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 2g44_1_C DATA FIRST_RESID 688 DATA SEQUENCE KILHRLLQD 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 688 K HA 0.000 4.320 4.320 0.000 0.000 0.191 688 K C 0.000 176.632 176.600 0.054 0.000 0.988 688 K CA 0.000 56.315 56.287 0.046 0.000 0.838 688 K CB 0.000 32.534 32.500 0.057 0.000 1.064 689 I N 1.166 121.757 120.570 0.034 0.000 2.399 689 I HA -0.295 3.875 4.170 -0.000 0.000 0.254 689 I C 1.790 177.933 176.117 0.044 0.000 1.146 689 I CA 1.129 62.446 61.300 0.029 0.000 1.412 689 I CB -0.241 37.770 38.000 0.018 0.000 1.076 689 I HN 0.661 8.871 8.210 0.000 0.000 0.432 690 L N 0.438 121.694 121.223 0.055 0.000 2.056 690 L HA -0.255 4.085 4.340 -0.000 0.000 0.207 690 L C 2.668 179.603 176.870 0.109 0.000 1.078 690 L CA 2.019 56.894 54.840 0.059 0.000 0.749 690 L CB -0.912 41.170 42.059 0.039 0.000 0.901 690 L HN 0.242 8.472 8.230 0.000 0.000 0.433 691 H N 0.120 119.190 119.070 -0.000 0.000 2.321 691 H HA -0.096 4.460 4.556 -0.000 0.000 0.300 691 H C 2.386 177.714 175.328 -0.000 0.000 1.087 691 H CA 1.970 58.018 56.048 -0.000 0.000 1.319 691 H CB 0.052 29.814 29.762 -0.000 0.000 1.379 691 H HN 0.282 8.562 8.280 0.000 0.000 0.501 692 R N -0.635 119.903 120.500 0.063 0.000 2.082 692 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 692 R C 2.470 178.788 176.300 0.029 0.000 1.136 692 R CA 1.467 57.561 56.100 -0.010 0.000 0.935 692 R CB -0.478 29.805 30.300 -0.027 0.000 0.842 692 R HN 0.211 8.481 8.270 0.000 0.000 0.430 693 L N 0.983 122.229 121.223 0.038 0.000 2.013 693 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 693 L C 2.393 179.289 176.870 0.042 0.000 1.073 693 L CA 1.584 56.443 54.840 0.032 0.000 0.753 693 L CB -0.780 41.296 42.059 0.028 0.000 0.890 693 L HN 0.211 8.441 8.230 0.000 0.000 0.432 694 L N -0.667 120.596 121.223 0.067 0.000 1.994 694 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 694 L C 2.482 179.394 176.870 0.069 0.000 1.071 694 L CA 1.589 56.468 54.840 0.064 0.000 0.745 694 L CB -0.472 41.629 42.059 0.069 0.000 0.892 694 L HN 0.509 8.739 8.230 0.000 0.000 0.431 695 Q N -1.073 118.791 119.800 0.106 0.000 2.515 695 Q HA -0.037 4.303 4.340 -0.000 0.000 0.214 695 Q C 0.048 176.071 176.000 0.038 0.000 0.971 695 Q CA 0.386 56.237 55.803 0.081 0.000 0.952 695 Q CB 0.012 28.809 28.738 0.099 0.000 0.999 695 Q HN 0.334 8.604 8.270 0.000 0.000 0.524 696 D N 0.000 120.418 120.400 0.030 0.000 6.856 696 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 696 D CA 0.000 54.009 54.000 0.016 0.000 0.868 696 D CB 0.000 40.806 40.800 0.009 0.000 0.688 696 D HN 0.000 8.370 8.370 0.000 0.000 0.683