################################### # 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 34626 _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' . . . 34626 1 2 '2D DQF-COSY' . . . 34626 1 3 '2D 1H-1H TOCSY' . . . 34626 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 DC H1' H 1 5.726 0.003 . . . . . . A 1 DC H1' . 34626 1 2 . 1 . 1 1 1 DC H2' H 1 1.902 0.003 . . . . . . A 1 DC H2' . 34626 1 3 . 1 . 1 1 1 DC H2'' H 1 2.381 0.003 . . . . . . A 1 DC H2'' . 34626 1 4 . 1 . 1 1 1 DC H3' H 1 4.698 0.004 . . . . . . A 1 DC H3' . 34626 1 5 . 1 . 1 1 1 DC H4' H 1 4.059 0.005 . . . . . . A 1 DC H4' . 34626 1 6 . 1 . 1 1 1 DC H5 H 1 5.912 0.003 . . . . . . A 1 DC H5 . 34626 1 7 . 1 . 1 1 1 DC H6 H 1 7.626 0.003 . . . . . . A 1 DC H6 . 34626 1 8 . 1 . 1 1 1 DC H41 H 1 7.127 0.003 . . . . . . A 1 DC H41 . 34626 1 9 . 1 . 1 1 1 DC H42 H 1 8.310 0.008 . . . . . . A 1 DC H42 . 34626 1 10 . 1 . 1 2 2 DG H1 H 1 12.987 0.005 . . . . . . A 2 DG H1 . 34626 1 11 . 1 . 1 2 2 DG H1' H 1 5.499 0.003 . . . . . . A 2 DG H1' . 34626 1 12 . 1 . 1 2 2 DG H2' H 1 2.746 0.015 . . . . . . A 2 DG H2' . 34626 1 13 . 1 . 1 2 2 DG H2'' H 1 2.799 0.002 . . . . . . A 2 DG H2'' . 34626 1 14 . 1 . 1 2 2 DG H3' H 1 5.014 0.005 . . . . . . A 2 DG H3' . 34626 1 15 . 1 . 1 2 2 DG H4' H 1 4.323 0.003 . . . . . . A 2 DG H4' . 34626 1 16 . 1 . 1 2 2 DG H5' H 1 4.093 0.007 . . . . . . A 2 DG H5' . 34626 1 17 . 1 . 1 2 2 DG H5'' H 1 3.977 0.004 . . . . . . A 2 DG H5'' . 34626 1 18 . 1 . 1 2 2 DG H8 H 1 7.965 0.003 . . . . . . A 2 DG H8 . 34626 1 19 . 1 . 1 3 3 DA H1' H 1 6.290 0.003 . . . . . . A 3 DA H1' . 34626 1 20 . 1 . 1 3 3 DA H2 H 1 7.926 0.002 . . . . . . A 3 DA H2 . 34626 1 21 . 1 . 1 3 3 DA H2' H 1 2.649 0.016 . . . . . . A 3 DA H2' . 34626 1 22 . 1 . 1 3 3 DA H2'' H 1 2.964 0.006 . . . . . . A 3 DA H2'' . 34626 1 23 . 1 . 1 3 3 DA H3' H 1 5.063 0.004 . . . . . . A 3 DA H3' . 34626 1 24 . 1 . 1 3 3 DA H4' H 1 4.492 0.004 . . . . . . A 3 DA H4' . 34626 1 25 . 1 . 1 3 3 DA H5' H 1 4.240 0.005 . . . . . . A 3 DA H5' . 34626 1 26 . 1 . 1 3 3 DA H5'' H 1 4.184 0.005 . . . . . . A 3 DA H5'' . 34626 1 27 . 1 . 1 3 3 DA H8 H 1 8.219 0.003 . . . . . . A 3 DA H8 . 34626 1 28 . 1 . 1 4 4 5HC H1' H 1 5.551 0.003 . . . . . . A 4 5HC H1' . 34626 1 29 . 1 . 1 4 4 5HC H2' H 1 2.116 0.085 . . . . . . A 4 5HC H2' . 34626 1 30 . 1 . 1 4 4 5HC H2'' H 1 2.400 0.004 . . . . . . A 4 5HC H2'' . 34626 1 31 . 1 . 1 4 4 5HC H3' H 1 4.828 0.003 . . . . . . A 4 5HC H3' . 34626 1 32 . 1 . 1 4 4 5HC H4 H 1 4.184 0.003 . . . . . . A 4 5HC H4 . 34626 1 33 . 1 . 1 4 4 5HC H5M1 H 1 3.986 0.005 . . . . . . A 4 5HC H5M1 . 34626 1 34 . 1 . 1 4 4 5HC H5M2 H 1 3.986 0.005 . . . . . . A 4 5HC H5M2 . 34626 1 35 . 1 . 