################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4550 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_ref _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 $sample_1 . 4550 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 1 1 DG H1' H 1 5.989 . . . . . . . . . . . 4550 1 2 . 1 1 1 1 DG H2'' H 1 2.797 . . . . . . . . . . . 4550 1 3 . 1 1 1 1 DG H2' H 1 2.608 . . . . . . . . . . . 4550 1 4 . 1 1 1 1 DG H3' H 1 4.855 . . . . . . . . . . . 4550 1 5 . 1 1 1 1 DG H4' H 1 4.258 . . . . . . . . . . . 4550 1 6 . 1 1 1 1 DG H5'' H 1 3.715 . . . . . . . . . . . 4550 1 7 . 1 1 1 1 DG H5' H 1 3.715 . . . . . . . . . . . 4550 1 8 . 1 1 1 1 DG H8 H 1 7.952 . . . . . . . . . . . 4550 1 9 . 1 1 2 2 DC H1' H 1 5.760 . . . . . . . . . . . 4550 1 10 . 1 1 2 2 DC H2'' H 1 2.482 . . . . . . . . . . . 4550 1 11 . 1 1 2 2 DC H2' H 1 2.161 . . . . . . . . . . . 4550 1 12 . 1 1 2 2 DC H3' H 1 4.889 . . . . . . . . . . . 4550 1 13 . 1 1 2 2 DC H4' H 1 4.226 . . . . . . . . . . . 4550 1 14 . 1 1 2 2 DC H5 H 1 5.395 . . . . . . . . . . . 4550 1 15 . 1 1 2 2 DC H6 H 1 7.416 . . . . . . . . . . . 4550 1 16 . 1 1 3 3 DG H1' H 1 6.046 . . . . . . . . . . . 4550 1 17 . 1 1 3 3 DG H2'' H 1 2.828 . . . . . . . . . . . 4550 1 18 . 1 1 3 3 DG H2' H 1 2.673 . . . . . . . . . . . 4550 1 19 . 1 1 3 3 DG H3' H 1 5.004 . . . . . . . . . . . 4550 1 20 . 1 1 3 3 DG H4' H 1 4.416 . . . . . . . . . . . 4550 1 21 . 1 1 3 3 DG H5'' H 1 4.091 . . . . . . . . . . . 4550 1 22 . 1 1 3 3 DG H5' H 1 4.151 . . . . . . . . . . . 4550 1 23 . 1 1 3 3 DG H8 H 1 7.935 . . . . . . . . . . . 4550 1 24 . 1 1 4 4 DT H1' H 1 5.995 . . . . . . . . . . . 4550 1 25 . 1 1 4 4 DT H2'' H 1 2.531 . . . . . . . . . . . 4550 1 26 . 1 1 4 4 DT H2' H 1 2.043 . . . . . . . . . . . 4550 1 27 . 1 1 4 4 DT H3' H 1 4.849 . . . . . . . . . . . 4550 1 28 . 1 1 4 4 DT H4' H 1 4.231 . . . . . . . . . . . 4550 1 29 . 1 1 4 4 DT H5'' H 1 4.168 . . . . . . . . . . . 4550 1 30 . 1 1 4 4 DT H5' H 1 4.291 . . . . . . . . . . . 4550 1 31 . 1 1 4 4 DT H6 H 1 7.247 . . . . . . . . . . . 4550 1 32 . 1 1 4 4 DT H71 H 1 1.466 . . . . . . . . . . . 4550 1 33 . 1 1 4 4 DT H72 H 1 1.466 . . . . . . . . . . . 4550 1 34 . 1 1 4 4 DT H73 H 1 1.466 . . . . . . . . . . . 4550 1 35 . 1 1 5 5 DT H1' H 1 5.668 . . . . . . . . . . . 4550 1 36 . 1 1 5 5 DT H2'' H 1 2.381 . . . . . . . . . . . 4550 1 37 . 1 1 5 5 DT H2' H 1 2.010 . . . . . . . . . . . 4550 1 38 . 1 1 5 5 DT H3' H 1 4.872 . . . . . . . . . . . 4550 1 39 . 1 1 5 5 DT H4' H 1 4.101 . . . . . . . . . . . 4550 1 40 . 1 1 5 5 DT H6 H 1 7.339 . . . . . . . . . . . 