################################### # 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_shift1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift1 _Assigned_chem_shift_list.Entry_ID 4749 _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 . 4749 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 H8 H 1 8.00 0.01 . 1 . . . . . . . . 4749 1 2 . 1 1 1 1 DG H1' H 1 6.02 0.01 . 1 . . . . . . . . 4749 1 3 . 1 1 1 1 DG H2' H 1 2.70 0.01 . 1 . . . . . . . . 4749 1 4 . 1 1 1 1 DG H2'' H 1 2.80 0.01 . 1 . . . . . . . . 4749 1 5 . 1 1 1 1 DG H3' H 1 4.88 0.01 . 1 . . . . . . . . 4749 1 6 . 1 1 1 1 DG H4' H 1 4.31 0.01 . 1 . . . . . . . . 4749 1 7 . 1 1 1 1 DG H5' H 1 3.78 0.01 . 2 . . . . . . . . 4749 1 8 . 1 1 1 1 DG H5'' H 1 3.78 0.01 . 2 . . . . . . . . 4749 1 9 . 1 1 2 2 DC H41 H 1 8.35 0.01 . 2 . . . . . . . . 4749 1 10 . 1 1 2 2 DC H42 H 1 6.65 0.01 . 2 . . . . . . . . 4749 1 11 . 1 1 2 2 DC H5 H 1 5.40 0.01 . 1 . . . . . . . . 4749 1 12 . 1 1 2 2 DC H6 H 1 7.57 0.01 . 1 . . . . . . . . 4749 1 13 . 1 1 2 2 DC H1' H 1 6.13 0.01 . 1 . . . . . . . . 4749 1 14 . 1 1 2 2 DC H2' H 1 2.19 0.01 . 1 . . . . . . . . 4749 1 15 . 1 1 2 2 DC H2'' H 1 2.58 0.01 . 1 . . . . . . . . 4749 1 16 . 1 1 2 2 DC H3' H 1 4.87 0.01 . 1 . . . . . . . . 4749 1 17 . 1 1 2 2 DC H4' H 1 4.31 0.01 . 1 . . . . . . . . 4749 1 18 . 1 1 2 2 DC H5' H 1 4.26 0.01 . 2 . . . . . . . . 4749 1 19 . 1 1 2 2 DC H5'' H 1 4.15 0.01 . 2 . . . . . . . . 4749 1 20 . 1 1 3 3 DT H3 H 1 14.07 0.01 . 1 . . . . . . . . 4749 1 21 . 1 1 3 3 DT H6 H 1 7.42 0.01 . 1 . . . . . . . . 4749 1 22 . 1 1 3 3 DT H71 H 1 1.71 0.01 . 1 . . . . . . . . 4749 1 23 . 1 1 3 3 DT H72 H 1 1.71 0.01 . 1 . . . . . . . . 4749 1 24 . 1 1 3 3 DT H73 H 1 1.71 0.01 . 1 . . . . . . . . 4749 1 25 . 1 1 3 3 DT H1' H 1 5.87 0.01 . 1 . . . . . . . . 4749 1 26 . 1 1 3 3 DT H2' H 1 2.18 0.01 . 1 . . . . . . . . 4749 1 27 . 1 1 3 3 DT H2'' H 1 2.53 0.01 . 1 . . . . . . . . 4749 1 28 . 1 1 3 3 DT H3' H 1 4.94 0.01 . 1 . . . . . . . . 4749 1 29 . 1 1 3 3 DT H4' H 1 4.21 0.01 . 1 . . . . . . . . 4749 1 30 . 1 1 3 3 DT H5' H 1 4.19 0.01 . 1 . . . . . . . . 4749 1 31 . 1 1 4 4 DG H1 H 1 12.95 0.01 . 1 . . . . . . . . 4749 1 32 . 1 1 4 4 DG H8 H 1 7.97 0.01 . 1 . . . . . . . . 4749 1 33 . 