################################### # 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 5739 _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 $chemical_shift_reference _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 . 5739 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 DA H8 H 1 8.18 . . 1 . . . . . . . . 5739 1 2 . 1 1 1 1 DA H2 H 1 7.85 . . 1 . . . . . . . . 5739 1 3 . 1 1 1 1 DA H1' H 1 6.13 . . 1 . . . . . . . . 5739 1 4 . 1 1 1 1 DA H2' H 1 2.61 . . 1 . . . . . . . . 5739 1 5 . 1 1 1 1 DA H2'' H 1 2.78 . . 1 . . . . . . . . 5739 1 6 . 1 1 1 1 DA H3' H 1 4.8 . . 1 . . . . . . . . 5739 1 7 . 1 1 1 1 DA H4' H 1 4.23 . . 1 . . . . . . . . 5739 1 8 . 1 1 1 1 DA H5' H 1 3.71 . . 1 . . . . . . . . 5739 1 9 . 1 1 1 1 DA H5'' H 1 3.71 . . 1 . . . . . . . . 5739 1 10 . 1 1 2 2 DC H6 H 1 7.38 . . 1 . . . . . . . . 5739 1 11 . 1 1 2 2 DC H5 H 1 5.33 . . 1 . . . . . . . . 5739 1 12 . 1 1 2 2 DC H1' H 1 5.34 . . 1 . . . . . . . . 5739 1 13 . 1 1 2 2 DC H2' H 1 2.12 . . 1 . . . . . . . . 5739 1 14 . 1 1 2 2 DC H2'' H 1 2.38 . . 1 . . . . . . . . 5739 1 15 . 1 1 2 2 DC H3' H 1 4.81 . . 1 . . . . . . . . 5739 1 16 . 1 1 2 2 DC H4' H 1 4.16 . . 1 . . . . . . . . 5739 1 17 . 1 1 2 2 DC H5' H 1 4.10 . . 1 . . . . . . . . 5739 1 18 . 1 1 2 2 DC H5'' H 1 3.7 . . 1 . . . . . . . . 5739 1 19 . 1 1 2 2 DC H41 H 1 8.27 . . 2 . . . . . . . . 5739 1 20 . 1 1 2 2 DC H42 H 1 6.76 . . 2 . . . . . . . . 5739 1 21 . 1 1 3 3 DA H8 H 1 8.28 . . 1 . . . . . . . . 5739 1 22 . 1 1 3 3 DA H2 H 1 7.66 . . 1 . . . . . . . . 5739 1 23 . 1 1 3 3 DA H1' H 1 6.25 . . 1 . . . . . . . . 5739 1 24 . 1 1 3 3 DA H2' H 1 2.63 . . 1 . . . . . . . . 5739 1 25 . 1 1 3 3 DA H2'' H 1 2.88 . . 1 . . . . . . . . 5739 1 26 . 1 1 3 3 DA H3' H 1 5.01 . . 1 . . . . . . . . 5739 1 27 . 1 1 3 3 DA H4' H 1 4.4 . . 1 . . . . . . . . 5739 1 28 . 1 1 3 3 DA H5' H 1 4.14 . . 1 . . . . . . . . 5739 1 29 . 1 1 3 3 DA H5'' H 1 4.05 . . 1 . . . . . . . . 5739 1 30 . 1 1 4 4 DT H6 H 1 6.73 . . 1 . . . . . . . . 5739 1 31 . 1 1 4 4 DT H1' H 1 5.89 . . 1 . . . . . . . . 5739 1 32 . 1 1 4 4 DT H2' H 1 1.62 . . 1 . . . . . . . . 5739 1 33 . 1 1 4 4 DT H2'' H 1 2.18 . . 1 . . . . . . . . 5739 1 34 . 1 1 4 4 DT H3' H 1 4.8 . . 1 . . . . . . . . 5739 1 35 . 1 1 4 4 DT H71 H 1 1.36 . . 1 . . . . . . . . 5739 1 36 . 1 1 4 4 DT H72 H 1 1.36 . . 1 . . . . . . . . 5739 1 37 . 1 1 4 4 DT H73 H 1 1.36 . . 1 . . . . . . . . 5739 1 38 . 1 1 4 4 DT H5' H 1 4.11 . . 1 . . . . . . . . 5739 1 39 . 1 1 4 4 DT H3 H 1 13.51 . . 1 . . . . . . . . 5739 1 40 . 