################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 21031 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC' 1 $sample_1 isotropic 21031 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 21031 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 21031 1 4 '2D 1H-1H NOESY' 2 $sample_2 isotropic 21031 1 6 '2D 1H-13C HSQC-COSY' 1 $sample_1 isotropic 21031 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MAG HM1 H 1 3.496 0.002 . 1 . . . . 1 MAG HM1 . 21031 1 2 . 1 1 1 1 MAG HM2 H 1 3.496 0.002 . 1 . . . . 1 MAG HM2 . 21031 1 3 . 1 1 1 1 MAG HM3 H 1 3.496 0.002 . 1 . . . . 1 MAG HM3 . 21031 1 4 . 1 1 1 1 MAG H1 H 1 4.426 0.002 . 1 . . . . 1 MAG H1 . 21031 1 5 . 1 1 1 1 MAG H2 H 1 3.898 0.004 . 1 . . . . 1 MAG H2 . 21031 1 6 . 1 1 1 1 MAG H3 H 1 4.041 0.004 . 1 . . . . 1 MAG H3 . 21031 1 7 . 1 1 1 1 MAG H4 H 1 3.726 0.002 . 1 . . . . 1 MAG H4 . 21031 1 8 . 1 1 1 1 MAG H5 H 1 3.546 0.002 . 1 . . . . 1 MAG H5 . 21031 1 9 . 1 1 1 1 MAG H61 H 1 3.868 0.002 . 2 . . . . 1 MAG H61 . 21031 1 10 . 1 1 1 1 MAG H62 H 1 3.983 0.002 . 2 . . . . 1 MAG H62 . 21031 1 11 . 1 1 1 1 MAG HN2 H 1 8.561 0.002 . 1 . . . . 1 MAG HN2 . 21031 1 12 . 1 1 1 1 MAG H81 H 1 2.028 0.002 . 1 . . . . 1 MAG H81 . 21031 1 13 . 1 1 1 1 MAG H82 H 1 2.028 0.002 . 1 . . . . 1 MAG H82 . 21031 1 14 . 1 1 1 1 MAG H83 H 1 2.028 0.002 . 1 . . . . 1 MAG H83 . 21031 1 15 . 1 1 1 1 MAG C1 C 13 104.584 0.050 . 1 . . . . 1 MAG C1 . 21031 1 16 . 1 1 1 1 MAG C2 C 13 58.214 0.050 . 1 . . . . 1 MAG C2 . 21031 1 17 . 1 1 1 1 MAG C3 C 13 78.710 0.050 . 1 . . . . 1 MAG C3 . 21031 1 18 . 1 1 1 1 MAG C4 C 13 75.002 0.050 . 1 . . . . 1 MAG C4 . 21031 1 19 . 1 1 1 1 MAG C5 C 13 78.010 0.050 . 1 . . . . 1 MAG C5 . 21031 1 20 . 1 1 1 1 MAG C6 C 13 62.131 0.050 . 1 . . . . 1 MAG C6 . 21031 1 21 . 1 1 1 1 MAG C8 C 13 24.909 0.050 . 1 . . . . 1 MAG C8 . 21031 1 22 . 1 1 1 1 MAG CM C 13 59.819 0.050 . 1 . . . . 1 MAG CM . 21031 1 23 . 1 1 2 2 GAL H1 H 1 4.480 0.002 . 1 . . . . 2 GAL H1 . 21031 1 24 . 1 1 2 2 GAL H2 H 1 3.477 0.002 . 1 . . . . 2 GAL H2 . 21031 1 25 . 1 1 2 2 GAL H3 H 1 3.620 0.002 . 1 . . . . 2 GAL H3 . 21031 1 26 . 1 1 2 2 GAL H4 H 1 3.861 0.002 . 1 . . . . 2 GAL H4 . 21031 1 27 . 1 1 2 2 GAL H5 H 1 3.565 0.003 . 1 . . . . 2 GAL H5 . 21031 1 28 . 1 1 2 2 GAL H61 H 1 3.722 0.002 . 1 . . . . 2 GAL H61 . 21031 1 29 . 1 1 2 2 GAL H62 H 1 3.722 0.002 . 1 . . . . 2 GAL H62 . 21031 1 30 . 1 1 2 2 GAL C1 C 13 105.704 0.050 . 1 . . . . 2 GAL C1 . 21031 1 31 . 1 1 2 2 GAL C2 C 13 72.998 0.050 . 1 . . . . 2 GAL C2 . 21031 1 32 . 1 1 2 2 GAL C3 C 13 74.827 0.050 . 1 . . . . 2 GAL C3 . 21031 1 33 . 1 1 2 2 GAL C4 C 13 71.034 0.050 . 1 . . . . 2 GAL C4 . 21031 1 34 . 1 1 2 2 GAL C5 C 13 77.488 0.050 . 1 . . . . 2 GAL C5 . 21031 1 35 . 1 1 2 2 GAL C6 C 13 64.454 0.050 . 1 . . . . 2 GAL C6 . 21031 1 36 . 1 1 3 3 FUC H1 H 1 5.019 0.003 . 1 . . . . 3 FUC H1 . 21031 1 37 . 1 1 3 3 FUC H2 H 1 3.793 0.003 . 1 . . . . 3 FUC H2 . 21031 1 38 . 1 1 3 3 FUC H3 H 1 3.884 0.002 . 1 . . . . 3 FUC H3 . 21031 1 39 . 1 1 3 3 FUC H4 H 1 3.784 0.002 . 1 . . . . 3 FUC H4 . 21031 1 40 . 1 1 3 3 FUC H5 H 1 4.903 0.005 . 1 . . . . 3 FUC H5 . 21031 1 41 . 1 1 3 3 FUC H61 H 1 1.170 0.002 . 1 . . . . 3 FUC H61 . 21031 1 42 . 1 1 3 3 FUC H62 H 1 1.170 0.002 . 1 . . . . 3 FUC H62 . 21031 1 43 . 1 1 3 3 FUC H63 H 1 1.170 0.002 . 1 . . . . 3 FUC H63 . 21031 1 44 . 1 1 3 3 FUC C1 C 13 100.801 0.050 . 1 . . . . 3 FUC C1 . 21031 1 45 . 1 1 3 3 FUC C2 C 13 70.346 0.050 . 1 . . . . 3 FUC C2 . 21031 1 46 . 1 1 3 3 FUC C3 C 13 71.726 0.050 . 1 . . . . 3 FUC C3 . 21031 1 47 . 1 1 3 3 FUC C4 C 13 74.565 0.050 . 1 . . . . 3 FUC C4 . 21031 1 48 . 1 1 3 3 FUC C5 C 13 69.614 0.050 . 1 . . . . 3 FUC C5 . 21031 1 49 . 1 1 3 3 FUC C6 C 13 18.086 0.050 . 1 . . . . 3 FUC C6 . 21031 1 stop_ save_