################################### # 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 5775 _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 . 5775 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 . 2 2 1 1 DC H6 H 1 8.11 . . 1 . . . . . . . . 5775 1 2 . 2 2 1 1 DC H5 H 1 6.08 . . 1 . . . . . . . . 5775 1 3 . 2 2 1 1 DC H1' H 1 5.97 . . 1 . . . . . . . . 5775 1 4 . 2 2 1 1 DC H2' H 1 2.65 . . 1 . . . . . . . . 5775 1 5 . 2 2 1 1 DC H3' H 1 4.67 . . 1 . . . . . . . . 5775 1 6 . 2 2 1 1 DC H4' H 1 4.24 . . 1 . . . . . . . . 5775 1 7 . 2 2 1 1 DC H5' H 1 4.09 . . 1 . . . . . . . . 5775 1 8 . 2 2 1 1 DC H5'' H 1 3.97 . . 1 . . . . . . . . 5775 1 9 . 2 2 1 1 DC H2'' H 1 2.65 . . 1 . . . . . . . . 5775 1 10 . 2 2 2 2 DC H6 H 1 7.85 . . 1 . . . . . . . . 5775 1 11 . 2 2 2 2 DC H5 H 1 5.61 . . 1 . . . . . . . . 5775 1 12 . 2 2 2 2 DC H1' H 1 5.96 . . 1 . . . . . . . . 5775 1 13 . 2 2 2 2 DC H2' H 1 2.48 . . 1 . . . . . . . . 5775 1 14 . 2 2 2 2 DC H3' H 1 4.81 . . 1 . . . . . . . . 5775 1 15 . 2 2 2 2 DC H4' H 1 4.29 . . 1 . . . . . . . . 5775 1 16 . 2 2 2 2 DC H5' H 1 4.09 . . 1 . . . . . . . . 5775 1 17 . 2 2 2 2 DC H5'' H 1 4.07 . . 1 . . . . . . . . 5775 1 18 . 2 2 2 2 DC H2'' H 1 2.48 . . 1 . . . . . . . . 5775 1 19 . 2 2 3 3 DU H6 H 1 7.83 . . 1 . . . . . . . . 5775 1 20 . 2 2 3 3 DU H5 H 1 5.47 . . 1 . . . . . . . . 5775 1 21 . 2 2 3 3 DU H1' H 1 6.10 . . 1 . . . . . . . . 5775 1 22 . 2 2 3 3 DU H2' H 1 2.45 . . 1 . . . . . . . . 5775 1 23 . 2 2 3 3 DU H3' H 1 4.89 . . 1 . . . . . . . . 5775 1 24 . 2 2 3 3 DU H4' H 1 4.32 . . 1 . . . . . . . . 5775 1 25 . 2 2 3 3 DU H5' H 1 4.24 . . 1 . . . . . . . . 5775 1 26 . 2 2 3 3 DU H5'' H 1 4.23 . . 1 . . . . . . . . 5775 1 27 . 2 2 3 3 DU H2'' H 1 2.45 . . 1 . . . . . . . . 5775 1 28 . 2 2 4 4 DC H6 H 1 7.71 . . 1 . . . . . . . . 5775 1 29 . 2 2 4 4 DC H5 H 1 5.72 . . 1 . . . . . . . . 5775 1 30 . 2 2 4 4 DC H1' H 1 6.06 . . 1 . . . . . . . . 5775 1 31 . 2 2 4 4 DC H2' H 1 2.38 . . 1 . . . . . . . . 5775 1 32 . 2 2 4 4 DC H3' H 1 4.81 . . 1 . . . . . . . . 5775 1 33 . 2 2 4 4 DC H4' H 1 4.30 . . 1 . . . . . . . . 5775 1 34 . 2 2 4 4 DC H5' H 1 4.22 . . 1 . . . . . . . . 5775 1 35 . 2 2 4 4 DC H5'' H 1 4.21 . . 