################################### # 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_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36621 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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-1H NOESY' 1 $sample_1 isotropic 36621 1 2 '2D 1H-1H COSY' 1 $sample_1 isotropic 36621 1 3 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36621 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 3D1 H1' H 1 5.802 . . 1 . . . . A 1 3D1 H1' . 36621 1 2 . 1 . 1 1 1 3D1 H2'1 H 1 1.576 . . . . . . . A 1 3D1 H2'1 . 36621 1 3 . 1 . 1 1 1 3D1 H2'2 H 1 2.076 . . . . . . . A 1 3D1 H2'2 . 36621 1 4 . 1 . 1 1 1 3D1 H3' H 1 4.642 . . 1 . . . . A 1 3D1 H3' . 36621 1 5 . 1 . 1 1 1 3D1 H4' H 1 4.249 . . 1 . . . . A 1 3D1 H4' . 36621 1 6 . 1 . 1 1 1 3D1 H5'2 H 1 3.998 . . . . . . . A 1 3D1 H5'2 . 36621 1 7 . 1 . 1 1 1 3D1 H8 H 1 7.768 . . 1 . . . . A 1 3D1 H8 . 36621 1 8 . 1 . 1 2 2 DA H1' H 1 5.445 . . 1 . . . . A 2 DA H1' . 36621 1 9 . 1 . 1 2 2 DA H2 H 1 6.864 . . 1 . . . . A 2 DA H2 . 36621 1 10 . 1 . 1 2 2 DA H2' H 1 2.474 . . . . . . . A 2 DA H2' . 36621 1 11 . 1 . 1 2 2 DA H2'' H 1 2.080 . . . . . . . A 2 DA H2'' . 36621 1 12 . 1 . 1 2 2 DA H3' H 1 4.516 . . 1 . . . . A 2 DA H3' . 36621 1 13 . 1 . 1 2 2 DA H4' H 1 4.227 . . 1 . . . . A 2 DA H4' . 36621 1 14 . 1 . 1 2 2 DA H5' H 1 4.256 . . . . . . . A 2 DA H5' . 36621 1 15 . 1 . 1 2 2 DA H5'' H 1 4.079 . . . . . . . A 2 DA H5'' . 36621 1 16 . 1 . 1 3 3 DC H1' H 1 6.073 . . 1 . . . . A 3 DC H1' . 36621 1 17 . 1 . 1 3 3 DC H2' H 1 2.925 . . . . . . . A 3 DC H2' . 36621 1 18 . 1 . 1 3 3 DC H2'' H 1 2.478 . . . . . . . A 3 DC H2'' . 36621 1 19 . 1 . 1 3 3 DC H3' H 1 5.037 . . 1 . . . . A 3 DC H3' . 36621 1 20 . 1 . 1 3 3 DC H4' H 1 4.481 . . 1 . . . . A 3 DC H4' . 36621 1 21 . 1 . 1 3 3 DC H5 H 1 6.071 . . 1 . . . . A 3 DC H5 . 36621 1 22 . 1 . 1 3 3 DC H5' H 1 3.990 . . . . . . . A 3 DC H5' . 36621 1 23 . 1 . 1 3 3 DC H5'' H 1 4.059 . . . . . . . A 3 DC H5'' . 36621 1 24 . 1 . 1 3 3 DC H6 H 1 7.771 . . 1 . . . . A 3 DC H6 . 36621 1 25 . 1 . 1 3 3 DC H41 H 1 8.359 . . . . . . . A 3 DC H41 . 36621 1 26 . 1 . 1 3 3 DC H42 H 1 7.158 . . . . . . . A 3 DC H42 . 36621 1 27 . 1 . 1 4 4 DC H1' H 1 6.284 . . 1 . . . . A 4 DC H1' . 36621 1 28 . 1 . 1 4 4 DC H2' H 1 2.356 . . . . . . . A 4 DC H2' . 36621 1 29 . 1 . 1 4 4 DC H2'' H 1 2.512 . . . . . . . A 4 DC H2'' . 