################################### # 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 5370 _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 . 5370 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 DC H5 H 1 5.95 0.005 . 1 . . . . . . . . 5370 1 2 . 1 1 1 1 DC H1' H 1 5.98 0.005 . 1 . . . . . . . . 5370 1 3 . 1 1 1 1 DC H2' H 1 2.03 0.005 . 1 . . . . . . . . 5370 1 4 . 1 1 1 1 DC H2'' H 1 2.48 0.005 . 1 . . . . . . . . 5370 1 5 . 1 1 1 1 DC H3' H 1 4.66 0.005 . 1 . . . . . . . . 5370 1 6 . 1 1 1 1 DC H4' H 1 4.09 0.005 . 1 . . . . . . . . 5370 1 7 . 1 1 1 1 DC H41 H 1 7.91 0.005 . 1 . . . . . . . . 5370 1 8 . 1 1 1 1 DC H42 H 1 6.93 0.005 . 1 . . . . . . . . 5370 1 9 . 1 1 1 1 DC H6 H 1 7.72 0.005 . 1 . . . . . . . . 5370 1 10 . 1 1 2 2 DC H5 H 1 5.74 0.005 . 1 . . . . . . . . 5370 1 11 . 1 1 2 2 DC H1' H 1 5.28 0.005 . 1 . . . . . . . . 5370 1 12 . 1 1 2 2 DC H2' H 1 1.83 0.005 . 1 . . . . . . . . 5370 1 13 . 1 1 2 2 DC H2'' H 1 2.13 0.005 . 1 . . . . . . . . 5370 1 14 . 1 1 2 2 DC H3' H 1 4.78 0.005 . 1 . . . . . . . . 5370 1 15 . 1 1 2 2 DC H4' H 1 4.01 0.005 . 1 . . . . . . . . 5370 1 16 . 1 1 2 2 DC H41 H 1 8.73 0.005 . 1 . . . . . . . . 5370 1 17 . 1 1 2 2 DC H42 H 1 6.81 0.005 . 1 . . . . . . . . 5370 1 18 . 1 1 2 2 DC H6 H 1 7.47 0.005 . 1 . . . . . . . . 5370 1 19 . 1 1 3 3 DA H2 H 1 7.41 0.005 . 1 . . . . . . . . 5370 1 20 . 1 1 3 3 DA H1' H 1 5.56 0.005 . 1 . . . . . . . . 5370 1 21 . 1 1 3 3 DA H2' H 1 2.76 0.005 . 1 . . . . . . . . 5370 1 22 . 1 1 3 3 DA H2'' H 1 2.76 0.005 . 1 . . . . . . . . 5370 1 23 . 1 1 3 3 DA H3' H 1 5.01 0.005 . 1 . . . . . . . . 5370 1 24 . 1 1 3 3 DA H4' H 1 4.32 0.005 . 1 . . . . . . . . 5370 1 25 . 1 1 3 3 DA H8 H 1 8.25 0.005 . 1 . . . . . . . . 5370 1 26 . 1 1 4 4 DA H2 H 1 7.31 0.005 . 1 . . . . . . . . 5370 1 27 . 1 1 4 4 DA H1' H 1 5.48 0.005 . 1 . . . . . . . . 5370 1 28 . 1 1 4 4 DA H2' H 1 2.76 0.005 . 1 . . . . . . . . 5370 1 29 . 1 1 4 4 DA H2'' H 1 2.71 0.005 . 1 . . . . . . . . 5370 1 30 . 1 1 4 4 DA H3' H 1 5.05 0.005 . 1 . . . . . . . . 5370 1 31 . 1 1 4 4 DA H4' H 1 4.35 0.005 . 1 . . . . . . . . 5370 1 32 . 1 1 4 4 DA H8 H 1 8.19 0.005 . 1 . . . . . . . . 5370 1 33 . 1 1 5 5 DA H2 H 1 7.66 0.005 . 