################################### # 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 34625 _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' . . . 34625 1 2 '2D DQF-COSY' . . . 34625 1 3 '2D 1H-1H TOCSY' . . . 34625 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 5.730 0.004 . . . . . . A 1 DC H1' . 34625 1 2 . 1 . 1 1 1 DC H2' H 1 1.882 0.002 . . . . . . A 1 DC H2' . 34625 1 3 . 1 . 1 1 1 DC H2'' H 1 2.373 0.005 . . . . . . A 1 DC H2'' . 34625 1 4 . 1 . 1 1 1 DC H3' H 1 4.697 0.003 . . . . . . A 1 DC H3' . 34625 1 5 . 1 . 1 1 1 DC H4' H 1 4.062 0.006 . . . . . . A 1 DC H4' . 34625 1 6 . 1 . 1 1 1 DC H5 H 1 5.916 0.001 . . . . . . A 1 DC H5 . 34625 1 7 . 1 . 1 1 1 DC H6 H 1 7.622 0.002 . . . . . . A 1 DC H6 . 34625 1 8 . 1 . 1 1 1 DC H41 H 1 7.197 0.002 . . . . . . A 1 DC H41 . 34625 1 9 . 1 . 1 1 1 DC H42 H 1 8.322 0.000 . . . . . . A 1 DC H42 . 34625 1 10 . 1 . 1 2 2 DG H1 H 1 13.030 0.002 . . . . . . A 2 DG H1 . 34625 1 11 . 1 . 1 2 2 DG H1' H 1 5.464 0.004 . . . . . . A 2 DG H1' . 34625 1 12 . 1 . 1 2 2 DG H2' H 1 2.740 0.017 . . . . . . A 2 DG H2' . 34625 1 13 . 1 . 1 2 2 DG H3' H 1 5.010 0.003 . . . . . . A 2 DG H3' . 34625 1 14 . 1 . 1 2 2 DG H4' H 1 4.320 0.002 . . . . . . A 2 DG H4' . 34625 1 15 . 1 . 1 2 2 DG H8 H 1 7.973 0.003 . . . . . . A 2 DG H8 . 34625 1 16 . 1 . 1 3 3 DA H1' H 1 6.276 0.005 . . . . . . A 3 DA H1' . 34625 1 17 . 1 . 1 3 3 DA H2 H 1 7.909 0.001 . . . . . . A 3 DA H2 . 34625 1 18 . 1 . 1 3 3 DA H2' H 1 2.717 0.020 . . . . . . A 3 DA H2' . 34625 1 19 . 1 . 1 3 3 DA H2'' H 1 2.934 0.002 . . . . . . A 3 DA H2'' . 34625 1 20 . 1 . 1 3 3 DA H3' H 1 5.071 0.005 . . . . . . A 3 DA H3' . 34625 1 21 . 1 . 1 3 3 DA H4' H 1 4.491 0.004 . . . . . . A 3 DA H4' . 34625 1 22 . 1 . 1 3 3 DA H5' H 1 4.240 0.005 . . . . . . A 3 DA H5' . 34625 1 23 . 1 . 1 3 3 DA H5'' H 1 4.175 0.003 . . . . . . A 3 DA H5'' . 34625 1 24 . 1 . 1 3 3 DA H8 H 1 8.234 0.005 . . . . . . A 3 DA H8 . 34625 1 25 . 1 . 1 4 4 DC H1' H 1 5.599 0.002 . . . . . . A 4 DC H1' . 34625 1 26 . 1 . 1 4 4 DC H2' H 1 2.022 0.003 . . . . . . A 4 DC H2' . 34625 1 27 . 1 . 1 4 4 DC H2'' H 1 2.366 0.004 . . . . . . A 4 DC H2'' . 34625 1 28 . 1 . 1 4 4 DC H3' H 1 4.833 0.001 . . . . . . A 4 DC H3' . 34625 1 29 . 1 . 1 4 4 DC H4' H 1 4.176 0.001 . . . . . . A 4 DC H4' . 34625 1 30 . 1 . 1 4 4 DC H5 H 1 5.244 0.002 . . . . . . A 4 DC H5 . 34625 1 31 . 1 . 1 4 4 DC H6 H 1 7.222 0.001 . . . . . . A 4 DC H6 . 34625 1 32 . 1 . 1 4 4 DC H41 H 1 6.638 0.000 . . . . . . A 4 DC H41 . 