36621 1 30 . 1 . 1 4 4 DC H3' H 1 4.979 . . 1 . . . . A 4 DC H3' . 36621 1 31 . 1 . 1 4 4 DC H4' H 1 4.462 . . 1 . . . . A 4 DC H4' . 36621 1 32 . 1 . 1 4 4 DC H5 H 1 5.788 . . 1 . . . . A 4 DC H5 . 36621 1 33 . 1 . 1 4 4 DC H5' H 1 4.101 . . . . . . . A 4 DC H5' . 36621 1 34 . 1 . 1 4 4 DC H5'' H 1 4.008 . . . . . . . A 4 DC H5'' . 36621 1 35 . 1 . 1 4 4 DC H6 H 1 7.527 . . 1 . . . . A 4 DC H6 . 36621 1 36 . 1 . 1 4 4 DC H41 H 1 8.610 . . . . . . . A 4 DC H41 . 36621 1 37 . 1 . 1 4 4 DC H42 H 1 6.955 . . . . . . . A 4 DC H42 . 36621 1 38 . 1 . 1 5 5 GF2 H1' H 1 5.449 . . 1 . . . . A 5 GF2 H1' . 36621 1 39 . 1 . 1 5 5 GF2 H2' H 1 5.287 . . 1 . . . . A 5 GF2 H2' . 36621 1 40 . 1 . 1 5 5 GF2 H3' H 1 4.986 . . 1 . . . . A 5 GF2 H3' . 36621 1 41 . 1 . 1 5 5 GF2 H5' H 1 3.519 . . . . . . . A 5 GF2 H5' . 36621 1 42 . 1 . 1 5 5 GF2 H5'A H 1 4.126 . . . . . . . A 5 GF2 H5'A . 36621 1 43 . 1 . 1 5 5 GF2 H8 H 1 7.997 . . 1 . . . . A 5 GF2 H8 . 36621 1 44 . 1 . 1 5 5 GF2 HN1 H 1 13.529 . . 1 . . . . A 5 GF2 HN1 . 36621 1 45 . 1 . 1 5 5 GF2 HN2 H 1 8.994 . . . . . . . A 5 GF2 HN2 . 36621 1 46 . 1 . 1 5 5 GF2 HN2A H 1 5.686 . . . . . . . A 5 GF2 HN2A . 36621 1 47 . 1 . 1 6 6 GF2 H1' H 1 5.686 . . 1 . . . . A 6 GF2 H1' . 36621 1 48 . 1 . 1 6 6 GF2 H2' H 1 2.016 . . 1 . . . . A 6 GF2 H2' . 36621 1 49 . 1 . 1 6 6 GF2 H3' H 1 4.936 . . 1 . . . . A 6 GF2 H3' . 36621 1 50 . 1 . 1 6 6 GF2 H4' H 1 4.464 . . 1 . . . . A 6 GF2 H4' . 36621 1 51 . 1 . 1 6 6 GF2 H5' H 1 3.958 . . . . . . . A 6 GF2 H5' . 36621 1 52 . 1 . 1 6 6 GF2 H5'A H 1 4.203 . . . . . . . A 6 GF2 H5'A . 36621 1 53 . 1 . 1 6 6 GF2 H6 H 1 1.918 . . . . . . . A 6 GF2 H6 . 36621 1 54 . 1 . 1 6 6 GF2 H7 H 1 2.905 . . . . . . . A 6 GF2 H7 . 36621 1 55 . 1 . 1 6 6 GF2 H8 H 1 7.858 . . 1 . . . . A 6 GF2 H8 . 36621 1 56 . 1 . 1 6 6 GF2 H9 H 1 5.365 . . . . . . . A 6 GF2 H9 . 36621 1 57 . 1 . 1 6 6 GF2 HN1 H 1 1.783 . . 1 . . . . A 6 GF2 HN1 . 36621 1 58 . 1 . 1 6 6 GF2 HN2 H 1 4.373 . . . . . . . A 6 GF2 HN2 . 36621 1 59 . 1 . 1 6 6 GF2 H30 H 1 3.634 . . . . . . . A 6 GF2 H30 . 36621 1 60 . 1 . 1 6 6 GF2 H33 H 1 5.469 . . . . . . . A 6 GF2 H33 . 36621 1 61 . 1 . 1 6 6 GF2 H34 H 1 2.067 . . . . . . . A 6 GF2 H34 . 36621 1 62 . 1 . 1 6 6 GF2 H35 H 1 2.117 . . . . . . . A 6 GF2 H35 . 36621 1 63 . 1 . 1 6 6 GF2 H36 H 1 1.422 . . . . . . . A 6 GF2 H36 . 36621 1 64 . 1 . 