1 . . . . . . . . 5370 1 34 . 1 1 5 5 DA H1' H 1 5.94 0.005 . 1 . . . . . . . . 5370 1 35 . 1 1 5 5 DA H2' H 1 2.63 0.005 . 1 . . . . . . . . 5370 1 36 . 1 1 5 5 DA H2'' H 1 2.71 0.005 . 1 . . . . . . . . 5370 1 37 . 1 1 5 5 DA H3' H 1 4.98 0.005 . 1 . . . . . . . . 5370 1 38 . 1 1 5 5 DA H4' H 1 4.15 0.005 . 1 . . . . . . . . 5370 1 39 . 1 1 5 5 DA H8 H 1 8.08 0.005 . 1 . . . . . . . . 5370 1 40 . 1 1 6 6 DG H1' H 1 5.11 0.005 . 1 . . . . . . . . 5370 1 41 . 1 1 6 6 DG H2' H 1 1.93 0.005 . 1 . . . . . . . . 5370 1 42 . 1 1 6 6 DG H2'' H 1 2.54 0.005 . 1 . . . . . . . . 5370 1 43 . 1 1 6 6 DG H3' H 1 4.72 0.005 . 1 . . . . . . . . 5370 1 44 . 1 1 6 6 DG H4' H 1 3.28 0.005 . 1 . . . . . . . . 5370 1 45 . 1 1 6 6 DG H1 H 1 12.54 0.005 . 1 . . . . . . . . 5370 1 46 . 1 1 6 6 DG H21 H 1 7.76 0.005 . 1 . . . . . . . . 5370 1 47 . 1 1 6 6 DG H8 H 1 7.13 0.005 . 1 . . . . . . . . 5370 1 48 . 1 1 7 7 DA H2 H 1 8.04 0.005 . 1 . . . . . . . . 5370 1 49 . 1 1 7 7 DA H1' H 1 5.56 0.005 . 1 . . . . . . . . 5370 1 50 . 1 1 7 7 DA H2' H 1 2.06 0.005 . 1 . . . . . . . . 5370 1 51 . 1 1 7 7 DA H2'' H 1 2.63 0.005 . 1 . . . . . . . . 5370 1 52 . 1 1 7 7 DA H3' H 1 4.74 0.005 . 1 . . . . . . . . 5370 1 53 . 1 1 7 7 DA H4' H 1 3.04 0.005 . 1 . . . . . . . . 5370 1 54 . 1 1 7 7 DA H8 H 1 7.62 0.005 . 1 . . . . . . . . 5370 1 55 . 1 1 8 8 DG H1' H 1 5.42 0.005 . 1 . . . . . . . . 5370 1 56 . 1 1 8 8 DG H2' H 1 2.41 0.005 . 1 . . . . . . . . 5370 1 57 . 1 1 8 8 DG H2'' H 1 2.48 0.005 . 1 . . . . . . . . 5370 1 58 . 1 1 8 8 DG H3' H 1 4.90 0.005 . 1 . . . . . . . . 5370 1 59 . 1 1 8 8 DG H4' H 1 4.03 0.005 . 1 . . . . . . . . 5370 1 60 . 1 1 8 8 DG H1 H 1 12.23 0.005 . 1 . . . . . . . . 5370 1 61 . 1 1 8 8 DG H21 H 1 6.58 0.005 . 1 . . . . . . . . 5370 1 62 . 1 1 8 8 DG H8 H 1 7.43 0.005 . 1 . . . . . . . . 5370 1 63 . 1 1 9 9 DA H2 H 1 7.61 0.005 . 1 . . . . . . . . 5370 1 64 . 1 1 9 9 DA H1' H 1 5.40 0.005 . 1 . . . . . . . . 5370 1 65 . 1 1 9 9 DA H2' H 1 2.19 0.005 . 1 . . . . . . . . 5370 1 66 . 1 1 9 9 DA H2'' H 1 2.70 0.005 . 1 . . . . . . . . 5370 1 67 . 1 1 9 9 DA H3' H 1 4.91 0.005 . 1 . . . . . . . . 5370 1 68 . 1 1 9 9 DA H4' H 1 3.82 0.005 . 1 . . . . . . . . 