1 4 4 5HC H6 H 1 7.242 0.003 . . . . . . A 4 5HC H6 . 34626 1 36 . 1 . 1 4 4 5HC HN41 H 1 6.489 0.002 . . . . . . A 4 5HC HN41 . 34626 1 37 . 1 . 1 4 4 5HC HN42 H 1 8.534 0.003 . . . . . . A 4 5HC HN42 . 34626 1 38 . 1 . 1 5 5 DG H1 H 1 12.710 0.006 . . . . . . A 5 DG H1 . 34626 1 39 . 1 . 1 5 5 DG H1' H 1 5.968 0.002 . . . . . . A 5 DG H1' . 34626 1 40 . 1 . 1 5 5 DG H2' H 1 2.594 0.002 . . . . . . A 5 DG H2' . 34626 1 41 . 1 . 1 5 5 DG H2'' H 1 2.790 0.002 . . . . . . A 5 DG H2'' . 34626 1 42 . 1 . 1 5 5 DG H3' H 1 4.928 0.004 . . . . . . A 5 DG H3' . 34626 1 43 . 1 . 1 5 5 DG H4' H 1 4.374 0.005 . . . . . . A 5 DG H4' . 34626 1 44 . 1 . 1 5 5 DG H5' H 1 4.236 0.005 . . . . . . A 5 DG H5' . 34626 1 45 . 1 . 1 5 5 DG H5'' H 1 4.143 0.005 . . . . . . A 5 DG H5'' . 34626 1 46 . 1 . 1 5 5 DG H8 H 1 7.824 0.003 . . . . . . A 5 DG H8 . 34626 1 47 . 1 . 1 6 6 DT H1' H 1 6.074 0.005 . . . . . . A 6 DT H1' . 34626 1 48 . 1 . 1 6 6 DT H2' H 1 2.120 0.004 . . . . . . A 6 DT H2' . 34626 1 49 . 1 . 1 6 6 DT H2'' H 1 2.483 0.004 . . . . . . A 6 DT H2'' . 34626 1 50 . 1 . 1 6 6 DT H3 H 1 13.877 0.003 . . . . . . A 6 DT H3 . 34626 1 51 . 1 . 1 6 6 DT H3' H 1 4.882 0.007 . . . . . . A 6 DT H3' . 34626 1 52 . 1 . 1 6 6 DT H4' H 1 4.244 0.003 . . . . . . A 6 DT H4' . 34626 1 53 . 1 . 1 6 6 DT H6 H 1 7.312 0.002 . . . . . . A 6 DT H6 . 34626 1 54 . 1 . 1 6 6 DT H71 H 1 1.445 0.256 . . . . . . A 6 DT M7 . 34626 1 55 . 1 . 1 6 6 DT H72 H 1 1.445 0.256 . . . . . . A 6 DT M7 . 34626 1 56 . 1 . 1 6 6 DT H73 H 1 1.445 0.256 . . . . . . A 6 DT M7 . 34626 1 57 . 1 . 1 7 7 DC H1' H 1 5.735 0.004 . . . . . . A 7 DC H1' . 34626 1 58 . 1 . 1 7 7 DC H2' H 1 2.065 0.106 . . . . . . A 7 DC H2' . 34626 1 59 . 1 . 1 7 7 DC H2'' H 1 2.309 0.150 . . . . . . A 7 DC H2'' . 34626 1 60 . 1 . 1 7 7 DC H3' H 1 4.850 0.005 . . . . . . A 7 DC H3' . 34626 1 61 . 1 . 1 7 7 DC H4' H 1 4.132 0.004 . . . . . . A 7 DC H4' . 34626 1 62 . 1 . 1 7 7 DC H5 H 1 5.712 0.007 . . . . . . A 7 DC H5 . 34626 1 63 . 1 . 1 7 7 DC H6 H 1 7.503 0.003 . . . . . . A 7 DC H6 . 34626 1 64 . 1 . 1 7 7 DC H41 H 1 7.188 0.002 . . . . . . A 7 DC H41 . 34626 1 65 . 1 . 1 7 7 DC H42 H 1 8.678 0.005 . . . . . . A 7 DC H42 . 34626 1 66 . 1 . 1 8 8 DG H1 H 1 12.991 0.004 . . . . . . A 8 DG H1 . 34626 1 67 . 1 . 1 8 8 DG H1' H 1 6.173 0.003 . . . . . . A 8 DG H1' . 34626 1 68 . 1 . 1 8 8 DG H2' H 1 2.386 0.009 . . . . . . A 8 DG H2' . 34626 1 69 . 1 . 1 8 8 DG H2'' H 1 2.630 0.007 . . . . . . A 8 DG H2'' . 34626 1 70 . 1 . 1 8 8 DG H3' H 1 4.690 0.004 . . . . . . A 8 DG H3' . 34626 1 71 . 1 . 1 8 8 DG H4' H 1 4.198 0.002 . . . . . . A 8 DG H4' . 34626 1 72 . 1 . 1 8 8 DG H8 H 1 7.961 0.003 . . . . . . A 8 DG H8 . 34626 1 stop_ save_