################################### # 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 34590 _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' . . . 34590 1 2 '2D 1H-1H NOESY' . . . 34590 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 DNR H1' H 1 6.308 0.004 10 1 . . . . A 1 DNR H1' . 34590 1 2 . 1 . 1 1 1 DNR H2' H 1 2.003 0.004 6 2 . . . . A 1 DNR H2' . 34590 1 3 . 1 . 1 1 1 DNR H2'' H 1 2.444 0.006 6 2 . . . . A 1 DNR H2'' . 34590 1 4 . 1 . 1 1 1 DNR H3' H 1 4.71 0.002 5 1 . . . . A 1 DNR H3' . 34590 1 5 . 1 . 1 1 1 DNR H4' H 1 4.084 0.003 5 1 . . . . A 1 DNR H4' . 34590 1 6 . 1 . 1 1 1 DNR H5 H 1 5.803 0.003 9 1 . . . . A 1 DNR H5 . 34590 1 7 . 1 . 1 1 1 DNR H5' H 1 3.775 0.004 6 2 . . . . A 1 DNR H5' . 34590 1 8 . 1 . 1 1 1 DNR H5'' H 1 3.966 0.004 7 2 . . . . A 1 DNR H5'' . 34590 1 9 . 1 . 1 1 1 DNR H6 H 1 7.757 0.002 23 1 . . . . A 1 DNR H6 . 34590 1 10 . 1 . 1 1 1 DNR H41 H 1 9.211 0.004 25 2 . . . . A 1 DNR H41 . 34590 1 11 . 1 . 1 1 1 DNR H42 H 1 8.071 0.004 10 2 . . . . A 1 DNR H42 . 34590 1 12 . 1 . 1 1 1 DNR HN3 H 1 15.61 0.002 27 1 . . . . A 1 DNR HN3 . 34590 1 13 . 1 . 1 2 2 DC H1' H 1 6.302 0.002 7 1 . . . . A 2 DC H1' . 34590 1 14 . 1 . 1 2 2 DC H2' H 1 2.015 0.003 4 2 . . . . A 2 DC H2' . 34590 1 15 . 1 . 1 2 2 DC H2'' H 1 2.478 0.004 6 2 . . . . A 2 DC H2'' . 34590 1 16 . 1 . 1 2 2 DC H3 H 1 15.493 0.002 20 1 . . . . A 2 DC H3 . 34590 1 17 . 1 . 1 2 2 DC H3' H 1 4.606 0.002 6 1 . . . . A 2 DC H3' . 34590 1 18 . 1 . 1 2 2 DC H4' H 1 4.203 0.005 5 1 . . . . A 2 DC H4' . 34590 1 19 . 1 . 1 2 2 DC H5 H 1 5.783 0.003 7 1 . . . . A 2 DC H5 . 34590 1 20 . 1 . 1 2 2 DC H5' H 1 3.95 0.002 6 2 . . . . A 2 DC H5' . 34590 1 21 . 1 . 1 2 2 DC H6 H 1 7.586 0.002 18 1 . . . . A 2 DC H6 . 34590 1 22 . 1 . 1 2 2 DC H41 H 1 9.272 0.003 21 2 . . . . A 2 DC H41 . 34590 1 23 . 1 . 1 2 2 DC H42 H 1 8.187 0.003 10 2 . . . . A 2 DC H42 . 34590 1 24 . 1 . 1 3 3 DNR H1' H 1 5.978 0.003 13 1 . . . . A 3 DNR H1' . 34590 1 25 . 1 . 1 3 3 DNR H2' H 1 0.928 0.004 10 2 . . . . A 3 DNR H2' . 34590 1 26 . 1 . 1 3 3 DNR H2'' H 1 2.129 0.004 9 2 . . . . A 3 DNR H2'' . 34590 1 27 . 1 . 1 3 3 DNR H3' H 1 4.425 0 4 1 . . . . A 3 DNR H3' . 34590 1 28 . 1 . 1 3 3 DNR H4' H 1 4.113 0 1 1 . . . . A 3 DNR H4' . 34590 1 29 . 1 . 1 3 3 DNR H5 H 1 5.589 0.003 14 1 . . . . A 3 DNR H5 . 34590 1 30 . 1 . 1 3 3 DNR H5' H 1 3.667 0.004 6 2 . . . . A 3 DNR H5' . 34590 1 31 . 1 . 1 3 3 DNR H5'' H 1 4.091 0.003 4 2 . . . . A 3 DNR H5'' . 34590 1 32 . 1 . 1 3 3 DNR H6 H 1 7.28 0.002 25 1 . . . . A 3 DNR H6 . 34590 1 33 . 1 . 1 3 3 DNR H41 H 1 9.148 0.003 12 2 . . . . A 3 DNR H41 . 34590 1 34 . 1 . 