5370 1 69 . 1 1 9 9 DA H8 H 1 7.93 0.005 . 1 . . . . . . . . 5370 1 70 . 1 1 10 10 DA H2 H 1 7.94 0.005 . 1 . . . . . . . . 5370 1 71 . 1 1 10 10 DA H1' H 1 6.04 0.005 . 1 . . . . . . . . 5370 1 72 . 1 1 10 10 DA H2' H 1 2.56 0.005 . 1 . . . . . . . . 5370 1 73 . 1 1 10 10 DA H2'' H 1 2.73 0.005 . 1 . . . . . . . . 5370 1 74 . 1 1 10 10 DA H3' H 1 5.02 0.005 . 1 . . . . . . . . 5370 1 75 . 1 1 10 10 DA H4' H 1 4.27 0.005 . 1 . . . . . . . . 5370 1 76 . 1 1 10 10 DA H8 H 1 7.91 0.005 . 1 . . . . . . . . 5370 1 77 . 1 1 11 11 DG H1' H 1 5.39 0.005 . 1 . . . . . . . . 5370 1 78 . 1 1 11 11 DG H2' H 1 2.03 0.005 . 1 . . . . . . . . 5370 1 79 . 1 1 11 11 DG H2'' H 1 2.15 0.005 . 1 . . . . . . . . 5370 1 80 . 1 1 11 11 DG H3' H 1 4.63 0.005 . 1 . . . . . . . . 5370 1 81 . 1 1 11 11 DG H4' H 1 3.52 0.005 . 1 . . . . . . . . 5370 1 82 . 1 1 11 11 DG H1 H 1 12.57 0.005 . 1 . . . . . . . . 5370 1 83 . 1 1 11 11 DG H21 H 1 8.12 0.005 . 1 . . . . . . . . 5370 1 84 . 1 1 11 11 DG H8 H 1 7.20 0.005 . 1 . . . . . . . . 5370 1 85 . 1 1 12 12 DC H5 H 1 4.91 0.005 . 1 . . . . . . . . 5370 1 86 . 1 1 12 12 DC H1' H 1 4.85 0.005 . 1 . . . . . . . . 5370 1 87 . 1 1 12 12 DC H2' H 1 1.41 0.005 . 1 . . . . . . . . 5370 1 88 . 1 1 12 12 DC H2'' H 1 1.83 0.005 . 1 . . . . . . . . 5370 1 89 . 1 1 12 12 DC H3' H 1 4.62 0.005 . 1 . . . . . . . . 5370 1 90 . 1 1 12 12 DC H4' H 1 3.28 0.005 . 1 . . . . . . . . 5370 1 91 . 1 1 12 12 DC H41 H 1 8.16 0.005 . 1 . . . . . . . . 5370 1 92 . 1 1 12 12 DC H42 H 1 6.11 0.005 . 1 . . . . . . . . 5370 1 93 . 1 1 12 12 DC H6 H 1 6.96 0.005 . 1 . . . . . . . . 5370 1 94 . 1 1 13 13 DG H1' H 1 6.18 0.005 . 1 . . . . . . . . 5370 1 95 . 1 1 13 13 DG H2' H 1 2.36 0.005 . 1 . . . . . . . . 5370 1 96 . 1 1 13 13 DG H2'' H 1 2.64 0.005 . 1 . . . . . . . . 5370 1 97 . 1 1 13 13 DG H3' H 1 4.69 0.005 . 1 . . . . . . . . 5370 1 98 . 1 1 13 13 DG H4' H 1 4.20 0.005 . 1 . . . . . . . . 5370 1 99 . 1 1 13 13 DG H8 H 1 7.87 0.005 . 1 . . . . . . . . 5370 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 5370 _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 . 5370 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 DC H5 H 1 5.89 0.005 . 1 . . . . . . . . 