################################### # 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 25996 _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 2 '2D 1H-1H NOESY' . . . 25996 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 8 8 A H1' H 1 5.69 0 . 1 . . . A 687 A H1' . 25996 1 2 . 1 1 8 8 A H2 H 1 7.48 0 . 1 . . . A 687 A H2 . 25996 1 3 . 1 1 8 8 A H2' H 1 4.41 0 . 1 . . . A 687 A H2' . 25996 1 4 . 1 1 8 8 A H8 H 1 7.92 0 . 1 . . . A 687 A H8 . 25996 1 5 . 1 1 9 9 A H1' H 1 5.87 0 . 1 . . . A 688 A H1' . 25996 1 6 . 1 1 9 9 A H2' H 1 4.78 0 . 1 . . . A 688 A H2' . 25996 1 7 . 1 1 9 9 A H8 H 1 8.24 0 . 1 . . . A 688 A H8 . 25996 1 8 . 1 1 12 12 A H1' H 1 5.92 0 . 1 . . . A 691 A H1' . 25996 1 9 . 1 1 12 12 A H2 H 1 7.78 0 . 1 . . . A 691 A H2 . 25996 1 10 . 1 1 12 12 A H2' H 1 4.45 0 . 1 . . . A 691 A H2' . 25996 1 11 . 1 1 12 12 A H8 H 1 7.64 0 . 1 . . . A 691 A H8 . 25996 1 12 . 1 1 18 18 A H1' H 1 5.78 0 . 1 . . . A 697 A H1' . 25996 1 13 . 1 1 18 18 A H2 H 1 6.82 0 . 1 . . . A 697 A H2 . 25996 1 14 . 1 1 18 18 A H2' H 1 4.53 0 . 1 . . . A 697 A H2' . 25996 1 15 . 1 1 18 18 A H8 H 1 7.90 0 . 1 . . . A 697 A H8 . 25996 1 16 . 1 1 20 20 A H1' H 1 5.75 0 . 1 . . . A 699 A H1' . 25996 1 17 . 1 1 20 20 A H2 H 1 7.40 0 . 1 . . . A 699 A H2 . 25996 1 18 . 1 1 20 20 A H2' H 1 4.42 0 . 1 . . . A 699 A H2' . 25996 1 19 . 1 1 20 20 A H8 H 1 7.62 0 . 1 . . . A 699 A H8 . 25996 1 20 . 1 1 21 21 A H1' H 1 5.59 0 . 1 . . . A 700 A H1' . 25996 1 21 . 1 1 21 21 A H2 H 1 7.66 0 . 1 . . . A 700 A H2 . 25996 1 22 . 1 1 21 21 A H8 H 1 7.69 0 . 1 . . . A 700 A H8 . 25996 1 23 . 1 1 25 25 A H1' H 1 5.81 0 . 1 . . . A 704 A H1' . 25996 1 24 . 1 1 25 25 A H2 H 1 7.79 0 . 1 . . . A 704 A H2 . 25996 1 25 . 1 1 25 25 A H8 H 1 8.01 0 . 1 . . . A 704 A H8 . 25996 1 26 . 1 1 30 30 A H1' H 1 5.85 0 . 1 . . . A 709 A H1' . 25996 1 27 . 1 1 30 30 A H2 H 1 7.38 0 . 1 . . . A 709 A H2 . 25996 1 28 . 1 1 30 30 A H2' H 1 4.40 0 . 1 . . . A 709 A H2' . 25996 1 29 . 1 1 30 30 A H8 H 1 7.93 0 . 1 . . . A 709 A H8 . 25996 1 30 . 1 1 35 35 A H1' H 1 5.81 0 . 1 . . . A 714 A H1' . 25996 1 31 . 1 1 35 35 A H2 H 1 7.84 0 . 1 . . . A 714 A H2 . 25996 1 32 . 1 1 35 35 A H2' H 1 4.76 0 . 1 . . . A 714 A H2' . 25996 1 33 . 1 1 35 35 A H8 H 1 8.34 0 . 1 . . . A 714 A H8 . 25996 1 34 . 1 1 40 40 A H1' H 1 5.97 0 . 1 . . . A 719 A H1' . 25996 1 35 . 1 1 40 40 A H2 H 1 8.10 0 . 1 . . . A 719 A H2 . 25996 1 36 . 1 1 40 40 A H2' H 1 4.53 0 . 1 . . . A 719 A H2' . 25996 1 37 . 1 1 40 40 A H8 H 1 7.76 0 . 1 . . . A 719 A H8 . 25996 1 38 . 1 1 45 45 A H1' H 1 5.78 0 . 1 . . . A 724 A H1' . 25996 1 39 . 1 1 45 45 A H2' H 1 4.53 0 . 1 . . . A 724 A H2' . 25996 1 40 . 1 1 45 45 A H8 H 1 8.14 0 . 1 . . . A 724 A H8 . 25996 1 41 . 1 1 62 62 A H1' H 1 5.88 0 . 1 . . . A 741 A H1' . 25996 1 42 . 1 1 62 62 A H2 H 1 7.29 0 . 1 . . . A 741 A H2 . 25996 1 43 . 1 1 62 62 A H2' H 1 4.47 0 . 1 . . . A 741 A H2' . 25996 1 44 . 1 1 62 62 A H8 H 1 7.97 0 . 