################################### # 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_chem_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4240 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_ref _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4240 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 2 2 DG H8 H 1 7.80 . . 1 . . . . . . . . 4240 1 2 . 1 1 2 2 DG H1' H 1 5.99 . . 1 . . . . . . . . 4240 1 3 . 1 1 2 2 DG H2' H 1 2.60 . . 2 . . . . . . . . 4240 1 4 . 1 1 2 2 DG H2'' H 1 2.75 . . 2 . . . . . . . . 4240 1 5 . 1 1 2 2 DG H3' H 1 4.94 . . 1 . . . . . . . . 4240 1 6 . 1 1 3 3 DT H3 H 1 13.50 . . 1 . . . . . . . . 4240 1 7 . 1 1 3 3 DT H6 H 1 7.26 . . 1 . . . . . . . . 4240 1 8 . 1 1 3 3 DT H71 H 1 1.33 . . 1 . . . . . . . . 4240 1 9 . 1 1 3 3 DT H72 H 1 1.33 . . 1 . . . . . . . . 4240 1 10 . 1 1 3 3 DT H73 H 1 1.33 . . 1 . . . . . . . . 4240 1 11 . 1 1 3 3 DT H1' H 1 6.05 . . 1 . . . . . . . . 4240 1 12 . 1 1 3 3 DT H2' H 1 1.98 . . 2 . . . . . . . . 4240 1 13 . 1 1 3 3 DT H2'' H 1 2.33 . . 2 . . . . . . . . 4240 1 14 . 1 1 4 4 DC H41 H 1 8.15 . . 2 . . . . . . . . 4240 1 15 . 1 1 4 4 DC H42 H 1 7.16 . . 2 . . . . . . . . 4240 1 16 . 1 1 4 4 DC H5 H 1 5.82 . . 1 . . . . . . . . 4240 1 17 . 1 1 4 4 DC H6 H 1 7.32 . . 1 . . . . . . . . 4240 1 18 . 1 1 4 4 DC H1' H 1 5.45 . . 1 . . . . . . . . 4240 1 19 . 1 1 4 4 DC H2' H 1 1.04 . . 2 . . . . . . . . 4240 1 20 . 1 1 4 4 DC H2'' H 1 1.35 . . 2 . . . . . . . . 4240 1 21 . 1 1 4 4 DC H3' H 1 4.69 . . 1 . . . . . . . . 4240 1 22 . 1 1 5 5 ABP H2 H 1 7.93 . . 1 . . . . . . . . 4240 1 23 . 1 1 5 5 ABP H61 H 1 7.36 . . 1 . . . . . . . . 4240 1 24 . 1 1 5 5 ABP H8 H 1 8.73 . . 1 . . . . . . . . 4240 1 25 . 1 1 5 5 ABP H1' H 1 6.44 . . 1 . . . . . . . . 4240 1 26 . 1 1 5 5 ABP H2' H 1 3.23 . . 2 . . . . . . . . 4240 1 27 . 1 1 5 5 ABP H2'' H 1 3.12 . . 2 . . . . . . . . 4240 1 28 . 1 1 5 5 ABP H3' H 1 5.13 . . 1 . . . . . . . . 4240 1 29 . 1 1 5 5 ABP H4' H 1 4.58 . . 1 . . . . . . . . 4240 1 30 . 1 1 5 5 ABP HC21 H 1 6.14 . . 1 . . . . . . . . 4240 1 31 . 1 1 5 5 ABP HC25 H 1 6.47 . . 1 . . . . . . . . 4240 1 32 . 1 1 5 5 ABP HC27 H 1 6.91 . . 1 . . . . . . . . 4240 1 33 . 1 1 5 5 ABP HC30 H 1 7.59 . . 1 . . . . . . . . 4240 1 34 . 1 1 5 5 ABP HC32 H 1 7.66 . . 1 . . . . . . . . 4240 1 35 . 1 1 5 5 ABP HC34 H 1 7.85 . . 