4550 1 41 . 1 1 5 5 DT H71 H 1 1.688 . . . . . . . . . . . 4550 1 42 . 1 1 5 5 DT H72 H 1 1.688 . . . . . . . . . . . 4550 1 43 . 1 1 5 5 DT H73 H 1 1.688 . . . . . . . . . . . 4550 1 44 . 1 1 6 6 DA H1' H 1 5.880 . . . . . . . . . . . 4550 1 45 . 1 1 6 6 DA H2 H 1 6.915 . . . . . . . . . . . 4550 1 46 . 1 1 6 6 DA H2'' H 1 2.885 . . . . . . . . . . . 4550 1 47 . 1 1 6 6 DA H2' H 1 2.743 . . . . . . . . . . . 4550 1 48 . 1 1 6 6 DA H3' H 1 5.044 . . . . . . . . . . . 4550 1 49 . 1 1 6 6 DA H4' H 1 4.409 . . . . . . . . . . . 4550 1 50 . 1 1 6 6 DA H5'' H 1 4.094 . . . . . . . . . . . 4550 1 51 . 1 1 6 6 DA H5' H 1 4.144 . . . . . . . . . . . 4550 1 52 . 1 1 6 6 DA H8 H 1 8.264 . . . . . . . . . . . 4550 1 53 . 1 1 7 7 DA H1' H 1 6.052 . . . . . . . . . . . 4550 1 54 . 1 1 7 7 DA H2 H 1 7.593 . . . . . . . . . . . 4550 1 55 . 1 1 7 7 DA H2'' H 1 2.787 . . . . . . . . . . . 4550 1 56 . 1 1 7 7 DA H2' H 1 2.572 . . . . . . . . . . . 4550 1 57 . 1 1 7 7 DA H3' H 1 4.998 . . . . . . . . . . . 4550 1 58 . 1 1 7 7 DA H4' H 1 4.438 . . . . . . . . . . . 4550 1 59 . 1 1 7 7 DA H8 H 1 8.103 . . . . . . . . . . . 4550 1 60 . 1 1 8 8 DC H1' H 1 5.554 . . . . . . . . . . . 4550 1 61 . 1 1 8 8 DC H2'' H 1 2.258 . . . . . . . . . . . 4550 1 62 . 1 1 8 8 DC H2' H 1 1.831 . . . . . . . . . . . 4550 1 63 . 1 1 8 8 DC H3' H 1 4.757 . . . . . . . . . . . 4550 1 64 . 1 1 8 8 DC H4' H 1 4.111 . . . . . . . . . . . 4550 1 65 . 1 1 8 8 DC H5 H 1 5.178 . . . . . . . . . . . 4550 1 66 . 1 1 8 8 DC H5'' H 1 4.098 . . . . . . . . . . . 4550 1 67 . 1 1 8 8 DC H5' H 1 4.227 . . . . . . . . . . . 4550 1 68 . 1 1 8 8 DC H6 H 1 7.156 . . . . . . . . . . . 4550 1 69 . 1 1 9 9 DG H1' H 1 5.932 . . . . . . . . . . . 4550 1 70 . 1 1 9 9 DG H2'' H 1 2.706 . . . . . . . . . . . 4550 1 71 . 1 1 9 9 DG H2' H 1 2.580 . . . . . . . . . . . 4550 1 72 . 1 1 9 9 DG H3' H 1 4.952 . . . . . . . . . . . 4550 1 73 . 1 1 9 9 DG H4' H 1 4.338 . . . . . . . . . . . 4550 1 74 . 1 1 9 9 DG H5'' H 1 4.091 . . . . . . . . . . . 4550 1 75 . 1 1 9 9 DG H5' H 1 4.013 . . . . . . . . . . . 4550 1 76 . 1 1 9 9 DG H8 H 1 7.837 . . . . . . . . . . . 4550 1 77 . 1 1 10 10 DC H1' H 1 6.178 . . . . . . . . . . . 4550 1 78 . 1 1 10 10 DC H2' H 1 2.183 . . . . . . . . . . . 4550 1 79 . 1 1 10 10 DC H2'' H 1 2.183 . . . . . . . . . . . 4550 1 80 . 1 1 10 10 DC H3' H 1 4.494 . . . . . . . . . . . 4550 1 81 . 1 1 10 10 DC H4' H 1 4.045 . . . . . . . . . . . 4550 1 82 . 1 1 10 10 DC H5 H 1 5.431 . . . . . . . . . . . 4550 1 83 . 1 1 10 10 DC H6 H 1 7.433 . . . . . . . . . . . 4550 1 stop_ save_