5370 2 2 . 2 2 1 1 DC H1' H 1 5.76 0.005 . 1 . . . . . . . . 5370 2 3 . 2 2 1 1 DC H2' H 1 1.70 0.005 . 1 . . . . . . . . 5370 2 4 . 2 2 1 1 DC H2'' H 1 2.33 0.005 . 1 . . . . . . . . 5370 2 5 . 2 2 1 1 DC H3' H 1 4.67 0.005 . 1 . . . . . . . . 5370 2 6 . 2 2 1 1 DC H4' H 1 4.04 0.005 . 1 . . . . . . . . 5370 2 7 . 2 2 1 1 DC H41 H 1 8.35 0.005 . 1 . . . . . . . . 5370 2 8 . 2 2 1 1 DC H42 H 1 7.02 0.005 . 1 . . . . . . . . 5370 2 9 . 2 2 1 1 DC H6 H 1 7.58 0.005 . 1 . . . . . . . . 5370 2 10 . 2 2 2 2 DG H1' H 1 5.96 0.005 . 1 . . . . . . . . 5370 2 11 . 2 2 2 2 DG H2' H 1 2.68 0.005 . 1 . . . . . . . . 5370 2 12 . 2 2 2 2 DG H2'' H 1 2.79 0.005 . 1 . . . . . . . . 5370 2 13 . 2 2 2 2 DG H3' H 1 4.99 0.005 . 1 . . . . . . . . 5370 2 14 . 2 2 2 2 DG H4' H 1 4.38 0.005 . 1 . . . . . . . . 5370 2 15 . 2 2 2 2 DG H1 H 1 13.28 0.005 . 1 . . . . . . . . 5370 2 16 . 2 2 2 2 DG H21 H 1 7.23 0.005 . 1 . . . . . . . . 5370 2 17 . 2 2 2 2 DG H8 H 1 7.92 0.005 . 1 . . . . . . . . 5370 2 18 . 2 2 3 3 DC H5 H 1 5.39 0.005 . 1 . . . . . . . . 5370 2 19 . 2 2 3 3 DC H1' H 1 6.04 0.005 . 1 . . . . . . . . 5370 2 20 . 2 2 3 3 DC H2' H 1 2.06 0.005 . 1 . . . . . . . . 5370 2 21 . 2 2 3 3 DC H2'' H 1 2.61 0.005 . 1 . . . . . . . . 5370 2 22 . 2 2 3 3 DC H3' H 1 4.67 0.005 . 1 . . . . . . . . 5370 2 23 . 2 2 3 3 DC H4' H 1 4.35 0.005 . 1 . . . . . . . . 5370 2 24 . 2 2 3 3 DC H41 H 1 7.96 0.005 . 1 . . . . . . . . 5370 2 25 . 2 2 3 3 DC H42 H 1 6.42 0.005 . 1 . . . . . . . . 5370 2 26 . 2 2 3 3 DC H6 H 1 7.44 0.005 . 1 . . . . . . . . 5370 2 27 . 2 2 4 4 DT H71 H 1 1.52 0.005 . 1 . . . . . . . . 5370 2 28 . 2 2 4 4 DT H72 H 1 1.52 0.005 . 1 . . . . . . . . 5370 2 29 . 2 2 4 4 DT H73 H 1 1.52 0.005 . 1 . . . . . . . . 5370 2 30 . 2 2 4 4 DT H1' H 1 5.85 0.005 . 1 . . . . . . . . 5370 2 31 . 2 2 4 4 DT H2' H 1 1.78 0.005 . 1 . . . . . . . . 5370 2 32 . 2 2 4 4 DT H2'' H 1 2.50 0.005 . 1 . . . . . . . . 5370 2 33 . 2 2 4 4 DT H3' H 1 4.65 0.005 . 1 . . . . . . . . 5370 2 34 . 2 2 4 4 DT H4' H 1 3.45 0.005 . 1 . . . . . . . . 5370 2 35 . 2 2 4 4 DT H3 H 1 14.53 0.005 . 1 . . . . . . . . 5370 2 36 . 2 2 4 4 DT H6 H 1 7.26 0.005 . 1 . . . . . . . . 5370 2 37 . 2 2 5 5 DT H71 H 1 1.57 0.005 . 