1 1 4 4 DG H1' H 1 6.01 0.01 . 1 . . . . . . . . 4749 1 34 . 1 1 4 4 DG H2' H 1 2.69 0.01 . 1 . . . . . . . . 4749 1 35 . 1 1 4 4 DG H2'' H 1 2.81 0.01 . 1 . . . . . . . . 4749 1 36 . 1 1 4 4 DG H3' H 1 5.05 0.01 . 1 . . . . . . . . 4749 1 37 . 1 1 4 4 DG H4' H 1 4.47 0.01 . 1 . . . . . . . . 4749 1 38 . 1 1 5 5 DC H41 H 1 8.39 0.01 . 2 . . . . . . . . 4749 1 39 . 1 1 5 5 DC H42 H 1 6.67 0.01 . 2 . . . . . . . . 4749 1 40 . 1 1 5 5 DC H5 H 1 5.46 0.01 . 1 . . . . . . . . 4749 1 41 . 1 1 5 5 DC H6 H 1 7.52 0.01 . 1 . . . . . . . . 4749 1 42 . 1 1 5 5 DC H1' H 1 6.10 0.01 . 1 . . . . . . . . 4749 1 43 . 1 1 5 5 DC H2' H 1 2.24 0.01 . 1 . . . . . . . . 4749 1 44 . 1 1 5 5 DC H2'' H 1 2.47 0.01 . 1 . . . . . . . . 4749 1 45 . 1 1 5 5 DC H3' H 1 4.87 0.01 . 1 . . . . . . . . 4749 1 46 . 1 1 5 5 DC H4' H 1 4.28 0.01 . 1 . . . . . . . . 4749 1 47 . 1 1 5 5 DC H5' H 1 4.23 0.01 . 1 . . . . . . . . 4749 1 48 . 1 1 5 5 DC H5'' H 1 4.19 0.01 . 1 . . . . . . . . 4749 1 49 . 1 1 6 6 DC H41 H 1 8.23 0.01 . 2 . . . . . . . . 4749 1 50 . 1 1 6 6 DC H42 H 1 6.54 0.01 . 2 . . . . . . . . 4749 1 51 . 1 1 6 6 DC H5 H 1 5.45 0.01 . 1 . . . . . . . . 4749 1 52 . 1 1 6 6 DC H6 H 1 7.49 0.01 . 1 . . . . . . . . 4749 1 53 . 1 1 6 6 DC H1' H 1 5.54 0.01 . 1 . . . . . . . . 4749 1 54 . 1 1 6 6 DC H2' H 1 1.92 0.01 . 1 . . . . . . . . 4749 1 55 . 1 1 6 6 DC H2'' H 1 2.35 0.01 . 1 . . . . . . . . 4749 1 56 . 1 1 6 6 DC H3' H 1 4.85 0.01 . 1 . . . . . . . . 4749 1 57 . 1 1 6 6 DC H4' H 1 4.24 0.01 . 1 . . . . . . . . 4749 1 58 . 1 1 7 7 DA H2 H 1 7.75 0.01 . 1 . . . . . . . . 4749 1 59 . 1 1 7 7 DA H8 H 1 8.35 0.01 . 1 . . . . . . . . 4749 1 60 . 1 1 7 7 DA H1' H 1 6.28 0.01 . 1 . . . . . . . . 4749 1 61 . 1 1 7 7 DA H2' H 1 2.77 0.01 . 1 . . . . . . . . 4749 1 62 . 1 1 7 7 DA H2'' H 1 2.94 0.01 . 1 . . . . . . . . 4749 1 63 . 1 1 7 7 DA H3' H 1 5.06 0.01 . 1 . . . . . . . . 4749 1 64 . 1 1 7 7 DA H4' H 1 4.46 0.01 . 1 . . . . . . . . 4749 1 65 . 1 1 7 7 DA H5' H 1 4.20 0.01 . 2 . . . . . . . . 4749 1 66 . 1 1 7 7 DA H5'' H 1 4.15 0.01 . 2 . . . . . . . . 4749 1 67 . 1 1 8 8 DC H41 H 1 8.14 0.01 . 2 . . . . . . . . 4749 1 68 . 1 1 8 8 DC H42 H 1 6.58 0.01 . 2 . . . . . . . . 4749 1 69 . 1 1 8 8 DC H5 H 1 5.36 0.01 . 1 . . . . . . . . 4749 1 70 . 1 1 8 8 DC H6 H 1 7.36 0.01 . 