################################### # 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 4647 _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 . 4647 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 DT H1' H 1 5.86 0.01 . 1 . . . . . . . . 4647 1 2 . 1 1 1 1 DT H2' H 1 1.86 0.01 . 1 . . . . . . . . 4647 1 3 . 1 1 1 1 DT H2'' H 1 2.27 0.01 . 1 . . . . . . . . 4647 1 4 . 1 1 1 1 DT H3' H 1 4.62 0.01 . 1 . . . . . . . . 4647 1 5 . 1 1 1 1 DT H4' H 1 4.36 0.01 . 1 . . . . . . . . 4647 1 6 . 1 1 1 1 DT H6 H 1 7.36 0.01 . 1 . . . . . . . . 4647 1 7 . 1 1 1 1 DT H71 H 1 1.57 0.01 . 1 . . . . . . . . 4647 1 8 . 1 1 1 1 DT H72 H 1 1.57 0.01 . 1 . . . . . . . . 4647 1 9 . 1 1 1 1 DT H73 H 1 1.57 0.01 . 1 . . . . . . . . 4647 1 10 . 1 1 2 2 DG H1' H 1 5.92 0.01 . 1 . . . . . . . . 4647 1 11 . 1 1 2 2 DG H2' H 1 2.73 0.01 . 1 . . . . . . . . 4647 1 12 . 1 1 2 2 DG H2'' H 1 2.73 0.01 . 1 . . . . . . . . 4647 1 13 . 1 1 2 2 DG H3' H 1 4.95 0.01 . 1 . . . . . . . . 4647 1 14 . 1 1 2 2 DG H4' H 1 4.36 0.01 . 1 . . . . . . . . 4647 1 15 . 1 1 2 2 DG H8 H 1 8.00 0.01 . 1 . . . . . . . . 4647 1 16 . 1 1 2 2 DG H1 H 1 12.88 0.01 . 1 . . . . . . . . 4647 1 17 . 1 1 3 3 DC H1' H 1 5.97 0.01 . 1 . . . . . . . . 4647 1 18 . 1 1 3 3 DC H2' H 1 2.19 0.01 . 1 . . . . . . . . 4647 1 19 . 1 1 3 3 DC H2'' H 1 2.44 0.01 . 1 . . . . . . . . 4647 1 20 . 1 1 3 3 DC H3' H 1 4.77 0.01 . 1 . . . . . . . . 4647 1 21 . 1 1 3 3 DC H4' H 1 4.23 0.01 . 1 . . . . . . . . 4647 1 22 . 1 1 3 3 DC H6 H 1 7.41 0.01 . 1 . . . . . . . . 4647 1 23 . 1 1 3 3 DC H5 H 1 5.34 0.01 . 1 . . . . . . . . 4647 1 24 . 1 1 3 3 DC H41 H 1 8.22 0.01 . 1 . . . . . . . . 4647 1 25 . 1 1 3 3 DC H42 H 1 6.49 0.01 . 1 . . . . . . . . 4647 1 26 . 1 1 4 4 DC H1' H 1 5.80 0.01 . 1 . . . . . . . . 4647 1 27 . 1 1 4 4 DC H2' H 1 1.87 0.01 . 1 . . . . . . . . 4647 1 28 . 1 1 4 4 DC H2'' H 1 2.25 0.01 . 1 . . . . . . . . 4647 1 29 . 1 1 4 4 DC H3' H 1 4.66 0.01 . 1 . . . . . . . . 4647 1 30 . 1 1 4 4 DC H4' H 1 4.00 0.01 . 1 . . . . . . . . 4647 1 31 . 1 1 4 4 DC H6 H 1 7.38 0.01 . 1 . . . . . . . . 4647 1 32 . 1 1 4 4 DC H5 H 1 5.46 0.01 . 1 . . . . . . . . 4647 1 33 . 1 1 4 4 DC H41 H 1 8.32 0.01 . 1 . . . . . . . . 4647 1 34 . 