################################### # 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 21034 _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 21034 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 21034 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 21034 1 4 '2D 1H-1H NOESY' 2 $sample_2 isotropic 21034 1 6 '2D 1H-13C HMQC-COSY' 1 $sample_1 isotropic 21034 1 7 '2D 1H-13C HSQC long range' 1 $sample_1 isotropic 21034 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 H1 H 1 4.452 0.005 . 1 . . . . 1 MAG H1 . 21034 1 2 . 1 1 1 1 MAG H2 H 1 3.913 0.005 . 1 . . . . 1 MAG H2 . 21034 1 3 . 1 1 1 1 MAG H3 H 1 3.832 0.005 . 1 . . . . 1 MAG H3 . 21034 1 4 . 1 1 1 1 MAG H4 H 1 3.926 0.005 . 1 . . . . 1 MAG H4 . 21034 1 5 . 1 1 1 1 MAG H5 H 1 3.584 0.005 . 1 . . . . 1 MAG H5 . 21034 1 6 . 1 1 1 1 MAG H61 H 1 3.857 0.005 . 2 . . . . 1 MAG H61 . 21034 1 7 . 1 1 1 1 MAG H62 H 1 4.003 0.005 . 2 . . . . 1 MAG H62 . 21034 1 8 . 1 1 1 1 MAG H81 H 1 2.015 0.005 . 1 . . . . 1 MAG H81 . 21034 1 9 . 1 1 1 1 MAG H82 H 1 2.015 0.005 . 1 . . . . 1 MAG H82 . 21034 1 10 . 1 1 1 1 MAG H83 H 1 2.015 0.005 . 1 . . . . 1 MAG H83 . 21034 1 11 . 1 1 1 1 MAG HM1 H 1 3.492 0.005 . 1 . . . . 1 MAG HM1 . 21034 1 12 . 1 1 1 1 MAG HM2 H 1 3.492 0.005 . 1 . . . . 1 MAG HM2 . 21034 1 13 . 1 1 1 1 MAG HM3 H 1 3.492 0.005 . 1 . . . . 1 MAG HM3 . 21034 1 14 . 1 1 1 1 MAG HN2 H 1 8.533 0.005 . 1 . . . . 1 MAG HN2 . 21034 1 15 . 1 1 1 1 MAG C1 C 13 104.538 0.050 . 1 . . . . 1 MAG C1 . 21034 1 16 . 1 1 1 1 MAG C2 C 13 58.278 0.050 . 1 . . . . 1 MAG C2 . 21034 1 17 . 1 1 1 1 MAG C3 C 13 77.691 0.050 . 1 . . . . 1 MAG C3 . 21034 1 18 . 1 1 1 1 MAG C4 C 13 75.964 0.050 . 1 . . . . 1 MAG C4 . 21034 1 19 . 1 1 1 1 MAG C5 C 13 77.922 0.050 . 1 . . . . 1 MAG C5 . 21034 1 20 . 1 1 1 1 MAG C6 C 13 62.301 0.050 . 1 . . . . 1 MAG C6 . 21034 1 21 . 1 1 1 1 MAG C7 C 13 177.126 0.050 . 1 . . . . 1 MAG C7 . 21034 1 22 . 1 1 1 1 MAG C8 C 13 24.837 0.050 . 1 . . . . 1 MAG C8 . 21034 1 23 . 1 1 1 1 MAG CM C 13 59.854 0.050 . 1 . . . . 1 MAG CM . 21034 1 24 . 1 1 2 2 GAL H1 H 1 4.444 0.005 . 1 . . . . 2 GAL H1 . 21034 1 25 . 1 1 2 2 GAL H2 H 1 3.491 0.005 . 1 . . . . 2 GAL H2 . 21034 1 26 . 1 1 2 2 GAL H3 H 1 3.648 0.005 . 1 . . . . 2 GAL H3 . 21034 1 27 . 1 1 2 2 GAL H4 H 1 3.877 0.005 . 1 . . . . 2 GAL H4 . 21034 1 28 . 1 1 2 2 GAL H5 H 1 3.589 0.005 . 1 . . . . 2 GAL H5 . 21034 1 29 . 1 1 2 2 GAL H61 H 1 3.724 0.005 . 2 . . . . 2 GAL H61 . 21034 1 30 . 1 1 2 2 GAL H62 H 1 3.698 0.005 . 2 . . . . 2 GAL H62 . 21034 1 31 . 1 1 2 2 GAL C1 C 13 104.538 0.050 . 