1 . . . . . . . . 4749 1 71 . 1 1 8 8 DC H1' H 1 5.88 0.01 . 1 . . . . . . . . 4749 1 72 . 1 1 8 8 DC H2' H 1 2.04 0.01 . 1 . . . . . . . . 4749 1 73 . 1 1 8 8 DC H2'' H 1 2.42 0.01 . 1 . . . . . . . . 4749 1 74 . 1 1 8 8 DC H3' H 1 4.82 0.01 . 1 . . . . . . . . 4749 1 75 . 1 1 8 8 DC H4' H 1 4.32 0.01 . 1 . . . . . . . . 4749 1 76 . 1 1 8 8 DC H5' H 1 4.22 0.01 . 1 . . . . . . . . 4749 1 77 . 1 1 8 8 DC H5'' H 1 4.11 0.01 . 1 . . . . . . . . 4749 1 78 . 1 1 9 9 DC H41 H 1 8.63 0.01 . 2 . . . . . . . . 4749 1 79 . 1 1 9 9 DC H42 H 1 6.97 0.01 . 2 . . . . . . . . 4749 1 80 . 1 1 9 9 DC H5 H 1 5.65 0.01 . 1 . . . . . . . . 4749 1 81 . 1 1 9 9 DC H6 H 1 7.48 0.01 . 1 . . . . . . . . 4749 1 82 . 1 1 9 9 DC H1' H 1 5.74 0.01 . 1 . . . . . . . . 4749 1 83 . 1 1 9 9 DC H2' H 1 2.00 0.01 . 1 . . . . . . . . 4749 1 84 . 1 1 9 9 DC H2'' H 1 2.38 0.01 . 1 . . . . . . . . 4749 1 85 . 1 1 9 9 DC H3' H 1 4.86 0.01 . 1 . . . . . . . . 4749 1 86 . 1 1 9 9 DC H4' H 1 4.15 0.01 . 1 . . . . . . . . 4749 1 87 . 1 1 10 10 DG H8 H 1 7.98 0.01 . 1 . . . . . . . . 4749 1 88 . 1 1 10 10 DG H1' H 1 6.22 0.01 . 1 . . . . . . . . 4749 1 89 . 1 1 10 10 DG H2' H 1 2.67 0.01 . 1 . . . . . . . . 4749 1 90 . 1 1 10 10 DG H2'' H 1 2.44 0.01 . 1 . . . . . . . . 4749 1 91 . 1 1 10 10 DG H3' H 1 4.73 0.01 . 1 . . . . . . . . 4749 1 92 . 1 1 10 10 DG H4' H 1 4.39 0.01 . 1 . . . . . . . . 4749 1 93 . 1 1 10 10 DG H5' H 1 4.14 0.01 . 2 . . . . . . . . 4749 1 94 . 1 1 10 10 DG H5'' H 1 4.09 0.01 . 2 . . . . . . . . 4749 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_shift2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift2 _Assigned_chem_shift_list.Entry_ID 4749 _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 . 4749 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 5.93 0.01 . 1 . . . . . . . . 4749 2 2 . 2 2 1 1 DC H6 H 1 7.65 0.01 . 1 . . . . . . . . 4749 2 3 . 2 2 1 1 DC H1' H 1 5.81 0.01 . 1 . . . . . . . . 4749 2 4 . 2 2 1 1 DC H2' H 1 1.92 0.01 . 1 . . . . . . . . 4749 2 5 . 2 2 1 1 DC H2'' H 1 2.44 0.01 . 1 . . . . . . . . 4749 2 6 . 2 2 1 1 DC H3' H 1 4.73 0.01 . 1 . . . . . . . . 4749 2 7 . 2 2 1 1 DC H4' H 1 4.10 0.01 . 1 . . . . . . . . 4749 2 8 . 2 2 1 1 DC H5' H 1 3.76 0.01 . 2 . . . . . . . . 4749 2 9 . 