1 . . . . . . . . 5775 1 36 . 2 2 4 4 DC H2'' H 1 2.38 . . 1 . . . . . . . . 5775 1 37 . 2 2 5 5 DC H6 H 1 7.58 . . 1 . . . . . . . . 5775 1 38 . 2 2 5 5 DC H5 H 1 5.49 . . 1 . . . . . . . . 5775 1 39 . 2 2 5 5 DC H1' H 1 6.01 . . 1 . . . . . . . . 5775 1 40 . 2 2 5 5 DC H2' H 1 2.31 . . 1 . . . . . . . . 5775 1 41 . 2 2 5 5 DC H3' H 1 4.82 . . 1 . . . . . . . . 5775 1 42 . 2 2 5 5 DC H4' H 1 4.27 . . 1 . . . . . . . . 5775 1 43 . 2 2 5 5 DC H5' H 1 4.25 . . 1 . . . . . . . . 5775 1 44 . 2 2 5 5 DC H5'' H 1 4.23 . . 1 . . . . . . . . 5775 1 45 . 2 2 5 5 DC H2'' H 1 2.31 . . 1 . . . . . . . . 5775 1 46 . 2 2 6 6 DU H6 H 1 7.69 . . 1 . . . . . . . . 5775 1 47 . 2 2 6 6 DU H5 H 1 5.41 . . 1 . . . . . . . . 5775 1 48 . 2 2 6 6 DU H1' H 1 6.21 . . 1 . . . . . . . . 5775 1 49 . 2 2 6 6 DU H2' H 1 2.29 . . 1 . . . . . . . . 5775 1 50 . 2 2 6 6 DU H3' H 1 4.91 . . 1 . . . . . . . . 5775 1 51 . 2 2 6 6 DU H4' H 1 4.31 . . 1 . . . . . . . . 5775 1 52 . 2 2 6 6 DU H5' H 1 4.22 . . 1 . . . . . . . . 5775 1 53 . 2 2 6 6 DU H5'' H 1 4.21 . . 1 . . . . . . . . 5775 1 54 . 2 2 6 6 DU H2'' H 1 2.29 . . 1 . . . . . . . . 5775 1 55 . 2 2 7 7 DU H6 H 1 7.80 . . 1 . . . . . . . . 5775 1 56 . 2 2 7 7 DU H5 H 1 5.72 . . 1 . . . . . . . . 5775 1 57 . 2 2 7 7 DU H1' H 1 6.35 . . 1 . . . . . . . . 5775 1 58 . 2 2 7 7 DU H2' H 1 2.38 . . 1 . . . . . . . . 5775 1 59 . 2 2 7 7 DU H3' H 1 4.62 . . 1 . . . . . . . . 5775 1 60 . 2 2 7 7 DU H4' H 1 4.15 . . 1 . . . . . . . . 5775 1 61 . 2 2 7 7 DU H5' H 1 3.78 . . 1 . . . . . . . . 5775 1 62 . 2 2 7 7 DU H5'' H 1 3.72 . . 1 . . . . . . . . 5775 1 63 . 2 2 7 7 DU H2'' H 1 2.38 . . 1 . . . . . . . . 5775 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 5775 _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 . 5775 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 . 1 1 1 1 U H6 H 1 7.75 . . 1 . . . . . . . . 5775 2 2 . 1 1 1 1 U H5 H 1 5.89 . . 1 . . . . . . . . 5775 2 3 . 1 1 1 1 U H1' H 1 5.94 . . 1 . . . . . . . . 5775 2 4 . 1 1 1 1 U H2' H 1 5.20 . . 1 . . . . . . . . 5775 2 5 . 1 1 1 1 U H3' H 1 4.97 . . 1 . . . . . . . . 5775 2 6 . 1 1 1 1 U H4' H 1 4.34 . . 1 . . . . . . . . 5775 2 7 . 1 1 1 1 U H5' H 1 3.94 . . 1 . . . . . . . . 5775 2 8 . 