1 1 4 4 DC H42 H 1 6.81 0.01 . 1 . . . . . . . . 4647 1 35 . 1 1 5 5 DC H1' H 1 5.66 0.01 . 1 . . . . . . . . 4647 1 36 . 1 1 5 5 DC H2' H 1 1.21 0.01 . 1 . . . . . . . . 4647 1 37 . 1 1 5 5 DC H2'' H 1 1.60 0.01 . 1 . . . . . . . . 4647 1 38 . 1 1 5 5 DC H3' H 1 4.44 0.01 . 1 . . . . . . . . 4647 1 39 . 1 1 5 5 DC H4' H 1 3.80 0.01 . 1 . . . . . . . . 4647 1 40 . 1 1 5 5 DC H6 H 1 7.06 0.01 . 1 . . . . . . . . 4647 1 41 . 1 1 5 5 DC H5 H 1 5.37 0.01 . 1 . . . . . . . . 4647 1 42 . 1 1 5 5 DC H41 H 1 8.38 0.01 . 1 . . . . . . . . 4647 1 43 . 1 1 5 5 DC H42 H 1 7.02 0.01 . 1 . . . . . . . . 4647 1 44 . 1 1 6 6 DT H1' H 1 5.10 0.01 . 1 . . . . . . . . 4647 1 45 . 1 1 6 6 DT H2' H 1 1.72 0.01 . 1 . . . . . . . . 4647 1 46 . 1 1 6 6 DT H2'' H 1 1.99 0.01 . 1 . . . . . . . . 4647 1 47 . 1 1 6 6 DT H3' H 1 4.59 0.01 . 1 . . . . . . . . 4647 1 48 . 1 1 6 6 DT H4' H 1 3.85 0.01 . 1 . . . . . . . . 4647 1 49 . 1 1 6 6 DT H6 H 1 6.08 0.01 . 1 . . . . . . . . 4647 1 50 . 1 1 6 6 DT H71 H 1 0.44 0.01 . 1 . . . . . . . . 4647 1 51 . 1 1 6 6 DT H72 H 1 0.44 0.01 . 1 . . . . . . . . 4647 1 52 . 1 1 6 6 DT H73 H 1 0.44 0.01 . 1 . . . . . . . . 4647 1 53 . 1 1 6 6 DT H3 H 1 11.63 0.01 . 1 . . . . . . . . 4647 1 54 . 1 1 7 7 DT H1' H 1 5.19 0.01 . 1 . . . . . . . . 4647 1 55 . 1 1 7 7 DT H2' H 1 2.13 0.01 . 1 . . . . . . . . 4647 1 56 . 1 1 7 7 DT H2'' H 1 2.25 0.01 . 1 . . . . . . . . 4647 1 57 . 1 1 7 7 DT H3' H 1 4.60 0.01 . 1 . . . . . . . . 4647 1 58 . 1 1 7 7 DT H4' H 1 3.93 0.01 . 1 . . . . . . . . 4647 1 59 . 1 1 7 7 DT H6 H 1 7.45 0.01 . 1 . . . . . . . . 4647 1 60 . 1 1 7 7 DT H71 H 1 1.95 0.01 . 1 . . . . . . . . 4647 1 61 . 1 1 7 7 DT H72 H 1 1.95 0.01 . 1 . . . . . . . . 4647 1 62 . 1 1 7 7 DT H73 H 1 1.95 0.01 . 1 . . . . . . . . 4647 1 63 . 1 1 7 7 DT H3 H 1 12.82 0.01 . 1 . . . . . . . . 4647 1 64 . 1 1 8 8 DG H1' H 1 5.31 0.01 . 1 . . . . . . . . 4647 1 65 . 1 1 8 8 DG H2' H 1 2.71 0.01 . 1 . . . . . . . . 4647 1 66 . 1 1 8 8 DG H2'' H 1 2.71 0.01 . 1 . . . . . . . . 4647 1 67 . 1 1 8 8 DG H3' H 1 4.95 0.01 . 1 . . . . . . . . 4647 1 68 . 1 1 8 8 DG H4' H 1 4.30 0.01 . 1 . . . . . . . . 4647 1 69 . 1 1 8 8 DG H8 H 1 7.90 0.01 . 1 . . . . . . . . 4647 1 70 . 1 1 8 8 DG H1 H 1 12.57 0.01 . 