2 2 2 2 DG H1 H 1 13.17 0.01 . 1 . . . . . . . . 4749 2 10 . 2 2 2 2 DG H8 H 1 7.96 0.01 . 1 . . . . . . . . 4749 2 11 . 2 2 2 2 DG H1' H 1 5.69 0.01 . 1 . . . . . . . . 4749 2 12 . 2 2 2 2 DG H2' H 1 2.74 0.01 . 1 . . . . . . . . 4749 2 13 . 2 2 2 2 DG H2'' H 1 2.81 0.01 . 1 . . . . . . . . 4749 2 14 . 2 2 2 2 DG H3' H 1 5.06 0.01 . 1 . . . . . . . . 4749 2 15 . 2 2 2 2 DG H4' H 1 4.37 0.01 . 1 . . . . . . . . 4749 2 16 . 2 2 3 3 DG H1 H 1 12.92 0.01 . 1 . . . . . . . . 4749 2 17 . 2 2 3 3 DG H8 H 1 7.80 0.01 . 1 . . . . . . . . 4749 2 18 . 2 2 3 3 DG H1' H 1 6.07 0.01 . 1 . . . . . . . . 4749 2 19 . 2 2 3 3 DG H2' H 1 2.62 0.01 . 1 . . . . . . . . 4749 2 20 . 2 2 3 3 DG H2'' H 1 2.84 0.01 . 1 . . . . . . . . 4749 2 21 . 2 2 3 3 DG H3' H 1 5.01 0.01 . 1 . . . . . . . . 4749 2 22 . 2 2 3 3 DG H4' H 1 4.49 0.01 . 1 . . . . . . . . 4749 2 23 . 2 2 3 3 DG H5' H 1 4.26 0.01 . 2 . . . . . . . . 4749 2 24 . 2 2 4 4 DT H3 H 1 13.75 0.01 . 1 . . . . . . . . 4749 2 25 . 2 2 4 4 DT H6 H 1 7.22 0.01 . 1 . . . . . . . . 4749 2 26 . 2 2 4 4 DT H71 H 1 1.45 0.01 . 1 . . . . . . . . 4749 2 27 . 2 2 4 4 DT H72 H 1 1.45 0.01 . 1 . . . . . . . . 4749 2 28 . 2 2 4 4 DT H73 H 1 1.45 0.01 . 1 . . . . . . . . 4749 2 29 . 2 2 4 4 DT H1' H 1 5.92 0.01 . 1 . . . . . . . . 4749 2 30 . 2 2 4 4 DT H2' H 1 2.16 0.01 . 1 . . . . . . . . 4749 2 31 . 2 2 4 4 DT H2'' H 1 2.56 0.01 . 1 . . . . . . . . 4749 2 32 . 2 2 4 4 DT H3' H 1 4.96 0.01 . 1 . . . . . . . . 4749 2 33 . 2 2 4 4 DT H4' H 1 4.30 0.01 . 1 . . . . . . . . 4749 2 34 . 2 2 5 5 DG H1 H 1 12.75 0.01 . 1 . . . . . . . . 4749 2 35 . 2 2 5 5 DG H8 H 1 7.89 0.01 . 1 . . . . . . . . 4749 2 36 . 2 2 5 5 DG H1' H 1 6.08 0.01 . 1 . . . . . . . . 4749 2 37 . 2 2 5 5 DG H2' H 1 2.71 0.01 . 1 . . . . . . . . 4749 2 38 . 2 2 5 5 DG H2'' H 1 2.71 0.01 . 1 . . . . . . . . 4749 2 39 . 2 2 5 5 DG H3' H 1 5.01 0.01 . 1 . . . . . . . . 4749 2 40 . 2 2 5 5 DG H4' H 1 4.48 0.01 . 1 . . . . . . . . 4749 2 41 . 2 2 5 5 DG H5' H 1 4.21 0.01 . 2 . . . . . . . . 4749 2 42 . 2 2 5 5 DG H5'' H 1 4.17 0.01 . 2 . . . . . . . . 4749 2 43 . 2 2 6 6 DC H5 H 1 5.48 0.01 . 1 . . . . . . . . 4749 2 44 . 2 2 6 6 DC H6 H 1 7.50 0.01 . 1 . . . . . . . . 4749 2 45 . 2 2 6 6 DC H1' H 1 5.93 0.01 . 1 . . . . . . . . 4749 2 46 . 