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 3olf_1_B DATA FIRST_RESID 745 DATA SEQUENCE DHQLLRYLLD K 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 745 D HA 0.000 nan 4.640 nan 0.000 0.175 745 D C 0.000 176.176 176.300 -0.206 0.000 2.045 745 D CA 0.000 53.850 54.000 -0.250 0.000 0.868 745 D CB 0.000 40.735 40.800 -0.109 0.000 0.688 746 H N 0.542 119.622 119.070 0.017 0.000 2.899 746 H HA -0.200 4.358 4.556 0.004 0.000 0.282 746 H C 1.369 176.718 175.328 0.035 0.000 1.198 746 H CA 1.073 57.135 56.048 0.023 0.000 1.140 746 H CB -1.685 28.089 29.762 0.020 0.000 1.317 746 H HN 0.287 nan 8.280 nan 0.000 0.375 747 Q N 1.142 120.999 119.800 0.095 0.000 2.077 747 Q HA -0.181 4.162 4.340 0.004 0.000 0.206 747 Q C 1.939 178.013 176.000 0.123 0.000 0.989 747 Q CA 2.178 58.032 55.803 0.086 0.000 0.853 747 Q CB -0.035 28.726 28.738 0.038 0.000 0.907 747 Q HN 0.769 nan 8.270 nan 0.000 0.418 748 L N -0.128 121.160 121.223 0.108 0.000 2.017 748 L HA -0.185 4.158 4.340 0.004 0.000 0.208 748 L C 2.493 179.460 176.870 0.162 0.000 1.073 748 L CA 0.548 55.464 54.840 0.126 0.000 0.745 748 L CB -0.472 41.634 42.059 0.078 0.000 0.894 748 L HN 0.323 nan 8.230 nan 0.000 0.432 749 L N 0.084 121.386 121.223 0.131 0.000 2.046 749 L HA -0.201 4.142 4.340 0.004 0.000 0.208 749 L C 2.753 179.670 176.870 0.078 0.000 1.077 749 L CA 1.689 56.584 54.840 0.091 0.000 0.747 749 L CB -0.634 41.466 42.059 0.067 0.000 0.896 749 L HN 0.129 nan 8.230 nan 0.000 0.432 750 R N -2.160 118.402 120.500 0.103 0.000 2.081 750 R HA -0.251 4.091 4.340 0.004 0.000 0.235 750 R C 2.388 178.726 176.300 0.064 0.000 1.131 750 R CA 1.762 57.907 56.100 0.075 0.000 0.960 750 R CB -0.536 29.820 30.300 0.095 0.000 0.856 750 R HN 0.433 nan 8.270 nan 0.000 0.436 751 Y N 1.172 121.486 120.300 0.022 0.000 2.070 751 Y HA -0.225 4.325 4.550 0.000 0.000 0.280 751 Y C 1.890 177.797 175.900 0.011 0.000 1.148 751 Y CA 1.928 60.038 58.100 0.015 0.000 1.125 751 Y CB -0.399 38.070 38.460 0.015 0.000 0.975 751 Y HN 0.022 nan 8.280 nan 0.000 0.492 752 L N -0.456 120.780 121.223 0.022 0.000 2.079 752 L HA -0.270 4.072 4.340 0.004 0.000 0.210 752 L C 2.445 179.250 176.870 -0.108 0.000 1.081 752 L CA 1.324 56.137 54.840 -0.045 0.000 0.752 752 L CB -0.649 41.441 42.059 0.052 0.000 0.896 752 L HN 0.324 nan 8.230 nan 0.000 0.433 753 L N -0.768 120.410 121.223 -0.076 0.000 2.156 753 L HA -0.166 4.176 4.340 0.004 0.000 0.208 753 L C 2.031 178.840 176.870 -0.101 0.000 1.095 753 L CA 0.925 55.723 54.840 -0.070 0.000 0.770 753 L CB -0.344 41.692 42.059 -0.040 0.000 0.914 753 L HN 0.304 nan 8.230 nan 0.000 0.439 754 D N -0.811 119.499 120.400 -0.150 0.000 2.320 754 D HA 0.025 4.668 4.640 0.004 0.000 0.228 754 D C 0.695 176.860 176.300 -0.225 0.000 0.978 754 D CA 0.087 53.995 54.000 -0.153 0.000 0.905 754 D CB 0.075 40.806 40.800 -0.115 0.000 1.051 754 D HN -0.026 nan 8.370 nan 0.000 0.471 755 K N 0.000 120.136 120.400 -0.440 0.000 0.000 755 K HA 0.000 4.323 4.320 0.004 0.000 0.000 755 K CA 0.000 55.987 56.287 -0.499 0.000 0.000 755 K CB 0.000 32.297 32.500 -0.339 0.000 0.000 755 K HN 0.000 nan 8.250 nan 0.000 0.000