34625 1 33 . 1 . 1 4 4 DC H42 H 1 8.211 0.000 . . . . . . A 4 DC H42 . 34625 1 34 . 1 . 1 5 5 DG H1 H 1 12.804 0.000 . . . . . . A 5 DG H1 . 34625 1 35 . 1 . 1 5 5 DG H1' H 1 5.968 0.002 . . . . . . A 5 DG H1' . 34625 1 36 . 1 . 1 5 5 DG H2' H 1 2.611 0.003 . . . . . . A 5 DG H2' . 34625 1 37 . 1 . 1 5 5 DG H2'' H 1 2.788 0.004 . . . . . . A 5 DG H2'' . 34625 1 38 . 1 . 1 5 5 DG H3' H 1 4.942 0.011 . . . . . . A 5 DG H3' . 34625 1 39 . 1 . 1 5 5 DG H4' H 1 4.372 0.003 . . . . . . A 5 DG H4' . 34625 1 40 . 1 . 1 5 5 DG H5' H 1 4.157 0.013 . . . . . . A 5 DG H5' . 34625 1 41 . 1 . 1 5 5 DG H5'' H 1 4.115 0.024 . . . . . . A 5 DG H5'' . 34625 1 42 . 1 . 1 5 5 DG H8 H 1 7.838 0.001 . . . . . . A 5 DG H8 . 34625 1 43 . 1 . 1 6 6 DT H1' H 1 6.051 0.006 . . . . . . A 6 DT H1' . 34625 1 44 . 1 . 1 6 6 DT H2' H 1 2.091 0.004 . . . . . . A 6 DT H2' . 34625 1 45 . 1 . 1 6 6 DT H2'' H 1 2.468 0.004 . . . . . . A 6 DT H2'' . 34625 1 46 . 1 . 1 6 6 DT H3' H 1 4.874 0.004 . . . . . . A 6 DT H3' . 34625 1 47 . 1 . 1 6 6 DT H4' H 1 4.232 0.006 . . . . . . A 6 DT H4' . 34625 1 48 . 1 . 1 6 6 DT H6 H 1 7.285 0.002 . . . . . . A 6 DT H6 . 34625 1 49 . 1 . 1 6 6 DT H71 H 1 1.451 0.166 . . . . . . A 6 DT M7 . 34625 1 50 . 1 . 1 6 6 DT H72 H 1 1.451 0.166 . . . . . . A 6 DT M7 . 34625 1 51 . 1 . 1 6 6 DT H73 H 1 1.451 0.166 . . . . . . A 6 DT M7 . 34625 1 52 . 1 . 1 7 7 DC H1' H 1 5.710 0.005 . . . . . . A 7 DC H1' . 34625 1 53 . 1 . 1 7 7 DC H2' H 1 2.065 0.106 . . . . . . A 7 DC H2' . 34625 1 54 . 1 . 1 7 7 DC H2'' H 1 2.373 0.145 . . . . . . A 7 DC H2'' . 34625 1 55 . 1 . 1 7 7 DC H3' H 1 4.846 0.008 . . . . . . A 7 DC H3' . 34625 1 56 . 1 . 1 7 7 DC H4' H 1 4.127 0.003 . . . . . . A 7 DC H4' . 34625 1 57 . 1 . 1 7 7 DC H5 H 1 5.715 0.006 . . . . . . A 7 DC H5 . 34625 1 58 . 1 . 1 7 7 DC H6 H 1 7.504 0.002 . . . . . . A 7 DC H6 . 34625 1 59 . 1 . 1 7 7 DC H41 H 1 7.202 0.001 . . . . . . A 7 DC H41 . 34625 1 60 . 1 . 1 7 7 DC H42 H 1 8.715 0.001 . . . . . . A 7 DC H42 . 34625 1 61 . 1 . 1 8 8 DG H1 H 1 13.027 0.000 . . . . . . A 8 DG H1 . 34625 1 62 . 1 . 1 8 8 DG H1' H 1 6.175 0.003 . . . . . . A 8 DG H1' . 34625 1 63 . 1 . 1 8 8 DG H2' H 1 2.386 0.009 . . . . . . A 8 DG H2' . 34625 1 64 . 1 . 1 8 8 DG H2'' H 1 2.627 0.002 . . . . . . A 8 DG H2'' . 34625 1 65 . 1 . 1 8 8 DG H3' H 1 4.692 0.003 . . . . . . A 8 DG H3' . 34625 1 66 . 1 . 1 8 8 DG H4' H 1 4.194 0.003 . . . . . . A 8 DG H4' . 34625 1 67 . 1 . 1 8 8 DG H8 H 1 7.961 0.002 . . . . . . A 8 DG H8 . 34625 1 stop_ save_