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 3fej_1_B DATA FIRST_RESID 631 DATA SEQUENCE HKLVQLLTTT 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 631 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 631 H C 0.000 175.328 175.328 -0.000 0.000 0.993 631 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 631 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 632 K N 1.537 122.001 120.400 0.105 0.000 2.103 632 K HA 0.153 4.473 4.320 0.000 0.000 0.204 632 K C 2.058 178.674 176.600 0.026 0.000 1.052 632 K CA 0.981 57.299 56.287 0.051 0.000 0.945 632 K CB 0.229 32.747 32.500 0.031 0.000 0.722 632 K HN 0.034 nan 8.250 nan 0.000 0.443 633 L N 0.515 121.743 121.223 0.008 0.000 2.056 633 L HA -0.176 4.164 4.340 0.000 0.000 0.207 633 L C 2.269 179.147 176.870 0.012 0.000 1.078 633 L CA 0.876 55.717 54.840 0.001 0.000 0.749 633 L CB -0.502 41.547 42.059 -0.017 0.000 0.901 633 L HN -0.010 nan 8.230 nan 0.000 0.433 634 V N -0.223 119.707 119.914 0.026 0.000 2.332 634 V HA -0.332 3.788 4.120 0.000 0.000 0.248 634 V C 2.503 178.613 176.094 0.026 0.000 1.055 634 V CA 1.789 64.107 62.300 0.031 0.000 1.038 634 V CB -0.588 31.265 31.823 0.050 0.000 0.651 634 V HN 0.518 nan 8.190 nan 0.000 0.450 635 Q N -0.498 119.320 119.800 0.031 0.000 2.050 635 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 635 Q C 2.322 178.331 176.000 0.015 0.000 0.980 635 Q CA 1.644 57.460 55.803 0.023 0.000 0.840 635 Q CB -0.289 28.464 28.738 0.025 0.000 0.898 635 Q HN 0.548 nan 8.270 nan 0.000 0.424 636 L N 0.272 121.503 121.223 0.014 0.000 2.083 636 L HA -0.197 4.144 4.340 0.000 0.000 0.209 636 L C 2.272 179.146 176.870 0.007 0.000 1.083 636 L CA 0.862 55.708 54.840 0.009 0.000 0.752 636 L CB -0.348 41.715 42.059 0.006 0.000 0.899 636 L HN 0.238 nan 8.230 nan 0.000 0.433 637 L N -0.566 120.662 121.223 0.008 0.000 2.291 637 L HA -0.123 4.217 4.340 0.000 0.000 0.214 637 L C 2.294 179.169 176.870 0.007 0.000 1.120 637 L CA 1.533 56.377 54.840 0.007 0.000 0.799 637 L CB -0.453 41.610 42.059 0.007 0.000 0.925 637 L HN 0.442 nan 8.230 nan 0.000 0.446 638 T N -6.390 108.169 114.554 0.009 0.000 3.054 638 T HA 0.099 4.450 4.350 0.000 0.000 0.255 638 T C 0.815 175.519 174.700 0.007 0.000 1.035 638 T CA -0.239 61.866 62.100 0.008 0.000 0.941 638 T CB -0.189 68.685 68.868 0.009 0.000 1.026 638 T HN -0.046 nan 8.240 nan 0.000 0.533 639 T N 4.068 118.626 114.554 0.007 0.000 2.940 639 T HA 0.413 4.764 4.350 0.000 0.000 0.309 639 T C 0.638 175.340 174.700 0.004 0.000 1.056 639 T CA 0.114 62.217 62.100 0.005 0.000 1.137 639 T CB 0.881 69.752 68.868 0.006 0.000 0.976 639 T HN 0.666 nan 8.240 nan 0.000 0.547 640 T N 0.000 114.556 114.554 0.004 0.000 3.816 640 T HA 0.000 4.350 4.350 0.000 0.000 0.228 640 T CA 0.000 62.102 62.100 0.003 0.000 1.349 640 T CB 0.000 68.870 68.868 0.003 0.000 0.612 640 T HN 0.000 nan 8.240 nan 0.000 0.658