2 2 6 6 DC H2' H 1 2.20 0.01 . 1 . . . . . . . . 4749 2 47 . 2 2 6 6 DC H2'' H 1 2.58 0.01 . 1 . . . . . . . . 4749 2 48 . 2 2 6 6 DC H3' H 1 4.97 0.01 . 1 . . . . . . . . 4749 2 49 . 2 2 6 6 DC H4' H 1 4.15 0.01 . 1 . . . . . . . . 4749 2 50 . 2 2 6 6 DC H5' H 1 4.13 0.01 . 2 . . . . . . . . 4749 2 51 . 2 2 7 7 DG H1 H 1 12.90 0.01 . 1 . . . . . . . . 4749 2 52 . 2 2 7 7 DG H8 H 1 8.03 0.01 . 1 . . . . . . . . 4749 2 53 . 2 2 7 7 DG H1' H 1 6.17 0.01 . 1 . . . . . . . . 4749 2 54 . 2 2 7 7 DG H2' H 1 2.71 0.01 . 1 . . . . . . . . 4749 2 55 . 2 2 7 7 DG H2'' H 1 2.95 0.01 . 1 . . . . . . . . 4749 2 56 . 2 2 7 7 DG H3' H 1 5.05 0.01 . 1 . . . . . . . . 4749 2 57 . 2 2 7 7 DG H4' H 1 4.47 0.01 . 1 . . . . . . . . 4749 2 58 . 2 2 7 7 DG H5' H 1 4.24 0.01 . 1 . . . . . . . . 4749 2 59 . 2 2 8 8 DT H3 H 1 13.79 0.01 . 1 . . . . . . . . 4749 2 60 . 2 2 8 8 DT H6 H 1 7.35 0.01 . 1 . . . . . . . . 4749 2 61 . 2 2 8 8 DT H71 H 1 1.52 0.01 . 1 . . . . . . . . 4749 2 62 . 2 2 8 8 DT H72 H 1 1.52 0.01 . 1 . . . . . . . . 4749 2 63 . 2 2 8 8 DT H73 H 1 1.52 0.01 . 1 . . . . . . . . 4749 2 64 . 2 2 8 8 DT H1' H 1 6.25 0.01 . 1 . . . . . . . . 4749 2 65 . 2 2 8 8 DT H2' H 1 2.17 0.01 . 1 . . . . . . . . 4749 2 66 . 2 2 8 8 DT H2'' H 1 2.60 0.01 . 1 . . . . . . . . 4749 2 67 . 2 2 8 8 DT H3' H 1 4.94 0.01 . 1 . . . . . . . . 4749 2 68 . 2 2 8 8 DT H4' H 1 4.21 0.01 . 1 . . . . . . . . 4749 2 69 . 2 2 9 9 DC H41 H 1 8.54 0.01 . 2 . . . . . . . . 4749 2 70 . 2 2 9 9 DC H42 H 1 7.00 0.01 . 2 . . . . . . . . 4749 2 71 . 2 2 9 9 DC H5 H 1 5.79 0.01 . 1 . . . . . . . . 4749 2 72 . 2 2 9 9 DC H6 H 1 7.64 0.01 . 1 . . . . . . . . 4749 2 73 . 2 2 9 9 DC H1' H 1 6.14 0.01 . 1 . . . . . . . . 4749 2 74 . 2 2 9 9 DC H2' H 1 2.27 0.01 . 1 . . . . . . . . 4749 2 75 . 2 2 9 9 DC H2'' H 1 2.53 0.01 . 1 . . . . . . . . 4749 2 76 . 2 2 9 9 DC H3' H 1 4.90 0.01 . 1 . . . . . . . . 4749 2 77 . 2 2 9 9 DC H4' H 1 4.26 0.01 . 1 . . . . . . . . 4749 2 78 . 2 2 9 9 DC H5' H 1 4.16 0.01 . 2 . . . . . . . . 4749 2 79 . 2 2 10 10 DC H5 H 1 5.75 0.01 . 1 . . . . . . . . 4749 2 80 . 2 2 10 10 DC H6 H 1 7.66 0.01 . 1 . . . . . . . . 4749 2 81 . 2 2 10 10 DC H1' H 1 6.27 0.01 . 1 . . . . . . . . 4749 2 82 . 2 2 10 10 DC H2' H 1 2.33 0.01 . 1 . . . . . . . . 4749 2 83 . 