1 . . . . . . . . 4647 1 71 . 1 1 9 9 DA H1' H 1 6.16 0.01 . 1 . . . . . . . . 4647 1 72 . 1 1 9 9 DA H2' H 1 2.68 0.01 . 1 . . . . . . . . 4647 1 73 . 1 1 9 9 DA H2'' H 1 2.81 0.01 . 1 . . . . . . . . 4647 1 74 . 1 1 9 9 DA H3' H 1 4.96 0.01 . 1 . . . . . . . . 4647 1 75 . 1 1 9 9 DA H4' H 1 4.40 0.01 . 1 . . . . . . . . 4647 1 76 . 1 1 9 9 DA H8 H 1 8.16 0.01 . 1 . . . . . . . . 4647 1 77 . 1 1 9 9 DA H2 H 1 7.77 0.01 . 1 . . . . . . . . 4647 1 78 . 1 1 10 10 DC H1' H 1 5.73 0.01 . 1 . . . . . . . . 4647 1 79 . 1 1 10 10 DC H2' H 1 1.81 0.01 . 1 . . . . . . . . 4647 1 80 . 1 1 10 10 DC H2'' H 1 2.29 0.01 . 1 . . . . . . . . 4647 1 81 . 1 1 10 10 DC H3' H 1 4.60 0.01 . 1 . . . . . . . . 4647 1 82 . 1 1 10 10 DC H4' H 1 4.24 0.01 . 1 . . . . . . . . 4647 1 83 . 1 1 10 10 DC H6 H 1 7.22 0.01 . 1 . . . . . . . . 4647 1 84 . 1 1 10 10 DC H5 H 1 5.19 0.01 . 1 . . . . . . . . 4647 1 85 . 1 1 10 10 DC H41 H 1 8.06 0.01 . 1 . . . . . . . . 4647 1 86 . 1 1 10 10 DC H42 H 1 6.75 0.01 . 1 . . . . . . . . 4647 1 87 . 1 1 11 11 DT H1' H 1 5.86 0.01 . 1 . . . . . . . . 4647 1 88 . 1 1 11 11 DT H2' H 1 1.97 0.01 . 1 . . . . . . . . 4647 1 89 . 1 1 11 11 DT H2'' H 1 2.28 0.01 . 1 . . . . . . . . 4647 1 90 . 1 1 11 11 DT H3' H 1 4.76 0.01 . 1 . . . . . . . . 4647 1 91 . 1 1 11 11 DT H4' H 1 4.02 0.01 . 1 . . . . . . . . 4647 1 92 . 1 1 11 11 DT H6 H 1 7.29 0.01 . 1 . . . . . . . . 4647 1 93 . 1 1 11 11 DT H71 H 1 1.58 0.01 . 1 . . . . . . . . 4647 1 94 . 1 1 11 11 DT H72 H 1 1.58 0.01 . 1 . . . . . . . . 4647 1 95 . 1 1 11 11 DT H73 H 1 1.58 0.01 . 1 . . . . . . . . 4647 1 96 . 1 1 12 12 DA H1' H 1 6.25 0.01 . 1 . . . . . . . . 4647 1 97 . 1 1 12 12 DA H2' H 1 2.63 0.01 . 1 . . . . . . . . 4647 1 98 . 1 1 12 12 DA H2'' H 1 2.40 0.01 . 1 . . . . . . . . 4647 1 99 . 1 1 12 12 DA H3' H 1 4.65 0.01 . 1 . . . . . . . . 4647 1 100 . 1 1 12 12 DA H4' H 1 4.13 0.01 . 1 . . . . . . . . 4647 1 101 . 1 1 12 12 DA H8 H 1 8.20 0.01 . 1 . . . . . . . . 4647 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 4647 _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 . 4647 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 DT H1' H 1 5.71 0.01 . 1 . . . . . . . . 4647 2 2 . 2 2 1 1 DT H2' H 1 1.62 0.01 . 