1 6 6 GF2 H40 H 1 3.356 . . . . . . . A 6 GF2 H40 . 36621 1 65 . 1 . 1 6 6 GF2 H41 H 1 5.081 . . . . . . . A 6 GF2 H41 . 36621 1 66 . 1 . 1 6 6 GF2 H42 H 1 2.006 . . . . . . . A 6 GF2 H42 . 36621 1 67 . 1 . 1 6 6 GF2 H44 H 1 1.271 . . . . . . . A 6 GF2 H44 . 36621 1 68 . 1 . 1 6 6 GF2 H50 H 1 4.549 . . . . . . . A 6 GF2 H50 . 36621 1 69 . 1 . 1 6 6 GF2 H51 H 1 1.248 . . . . . . . A 6 GF2 H51 . 36621 1 70 . 1 . 1 6 6 GF2 H54 H 1 4.733 . . . . . . . A 6 GF2 H54 . 36621 1 71 . 1 . 1 6 6 GF2 H55 H 1 1.248 . . . . . . . A 6 GF2 H55 . 36621 1 72 . 1 . 1 6 6 GF2 H59 H 1 2.120 . . . . . . . A 6 GF2 H59 . 36621 1 73 . 1 . 1 6 6 GF2 H62 H 1 6.692 . . . . . . . A 6 GF2 H62 . 36621 1 74 . 1 . 1 6 6 GF2 H64 H 1 4.903 . . . . . . . A 6 GF2 H64 . 36621 1 75 . 1 . 1 6 6 GF2 H65 H 1 5.110 . . . . . . . A 6 GF2 H65 . 36621 1 76 . 1 . 1 6 6 GF2 H66 H 1 5.222 . . . . . . . A 6 GF2 H66 . 36621 1 77 . 1 . 1 6 6 GF2 HN2A H 1 6.262 . . . . . . . A 6 GF2 HN2A . 36621 1 78 . 1 . 1 7 7 DT H1' H 1 6.573 . . 1 . . . . A 7 DT H1' . 36621 1 79 . 1 . 1 7 7 DT H2' H 1 2.445 . . . . . . . A 7 DT H2' . 36621 1 80 . 1 . 1 7 7 DT H3' H 1 5.105 . . 1 . . . . A 7 DT H3' . 36621 1 81 . 1 . 1 7 7 DT H4' H 1 5.098 . . 1 . . . . A 7 DT H4' . 36621 1 82 . 1 . 1 7 7 DT H5' H 1 3.767 . . . . . . . A 7 DT H5' . 36621 1 83 . 1 . 1 7 7 DT H5'' H 1 4.218 . . . . . . . A 7 DT H5'' . 36621 1 84 . 1 . 1 7 7 DT H6 H 1 7.854 . . 1 . . . . A 7 DT H6 . 36621 1 85 . 1 . 1 7 7 DT H71 H 1 2.036 . . 1 . . . . A 7 DT H71 . 36621 1 86 . 1 . 1 7 7 DT H72 H 1 2.036 . . 1 . . . . A 7 DT H72 . 36621 1 87 . 1 . 1 7 7 DT H73 H 1 2.036 . . 1 . . . . A 7 DT H73 . 36621 1 88 . 1 . 1 8 8 DT H1' H 1 6.397 . . 1 . . . . A 8 DT H1' . 36621 1 89 . 1 . 1 8 8 DT H2' H 1 2.338 . . . . . . . A 8 DT H2' . 36621 1 90 . 1 . 1 8 8 DT H2'' H 1 2.404 . . . . . . . A 8 DT H2'' . 36621 1 91 . 1 . 1 8 8 DT H3' H 1 4.635 . . 1 . . . . A 8 DT H3' . 36621 1 92 . 1 . 1 8 8 DT H4' H 1 4.543 . . 1 . . . . A 8 DT H4' . 36621 1 93 . 1 . 1 8 8 DT H5' H 1 3.774 . . . . . . . A 8 DT H5' . 36621 1 94 . 1 . 1 8 8 DT H5'' H 1 4.231 . . . . . . . A 8 DT H5'' . 36621 1 95 . 1 . 1 8 8 DT H6 H 1 7.831 . . 1 . . . . A 8 DT H6 . 36621 1 96 . 1 . 1 8 8 DT H71 H 1 2.027 . . 1 . . . . A 8 DT H71 . 36621 1 97 . 1 . 1 8 8 DT H72 H 1 2.027 . . 1 . . . . A 8 DT H72 . 36621 1 98 . 1 . 1 8 8 DT H73 H 1 2.027 . . 1 . . . . A 8 DT H73 . 36621 1 stop_ save_