2 2 10 10 DC H2'' H 1 2.33 0.01 . 1 . . . . . . . . 4749 2 84 . 2 2 10 10 DC H3' H 1 4.61 0.01 . 1 . . . . . . . . 4749 2 85 . 2 2 10 10 DC H4' H 1 4.09 0.01 . 1 . . . . . . . . 4749 2 86 . 2 2 10 10 DC H5' H 1 4.13 0.01 . 2 . . . . . . . . 4749 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_shift3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift3 _Assigned_chem_shift_list.Entry_ID 4749 _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 . 4749 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 DG H8 H 1 7.88 0.01 . 1 . . . . . . . . 4749 3 2 . 3 3 1 1 DG H1' H 1 5.68 0.01 . 1 . . . . . . . . 4749 3 3 . 3 3 1 1 DG H2' H 1 2.52 0.01 . 1 . . . . . . . . 4749 3 4 . 3 3 1 1 DG H2'' H 1 2.71 0.01 . 1 . . . . . . . . 4749 3 5 . 3 3 1 1 DG H3' H 1 4.86 0.01 . 1 . . . . . . . . 4749 3 6 . 3 3 1 1 DG H4' H 1 4.40 0.01 . 1 . . . . . . . . 4749 3 7 . 3 3 1 1 DG H5' H 1 3.76 0.01 . 2 . . . . . . . . 4749 3 8 . 3 3 1 1 DG H5'' H 1 3.72 0.01 . 2 . . . . . . . . 4749 3 9 . 3 3 2 2 DG H1 H 1 13.00 0.01 . 1 . . . . . . . . 4749 3 10 . 3 3 2 2 DG H8 H 1 7.90 0.01 . 1 . . . . . . . . 4749 3 11 . 3 3 2 2 DG H1' H 1 5.59 0.01 . 1 . . . . . . . . 4749 3 12 . 3 3 2 2 DG H2' H 1 2.75 0.01 . 1 . . . . . . . . 4749 3 13 . 3 3 2 2 DG H2'' H 1 2.84 0.01 . 1 . . . . . . . . 4749 3 14 . 3 3 2 2 DG H3' H 1 5.07 0.01 . 1 . . . . . . . . 4749 3 15 . 3 3 2 2 DG H4' H 1 4.41 0.01 . 1 . . . . . . . . 4749 3 16 . 3 3 2 2 DG H5' H 1 4.30 0.01 . 2 . . . . . . . . 4749 3 17 . 3 3 2 2 DG H5'' H 1 4.22 0.01 . 2 . . . . . . . . 4749 3 18 . 3 3 3 3 DA H2 H 1 8.00 0.01 . 1 . . . . . . . . 4749 3 19 . 3 3 3 3 DA H8 H 1 8.27 0.01 . 1 . . . . . . . . 4749 3 20 . 3 3 3 3 DA H1' H 1 6.28 0.01 . 1 . . . . . . . . 4749 3 21 . 3 3 3 3 DA H2' H 1 2.77 0.01 . 1 . . . . . . . . 4749 3 22 . 3 3 3 3 DA H2'' H 1 2.93 0.01 . 1 . . . . . . . . 4749 3 23 . 3 3 3 3 DA H3' H 1 5.12 0.01 . 1 . . . . . . . . 4749 3 24 . 3 3 3 3 DA H4' H 1 4.52 0.01 . 1 . . . . . . . . 4749 3 25 . 3 3 3 3 DA H5' H 1 4.23 0.01 . 2 . . . . . . . . 4749 3 26 . 3 3 3 3 DA H5'' H 1 4.22 0.01 . 2 . . . . . . . . 4749 3 27 . 3 3 4 4 DC H41 H 1 8.27 0.01 . 2 . . . . . . . . 4749 3 28 . 3 3 4 4 DC H42 H 1 6.54 0.01 . 2 . . . . . . . . 4749 3 29 . 3 3 4 4 DC H5 H 1 5.34 0.01 . 1 . . . . . . . . 4749 3 30 . 