1 1 5 5 DC H6 H 1 7.9 . . 1 . . . . . . . . 5739 1 41 . 1 1 5 5 DC H5 H 1 6.02 . . 1 . . . . . . . . 5739 1 42 . 1 1 5 5 DC H1' H 1 5.89 . . 1 . . . . . . . . 5739 1 43 . 1 1 5 5 DC H2' H 1 2.47 . . 1 . . . . . . . . 5739 1 44 . 1 1 5 5 DC H2'' H 1 2.47 . . 1 . . . . . . . . 5739 1 45 . 1 1 5 5 DC H3' H 1 4.8 . . 1 . . . . . . . . 5739 1 46 . 1 1 5 5 DC H4' H 1 4.31 . . 1 . . . . . . . . 5739 1 47 . 1 1 5 5 DC H5' H 1 4.05 . . 1 . . . . . . . . 5739 1 48 . 1 1 5 5 DC H5'' H 1 4.12 . . 1 . . . . . . . . 5739 1 49 . 1 1 5 5 DC H41 H 1 8.5 . . 1 . . . . . . . . 5739 1 50 . 1 1 6 6 DG H8 H 1 9.31 . . 1 . . . . . . . . 5739 1 51 . 1 1 6 6 DG H1' H 1 5.51 . . 1 . . . . . . . . 5739 1 52 . 1 1 6 6 DG H2' H 1 2.46 . . 1 . . . . . . . . 5739 1 53 . 1 1 6 6 DG H2'' H 1 2.72 . . 1 . . . . . . . . 5739 1 54 . 1 1 6 6 DG H3' H 1 4.87 . . 1 . . . . . . . . 5739 1 55 . 1 1 6 6 DG H4' H 1 4.44 . . 1 . . . . . . . . 5739 1 56 . 1 1 6 6 DG H5' H 1 4.06 . . 1 . . . . . . . . 5739 1 57 . 1 1 6 6 DG H5'' H 1 4.19 . . 1 . . . . . . . . 5739 1 58 . 1 1 7 7 DA H8 H 1 8.24 . . 1 . . . . . . . . 5739 1 59 . 1 1 7 7 DA H2 H 1 7.89 . . 1 . . . . . . . . 5739 1 60 . 1 1 7 7 DA H1' H 1 6.24 . . 1 . . . . . . . . 5739 1 61 . 1 1 7 7 DA H2' H 1 2.63 . . 1 . . . . . . . . 5739 1 62 . 1 1 7 7 DA H2'' H 1 2.9 . . 1 . . . . . . . . 5739 1 63 . 1 1 7 7 DA H3' H 1 4.86 . . 1 . . . . . . . . 5739 1 64 . 1 1 7 7 DA H4' H 1 4.42 . . 1 . . . . . . . . 5739 1 65 . 1 1 7 7 DA H5' H 1 4.16 . . 1 . . . . . . . . 5739 1 66 . 1 1 7 7 DA H5'' H 1 4.00 . . 1 . . . . . . . . 5739 1 67 . 1 1 8 8 DT H6 H 1 7.19 . . 1 . . . . . . . . 5739 1 68 . 1 1 8 8 DT H1' H 1 5.92 . . 1 . . . . . . . . 5739 1 69 . 1 1 8 8 DT H2' H 1 2.05 . . 1 . . . . . . . . 5739 1 70 . 1 1 8 8 DT H2'' H 1 2.43 . . 1 . . . . . . . . 5739 1 71 . 1 1 8 8 DT H3' H 1 4.83 . . 1 . . . . . . . . 5739 1 72 . 1 1 8 8 DT H4' H 1 4.28 . . 1 . . . . . . . . 5739 1 73 . 1 1 8 8 DT H71 H 1 1.25 . . 1 . . . . . . . . 5739 1 74 . 1 1 8 8 DT H72 H 1 1.25 . . 1 . . . . . . . . 5739 1 75 . 1 1 8 8 DT H73 H 1 1.25 . . 1 . . . . . . . . 5739 1 76 . 1 1 8 8 DT H5' H 1 4.12 . . 1 . . . . . . . . 5739 1 77 . 1 1 8 8 DT H3 H 1 13.59 . . 1 . . . . . . . . 5739 1 78 . 1 1 9 9 DC H6 H 1 7.59 . . 1 . . . . . . . . 5739 1 79 . 1 1 9 9 DC H5 H 1 5.58 . . 1 . . . . . . . . 5739 1 80 . 1 1 9 9 DC H1' H 1 6.04 . . 1 . . . . . . . . 5739 1 81 . 1 1 9 9 DC H2' H 1 2.19 . . 1 . . . . . . . . 5739 1 82 . 1 1 9 9 DC H2'' H 1 2.46 . . 1 . . . . . . . . 5739 1 83 . 1 1 9 9 DC H3' H 1 4.76 . . 1 . . . . . . . . 5739 1 84 . 