################################### # 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 5245 _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 . 5245 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 H6 H 1 7.63 0.05 . 1 . . . . . . . . 5245 1 2 . 1 1 1 1 DT H71 H 1 1.79 0.05 . 1 . . . . . . . . 5245 1 3 . 1 1 1 1 DT H72 H 1 1.79 0.05 . 1 . . . . . . . . 5245 1 4 . 1 1 1 1 DT H73 H 1 1.79 0.05 . 1 . . . . . . . . 5245 1 5 . 1 1 1 1 DT H1' H 1 5.84 0.05 . 1 . . . . . . . . 5245 1 6 . 1 1 1 1 DT H2' H 1 2.44 0.05 . 1 . . . . . . . . 5245 1 7 . 1 1 1 1 DT H2'' H 1 2.25 0.05 . 1 . . . . . . . . 5245 1 8 . 1 1 1 1 DT H3' H 1 4.86 0.05 . 1 . . . . . . . . 5245 1 9 . 1 1 1 1 DT H4' H 1 4.22 0.05 . 1 . . . . . . . . 5245 1 10 . 1 1 2 2 DG H8 H 1 8.09 0.05 . 1 . . . . . . . . 5245 1 11 . 1 1 2 2 DG H1' H 1 6.13 0.05 . 1 . . . . . . . . 5245 1 12 . 1 1 2 2 DG H2' H 1 2.93 0.05 . 1 . . . . . . . . 5245 1 13 . 1 1 2 2 DG H2'' H 1 2.78 0.05 . 1 . . . . . . . . 5245 1 14 . 1 1 2 2 DG H3' H 1 5.02 0.05 . 1 . . . . . . . . 5245 1 15 . 1 1 2 2 DG H4' H 1 4.45 0.05 . 1 . . . . . . . . 5245 1 16 . 1 1 2 2 DG P P 31 -0.73 0.1 . 1 . . . . . . . . 5245 1 17 . 1 1 3 3 DT H6 H 1 7.44 0.05 . 1 . . . . . . . . 5245 1 18 . 1 1 3 3 DT H71 H 1 1.43 0.05 . 1 . . . . . . . . 5245 1 19 . 1 1 3 3 DT H72 H 1 1.43 0.05 . 1 . . . . . . . . 5245 1 20 . 1 1 3 3 DT H73 H 1 1.43 0.05 . 1 . . . . . . . . 5245 1 21 . 1 1 3 3 DT H1' H 1 6.22 0.05 . 1 . . . . . . . . 5245 1 22 . 1 1 3 3 DT H2' H 1 2.69 0.05 . 1 . . . . . . . . 5245 1 23 . 1 1 3 3 DT H2'' H 1 2.37 0.05 . 1 . . . . . . . . 5245 1 24 . 1 1 3 3 DT H3' H 1 4.95 0.05 . 1 . . . . . . . . 5245 1 25 . 1 1 3 3 DT H4' H 1 4.37 0.05 . 1 . . . . . . . . 5245 1 26 . 1 1 3 3 DT P P 31 -1.03 0.1 . 5 . . . . . . . . 5245 1 27 . 1 1 4 4 DT H6 H 1 7.58 0.05 . 1 . . . . . . . . 5245 1 28 . 1 1 4 4 DT H71 H 1 1.67 0.05 . 1 . . . . . . . . 5245 1 29 . 1 1 4 4 DT H72 H 1 1.67 0.05 . 1 . . . . . . . . 5245 1 30 . 1 1 4 4 DT H73 H 1 1.67 0.05 . 1 . . . . . . . . 5245 1 31 . 1 1 4 4 DT H1' H 1 6.19 0.05 . 1 . . . . . . . . 5245 1 32 . 1 1 4 4 DT H2' H 1 2.65 0.05 . 1 . . . . . . . . 5245 1 33 . 1 1 4 4 DT H2'' H 1 2.27 0.05 . 1 . . . . . . . . 5245 1 34 . 1 1 4 4 DT H3' H 1 4.94 0.05 . 1 . . . . . . . . 5245 1 35 . 1 1 4 4 DT H4' H 1 4.23 0.05 . 1 . . . . . . . . 5245 1 36 . 1 1 4 4 DT P P 31 -1.24 0.1 . 1 . . . . . . . . 5245 1 37 . 1 1 5 5 DT H6 H 1 7.38 0.05 . 1 . . . . . . . . 5245 1 38 . 1 1 5 5 DT H71 H 1 1.74 0.05 . 1 . . . . . . . . 5245 1 39 . 1 1 5 5 DT H72 H 1 1.74 0.05 . 1 . . . . . . . . 5245 1 40 . 1 1 5 5 DT H73 H 1 1.74 0.05 . 