1 . . . . . . . . 4647 2 3 . 2 2 1 1 DT H2'' H 1 2.10 0.01 . 1 . . . . . . . . 4647 2 4 . 2 2 1 1 DT H3' H 1 4.56 0.01 . 1 . . . . . . . . 4647 2 5 . 2 2 1 1 DT H4' H 1 3.93 0.01 . 1 . . . . . . . . 4647 2 6 . 2 2 1 1 DT H6 H 1 7.24 0.01 . 1 . . . . . . . . 4647 2 7 . 2 2 1 1 DT H71 H 1 1.51 0.01 . 1 . . . . . . . . 4647 2 8 . 2 2 1 1 DT H72 H 1 1.51 0.01 . 1 . . . . . . . . 4647 2 9 . 2 2 1 1 DT H73 H 1 1.51 0.01 . 1 . . . . . . . . 4647 2 10 . 2 2 2 2 DA H1' H 1 6.00 0.01 . 1 . . . . . . . . 4647 2 11 . 2 2 2 2 DA H2' H 1 2.82 0.01 . 1 . . . . . . . . 4647 2 12 . 2 2 2 2 DA H2'' H 1 2.89 0.01 . 1 . . . . . . . . 4647 2 13 . 2 2 2 2 DA H3' H 1 4.97 0.01 . 1 . . . . . . . . 4647 2 14 . 2 2 2 2 DA H4' H 1 4.35 0.01 . 1 . . . . . . . . 4647 2 15 . 2 2 2 2 DA H8 H 1 8.29 0.01 . 1 . . . . . . . . 4647 2 16 . 2 2 3 3 DG H1' H 1 5.85 0.01 . 1 . . . . . . . . 4647 2 17 . 2 2 3 3 DG H2' H 1 2.45 0.01 . 1 . . . . . . . . 4647 2 18 . 2 2 3 3 DG H2'' H 1 2.65 0.01 . 1 . . . . . . . . 4647 2 19 . 2 2 3 3 DG H3' H 1 4.82 0.01 . 1 . . . . . . . . 4647 2 20 . 2 2 3 3 DG H4' H 1 4.36 0.01 . 1 . . . . . . . . 4647 2 21 . 2 2 3 3 DG H8 H 1 7.64 0.01 . 1 . . . . . . . . 4647 2 22 . 2 2 3 3 DG H1 H 1 12.66 0.01 . 1 . . . . . . . . 4647 2 23 . 2 2 4 4 DT H1' H 1 5.89 0.01 . 1 . . . . . . . . 4647 2 24 . 2 2 4 4 DT H2' H 1 1.81 0.01 . 1 . . . . . . . . 4647 2 25 . 2 2 4 4 DT H2'' H 1 2.18 0.01 . 1 . . . . . . . . 4647 2 26 . 2 2 4 4 DT H3' H 1 4.72 0.01 . 1 . . . . . . . . 4647 2 27 . 2 2 4 4 DT H4' H 1 4.09 0.01 . 1 . . . . . . . . 4647 2 28 . 2 2 4 4 DT H6 H 1 7.14 0.01 . 1 . . . . . . . . 4647 2 29 . 2 2 4 4 DT H71 H 1 1.16 0.01 . 1 . . . . . . . . 4647 2 30 . 2 2 4 4 DT H72 H 1 1.16 0.01 . 1 . . . . . . . . 4647 2 31 . 2 2 4 4 DT H73 H 1 1.16 0.01 . 1 . . . . . . . . 4647 2 32 . 2 2 4 4 DT H3 H 1 13.62 0.01 . 1 . . . . . . . . 4647 2 33 . 2 2 5 5 DC H1' H 1 4.80 0.01 . 1 . . . . . . . . 4647 2 34 . 2 2 5 5 DC H2' H 1 1.30 0.01 . 1 . . . . . . . . 4647 2 35 . 2 2 5 5 DC H2'' H 1 1.34 0.01 . 1 . . . . . . . . 4647 2 36 . 2 2 5 5 DC H3' H 1 4.51 0.01 . 1 . . . . . . . . 4647 2 37 . 2 2 5 5 DC H4' H 1 3.81 0.01 . 1 . . . . . . . . 4647 2 38 . 2 2 5 5 DC H6 H 1 7.09 0.01 . 1 . . . . . . . . 