1 1 9 9 DC H4' H 1 4.17 . . 1 . . . . . . . . 5739 1 85 . 1 1 9 9 DC H5' H 1 4.07 . . 1 . . . . . . . . 5739 1 86 . 1 1 9 9 DC H5'' H 1 4.03 . . 1 . . . . . . . . 5739 1 87 . 1 1 9 9 DC H41 H 1 8.35 . . 2 . . . . . . . . 5739 1 88 . 1 1 9 9 DC H42 H 1 7.18 . . 2 . . . . . . . . 5739 1 89 . 1 1 10 10 DT H6 H 1 7.46 . . 1 . . . . . . . . 5739 1 90 . 1 1 10 10 DT H1' H 1 6.18 . . 1 . . . . . . . . 5739 1 91 . 1 1 10 10 DT H2' H 1 2.23 . . 1 . . . . . . . . 5739 1 92 . 1 1 10 10 DT H2'' H 1 2.23 . . 1 . . . . . . . . 5739 1 93 . 1 1 10 10 DT H3' H 1 4.54 . . 1 . . . . . . . . 5739 1 94 . 1 1 10 10 DT H4' H 1 4.17 . . 1 . . . . . . . . 5739 1 95 . 1 1 10 10 DT H71 H 1 1.62 . . 1 . . . . . . . . 5739 1 96 . 1 1 10 10 DT H72 H 1 1.62 . . 1 . . . . . . . . 5739 1 97 . 1 1 10 10 DT H73 H 1 1.62 . . 1 . . . . . . . . 5739 1 98 . 1 1 10 10 DT H5' H 1 3.99 . . 1 . . . . . . . . 5739 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 5739 _Assigned_chem_shift_list.ID 2 _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 $chemical_shift_reference _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 . 5739 2 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 . 2 2 1 1 DA H8 H 1 7.96 . . 1 . . . . . . . . 5739 2 2 . 2 2 1 1 DA H2 H 1 7.71 . . 1 . . . . . . . . 5739 2 3 . 2 2 1 1 DA H1' H 1 5.86 . . 1 . . . . . . . . 5739 2 4 . 2 2 1 1 DA H2' H 1 2.47 . . 1 . . . . . . . . 5739 2 5 . 2 2 1 1 DA H2'' H 1 2.63 . . 1 . . . . . . . . 5739 2 6 . 2 2 1 1 DA H3' H 1 4.79 . . 1 . . . . . . . . 5739 2 7 . 2 2 1 1 DA H4' H 1 4.19 . . 1 . . . . . . . . 5739 2 8 . 2 2 2 2 DG H8 H 1 7.78 . . 1 . . . . . . . . 5739 2 9 . 2 2 2 2 DG H1' H 1 5.51 . . 1 . . . . . . . . 5739 2 10 . 2 2 2 2 DG H2' H 1 2.69 . . 1 . . . . . . . . 5739 2 11 . 2 2 2 2 DG H2'' H 1 2.73 . . 1 . . . . . . . . 5739 2 12 . 2 2 2 2 DG H3' H 1 4.79 . . 1 . . . . . . . . 5739 2 13 . 2 2 2 2 DG H4' H 1 4.32 . . 1 . . . . . . . . 5739 2 14 . 2 2 2 2 DG H5' H 1 4.1 . . 1 . . . . . . . . 5739 2 15 . 2 2 2 2 DG H5'' H 1 3.63 . . 1 . . . . . . . . 5739 2 16 . 2 2 2 2 DG H1 H 1 12.60 . . 1 . . . . . . . . 5739 2 17 . 2 2 3 3 DA H8 H 1 8.14 . . 1 . . . . . . . . 5739 2 18 . 2 2 3 3 DA H2 H 1 7.89 . . 1 . . . . . . . . 5739 2 19 . 2 2 3 3 DA H1' H 1 6.23 . . 1 . . . . . . . . 5739 2 20 . 2 2 3 3 DA H2' H 1 2.59 . . 1 . . . . . . . . 5739 2 21 . 2 2 3 3 DA H2'' H 1 2.83 . . 1 . . . . . . . . 5739 2 22 . 2 2 3 3 DA H3' H 1 4.92 . . 1 . . . . . . . . 5739 2 23 . 2 2 3 3 DA H4' H 1 4.45 . . 1 . . . . . . . . 5739 2 24 . 2 2 3 3 DA H5' H 1 4.17 . . 1 . . . . . . . . 5739 2 25 . 