################################### # 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 21053 _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 21053 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 21053 1 3 '2D 1H-1H TOCSY' 2 $sample_2 isotropic 21053 1 4 '2D 1H-1H NOESY' 1 $sample_1 isotropic 21053 1 5 '2D 1H-1H NOESY' 2 $sample_2 isotropic 21053 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 SP H21 H 1 2.158 0.005 . 1 . . . . 0 SP H21 . 21053 1 2 . 1 1 1 1 SP H22 H 1 2.158 0.005 . 1 . . . . 0 SP H22 . 21053 1 3 . 1 1 1 1 SP H31 H 1 1.533 0.005 . 1 . . . . 0 SP H31 . 21053 1 4 . 1 1 1 1 SP H32 H 1 1.533 0.005 . 1 . . . . 0 SP H32 . 21053 1 5 . 1 1 1 1 SP H41 H 1 1.275 0.009 . 4 . . . . 0 SP H41 . 21053 1 6 . 1 1 1 1 SP H42 H 1 1.275 0.009 . 4 . . . . 0 SP H42 . 21053 1 7 . 1 1 1 1 SP H51 H 1 1.285 0.005 . 4 . . . . 0 SP H51 . 21053 1 8 . 1 1 1 1 SP H52 H 1 1.285 0.005 . 4 . . . . 0 SP H52 . 21053 1 9 . 1 1 1 1 SP H61 H 1 1.286 0.005 . 4 . . . . 0 SP H61 . 21053 1 10 . 1 1 1 1 SP H62 H 1 1.286 0.005 . 4 . . . . 0 SP H62 . 21053 1 11 . 1 1 1 1 SP H71 H 1 1.286 0.005 . 1 . . . . 0 SP H71 . 21053 1 12 . 1 1 1 1 SP H72 H 1 1.286 0.005 . 1 . . . . 0 SP H72 . 21053 1 13 . 1 1 1 1 SP H81 H 1 1.523 0.005 . 1 . . . . 0 SP H81 . 21053 1 14 . 1 1 1 1 SP H82 H 1 1.523 0.005 . 1 . . . . 0 SP H82 . 21053 1 15 . 1 1 1 1 SP H91 H 1 3.882 0.005 . 2 . . . . 0 SP H91 . 21053 1 16 . 1 1 1 1 SP H92 H 1 3.556 0.005 . 2 . . . . 0 SP H92 . 21053 1 17 . 1 1 1 1 SP C2 C 13 40.287 0.050 . 1 . . . . 0 SP C2 . 21053 1 18 . 1 1 1 1 SP C3 C 13 28.611 0.050 . 1 . . . . 0 SP C3 . 21053 1 19 . 1 1 1 1 SP C4 C 13 31.424 0.050 . 4 . . . . 0 SP C4 . 21053 1 20 . 1 1 1 1 SP C5 C 13 31.350 0.050 . 4 . . . . 0 SP C5 . 21053 1 21 . 1 1 1 1 SP C6 C 13 30.921 0.050 . 4 . . . . 0 SP C6 . 21053 1 22 . 1 1 1 1 SP C7 C 13 27.758 0.050 . 1 . . . . 0 SP C7 . 21053 1 23 . 1 1 1 1 SP C8 C 13 31.221 0.050 . 1 . . . . 0 SP C8 . 21053 1 24 . 1 1 1 1 SP C9 C 13 73.367 0.050 . 1 . . . . 0 SP C9 . 21053 1 25 . 1 1 2 2 MAG H1 H 1 4.465 0.005 . 1 . . . . 1 MAG H1 . 21053 1 26 . 1 1 2 2 MAG H2 H 1 3.890 0.005 . 1 . . . . 1 MAG H2 . 21053 1 27 . 1 1 2 2 MAG H3 H 1 3.797 0.005 . 1 . . . . 1 MAG H3 . 21053 1 28 . 1 1 2 2 MAG H4 H 1 3.877 0.005 . 1 . . . . 1 MAG H4 . 21053 1 29 . 1 1 2 2 MAG H5 H 1 3.492 0.005 . 1 . . . . 1 MAG H5 . 21053 1 30 . 1 1 2 2 MAG H61 H 1 3.914 0.005 . 2 . . . . 1 MAG H61 . 21053 1 31 . 1 1 2 2 MAG H62 H 1 3.728 0.005 . 2 . . . . 1 MAG H62 . 21053 1 32 . 1 1 2 2 MAG H81 H 1 2.012 0.005 . 1 . . . . 1 MAG H81 . 21053 1 33 . 1 1 2 2 MAG H82 H 1 2.012 0.005 . 1 . . . . 1 MAG H82 . 21053 1 34 . 1 1 2 2 MAG H83 H 1 2.012 0.005 . 1 . . . . 1 MAG H83 . 21053 1 35 . 1 1 2 2 MAG HN2 H 1 8.555 0.005 . 1 . . . . 1 MAG HN2 . 21053 1 36 . 1 1 2 2 MAG C1 C 13 103.622 0.050 . 1 . . . . 1 MAG C1 . 21053 1 37 . 1 1 2 2 MAG C2 C 13 58.384 0.050 . 1 . . . . 