1 . . . . 2 GAL C1 . 21034 1 32 . 1 1 2 2 GAL C2 C 13 73.644 0.050 . 1 . . . . 2 GAL C2 . 21034 1 33 . 1 1 2 2 GAL C3 C 13 75.020 0.050 . 1 . . . . 2 GAL C3 . 21034 1 34 . 1 1 2 2 GAL C4 C 13 71.019 0.050 . 1 . . . . 2 GAL C4 . 21034 1 35 . 1 1 2 2 GAL C5 C 13 77.658 0.050 . 1 . . . . 2 GAL C5 . 21034 1 36 . 1 1 2 2 GAL C6 C 13 64.287 0.050 . 1 . . . . 2 GAL C6 . 21034 1 37 . 1 1 3 3 FUC H1 H 1 5.097 0.005 . 1 . . . . 3 FUC H1 . 21034 1 38 . 1 1 3 3 FUC H2 H 1 3.671 0.005 . 1 . . . . 3 FUC H2 . 21034 1 39 . 1 1 3 3 FUC H3 H 1 3.895 0.005 . 1 . . . . 3 FUC H3 . 21034 1 40 . 1 1 3 3 FUC H4 H 1 3.781 0.005 . 1 . . . . 3 FUC H4 . 21034 1 41 . 1 1 3 3 FUC H5 H 1 4.859 0.005 . 1 . . . . 3 FUC H5 . 21034 1 42 . 1 1 3 3 FUC H61 H 1 1.166 0.005 . 1 . . . . 3 FUC H61 . 21034 1 43 . 1 1 3 3 FUC H62 H 1 1.166 0.005 . 1 . . . . 3 FUC H62 . 21034 1 44 . 1 1 3 3 FUC H63 H 1 1.166 0.005 . 1 . . . . 3 FUC H63 . 21034 1 45 . 1 1 3 3 FUC C1 C 13 101.487 0.050 . 1 . . . . 3 FUC C1 . 21034 1 46 . 1 1 3 3 FUC C2 C 13 70.276 0.050 . 1 . . . . 3 FUC C2 . 21034 1 47 . 1 1 3 3 FUC C3 C 13 71.827 0.050 . 1 . . . . 3 FUC C3 . 21034 1 48 . 1 1 3 3 FUC C4 C 13 74.536 0.050 . 1 . . . . 3 FUC C4 . 21034 1 49 . 1 1 3 3 FUC C5 C 13 69.443 0.050 . 1 . . . . 3 FUC C5 . 21034 1 50 . 1 1 3 3 FUC C6 C 13 17.991 0.050 . 1 . . . . 3 FUC C6 . 21034 1 stop_ save_ ################################### # 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_chemical_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shift_list_2 _Assigned_chem_shift_list.Entry_ID 21034 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 9 '2D 1H-13C HSQC' 1 $sample_1 isotropic 21034 2 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 H1 H 1 4.461 0.005 . 5 . . . . 1 MAG H1 . 21034 2 2 . 1 1 1 1 MAG H2 H 1 3.902 0.005 . 1 . . . . 1 MAG H2 . 21034 2 3 . 1 1 1 1 MAG H3 H 1 3.852 0.005 . 1 . . . . 1 MAG H3 . 21034 2 4 . 1 1 1 1 MAG H4 H 1 3.921 0.005 . 1 . . . . 1 MAG H4 . 21034 2 5 . 1 1 1 1 MAG H5 H 1 3.590 0.005 . 1 . . . . 1 MAG H5 . 21034 2 6 . 1 1 1 1 MAG H61 H 1 3.858 0.005 . 2 . . . . 1 MAG H61 . 21034 2 7 . 1 1 1 1 MAG H62 H 1 4.007 0.005 . 2 . . . . 1 MAG H62 . 21034 2 8 . 1 1 1 1 MAG H81 H 1 2.020 0.005 . 1 . . . . 1 MAG H81 . 21034 2 9 . 1 1 1 1 MAG H82 H 1 2.020 0.005 . 1 . . . . 1 MAG H82 . 21034 2 10 . 1 1 1 1 MAG H83 H 1 2.020 0.005 . 1 . . . . 1 MAG H83 . 21034 2 11 . 1 1 1 1 MAG HM1 H 1 3.497 0.005 . 1 . . . . 1 MAG HM1 . 21034 2 12 . 1 1 1 1 MAG HM2 H 1 3.497 0.005 . 1 . . . . 1 MAG HM2 . 21034 2 13 . 1 1 1 1 MAG HM3 H 1 3.497 0.005 . 