2 2 3 3 DA H5'' H 1 4.2 . . 1 . . . . . . . . 5739 2 26 . 2 2 4 4 DT H6 H 1 7.18 . . 1 . . . . . . . . 5739 2 27 . 2 2 4 4 DT H1' H 1 5.89 . . 1 . . . . . . . . 5739 2 28 . 2 2 4 4 DT H2' H 1 1.93 . . 1 . . . . . . . . 5739 2 29 . 2 2 4 4 DT H2'' H 1 2.44 . . 1 . . . . . . . . 5739 2 30 . 2 2 4 4 DT H3' H 1 4.79 . . 1 . . . . . . . . 5739 2 31 . 2 2 4 4 DT H4' H 1 4.22 . . 1 . . . . . . . . 5739 2 32 . 2 2 4 4 DT H71 H 1 1.26 . . 1 . . . . . . . . 5739 2 33 . 2 2 4 4 DT H72 H 1 1.26 . . 1 . . . . . . . . 5739 2 34 . 2 2 4 4 DT H73 H 1 1.26 . . 1 . . . . . . . . 5739 2 35 . 2 2 4 4 DT H5' H 1 3.9 . . 1 . . . . . . . . 5739 2 36 . 2 2 4 4 DT H3 H 1 13.65 . . 1 . . . . . . . . 5739 2 37 . 2 2 5 5 DC H6 H 1 7.59 . . 1 . . . . . . . . 5739 2 38 . 2 2 5 5 DC H5 H 1 5.65 . . 1 . . . . . . . . 5739 2 39 . 2 2 5 5 DC H1' H 1 5.8 . . 1 . . . . . . . . 5739 2 40 . 2 2 5 5 DC H2' H 1 2.45 . . 1 . . . . . . . . 5739 2 41 . 2 2 5 5 DC H2'' H 1 2.33 . . 1 . . . . . . . . 5739 2 42 . 2 2 5 5 DC H3' H 1 4.81 . . 1 . . . . . . . . 5739 2 43 . 2 2 5 5 DC H4' H 1 4.4 . . 1 . . . . . . . . 5739 2 44 . 2 2 5 5 DC H5' H 1 3.92 . . 1 . . . . . . . . 5739 2 45 . 2 2 5 5 DC H5'' H 1 3.92 . . 1 . . . . . . . . 5739 2 46 . 2 2 6 6 DA H8 H 1 7.92 . . 1 . . . . . . . . 5739 2 47 . 2 2 6 6 DA H1' H 1 5.48 . . 1 . . . . . . . . 5739 2 48 . 2 2 6 6 DA H2' H 1 2.67 . . 1 . . . . . . . . 5739 2 49 . 2 2 6 6 DA H2'' H 1 2.75 . . 1 . . . . . . . . 5739 2 50 . 2 2 6 6 DA H3' H 1 4.89 . . 1 . . . . . . . . 5739 2 51 . 2 2 6 6 DA H4' H 1 4.29 . . 1 . . . . . . . . 5739 2 52 . 2 2 6 6 DA H5' H 1 4.05 . . 1 . . . . . . . . 5739 2 53 . 2 2 6 6 DA H5'' H 1 4.11 . . 1 . . . . . . . . 5739 2 54 . 2 2 7 7 DA H8 H 1 8.23 . . 1 . . . . . . . . 5739 2 55 . 2 2 7 7 DA H2 H 1 7.76 . . 1 . . . . . . . . 5739 2 56 . 2 2 7 7 DA H1' H 1 6.20 . . 1 . . . . . . . . 5739 2 57 . 2 2 7 7 DA H2' H 1 2.57 . . 1 . . . . . . . . 5739 2 58 . 2 2 7 7 DA H2'' H 1 2.85 . . 1 . . . . . . . . 5739 2 59 . 2 2 7 7 DA H3' H 1 4.8 . . 1 . . . . . . . . 5739 2 60 . 2 2 7 7 DA H4' H 1 4.43 . . 1 . . . . . . . . 5739 2 61 . 2 2 7 7 DA H5' H 1 3.90 . . 1 . . . . . . . . 5739 2 62 . 2 2 7 7 DA H5'' H 1 4.11 . . 1 . . . . . . . . 5739 2 63 . 2 2 8 8 DT H6 H 1 7.08 . . 1 . . . . . . . . 5739 2 64 . 2 2 8 8 DT H1' H 1 5.65 . . 1 . . . . . . . . 5739 2 65 . 2 2 8 8 DT H2' H 1 1.91 . . 1 . . . . . . . . 5739 2 66 . 2 2 8 8 DT H2'' H 1 2.27 . . 1 . . . . . . . . 5739 2 67 . 2 2 8 8 DT H3' H 1 4.81 . . 1 . . . . . . . . 5739 2 68 . 2 2 8 8 DT H4' H 1 4.26 . . 1 . . . . . . . . 5739 2 69 . 