1 . . . . . . . . 4240 1 36 . 1 1 5 5 ABP HC40 H 1 6.95 . . 1 . . . . . . . . 4240 1 37 . 1 1 5 5 ABP HC42 H 1 7.17 . . 1 . . . . . . . . 4240 1 38 . 1 1 5 5 ABP HC44 H 1 7.83 . . 1 . . . . . . . . 4240 1 39 . 1 1 5 5 ABP HC47 H 1 5.11 . . 1 . . . . . . . . 4240 1 40 . 1 1 5 5 ABP HC51 H 1 3.85 . . 1 . . . . . . . . 4240 1 41 . 1 1 5 5 ABP HC55 H 1 4.55 . . 1 . . . . . . . . 4240 1 42 . 1 1 6 6 DC H41 H 1 8.17 . . 2 . . . . . . . . 4240 1 43 . 1 1 6 6 DC H42 H 1 7.11 . . 2 . . . . . . . . 4240 1 44 . 1 1 6 6 DC H5 H 1 6.06 . . 1 . . . . . . . . 4240 1 45 . 1 1 6 6 DC H6 H 1 7.54 . . 1 . . . . . . . . 4240 1 46 . 1 1 6 6 DC H1' H 1 5.68 . . 1 . . . . . . . . 4240 1 47 . 1 1 6 6 DC H2' H 1 1.98 . . 2 . . . . . . . . 4240 1 48 . 1 1 6 6 DC H2'' H 1 2.31 . . 2 . . . . . . . . 4240 1 49 . 1 1 6 6 DC H3' H 1 4.92 . . 1 . . . . . . . . 4240 1 50 . 1 1 7 7 DG H1 H 1 12.46 . . 1 . . . . . . . . 4240 1 51 . 1 1 7 7 DG H8 H 1 7.90 . . 1 . . . . . . . . 4240 1 52 . 1 1 7 7 DG H1' H 1 5.41 . . 1 . . . . . . . . 4240 1 53 . 1 1 7 7 DG H2' H 1 2.68 . . 2 . . . . . . . . 4240 1 54 . 1 1 7 7 DG H2'' H 1 2.71 . . 2 . . . . . . . . 4240 1 55 . 1 1 8 8 DA H2 H 1 7.66 . . 1 . . . . . . . . 4240 1 56 . 1 1 8 8 DA H8 H 1 8.05 . . 1 . . . . . . . . 4240 1 57 . 1 1 8 8 DA H1' H 1 6.06 . . 1 . . . . . . . . 4240 1 58 . 1 1 8 8 DA H2' H 1 2.61 . . 2 . . . . . . . . 4240 1 59 . 1 1 8 8 DA H2'' H 1 2.87 . . 2 . . . . . . . . 4240 1 60 . 1 1 9 9 DG H8 H 1 7.56 . . 1 . . . . . . . . 4240 1 61 . 1 1 9 9 DG H1' H 1 5.90 . . 1 . . . . . . . . 4240 1 62 . 1 1 9 9 DG H2' H 1 2.33 . . 2 . . . . . . . . 4240 1 63 . 1 1 9 9 DG H2'' H 1 2.19 . . 2 . . . . . . . . 4240 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_chem_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_2 _Assigned_chem_shift_list.Entry_ID 4240 _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 $chem_shift_ref _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4240 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 5.86 . . 1 . . . . . . . . 4240 2 2 . 2 2 1 1 DC H6 H 1 7.84 . . 1 . . . . . . . . 4240 2 3 . 2 2 1 1 DC H1' H 1 5.75 . . 1 . . . . . . . . 4240 2 4 . 2 2 1 1 DC H2' H 1 2.19 . . 2 . . . . . . . . 4240 2 5 . 2 2 1 1 DC H2'' H 1 2.50 . . 2 . . . . . . . . 4240 2 6 . 2 2 2 2 DT H3 H 1 13.84 . . 1 . . . . . . . . 