1 . . . . . . . . 5370 2 38 . 2 2 5 5 DT H72 H 1 1.57 0.005 . 1 . . . . . . . . 5370 2 39 . 2 2 5 5 DT H73 H 1 1.57 0.005 . 1 . . . . . . . . 5370 2 40 . 2 2 5 5 DT H1' H 1 5.76 0.005 . 1 . . . . . . . . 5370 2 41 . 2 2 5 5 DT H2' H 1 1.91 0.005 . 1 . . . . . . . . 5370 2 42 . 2 2 5 5 DT H2'' H 1 2.49 0.005 . 1 . . . . . . . . 5370 2 43 . 2 2 5 5 DT H3' H 1 4.67 0.005 . 1 . . . . . . . . 5370 2 44 . 2 2 5 5 DT H4' H 1 3.40 0.005 . 1 . . . . . . . . 5370 2 45 . 2 2 5 5 DT H3 H 1 14.47 0.005 . 1 . . . . . . . . 5370 2 46 . 2 2 5 5 DT H6 H 1 7.17 0.005 . 1 . . . . . . . . 5370 2 47 . 2 2 6 6 DC H5 H 1 5.53 0.005 . 1 . . . . . . . . 5370 2 48 . 2 2 6 6 DC H1' H 1 6.17 0.005 . 1 . . . . . . . . 5370 2 49 . 2 2 6 6 DC H2' H 1 2.15 0.005 . 1 . . . . . . . . 5370 2 50 . 2 2 6 6 DC H2'' H 1 2.43 0.005 . 1 . . . . . . . . 5370 2 51 . 2 2 6 6 DC H3' H 1 4.88 0.005 . 1 . . . . . . . . 5370 2 52 . 2 2 6 6 DC H4' H 1 3.99 0.005 . 1 . . . . . . . . 5370 2 53 . 2 2 6 6 DC H41 H 1 8.25 0.005 . 1 . . . . . . . . 5370 2 54 . 2 2 6 6 DC H42 H 1 6.69 0.005 . 1 . . . . . . . . 5370 2 55 . 2 2 6 6 DC H6 H 1 7.53 0.005 . 1 . . . . . . . . 5370 2 56 . 2 2 7 7 DT H71 H 1 1.52 0.005 . 1 . . . . . . . . 5370 2 57 . 2 2 7 7 DT H72 H 1 1.52 0.005 . 1 . . . . . . . . 5370 2 58 . 2 2 7 7 DT H73 H 1 1.52 0.005 . 1 . . . . . . . . 5370 2 59 . 2 2 7 7 DT H1' H 1 5.44 0.005 . 1 . . . . . . . . 5370 2 60 . 2 2 7 7 DT H2' H 1 1.91 0.005 . 1 . . . . . . . . 5370 2 61 . 2 2 7 7 DT H2'' H 1 2.37 0.005 . 1 . . . . . . . . 5370 2 62 . 2 2 7 7 DT H3' H 1 4.70 0.005 . 1 . . . . . . . . 5370 2 63 . 2 2 7 7 DT H4' H 1 3.41 0.005 . 1 . . . . . . . . 5370 2 64 . 2 2 7 7 DT H3 H 1 14.41 0.005 . 1 . . . . . . . . 5370 2 65 . 2 2 7 7 DT H6 H 1 7.13 0.005 . 1 . . . . . . . . 5370 2 66 . 2 2 8 8 DC H5 H 1 5.44 0.005 . 1 . . . . . . . . 5370 2 67 . 2 2 8 8 DC H1' H 1 6.10 0.005 . 1 . . . . . . . . 5370 2 68 . 2 2 8 8 DC H2' H 1 2.15 0.005 . 1 . . . . . . . . 5370 2 69 . 2 2 8 8 DC H2'' H 1 2.45 0.005 . 1 . . . . . . . . 5370 2 70 . 2 2 8 8 DC H3' H 1 4.71 0.005 . 1 . . . . . . . . 5370 2 71 . 2 2 8 8 DC H4' H 1 4.06 0.005 . 1 . . . . . . . . 5370 2 72 . 2 2 8 8 DC H41 H 1 7.86 0.005 . 1 . . . . . . . . 5370 2 73 . 