2 2 8 8 DT H3 H 1 13.52 . . 1 . . . . . . . . 5739 2 70 . 2 2 8 8 DT H5' H 1 4.11 . . 1 . . . . . . . . 5739 2 71 . 2 2 8 8 DT H71 H 1 1.27 . . 1 . . . . . . . . 5739 2 72 . 2 2 8 8 DT H72 H 1 1.27 . . 1 . . . . . . . . 5739 2 73 . 2 2 8 8 DT H73 H 1 1.27 . . 1 . . . . . . . . 5739 2 74 . 2 2 9 9 DG H8 H 1 7.85 . . 1 . . . . . . . . 5739 2 75 . 2 2 9 9 DG H1' H 1 5.96 . . 1 . . . . . . . . 5739 2 76 . 2 2 9 9 DG H2' H 1 2.56 . . 1 . . . . . . . . 5739 2 77 . 2 2 9 9 DG H2'' H 1 2.67 . . 1 . . . . . . . . 5739 2 78 . 2 2 9 9 DG H3' H 1 4.91 . . 1 . . . . . . . . 5739 2 79 . 2 2 9 9 DG H4' H 1 4.34 . . 1 . . . . . . . . 5739 2 80 . 2 2 9 9 DG H5' H 1 4.11 . . 1 . . . . . . . . 5739 2 81 . 2 2 9 9 DG H5'' H 1 4.09 . . 1 . . . . . . . . 5739 2 82 . 2 2 9 9 DG H1 H 1 12.53 . . 1 . . . . . . . . 5739 2 83 . 2 2 10 10 DT H6 H 1 7.27 . . 1 . . . . . . . . 5739 2 84 . 2 2 10 10 DT H1' H 1 6.15 . . 1 . . . . . . . . 5739 2 85 . 2 2 10 10 DT H2' H 1 2.18 . . 1 . . . . . . . . 5739 2 86 . 2 2 10 10 DT H2'' H 1 2.18 . . 1 . . . . . . . . 5739 2 87 . 2 2 10 10 DT H3' H 1 4.52 . . 1 . . . . . . . . 5739 2 88 . 2 2 10 10 DT H4' H 1 4.35 . . 1 . . . . . . . . 5739 2 89 . 2 2 10 10 DT H71 H 1 1.38 . . 1 . . . . . . . . 5739 2 90 . 2 2 10 10 DT H72 H 1 1.38 . . 1 . . . . . . . . 5739 2 91 . 2 2 10 10 DT H73 H 1 1.38 . . 1 . . . . . . . . 5739 2 92 . 2 2 10 10 DT H5' H 1 4.02 . . 1 . . . . . . . . 5739 2 93 . 2 2 10 10 DT H5'' H 1 3.61 . . 1 . . . . . . . . 5739 2 stop_ save_ ################################### # 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_3 _Assigned_chem_shift_list.Entry_ID 5739 _Assigned_chem_shift_list.ID 3 _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 $chemical_shift_reference _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 . 5739 3 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 . 3 3 1 1 AFN H8A H 1 6.26 . . 1 . . . . . . . . 5739 3 2 . 3 3 1 1 AFN H9 H 1 5.91 . . 1 . . . . . . . . 5739 3 3 . 3 3 1 1 AFN H6A H 1 6.63 . . 1 . . . . . . . . 5739 3 4 . 3 3 1 1 AFN H9A H 1 3.93 . . 1 . . . . . . . . 5739 3 5 . 3 3 1 1 AFN H5B H 1 6.06 . . 1 . . . . . . . . 5739 3 6 . 3 3 1 1 AFN HM1 H 1 3.63 . . 1 . . . . . . . . 5739 3 7 . 3 3 1 1 AFN HM2 H 1 3.63 . . 1 . . . . . . . . 5739 3 8 . 3 3 1 1 AFN HM3 H 1 3.63 . . 1 . . . . . . . . 5739 3 9 . 3 3 1 1 AFN H2A1 H 1 1.59 . . 1 . . . . . . . . 5739 3 10 . 3 3 1 1 AFN H2A2 H 1 2.05 . . 1 . . . . . . . . 5739 3 11 . 3 3 1 1 AFN H31 H 1 2.33 . . 1 . . . . . . . . 5739 3 12 . 3 3 1 1 AFN H32 H 1 2.45 . . 1 . . . . . . . . 5739 3 stop_ save_