4240 2 7 . 2 2 2 2 DT H6 H 1 7.55 . . 1 . . . . . . . . 4240 2 8 . 2 2 2 2 DT H71 H 1 1.58 . . 1 . . . . . . . . 4240 2 9 . 2 2 2 2 DT H72 H 1 1.58 . . 1 . . . . . . . . 4240 2 10 . 2 2 2 2 DT H73 H 1 1.58 . . 1 . . . . . . . . 4240 2 11 . 2 2 2 2 DT H1' H 1 6.02 . . 1 . . . . . . . . 4240 2 12 . 2 2 2 2 DT H2' H 1 2.07 . . 2 . . . . . . . . 4240 2 13 . 2 2 2 2 DT H2'' H 1 2.40 . . 2 . . . . . . . . 4240 2 14 . 2 2 3 3 DC H41 H 1 8.38 . . 2 . . . . . . . . 4240 2 15 . 2 2 3 3 DC H42 H 1 6.82 . . 2 . . . . . . . . 4240 2 16 . 2 2 3 3 DC H5 H 1 5.29 . . 1 . . . . . . . . 4240 2 17 . 2 2 3 3 DC H6 H 1 7.05 . . 1 . . . . . . . . 4240 2 18 . 2 2 3 3 DC H1' H 1 5.40 . . 1 . . . . . . . . 4240 2 19 . 2 2 3 3 DC H2' H 1 1.62 . . 2 . . . . . . . . 4240 2 20 . 2 2 3 3 DC H2'' H 1 1.98 . . 2 . . . . . . . . 4240 2 21 . 2 2 3 3 DC H3' H 1 4.70 . . 1 . . . . . . . . 4240 2 22 . 2 2 4 4 DG H1 H 1 11.28 . . 1 . . . . . . . . 4240 2 23 . 2 2 4 4 DG H8 H 1 7.46 . . 1 . . . . . . . . 4240 2 24 . 2 2 4 4 DG H1' H 1 5.14 . . 1 . . . . . . . . 4240 2 25 . 2 2 4 4 DG H2' H 1 2.58 . . 2 . . . . . . . . 4240 2 26 . 2 2 4 4 DG H2'' H 1 2.91 . . 2 . . . . . . . . 4240 2 27 . 2 2 5 5 DG H1 H 1 9.88 . . 1 . . . . . . . . 4240 2 28 . 2 2 5 5 DG H21 H 1 3.95 . . 2 . . . . . . . . 4240 2 29 . 2 2 5 5 DG H22 H 1 3.95 . . 2 . . . . . . . . 4240 2 30 . 2 2 5 5 DG H8 H 1 7.31 . . 1 . . . . . . . . 4240 2 31 . 2 2 5 5 DG H1' H 1 5.02 . . 1 . . . . . . . . 4240 2 32 . 2 2 6 6 DG H1 H 1 12.44 . . 1 . . . . . . . . 4240 2 33 . 2 2 6 6 DG H8 H 1 7.57 . . 1 . . . . . . . . 4240 2 34 . 2 2 6 6 DG H1' H 1 4.97 . . 1 . . . . . . . . 4240 2 35 . 2 2 6 6 DG H2' H 1 2.42 . . 2 . . . . . . . . 4240 2 36 . 2 2 6 6 DG H2'' H 1 2.45 . . 2 . . . . . . . . 4240 2 37 . 2 2 7 7 DA H8 H 1 8.07 . . 1 . . . . . . . . 4240 2 38 . 2 2 7 7 DA H1' H 1 6.19 . . 1 . . . . . . . . 4240 2 39 . 2 2 7 7 DA H2' H 1 2.61 . . 2 . . . . . . . . 4240 2 40 . 2 2 7 7 DA H2'' H 1 2.83 . . 2 . . . . . . . . 4240 2 41 . 2 2 8 8 DC H5 H 1 5.19 . . 1 . . . . . . . . 4240 2 42 . 2 2 8 8 DC H6 H 1 7.19 . . 1 . . . . . . . . 4240 2 43 . 2 2 8 8 DC H1' H 1 5.85 . . 1 . . . . . . . . 4240 2 44 . 2 2 9 9 DC H5 H 1 5.50 . . 1 . . . . . . . . 4240 2 45 . 2 2 9 9 DC H6 H 1 7.48 . . 1 . . . . . . . . 4240 2 46 . 2 2 9 9 DC H1' H 1 6.12 . . 1 . . . . . . . . 4240 2 stop_ save_