1 1 1 1 U H5'' H 1 3.86 . . 1 . . . . . . . . 5775 2 9 . 1 1 2 2 A H61 H 1 7.72 . . 1 . . . . . . . . 5775 2 10 . 1 1 2 2 A H8 H 1 8.12 . . 1 . . . . . . . . 5775 2 11 . 1 1 2 2 A H2 H 1 7.81 . . 1 . . . . . . . . 5775 2 12 . 1 1 2 2 A H1' H 1 5.74 . . 1 . . . . . . . . 5775 2 13 . 1 1 2 2 A H2' H 1 4.69 . . 1 . . . . . . . . 5775 2 14 . 1 1 2 2 A H3' H 1 4.62 . . 1 . . . . . . . . 5775 2 15 . 1 1 2 2 A H4' H 1 4.33 . . 1 . . . . . . . . 5775 2 16 . 1 1 2 2 A H5' H 1 4.13 . . 1 . . . . . . . . 5775 2 17 . 1 1 2 2 A H5'' H 1 4.11 . . 1 . . . . . . . . 5775 2 18 . 1 1 3 3 A H8 H 1 8.12 . . 1 . . . . . . . . 5775 2 19 . 1 1 3 3 A H2 H 1 7.61 . . 1 . . . . . . . . 5775 2 20 . 1 1 3 3 A H1' H 1 5.67 . . 1 . . . . . . . . 5775 2 21 . 1 1 3 3 A H2' H 1 4.25 . . 1 . . . . . . . . 5775 2 22 . 1 1 3 3 A H3' H 1 4.61 . . 1 . . . . . . . . 5775 2 23 . 1 1 3 3 A H4' H 1 4.33 . . 1 . . . . . . . . 5775 2 24 . 1 1 3 3 A H5' H 1 4.06 . . 1 . . . . . . . . 5775 2 25 . 1 1 3 3 A H5'' H 1 4.04 . . 1 . . . . . . . . 5775 2 26 . 1 1 4 4 A H8 H 1 8.03 . . 1 . . . . . . . . 5775 2 27 . 1 1 4 4 A H2 H 1 7.70 . . 1 . . . . . . . . 5775 2 28 . 1 1 4 4 A H1' H 1 5.85 . . 1 . . . . . . . . 5775 2 29 . 1 1 4 4 A H2' H 1 4.68 . . 1 . . . . . . . . 5775 2 30 . 1 1 4 4 A H3' H 1 4.29 . . 1 . . . . . . . . 5775 2 31 . 1 1 4 4 A H4' H 1 4.56 . . 1 . . . . . . . . 5775 2 32 . 1 1 4 4 A H5' H 1 4.15 . . 1 . . . . . . . . 5775 2 33 . 1 1 4 4 A H5'' H 1 4.12 . . 1 . . . . . . . . 5775 2 34 . 1 1 5 5 G H8 H 1 7.33 . . 1 . . . . . . . . 5775 2 35 . 1 1 5 5 G H1' H 1 5.65 . . 1 . . . . . . . . 5775 2 36 . 1 1 5 5 G H2' H 1 4.58 . . 1 . . . . . . . . 5775 2 37 . 1 1 5 5 G H3' H 1 4.49 . . 1 . . . . . . . . 5775 2 38 . 1 1 5 5 G H4' H 1 4.48 . . 1 . . . . . . . . 5775 2 39 . 1 1 5 5 G H5' H 1 4.14 . . 1 . . . . . . . . 5775 2 40 . 1 1 5 5 G H5'' H 1 4.12 . . 1 . . . . . . . . 5775 2 41 . 1 1 6 6 G H8 H 1 7.18 . . 1 . . . . . . . . 5775 2 42 . 1 1 6 6 G H1' H 1 5.67 . . 1 . . . . . . . . 5775 2 43 . 1 1 6 6 G H2' H 1 4.53 . . 1 . . . . . . . . 5775 2 44 . 1 1 6 6 G H3' H 1 4.49 . . 1 . . . . . . . . 5775 2 45 . 1 1 6 6 G H4' H 1 4.48 . . 1 . . . . . . . . 5775 2 46 . 1 1 6 6 G H5' H 1 4.09 . . 1 . . . . . . . . 