4647 2 39 . 2 2 5 5 DC H5 H 1 5.40 0.01 . 1 . . . . . . . . 4647 2 40 . 2 2 5 5 DC H41 H 1 8.28 0.01 . 1 . . . . . . . . 4647 2 41 . 2 2 5 5 DC H42 H 1 6.82 0.01 . 1 . . . . . . . . 4647 2 42 . 2 2 6 6 DA H1' H 1 5.87 0.01 . 1 . . . . . . . . 4647 2 43 . 2 2 6 6 DA H2' H 1 2.99 0.01 . 1 . . . . . . . . 4647 2 44 . 2 2 6 6 DA H2'' H 1 2.81 0.01 . 1 . . . . . . . . 4647 2 45 . 2 2 6 6 DA H3' H 1 5.13 0.01 . 1 . . . . . . . . 4647 2 46 . 2 2 6 6 DA H4' H 1 4.31 0.01 . 1 . . . . . . . . 4647 2 47 . 2 2 6 6 DA H8 H 1 7.81 0.01 . 1 . . . . . . . . 4647 2 48 . 2 2 6 6 DA H2 H 1 6.74 0.01 . 1 . . . . . . . . 4647 2 49 . 2 2 6 6 DA H61 H 1 7.40 0.01 . 1 . . . . . . . . 4647 2 50 . 2 2 7 7 DA H1' H 1 5.99 0.01 . 1 . . . . . . . . 4647 2 51 . 2 2 7 7 DA H2' H 1 2.83 0.01 . 1 . . . . . . . . 4647 2 52 . 2 2 7 7 DA H2'' H 1 2.87 0.01 . 1 . . . . . . . . 4647 2 53 . 2 2 7 7 DA H3' H 1 5.09 0.01 . 1 . . . . . . . . 4647 2 54 . 2 2 7 7 DA H4' H 1 4.43 0.01 . 1 . . . . . . . . 4647 2 55 . 2 2 7 7 DA H8 H 1 8.58 0.01 . 1 . . . . . . . . 4647 2 56 . 2 2 7 7 DA H2 H 1 7.69 0.01 . 1 . . . . . . . . 4647 2 57 . 2 2 7 7 DA H61 H 1 6.67 0.01 . 1 . . . . . . . . 4647 2 58 . 2 2 7 7 DA H62 H 1 7.37 0.01 . 1 . . . . . . . . 4647 2 59 . 2 2 8 8 DG H1' H 1 5.19 0.01 . 1 . . . . . . . . 4647 2 60 . 2 2 8 8 DG H2' H 1 2.58 0.01 . 1 . . . . . . . . 4647 2 61 . 2 2 8 8 DG H2'' H 1 2.66 0.01 . 1 . . . . . . . . 4647 2 62 . 2 2 8 8 DG H3' H 1 4.95 0.01 . 1 . . . . . . . . 4647 2 63 . 2 2 8 8 DG H4' H 1 4.25 0.01 . 1 . . . . . . . . 4647 2 64 . 2 2 8 8 DG H8 H 1 7.84 0.01 . 1 . . . . . . . . 4647 2 65 . 2 2 8 8 DG H1 H 1 12.90 0.01 . 1 . . . . . . . . 4647 2 66 . 2 2 9 9 DG H1' H 1 5.76 0.01 . 1 . . . . . . . . 4647 2 67 . 2 2 9 9 DG H2' H 1 2.63 0.01 . 1 . . . . . . . . 4647 2 68 . 2 2 9 9 DG H2'' H 1 2.73 0.01 . 1 . . . . . . . . 4647 2 69 . 2 2 9 9 DG H3' H 1 4.99 0.01 . 1 . . . . . . . . 4647 2 70 . 2 2 9 9 DG H4' H 1 4.36 0.01 . 1 . . . . . . . . 4647 2 71 . 2 2 9 9 DG H8 H 1 7.80 0.01 . 1 . . . . . . . . 4647 2 72 . 2 2 9 9 DG H1 H 1 13.02 0.01 . 1 . . . . . . . . 4647 2 73 . 2 2 10 10 DG H1' H 1 5.83 0.01 . 1 . . . . . . . . 4647 2 74 . 2 2 10 10 DG H2' H 1 2.46 0.01 . 1 . . . . . . . . 4647 2 75 . 