2 2 8 8 DC H42 H 1 6.56 0.005 . 1 . . . . . . . . 5370 2 74 . 2 2 8 8 DC H6 H 1 7.52 0.005 . 1 . . . . . . . . 5370 2 75 . 2 2 9 9 DT H71 H 1 1.48 0.005 . 1 . . . . . . . . 5370 2 76 . 2 2 9 9 DT H72 H 1 1.48 0.005 . 1 . . . . . . . . 5370 2 77 . 2 2 9 9 DT H73 H 1 1.48 0.005 . 1 . . . . . . . . 5370 2 78 . 2 2 9 9 DT H1' H 1 5.68 0.005 . 1 . . . . . . . . 5370 2 79 . 2 2 9 9 DT H2' H 1 1.93 0.005 . 1 . . . . . . . . 5370 2 80 . 2 2 9 9 DT H2'' H 1 2.44 0.005 . 1 . . . . . . . . 5370 2 81 . 2 2 9 9 DT H3' H 1 4.68 0.005 . 1 . . . . . . . . 5370 2 82 . 2 2 9 9 DT H4' H 1 3.04 0.005 . 1 . . . . . . . . 5370 2 83 . 2 2 9 9 DT H3 H 1 14.19 0.005 . 1 . . . . . . . . 5370 2 84 . 2 2 9 9 DT H6 H 1 7.16 0.005 . 1 . . . . . . . . 5370 2 85 . 2 2 10 10 DT H71 H 1 1.70 0.005 . 1 . . . . . . . . 5370 2 86 . 2 2 10 10 DT H72 H 1 1.70 0.005 . 1 . . . . . . . . 5370 2 87 . 2 2 10 10 DT H73 H 1 1.70 0.005 . 1 . . . . . . . . 5370 2 88 . 2 2 10 10 DT H1' H 1 5.56 0.005 . 1 . . . . . . . . 5370 2 89 . 2 2 10 10 DT H2' H 1 1.78 0.005 . 1 . . . . . . . . 5370 2 90 . 2 2 10 10 DT H2'' H 1 2.29 0.005 . 1 . . . . . . . . 5370 2 91 . 2 2 10 10 DT H3' H 1 4.62 0.005 . 1 . . . . . . . . 5370 2 92 . 2 2 10 10 DT H4' H 1 3.08 0.005 . 1 . . . . . . . . 5370 2 93 . 2 2 10 10 DT H3 H 1 13.93 0.005 . 1 . . . . . . . . 5370 2 94 . 2 2 10 10 DT H6 H 1 7.26 0.005 . 1 . . . . . . . . 5370 2 95 . 2 2 11 11 DT H71 H 1 1.69 0.005 . 1 . . . . . . . . 5370 2 96 . 2 2 11 11 DT H72 H 1 1.69 0.005 . 1 . . . . . . . . 5370 2 97 . 2 2 11 11 DT H73 H 1 1.69 0.005 . 1 . . . . . . . . 5370 2 98 . 2 2 11 11 DT H1' H 1 5.63 0.005 . 1 . . . . . . . . 5370 2 99 . 2 2 11 11 DT H2' H 1 1.88 0.005 . 1 . . . . . . . . 5370 2 100 . 2 2 11 11 DT H2'' H 1 2.13 0.005 . 1 . . . . . . . . 5370 2 101 . 2 2 11 11 DT H3' H 1 4.86 0.005 . 1 . . . . . . . . 5370 2 102 . 2 2 11 11 DT H4' H 1 3.94 0.005 . 1 . . . . . . . . 5370 2 103 . 2 2 11 11 DT H3 H 1 14.03 0.005 . 1 . . . . . . . . 5370 2 104 . 2 2 11 11 DT H6 H 1 7.20 0.005 . 1 . . . . . . . . 5370 2 105 . 2 2 12 12 DG H1' H 1 5.55 0.005 . 1 . . . . . . . . 5370 2 106 . 2 2 12 12 DG H2' H 1 2.70 0.005 . 1 . . . . . . . . 5370 2 107 . 2 2 12 12 DG H2'' H 1 2.70 0.005 . 