1 3 3 DNR H42 H 1 8.243 0.004 10 2 . . . . A 3 DNR H42 . 34590 1 35 . 1 . 1 4 4 DG H1 H 1 9.98 0.003 33 1 . . . . A 4 DG H1 . 34590 1 36 . 1 . 1 4 4 DG H1' H 1 5.822 0.005 8 1 . . . . A 4 DG H1' . 34590 1 37 . 1 . 1 4 4 DG H2'' H 1 2.9 0.005 17 2 . . . . A 4 DG H2'' . 34590 1 38 . 1 . 1 4 4 DG H3' H 1 5.114 0.003 7 1 . . . . A 4 DG H3' . 34590 1 39 . 1 . 1 4 4 DG H4' H 1 4.407 0.006 12 1 . . . . A 4 DG H4' . 34590 1 40 . 1 . 1 4 4 DG H5' H 1 4.032 0.005 12 2 . . . . A 4 DG H5' . 34590 1 41 . 1 . 1 4 4 DG H5'' H 1 3.842 0.006 12 2 . . . . A 4 DG H5'' . 34590 1 42 . 1 . 1 4 4 DG H8 H 1 8.107 0.002 14 1 . . . . A 4 DG H8 . 34590 1 43 . 1 . 1 5 5 DA H1' H 1 6.006 0.002 9 1 . . . . A 5 DA H1' . 34590 1 44 . 1 . 1 5 5 DA H2 H 1 7.532 0.002 9 1 . . . . A 5 DA H2 . 34590 1 45 . 1 . 1 5 5 DA H2' H 1 1.5 0.004 8 2 . . . . A 5 DA H2' . 34590 1 46 . 1 . 1 5 5 DA H2'' H 1 2.331 0.003 9 2 . . . . A 5 DA H2'' . 34590 1 47 . 1 . 1 5 5 DA H3' H 1 4.906 0.003 6 1 . . . . A 5 DA H3' . 34590 1 48 . 1 . 1 5 5 DA H4' H 1 4.473 0.003 7 1 . . . . A 5 DA H4' . 34590 1 49 . 1 . 1 5 5 DA H5' H 1 4.235 0.005 6 2 . . . . A 5 DA H5' . 34590 1 50 . 1 . 1 5 5 DA H5'' H 1 4.124 0.006 7 2 . . . . A 5 DA H5'' . 34590 1 51 . 1 . 1 5 5 DA H8 H 1 8.082 0.002 17 1 . . . . A 5 DA H8 . 34590 1 52 . 1 . 1 5 5 DA H61 H 1 9.239 0.005 9 2 . . . . A 5 DA H61 . 34590 1 53 . 1 . 1 5 5 DA H62 H 1 7.441 0.006 10 2 . . . . A 5 DA H62 . 34590 1 54 . 1 . 1 6 6 DG H1 H 1 11.884 0.005 7 1 . . . . A 6 DG H1 . 34590 1 55 . 1 . 1 6 6 DG H1' H 1 5.396 0.003 14 1 . . . . A 6 DG H1' . 34590 1 56 . 1 . 1 6 6 DG H2' H 1 2.538 0.004 7 2 . . . . A 6 DG H2' . 34590 1 57 . 1 . 1 6 6 DG H3' H 1 4.929 0.001 7 1 . . . . A 6 DG H3' . 34590 1 58 . 1 . 1 6 6 DG H4' H 1 4.278 0.003 10 1 . . . . A 6 DG H4' . 34590 1 59 . 1 . 1 6 6 DG H5' H 1 4.047 0.004 6 2 . . . . A 6 DG H5' . 34590 1 60 . 1 . 1 6 6 DG H5'' H 1 4.018 0.004 6 2 . . . . A 6 DG H5'' . 34590 1 61 . 1 . 1 6 6 DG H8 H 1 7.955 0.002 13 1 . . . . A 6 DG H8 . 34590 1 62 . 1 . 1 6 6 DG H21 H 1 6.131 0.002 12 2 . . . . A 6 DG H21 . 34590 1 63 . 1 . 1 7 7 DA H1' H 1 6.277 0.003 11 1 . . . . A 7 DA H1' . 34590 1 64 . 1 . 1 7 7 DA H2 H 1 8.024 0.003 4 1 . . . . A 7 DA H2 . 34590 1 65 . 1 . 1 7 7 DA H2' H 1 2.627 0.003 6 2 . . . . A 7 DA H2' . 34590 1 66 . 1 . 1 7 7 DA H2'' H 1 2.398 0.005 6 2 . . . . A 7 DA H2'' . 34590 1 67 . 1 . 1 7 7 DA H4' H 1 4.69 0.003 6 1 . . . . A 7 DA H4' . 34590 1 68 . 1 . 1 7 7 DA H5' H 1 4.2 0.005 8 2 . . . . A 7 DA H5' . 34590 1 69 . 1 . 1 7 7 DA H5'' H 1 4.101 0.005 8 2 . . . . A 7 DA H5'' . 34590 1 70 . 1 . 1 7 7 DA H8 H 1 8.181 0.002 12 1 . . . . A 7 DA H8 . 34590 1 stop_ save_