2 2 10 10 DG H2'' H 1 2.63 0.01 . 1 . . . . . . . . 4647 2 76 . 2 2 10 10 DG H3' H 1 4.92 0.01 . 1 . . . . . . . . 4647 2 77 . 2 2 10 10 DG H4' H 1 4.31 0.01 . 1 . . . . . . . . 4647 2 78 . 2 2 10 10 DG H8 H 1 7.69 0.01 . 1 . . . . . . . . 4647 2 79 . 2 2 10 10 DG H1 H 1 12.98 0.01 . 1 . . . . . . . . 4647 2 80 . 2 2 11 11 DC H1' H 1 5.68 0.01 . 1 . . . . . . . . 4647 2 81 . 2 2 11 11 DC H2' H 1 1.88 0.01 . 1 . . . . . . . . 4647 2 82 . 2 2 11 11 DC H2'' H 1 2.24 0.01 . 1 . . . . . . . . 4647 2 83 . 2 2 11 11 DC H3' H 1 4.73 0.01 . 1 . . . . . . . . 4647 2 84 . 2 2 11 11 DC H4' H 1 4.05 0.01 . 1 . . . . . . . . 4647 2 85 . 2 2 11 11 DC H6 H 1 7.26 0.01 . 1 . . . . . . . . 4647 2 86 . 2 2 11 11 DC H5 H 1 5.35 0.01 . 1 . . . . . . . . 4647 2 87 . 2 2 11 11 DC H41 H 1 8.35 0.01 . 1 . . . . . . . . 4647 2 88 . 2 2 11 11 DC H42 H 1 6.64 0.01 . 1 . . . . . . . . 4647 2 89 . 2 2 12 12 DA H1' H 1 6.28 0.01 . 1 . . . . . . . . 4647 2 90 . 2 2 12 12 DA H2' H 1 2.61 0.01 . 1 . . . . . . . . 4647 2 91 . 2 2 12 12 DA H2'' H 1 2.40 0.01 . 1 . . . . . . . . 4647 2 92 . 2 2 12 12 DA H3' H 1 4.64 0.01 . 1 . . . . . . . . 4647 2 93 . 2 2 12 12 DA H4' H 1 4.14 0.01 . 1 . . . . . . . . 4647 2 94 . 2 2 12 12 DA H8 H 1 8.19 0.01 . 1 . . . . . . . . 4647 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 4647 _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 . 4647 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 BAP H1 H 1 7.37 0.01 . 1 . . . . . . . . 4647 3 2 . 3 3 1 1 BAP H2 H 1 7.43 0.01 . 1 . . . . . . . . 4647 3 3 . 3 3 1 1 BAP H3 H 1 7.44 0.01 . 1 . . . . . . . . 4647 3 4 . 3 3 1 1 BAP H4 H 1 7.53 0.01 . 1 . . . . . . . . 4647 3 5 . 3 3 1 1 BAP H5 H 1 7.82 0.01 . 1 . . . . . . . . 4647 3 6 . 3 3 1 1 BAP H6 H 1 8.19 0.01 . 1 . . . . . . . . 4647 3 7 . 3 3 1 1 BAP H7 H 1 5.24 0.01 . 1 . . . . . . . . 4647 3 8 . 3 3 1 1 BAP H8 H 1 3.98 0.01 . 1 . . . . . . . . 4647 3 9 . 3 3 1 1 BAP H9 H 1 4.83 0.01 . 1 . . . . . . . . 4647 3 10 . 3 3 1 1 BAP H101 H 1 5.66 0.01 . 1 . . . . . . . . 4647 3 11 . 3 3 1 1 BAP H102 H 1 5.66 0.01 . 1 . . . . . . . . 4647 3 12 . 3 3 1 1 BAP H11 H 1 6.30 0.01 . 1 . . . . . . . . 4647 3 13 . 3 3 1 1 BAP H12 H 1 6.91 0.01 . 1 . . . . . . . . 4647 3 stop_ save_