1 MAG C2 . 21053 1 38 . 1 1 2 2 MAG C3 C 13 77.340 0.050 . 1 . . . . 1 MAG C3 . 21053 1 39 . 1 1 2 2 MAG C4 C 13 75.930 0.050 . 1 . . . . 1 MAG C4 . 21053 1 40 . 1 1 2 2 MAG C5 C 13 77.923 0.050 . 1 . . . . 1 MAG C5 . 21053 1 41 . 1 1 2 2 MAG C6 C 13 62.558 0.050 . 1 . . . . 1 MAG C6 . 21053 1 42 . 1 1 2 2 MAG C7 C 13 176.879 0.050 . 1 . . . . 1 MAG C7 . 21053 1 43 . 1 1 2 2 MAG C8 C 13 24.885 0.050 . 1 . . . . 1 MAG C8 . 21053 1 44 . 1 1 3 3 A2G H1 H 1 4.447 0.005 . 1 . . . . 2 A2G H1 . 21053 1 45 . 1 1 3 3 A2G H2 H 1 3.985 0.005 . 1 . . . . 2 A2G H2 . 21053 1 46 . 1 1 3 3 A2G H3 H 1 3.698 0.005 . 1 . . . . 2 A2G H3 . 21053 1 47 . 1 1 3 3 A2G H4 H 1 3.889 0.005 . 1 . . . . 2 A2G H4 . 21053 1 48 . 1 1 3 3 A2G H5 H 1 3.564 0.005 . 1 . . . . 2 A2G H5 . 21053 1 49 . 1 1 3 3 A2G H61 H 1 3.756 0.005 . 2 . . . . 2 A2G H61 . 21053 1 50 . 1 1 3 3 A2G H62 H 1 3.711 0.005 . 2 . . . . 2 A2G H62 . 21053 1 51 . 1 1 3 3 A2G H81 H 1 2.034 0.005 . 1 . . . . 2 A2G H81 . 21053 1 52 . 1 1 3 3 A2G H82 H 1 2.034 0.005 . 1 . . . . 2 A2G H82 . 21053 1 53 . 1 1 3 3 A2G H83 H 1 2.034 0.005 . 1 . . . . 2 A2G H83 . 21053 1 54 . 1 1 3 3 A2G HN2 H 1 8.460 0.005 . 1 . . . . 2 A2G HN2 . 21053 1 55 . 1 1 3 3 A2G C1 C 13 103.432 0.050 . 1 . . . . 2 A2G C1 . 21053 1 56 . 1 1 3 3 A2G C2 C 13 54.930 0.050 . 1 . . . . 2 A2G C2 . 21053 1 57 . 1 1 3 3 A2G C3 C 13 73.389 0.050 . 1 . . . . 2 A2G C3 . 21053 1 58 . 1 1 3 3 A2G C4 C 13 70.016 0.050 . 1 . . . . 2 A2G C4 . 21053 1 59 . 1 1 3 3 A2G C5 C 13 77.561 0.050 . 1 . . . . 2 A2G C5 . 21053 1 60 . 1 1 3 3 A2G C6 C 13 64.245 0.050 . 1 . . . . 2 A2G C6 . 21053 1 61 . 1 1 3 3 A2G C7 C 13 177.608 0.050 . 1 . . . . 2 A2G C7 . 21053 1 62 . 1 1 3 3 A2G C8 C 13 24.818 0.050 . 1 . . . . 2 A2G C8 . 21053 1 63 . 1 1 4 4 FUC H1 H 1 5.112 0.005 . 1 . . . . 3 FUC H1 . 21053 1 64 . 1 1 4 4 FUC H2 H 1 3.673 0.005 . 1 . . . . 3 FUC H2 . 21053 1 65 . 1 1 4 4 FUC H3 H 1 3.939 0.005 . 1 . . . . 3 FUC H3 . 21053 1 66 . 1 1 4 4 FUC H4 H 1 3.823 0.005 . 1 . . . . 3 FUC H4 . 21053 1 67 . 1 1 4 4 FUC H5 H 1 4.887 0.005 . 1 . . . . 3 FUC H5 . 21053 1 68 . 1 1 4 4 FUC H61 H 1 1.259 0.005 . 1 . . . . 3 FUC H61 . 21053 1 69 . 1 1 4 4 FUC H62 H 1 1.259 0.005 . 1 . . . . 3 FUC H62 . 21053 1 70 . 1 1 4 4 FUC H63 H 1 1.259 0.005 . 1 . . . . 3 FUC H63 . 21053 1 71 . 1 1 4 4 FUC C1 C 13 101.288 0.050 . 1 . . . . 3 FUC C1 . 21053 1 72 . 1 1 4 4 FUC C2 C 13 70.281 0.050 . 1 . . . . 3 FUC C2 . 21053 1 73 . 1 1 4 4 FUC C3 C 13 71.766 0.050 . 1 . . . . 3 FUC C3 . 21053 1 74 . 1 1 4 4 FUC C4 C 13 74.633 0.050 . 1 . . . . 3 FUC C4 . 21053 1 75 . 1 1 4 4 FUC C5 C 13 69.647 0.050 . 1 . . . . 3 FUC C5 . 21053 1 76 . 1 1 4 4 FUC C6 C 13 18.048 0.050 . 1 . . . . 3 FUC C6 . 21053 1 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 5 21053 1 1 6 21053 1 1 7 21053 1 1 8 21053 1 1 9 21053 1 1 10 21053 1 2 19 21053 1 2 20 21053 1 2 21 21053 1 stop_ save_