3 3 4 4 DC H6 H 1 7.28 0.01 . 1 . . . . . . . . 4749 3 31 . 3 3 4 4 DC H1' H 1 5.67 0.01 . 1 . . . . . . . . 4749 3 32 . 3 3 4 4 DC H2' H 1 1.97 0.01 . 1 . . . . . . . . 4749 3 33 . 3 3 4 4 DC H2'' H 1 2.36 0.01 . 1 . . . . . . . . 4749 3 34 . 3 3 4 4 DC H3' H 1 4.83 0.01 . 1 . . . . . . . . 4749 3 35 . 3 3 4 4 DC H4' H 1 4.29 0.01 . 1 . . . . . . . . 4749 3 36 . 3 3 4 4 DC H5' H 1 4.15 0.01 . 2 . . . . . . . . 4749 3 37 . 3 3 5 5 DG H8 H 1 8.02 0.01 . 1 . . . . . . . . 4749 3 38 . 3 3 5 5 DG H1' H 1 6.14 0.01 . 1 . . . . . . . . 4749 3 39 . 3 3 5 5 DG H2' H 1 2.71 0.01 . 1 . . . . . . . . 4749 3 40 . 3 3 5 5 DG H2'' H 1 2.71 0.01 . 1 . . . . . . . . 4749 3 41 . 3 3 5 5 DG H3' H 1 5.02 0.01 . 1 . . . . . . . . 4749 3 42 . 3 3 6 6 DT H6 H 1 7.74 0.01 . 1 . . . . . . . . 4749 3 43 . 3 3 6 6 DT H71 H 1 1.98 0.01 . 1 . . . . . . . . 4749 3 44 . 3 3 6 6 DT H72 H 1 1.98 0.01 . 1 . . . . . . . . 4749 3 45 . 3 3 6 6 DT H73 H 1 1.98 0.01 . 1 . . . . . . . . 4749 3 46 . 3 3 6 6 DT H1' H 1 5.92 0.01 . 1 . . . . . . . . 4749 3 47 . 3 3 6 6 DT H2' H 1 2.53 0.01 . 2 . . . . . . . . 4749 3 48 . 3 3 6 6 DT H2'' H 1 2.66 0.01 . 2 . . . . . . . . 4749 3 49 . 3 3 6 6 DT H3' H 1 4.94 0.01 . 1 . . . . . . . . 4749 3 50 . 3 3 7 7 DC H5 H 1 5.69 0.01 . 1 . . . . . . . . 4749 3 51 . 3 3 7 7 DC H6 H 1 7.55 0.01 . 1 . . . . . . . . 4749 3 52 . 3 3 7 7 DC H1' H 1 5.91 0.01 . 1 . . . . . . . . 4749 3 53 . 3 3 7 7 DC H2' H 1 2.00 0.01 . 1 . . . . . . . . 4749 3 54 . 3 3 7 7 DC H2'' H 1 2.38 0.01 . 1 . . . . . . . . 4749 3 55 . 3 3 7 7 DC H3' H 1 4.71 0.01 . 1 . . . . . . . . 4749 3 56 . 3 3 8 8 DG H1 H 1 13.14 0.01 . 1 . . . . . . . . 4749 3 57 . 3 3 8 8 DG H8 H 1 7.76 0.01 . 1 . . . . . . . . 4749 3 58 . 3 3 8 8 DG H1' H 1 6.09 0.01 . 1 . . . . . . . . 4749 3 59 . 3 3 8 8 DG H2' H 1 2.68 0.01 . 1 . . . . . . . . 4749 3 60 . 3 3 8 8 DG H2'' H 1 2.73 0.01 . 1 . . . . . . . . 4749 3 61 . 3 3 8 8 DG H3' H 1 5.04 0.01 . 1 . . . . . . . . 4749 3 62 . 3 3 8 8 DG H4' H 1 4.38 0.01 . 1 . . . . . . . . 4749 3 63 . 3 3 8 8 DG H5' H 1 4.21 0.01 . 2 . . . . . . . . 4749 3 64 . 3 3 9 9 DC H41 H 1 8.46 0.01 . 2 . . . . . . . . 4749 3 65 . 3 3 9 9 DC H42 H 1 6.58 0.01 . 2 . . . . . . . . 4749 3 66 . 3 3 9 9 DC H5 H 1 5.47 0.01 . 1 . . . . . . . . 4749 3 67 . 