1 . . . . . . . . 5245 1 41 . 1 1 5 5 DT H1' H 1 5.80 0.05 . 1 . . . . . . . . 5245 1 42 . 1 1 5 5 DT H2' H 1 2.35 0.05 . 1 . . . . . . . . 5245 1 43 . 1 1 5 5 DT H2'' H 1 2.06 0.05 . 1 . . . . . . . . 5245 1 44 . 1 1 5 5 DT H3' H 1 4.88 0.05 . 1 . . . . . . . . 5245 1 45 . 1 1 5 5 DT H4' H 1 4.12 0.05 . 1 . . . . . . . . 5245 1 46 . 1 1 5 5 DT P P 31 -0.89 0.1 . 1 . . . . . . . . 5245 1 47 . 1 1 6 6 DG H8 H 1 7.93 0.05 . 1 . . . . . . . . 5245 1 48 . 1 1 6 6 DG H1' H 1 5.51 0.05 . 1 . . . . . . . . 5245 1 49 . 1 1 6 6 DG H2' H 1 2.69 0.05 . 1 . . . . . . . . 5245 1 50 . 1 1 6 6 DG H2'' H 1 2.69 0.05 . 1 . . . . . . . . 5245 1 51 . 1 1 6 6 DG H3' H 1 5.01 0.05 . 1 . . . . . . . . 5245 1 52 . 1 1 6 6 DG H4' H 1 4.37 0.05 . 1 . . . . . . . . 5245 1 53 . 1 1 6 6 DG P P 31 -1.31 0.1 . 1 . . . . . . . . 5245 1 54 . 1 1 7 7 DG H8 H 1 7.87 0.05 . 1 . . . . . . . . 5245 1 55 . 1 1 7 7 DG H1' H 1 6.07 0.05 . 1 . . . . . . . . 5245 1 56 . 1 1 7 7 DG H2' H 1 2.68 0.05 . 1 . . . . . . . . 5245 1 57 . 1 1 7 7 DG H2'' H 1 2.61 0.05 . 1 . . . . . . . . 5245 1 58 . 1 1 7 7 DG H3' H 1 4.97 0.05 . 1 . . . . . . . . 5245 1 59 . 1 1 7 7 DG H4' H 1 4.42 0.05 . 1 . . . . . . . . 5245 1 60 . 1 1 7 7 DG P P 31 -0.96 0.1 . 5 . . . . . . . . 5245 1 61 . 1 1 8 8 DC H5 H 1 5.85 0.05 . 1 . . . . . . . . 5245 1 62 . 1 1 8 8 DC H6 H 1 7.74 0.05 . 1 . . . . . . . . 5245 1 63 . 1 1 8 8 DC H1' H 1 6.22 0.05 . 1 . . . . . . . . 5245 1 64 . 1 1 8 8 DC H2' H 1 2.33 0.05 . 1 . . . . . . . . 5245 1 65 . 1 1 8 8 DC H2'' H 1 2.25 0.05 . 1 . . . . . . . . 5245 1 66 . 1 1 8 8 DC H3' H 1 4.55 0.05 . 1 . . . . . . . . 5245 1 67 . 1 1 8 8 DC H4' H 1 4.10 0.05 . 1 . . . . . . . . 5245 1 68 . 1 1 8 8 DC P P 31 -0.61 0.1 . 1 . . . . . . . . 5245 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 5245 _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 . 5245 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 0.05 . 1 . . . . . . . . 5245 2 2 . 2 2 1 1 DC H6 H 1 7.64 0.05 . 1 . . . . . . . . 5245 2 3 . 2 2 1 1 DC H1' H 1 5.97 0.05 . 1 . . . . . . . . 5245 2 4 . 2 2 1 1 DC H2' H 1 2.39 0.05 . 1 . . . . . . . . 5245 2 5 . 2 2 1 1 DC H2'' H 1 2.15 0.05 . 1 . . . . . . . . 5245 2 6 . 2 2 1 1 DC H3' H 1 5.01 0.05 . 1 . . . . . . . . 5245 2 7 . 2 2 1 1 DC H4' H 1 4.16 0.05 . 1 . . . . . . . . 5245 2 8 . 2 2 2 2 CMR H5 H 1 5.76 0.05 . 1 . . . . . . . . 5245 2 9 . 2 2 2 2 CMR H6 H 1 7.48 0.05 . 1 . . . . . . . . 5245 2 10 . 2 2 2 2 CMR H1' H 1 5.38 0.05 . 1 . . . . . . . . 5245 2 11 . 2 2 2 2 CMR H2' H 1 2.13 0.05 . 1 . . . . . . . . 5245 2 12 . 2 2 2 2 CMR H2'' H 1 2.03 0.05 . 1 . . . . . . . . 5245 2 13 . 