5775 2 47 . 1 1 6 6 G H5'' H 1 4.07 . . 1 . . . . . . . . 5775 2 48 . 1 1 7 7 A H8 H 1 7.80 . . 1 . . . . . . . . 5775 2 49 . 1 1 7 7 A H2 H 1 7.61 . . 1 . . . . . . . . 5775 2 50 . 1 1 7 7 A H1' H 1 5.99 . . 1 . . . . . . . . 5775 2 51 . 1 1 7 7 A H2' H 1 4.65 . . 1 . . . . . . . . 5775 2 52 . 1 1 7 7 A H3' H 1 4.66 . . 1 . . . . . . . . 5775 2 53 . 1 1 7 7 A H4' H 1 4.53 . . 1 . . . . . . . . 5775 2 54 . 1 1 7 7 A H5' H 1 4.14 . . 1 . . . . . . . . 5775 2 55 . 1 1 7 7 A H5'' H 1 4.12 . . 1 . . . . . . . . 5775 2 56 . 1 1 8 8 G H8 H 1 7.23 . . 1 . . . . . . . . 5775 2 57 . 1 1 8 8 G H1' H 1 5.68 . . 1 . . . . . . . . 5775 2 58 . 1 1 8 8 G H2' H 1 4.56 . . 1 . . . . . . . . 5775 2 59 . 1 1 8 8 G H3' H 1 4.47 . . 1 . . . . . . . . 5775 2 60 . 1 1 8 8 G H4' H 1 4.51 . . 1 . . . . . . . . 5775 2 61 . 1 1 8 8 G H5' H 1 4.13 . . 1 . . . . . . . . 5775 2 62 . 1 1 8 8 G H5'' H 1 4.11 . . 1 . . . . . . . . 5775 2 63 . 1 1 9 9 G H8 H 1 7.12 . . 1 . . . . . . . . 5775 2 64 . 1 1 9 9 G H1' H 1 5.71 . . 1 . . . . . . . . 5775 2 65 . 1 1 9 9 G H2' H 1 4.58 . . 1 . . . . . . . . 5775 2 66 . 1 1 9 9 G H3' H 1 4.47 . . 1 . . . . . . . . 5775 2 67 . 1 1 9 9 G H4' H 1 4.46 . . 1 . . . . . . . . 5775 2 68 . 1 1 9 9 G H5' H 1 4.08 . . 1 . . . . . . . . 5775 2 69 . 1 1 9 9 G H5'' H 1 4.06 . . 1 . . . . . . . . 5775 2 70 . 1 1 10 10 A H8 H 1 7.64 . . 1 . . . . . . . . 5775 2 71 . 1 1 10 10 A H2 H 1 7.75 . . 1 . . . . . . . . 5775 2 72 . 1 1 10 10 A H1' H 1 5.91 . . 1 . . . . . . . . 5775 2 73 . 1 1 10 10 A H2' H 1 4.41 . . 1 . . . . . . . . 5775 2 74 . 1 1 10 10 A H3' H 1 4.54 . . 1 . . . . . . . . 5775 2 75 . 1 1 10 10 A H4' H 1 4.44 . . 1 . . . . . . . . 5775 2 76 . 1 1 10 10 A H5' H 1 4.13 . . 1 . . . . . . . . 5775 2 77 . 1 1 10 10 A H5'' H 1 4.10 . . 1 . . . . . . . . 5775 2 78 . 1 1 11 11 G H8 H 1 7.64 . . 1 . . . . . . . . 5775 2 79 . 1 1 11 11 G H1' H 1 5.58 . . 1 . . . . . . . . 5775 2 80 . 1 1 11 11 G H2' H 1 4.33 . . 1 . . . . . . . . 5775 2 81 . 1 1 11 11 G H3' H 1 4.31 . . 1 . . . . . . . . 5775 2 82 . 1 1 11 11 G H4' H 1 4.23 . . 1 . . . . . . . . 5775 2 83 . 1 1 11 11 G H5' H 1 4.08 . . 1 . . . . . . . . 5775 2 84 . 1 1 11 11 G H5'' H 1 4.06 . . 1 . . . . . . . . 5775 2 stop_ save_