1 . . . . 1 MAG HM3 . 21034 2 14 . 1 1 1 1 MAG C1 C 13 104.531 0.050 . 5 . . . . 1 MAG C1 . 21034 2 15 . 1 1 1 1 MAG C2 C 13 58.328 0.050 . 1 . . . . 1 MAG C2 . 21034 2 16 . 1 1 1 1 MAG C3 C 13 77.705 0.050 . 1 . . . . 1 MAG C3 . 21034 2 17 . 1 1 1 1 MAG C4 C 13 76.117 0.050 . 1 . . . . 1 MAG C4 . 21034 2 18 . 1 1 1 1 MAG C5 C 13 78.032 0.050 . 1 . . . . 1 MAG C5 . 21034 2 19 . 1 1 1 1 MAG C6 C 13 62.443 0.050 . 1 . . . . 1 MAG C6 . 21034 2 20 . 1 1 1 1 MAG C8 C 13 24.924 0.050 . 1 . . . . 1 MAG C8 . 21034 2 21 . 1 1 1 1 MAG CM C 13 59.863 0.050 . 1 . . . . 1 MAG CM . 21034 2 22 . 1 1 2 2 GAL H1 H 1 4.446 0.005 . 5 . . . . 2 GAL H1 . 21034 2 23 . 1 1 2 2 GAL H2 H 1 3.494 0.005 . 1 . . . . 2 GAL H2 . 21034 2 24 . 1 1 2 2 GAL H3 H 1 3.649 0.005 . 1 . . . . 2 GAL H3 . 21034 2 25 . 1 1 2 2 GAL H4 H 1 3.891 0.005 . 1 . . . . 2 GAL H4 . 21034 2 26 . 1 1 2 2 GAL H5 H 1 3.593 0.005 . 1 . . . . 2 GAL H5 . 21034 2 27 . 1 1 2 2 GAL H61 H 1 3.729 0.005 . 2 . . . . 2 GAL H61 . 21034 2 28 . 1 1 2 2 GAL H62 H 1 3.706 0.005 . 2 . . . . 2 GAL H62 . 21034 2 29 . 1 1 2 2 GAL C1 C 13 104.583 0.050 . 5 . . . . 2 GAL C1 . 21034 2 30 . 1 1 2 2 GAL C2 C 13 73.743 0.050 . 1 . . . . 2 GAL C2 . 21034 2 31 . 1 1 2 2 GAL C3 C 13 75.149 0.050 . 1 . . . . 2 GAL C3 . 21034 2 32 . 1 1 2 2 GAL C4 C 13 71.056 0.050 . 1 . . . . 2 GAL C4 . 21034 2 33 . 1 1 2 2 GAL C5 C 13 77.676 0.050 . 1 . . . . 2 GAL C5 . 21034 2 34 . 1 1 2 2 GAL C6 C 13 64.254 0.050 . 1 . . . . 2 GAL C6 . 21034 2 35 . 1 1 3 3 FUC H1 H 1 5.098 0.005 . 1 . . . . 3 FUC H1 . 21034 2 36 . 1 1 3 3 FUC H2 H 1 3.681 0.005 . 1 . . . . 3 FUC H2 . 21034 2 37 . 1 1 3 3 FUC H3 H 1 3.897 0.005 . 1 . . . . 3 FUC H3 . 21034 2 38 . 1 1 3 3 FUC H4 H 1 3.786 0.005 . 1 . . . . 3 FUC H4 . 21034 2 39 . 1 1 3 3 FUC H5 H 1 4.836 0.005 . 1 . . . . 3 FUC H5 . 21034 2 40 . 1 1 3 3 FUC H61 H 1 1.167 0.005 . 1 . . . . 3 FUC H61 . 21034 2 41 . 1 1 3 3 FUC H62 H 1 1.167 0.005 . 1 . . . . 3 FUC H62 . 21034 2 42 . 1 1 3 3 FUC H63 H 1 1.167 0.005 . 1 . . . . 3 FUC H63 . 21034 2 43 . 1 1 3 3 FUC C1 C 13 101.420 0.050 . 1 . . . . 3 FUC C1 . 21034 2 44 . 1 1 3 3 FUC C2 C 13 70.383 0.050 . 1 . . . . 3 FUC C2 . 21034 2 45 . 1 1 3 3 FUC C3 C 13 71.912 0.050 . 1 . . . . 3 FUC C3 . 21034 2 46 . 1 1 3 3 FUC C4 C 13 74.611 0.050 . 1 . . . . 3 FUC C4 . 21034 2 47 . 1 1 3 3 FUC C5 C 13 69.448 0.050 . 1 . . . . 3 FUC C5 . 21034 2 48 . 1 1 3 3 FUC C6 C 13 18.008 0.050 . 1 . . . . 3 FUC C6 . 21034 2 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 21034 2 1 22 21034 2 2 14 21034 2 2 29 21034 2 stop_ save_