1 . . . . . . . . 5370 2 108 . 2 2 12 12 DG H3' H 1 4.97 0.005 . 1 . . . . . . . . 5370 2 109 . 2 2 12 12 DG H4' H 1 4.33 0.005 . 1 . . . . . . . . 5370 2 110 . 2 2 12 12 DG H1 H 1 12.96 0.005 . 1 . . . . . . . . 5370 2 111 . 2 2 12 12 DG H21 H 1 6.81 0.005 . 1 . . . . . . . . 5370 2 112 . 2 2 12 12 DG H8 H 1 7.90 0.005 . 1 . . . . . . . . 5370 2 113 . 2 2 13 13 DG H1' H 1 6.19 0.005 . 1 . . . . . . . . 5370 2 114 . 2 2 13 13 DG H2' H 1 2.39 0.005 . 1 . . . . . . . . 5370 2 115 . 2 2 13 13 DG H2'' H 1 2.54 0.005 . 1 . . . . . . . . 5370 2 116 . 2 2 13 13 DG H3' H 1 4.65 0.005 . 1 . . . . . . . . 5370 2 117 . 2 2 13 13 DG H4' H 1 4.20 0.005 . 1 . . . . . . . . 5370 2 118 . 2 2 13 13 DG H8 H 1 7.85 0.005 . 1 . . . . . . . . 5370 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 5370 _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 . 5370 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 P11 H5 H 1 7.33 0.005 . 1 . . . . . . . . 5370 3 2 . 3 3 1 1 P11 H31 H 1 4.12 0.005 . 1 . . . . . . . . 5370 3 3 . 3 3 1 1 P11 H32 H 1 4.12 0.005 . 1 . . . . . . . . 5370 3 4 . 3 3 1 1 P11 H33 H 1 4.12 0.005 . 1 . . . . . . . . 5370 3 5 . 3 3 1 1 P11 HN1 H 1 9.65 0.005 . 1 . . . . . . . . 5370 3 6 . 3 3 1 1 P11 H4 H 1 7.21 0.005 . 1 . . . . . . . . 5370 3 7 . 3 3 1 1 P11 H8 H 1 6.77 0.005 . 1 . . . . . . . . 5370 3 8 . 3 3 1 1 P11 H10 H 1 7.77 0.005 . 1 . . . . . . . . 5370 3 9 . 3 3 1 1 P11 H111 H 1 4.03 0.005 . 1 . . . . . . . . 5370 3 10 . 3 3 1 1 P11 H112 H 1 4.03 0.005 . 1 . . . . . . . . 5370 3 11 . 3 3 1 1 P11 H113 H 1 4.03 0.005 . 1 . . . . . . . . 5370 3 12 . 3 3 1 1 P11 HN4 H 1 8.24 0.005 . 1 . . . . . . . . 5370 3 13 . 3 3 1 1 P11 H131 H 1 2.91 0.005 . 1 . . . . . . . . 5370 3 14 . 3 3 1 1 P11 H132 H 1 2.94 0.005 . 1 . . . . . . . . 5370 3 15 . 3 3 1 1 P11 H141 H 1 3.70 0.005 . 1 . . . . . . . . 5370 3 16 . 3 3 1 1 P11 H142 H 1 4.01 0.005 . 1 . . . . . . . . 5370 3 17 . 3 3 1 1 P11 HN6 H 1 9.87 0.005 . 1 . . . . . . . . 5370 3 18 . 3 3 1 1 P11 H19 H 1 7.62 0.005 . 1 . . . . . . . . 5370 3 19 . 3 3 1 1 P11 H171 H 1 4.12 0.005 . 1 . . . . . . . . 5370 3 20 . 3 3 1 1 P11 H172 H 1 4.12 0.005 . 1 . . . . . . . . 5370 3 21 . 3 3 1 1 P11 H173 H 1 4.12 0.005 . 1 . . . . . . . . 