2 2 2 2 CMR H3' H 1 5.06 0.05 . 1 . . . . . . . . 5245 2 14 . 2 2 2 2 CMR H4' H 1 4.19 0.05 . 1 . . . . . . . . 5245 2 15 . 2 2 2 2 CMR P P 31 35.74 0.1 . 1 . . . . . . . . 5245 2 16 . 2 2 3 3 RMP H2 H 1 7.67 0.05 . 1 . . . . . . . . 5245 2 17 . 2 2 3 3 RMP H8 H 1 8.28 0.05 . 1 . . . . . . . . 5245 2 18 . 2 2 3 3 RMP H1' H 1 5.87 0.05 . 1 . . . . . . . . 5245 2 19 . 2 2 3 3 RMP H2' H 1 2.90 0.05 . 1 . . . . . . . . 5245 2 20 . 2 2 3 3 RMP H2'' H 1 2.69 0.05 . 1 . . . . . . . . 5245 2 21 . 2 2 3 3 RMP H3' H 1 5.39 0.05 . 1 . . . . . . . . 5245 2 22 . 2 2 3 3 RMP H4' H 1 4.52 0.05 . 1 . . . . . . . . 5245 2 23 . 2 2 3 3 RMP P P 31 35.55 0.1 . 1 . . . . . . . . 5245 2 24 . 2 2 4 4 RMP H2 H 1 7.38 0.05 . 1 . . . . . . . . 5245 2 25 . 2 2 4 4 RMP H8 H 1 8.16 0.05 . 1 . . . . . . . . 5245 2 26 . 2 2 4 4 RMP H1' H 1 5.99 0.05 . 1 . . . . . . . . 5245 2 27 . 2 2 4 4 RMP H2' H 1 2.79 0.05 . 1 . . . . . . . . 5245 2 28 . 2 2 4 4 RMP H2'' H 1 2.75 0.05 . 1 . . . . . . . . 5245 2 29 . 2 2 4 4 RMP H3' H 1 5.28 0.05 . 1 . . . . . . . . 5245 2 30 . 2 2 4 4 RMP H4' H 1 4.55 0.05 . 1 . . . . . . . . 5245 2 31 . 2 2 4 4 RMP P P 31 35.92 0.1 . 1 . . . . . . . . 5245 2 32 . 2 2 5 5 RMP H2 H 1 7.21 0.05 . 1 . . . . . . . . 5245 2 33 . 2 2 5 5 RMP H8 H 1 8.04 0.05 . 1 . . . . . . . . 5245 2 34 . 2 2 5 5 RMP H1' H 1 6.07 0.05 . 1 . . . . . . . . 5245 2 35 . 2 2 5 5 RMP H2' H 1 2.71 0.05 . 1 . . . . . . . . 5245 2 36 . 2 2 5 5 RMP H2'' H 1 2.57 0.05 . 1 . . . . . . . . 5245 2 37 . 2 2 5 5 RMP H3' H 1 5.28 0.05 . 1 . . . . . . . . 5245 2 38 . 2 2 5 5 RMP H4' H 1 4.53 0.05 . 1 . . . . . . . . 5245 2 39 . 2 2 5 5 RMP P P 31 35.82 0.1 . 1 . . . . . . . . 5245 2 40 . 2 2 6 6 CMR H5 H 1 5.19 0.05 . 1 . . . . . . . . 5245 2 41 . 2 2 6 6 CMR H6 H 1 7.09 0.05 . 1 . . . . . . . . 5245 2 42 . 2 2 6 6 CMR H1' H 1 5.71 0.05 . 1 . . . . . . . . 5245 2 43 . 2 2 6 6 CMR H2' H 1 2.16 0.05 . 1 . . . . . . . . 5245 2 44 . 2 2 6 6 CMR H2'' H 1 1.74 0.05 . 1 . . . . . . . . 5245 2 45 . 2 2 6 6 CMR H3' H 1 4.98 0.05 . 1 . . . . . . . . 5245 2 46 . 2 2 6 6 CMR H4' H 1 4.29 0.05 . 1 . . . . . . . . 5245 2 47 . 2 2 6 6 CMR P P 31 35.48 0.1 . 1 . . . . . . . . 5245 2 48 . 2 2 7 7 RMP H8 H 1 8.12 0.05 . 1 . . . . . . . . 5245 2 49 . 2 2 7 7 RMP H1' H 1 6.29 0.05 . 1 . . . . . . . . 5245 2 50 . 2 2 7 7 RMP H2' H 1 2.66 0.05 . 1 . . . . . . . . 5245 2 51 . 2 2 7 7 RMP H2'' H 1 2.41 0.05 . 1 . . . . . . . . 5245 2 52 . 2 2 7 7 RMP H3' H 1 4.65 0.05 . 1 . . . . . . . . 5245 2 53 . 2 2 7 7 RMP H4' H 1 4.21 0.05 . 1 . . . . . . . . 5245 2 54 . 2 2 7 7 RMP P P 31 36.10 0.1 . 1 . . . . . . . . 5245 2 stop_ save_