4.320 0.003 0.000 0.244 667 A CA 0.000 52.097 52.037 0.101 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