5370 3 22 . 3 3 1 1 P11 HN7 H 1 8.35 0.005 . 1 . . . . . . . . 5370 3 23 . 3 3 1 1 P11 H211 H 1 2.56 0.005 . 1 . . . . . . . . 5370 3 24 . 3 3 1 1 P11 H212 H 1 3.04 0.005 . 1 . . . . . . . . 5370 3 25 . 3 3 1 1 P11 H221 H 1 3.61 0.005 . 1 . . . . . . . . 5370 3 26 . 3 3 1 1 P11 H222 H 1 4.13 0.005 . 1 . . . . . . . . 5370 3 27 . 3 3 1 1 P11 H10N H 1 11.14 0.005 . 1 . . . . . . . . 5370 3 28 . 3 3 1 1 P11 H27 H 1 7.73 0.005 . 1 . . . . . . . . 5370 3 29 . 3 3 1 1 P11 H251 H 1 4.14 0.005 . 1 . . . . . . . . 5370 3 30 . 3 3 1 1 P11 H252 H 1 4.14 0.005 . 1 . . . . . . . . 5370 3 31 . 3 3 1 1 P11 H253 H 1 4.14 0.005 . 1 . . . . . . . . 5370 3 32 . 3 3 1 1 P11 H11N H 1 9.26 0.005 . 1 . . . . . . . . 5370 3 33 . 3 3 1 1 P11 H30 H 1 6.46 0.005 . 1 . . . . . . . . 5370 3 34 . 3 3 1 1 P11 H331 H 1 3.94 0.005 . 1 . . . . . . . . 5370 3 35 . 3 3 1 1 P11 H332 H 1 3.94 0.005 . 1 . . . . . . . . 5370 3 36 . 3 3 1 1 P11 H333 H 1 3.94 0.005 . 1 . . . . . . . . 5370 3 37 . 3 3 1 1 P11 H14N H 1 8.08 0.005 . 1 . . . . . . . . 5370 3 38 . 3 3 1 1 P11 H351 H 1 2.42 0.005 . 1 . . . . . . . . 5370 3 39 . 3 3 1 1 P11 H352 H 1 2.65 0.005 . 1 . . . . . . . . 5370 3 40 . 3 3 1 1 P11 H361 H 1 3.43 0.005 . 1 . . . . . . . . 5370 3 41 . 3 3 1 1 P11 H362 H 1 3.53 0.005 . 1 . . . . . . . . 5370 3 42 . 3 3 1 1 P11 H16N H 1 8.66 0.005 . 1 . . . . . . . . 5370 3 43 . 3 3 1 1 P11 H371 H 1 3.12 0.005 . 1 . . . . . . . . 5370 3 44 . 3 3 1 1 P11 H372 H 1 3.38 0.005 . 1 . . . . . . . . 5370 3 45 . 3 3 1 1 P11 H381 H 1 1.94 0.005 . 1 . . . . . . . . 5370 3 46 . 3 3 1 1 P11 H382 H 1 1.94 0.005 . 1 . . . . . . . . 5370 3 47 . 3 3 1 1 P11 H17N H 1 8.66 0.005 . 1 . . . . . . . . 5370 3 48 . 3 3 1 1 P11 H391 H 1 3.12 0.005 . 1 . . . . . . . . 5370 3 49 . 3 3 1 1 P11 H392 H 1 3.18 0.005 . 1 . . . . . . . . 5370 3 50 . 3 3 1 1 P11 H401 H 1 2.90 0.005 . 1 . . . . . . . . 5370 3 51 . 3 3 1 1 P11 H402 H 1 2.90 0.005 . 1 . . . . . . . . 5370 3 52 . 3 3 1 1 P11 H403 H 1 2.90 0.005 . 1 . . . . . . . . 5370 3 53 . 3 3 1 1 P11 H411 H 1 2.90 0.005 . 1 . . . . . . . . 5370 3 54 . 3 3 1 1 P11 H412 H 1 2.90 0.005 . 1 . . . . . . . . 5370 3 55 . 3 3 1 1 P11 H413 H 1 2.90 0.005 . 1 . . . . . . . . 5370 3 stop_ save_