1 . . . A 741 A H8 . 25996 1 45 . 1 1 64 64 A H1' H 1 5.85 0 . 1 . . . A 743 A H1' . 25996 1 46 . 1 1 64 64 A H2 H 1 7.23 0 . 1 . . . A 743 A H2 . 25996 1 47 . 1 1 64 64 A H2' H 1 4.27 0 . 1 . . . A 743 A H2' . 25996 1 48 . 1 1 64 64 A H8 H 1 7.93 0 . 1 . . . A 743 A H8 . 25996 1 49 . 1 1 71 71 A H1' H 1 6.03 0 . 1 . . . A 750 A H1' . 25996 1 50 . 1 1 71 71 A H2 H 1 8.10 0 . 1 . . . A 750 A H2 . 25996 1 51 . 1 1 71 71 A H2' H 1 4.81 0 . 1 . . . A 750 A H2' . 25996 1 52 . 1 1 71 71 A H8 H 1 8.50 0 . 1 . . . A 750 A H8 . 25996 1 53 . 1 1 73 73 A H1' H 1 5.92 0 . 1 . . . A 752 A H1' . 25996 1 54 . 1 1 73 73 A H2 H 1 7.28 0 . 1 . . . A 752 A H2 . 25996 1 55 . 1 1 73 73 A H2' H 1 4.44 0 . 1 . . . A 752 A H2' . 25996 1 56 . 1 1 73 73 A H8 H 1 8.00 0 . 1 . . . A 752 A H8 . 25996 1 57 . 1 1 81 81 A H1' H 1 5.83 0 . 1 . . . A 760 A H1' . 25996 1 58 . 1 1 81 81 A H2 H 1 7.84 0 . 1 . . . A 760 A H2 . 25996 1 59 . 1 1 81 81 A H2' H 1 4.58 0 . 1 . . . A 760 A H2' . 25996 1 60 . 1 1 81 81 A H8 H 1 8.13 0 . 1 . . . A 760 A H8 . 25996 1 61 . 1 1 86 86 A H1' H 1 5.84 0 . 1 . . . A 765 A H1' . 25996 1 62 . 1 1 86 86 A H2 H 1 7.32 0 . 1 . . . A 765 A H2 . 25996 1 63 . 1 1 86 86 A H2' H 1 4.40 0 . 1 . . . A 765 A H2' . 25996 1 64 . 1 1 86 86 A H8 H 1 7.65 0 . 1 . . . A 765 A H8 . 25996 1 65 . 1 1 91 91 A H1' H 1 5.74 0 . 1 . . . A 770 A H1' . 25996 1 66 . 1 1 91 91 A H2 H 1 7.68 0 . 1 . . . A 770 A H2 . 25996 1 67 . 1 1 91 91 A H8 H 1 8.13 0 . 1 . . . A 770 A H8 . 25996 1 68 . 1 1 92 92 A H1' H 1 5.63 0 . 1 . . . A 771 A H1' . 25996 1 69 . 1 1 92 92 A H2' H 1 4.47 0 . 1 . . . A 771 A H2' . 25996 1 70 . 1 1 92 92 A H8 H 1 7.94 0 . 1 . . . A 771 A H8 . 25996 1 71 . 1 1 93 93 A H1' H 1 5.57 0 . 1 . . . A 772 A H1' . 25996 1 72 . 1 1 93 93 A H2 H 1 7.68 0 . 1 . . . A 772 A H2 . 25996 1 73 . 1 1 93 93 A H2' H 1 4.46 0 . 1 . . . A 772 A H2' . 25996 1 74 . 1 1 93 93 A H8 H 1 7.87 0 . 1 . . . A 772 A H8 . 25996 1 75 . 1 1 94 94 A H1' H 1 5.59 0 . 1 . . . A 773 A H1' . 25996 1 76 . 1 1 94 94 A H2 H 1 7.68 0 . 1 . . . A 773 A H2 . 25996 1 77 . 1 1 94 94 A H2' H 1 4.49 0 . 1 . . . A 773 A H2' . 25996 1 78 . 1 1 94 94 A H8 H 1 7.85 0 . 1 . . . A 773 A H8 . 25996 1 79 . 1 1 95 95 A H1' H 1 5.61 0 . 1 . . . A 774 A H1' . 25996 1 80 . 1 1 95 95 A H2 H 1 7.72 0 . 1 . . . A 774 A H2 . 25996 1 81 . 1 1 95 95 A H2' H 1 4.54 0 . 1 . . . A 774 A H2' . 25996 1 82 . 1 1 95 95 A H8 H 1 7.85 0 . 1 . . . A 774 A H8 . 25996 1 83 . 1 1 96 96 A H1' H 1 5.57 0 . 1 . . . A 775 A H1' . 25996 1 84 . 1 1 96 96 A H2 H 1 7.87 0 . 1 . . . A 775 A H2 . 25996 1 85 . 1 1 96 96 A H2' H 1 4.48 0 . 1 . . . A 775 A H2' . 25996 1 86 . 1 1 96 96 A H8 H 1 7.85 0 . 1 . . . A 775 A H8 . 25996 1 87 . 1 1 102 102 A H1' H 1 5.80 0 . 1 . . . A 781 A H1' . 25996 1 88 . 1 1 102 102 A H2 H 1 7.39 0 . 1 . . . A 781 A H2 . 25996 1 89 . 1 1 102 102 A H2' H 1 4.64 0 . 1 . . . A 781 A H2' . 25996 1 90 . 1 1 102 102 A H8 H 1 8.07 0 . 1 . . . A 781 A H8 . 25996 1 stop_ save_