3 3 9 9 DC H6 H 1 7.49 0.01 . 1 . . . . . . . . 4749 3 68 . 3 3 9 9 DC H1' H 1 5.61 0.01 . 1 . . . . . . . . 4749 3 69 . 3 3 9 9 DC H2' H 1 2.09 0.01 . 1 . . . . . . . . 4749 3 70 . 3 3 9 9 DC H2'' H 1 2.42 0.01 . 1 . . . . . . . . 4749 3 71 . 3 3 9 9 DC H3' H 1 4.87 0.01 . 1 . . . . . . . . 4749 3 72 . 3 3 9 9 DC H4' H 1 4.24 0.01 . 1 . . . . . . . . 4749 3 73 . 3 3 9 9 DC H5' H 1 4.21 0.01 . 2 . . . . . . . . 4749 3 74 . 3 3 9 9 DC H5'' H 1 4.08 0.01 . 2 . . . . . . . . 4749 3 75 . 3 3 10 10 DA H2 H 1 7.76 0.01 . 1 . . . . . . . . 4749 3 76 . 3 3 10 10 DA H8 H 1 8.23 0.01 . 1 . . . . . . . . 4749 3 77 . 3 3 10 10 DA H1' H 1 6.09 0.01 . 1 . . . . . . . . 4749 3 78 . 3 3 10 10 DA H2' H 1 2.76 0.01 . 1 . . . . . . . . 4749 3 79 . 3 3 10 10 DA H2'' H 1 2.92 0.01 . 1 . . . . . . . . 4749 3 80 . 3 3 10 10 DA H3' H 1 5.08 0.01 . 1 . . . . . . . . 4749 3 81 . 3 3 10 10 DA H4' H 1 4.44 0.01 . 1 . . . . . . . . 4749 3 82 . 3 3 10 10 DA H5' H 1 4.18 0.01 . 2 . . . . . . . . 4749 3 83 . 3 3 10 10 DA H5'' H 1 4.10 0.01 . 2 . . . . . . . . 4749 3 84 . 3 3 11 11 DG H1 H 1 13.01 0.01 . 1 . . . . . . . . 4749 3 85 . 3 3 11 11 DG H8 H 1 7.71 0.01 . 1 . . . . . . . . 4749 3 86 . 3 3 11 11 DG H1' H 1 5.89 0.01 . 1 . . . . . . . . 4749 3 87 . 3 3 11 11 DG H2' H 1 2.53 0.01 . 1 . . . . . . . . 4749 3 88 . 3 3 11 11 DG H2'' H 1 2.69 0.01 . 1 . . . . . . . . 4749 3 89 . 3 3 11 11 DG H3' H 1 5.00 0.01 . 1 . . . . . . . . 4749 3 90 . 3 3 11 11 DG H4' H 1 4.41 0.01 . 1 . . . . . . . . 4749 3 91 . 3 3 11 11 DG H5' H 1 4.21 0.01 . 2 . . . . . . . . 4749 3 92 . 3 3 11 11 DG H5'' H 1 4.11 0.01 . 2 . . . . . . . . 4749 3 93 . 3 3 12 12 DC H41 H 1 8.16 0.01 . 2 . . . . . . . . 4749 3 94 . 3 3 12 12 DC H42 H 1 6.52 0.01 . 2 . . . . . . . . 4749 3 95 . 3 3 12 12 DC H5 H 1 5.41 0.01 . 1 . . . . . . . . 4749 3 96 . 3 3 12 12 DC H6 H 1 7.44 0.01 . 1 . . . . . . . . 4749 3 97 . 3 3 12 12 DC H1' H 1 6.19 0.01 . 1 . . . . . . . . 4749 3 98 . 3 3 12 12 DC H2' H 1 2.17 0.01 . 1 . . . . . . . . 4749 3 99 . 3 3 12 12 DC H2'' H 1 2.23 0.01 . 1 . . . . . . . . 4749 3 100 . 3 3 12 12 DC H3' H 1 4.51 0.01 . 1 . . . . . . . . 4749 3 101 . 3 3 12 12 DC H4' H 1 4.09 0.01 . 1 . . . . . . . . 4749 3 102 . 3 3 12 12 DC H5' H 1 4.26 0.01 . 2 . . . . . . . . 4749 3 stop_ save_