################################### # 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_+strand _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_+strand _Assigned_chem_shift_list.Entry_ID 4646 _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_ref_1 _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 . 4646 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 H6 H 1 7.62 . . . . . . . . . . . 4646 1 2 . 1 1 1 1 DC H5 H 1 5.92 . . . . . . . . . . . 4646 1 3 . 1 1 1 1 DC H1' H 1 5.64 . . . . . . . . . . . 4646 1 4 . 1 1 1 1 DC H2' H 1 1.85 . . . . . . . . . . . 4646 1 5 . 1 1 1 1 DC H2'' H 1 2.35 . . . . . . . . . . . 4646 1 6 . 1 1 1 1 DC H3' H 1 4.68 . . . . . . . . . . . 4646 1 7 . 1 1 1 1 DC H4' H 1 4.03 . . . . . . . . . . . 4646 1 8 . 1 1 2 2 DA H8 H 1 8.27 . . . . . . . . . . . 4646 1 9 . 1 1 2 2 DA H2 H 1 7.72 . . . . . . . . . . . 4646 1 10 . 1 1 2 2 DA H1' H 1 5.99 . . . . . . . . . . . 4646 1 11 . 1 1 2 2 DA H2' H 1 2.80 . . . . . . . . . . . 4646 1 12 . 1 1 2 2 DA H2'' H 1 2.91 . . . . . . . . . . . 4646 1 13 . 1 1 2 2 DA H3' H 1 5.02 . . . . . . . . . . . 4646 1 14 . 1 1 2 2 DA H4' H 1 4.38 . . . . . . . . . . . 4646 1 15 . 1 1 2 2 DA P P 31 -4.08 . . . . . . . . . . . 4646 1 16 . 1 1 3 3 DG H8 H 1 7.65 . . . . . . . . . . . 4646 1 17 . 1 1 3 3 DG H1' H 1 5.89 . . . . . . . . . . . 4646 1 18 . 1 1 3 3 DG H2' H 1 2.48 . . . . . . . . . . . 4646 1 19 . 1 1 3 3 DG H2'' H 1 2.72 . . . . . . . . . . . 4646 1 20 . 1 1 3 3 DG H3' H 1 4.91 . . . . . . . . . . . 4646 1 21 . 1 1 3 3 DG H4' H 1 4.40 . . . . . . . . . . . 4646 1 22 . 1 1 3 3 DG P P 31 -4.05 . . . . . . . . . . . 4646 1 23 . 1 1 4 4 DT H6 H 1 7.05 . . . . . . . . . . . 4646 1 24 . 1 1 4 4 DT H71 H 1 1.29 . . . . . . . . . . . 4646 1 25 . 1 1 4 4 DT H72 H 1 1.29 . . . . . . . . . . . 4646 1 26 . 1 1 4 4 DT H73 H 1 1.29 . . . . . . . . . . . 4646 1 27 . 1 1 4 4 DT H1' H 1 5.78 . . . . . . . . . . . 4646 1 28 . 1 1 4 4 DT H2' H 1 1.97 . . . . . . . . . . . 4646 1 29 . 1 1 4 4 DT H2'' H 1 2.40 . . . . . . . . . . . 4646 1 30 . 1 1 4 4 DT H3' H 1 4.84 . . . . . . . . . . . 4646 1 31 . 1 1 4 4 DT H4' H 1 4.20 . . . . . . . . . . . 4646 1 32 . 1 1 4 4 DT P P 31 -4.48 . . . . . . . . . . . 4646 1 33 . 1 1 5 5 DG H8 H 1 7.78 . . . . . . . . . . . 4646 1 34 . 1 1 5 5 DG H1' H 1 5.63 . . . . . . . . . . . 4646 1 35 . 1 1 5 5 DG H3' H 1 4.98 . . . . . . . . . . . 4646 1 36 . 1 1 5 5 DG H4' H 1 4.31 . . . . . . . . . . . 4646 1 37 . 1 1 5 5 DG P P 31 -4.05 . . . . . . . . . . . 4646 1 38 . 1 1 6 6 2AR H8 H 1 7.74 . . . . . . . . . . . 4646 1 39 . 1 1 6 6 2AR H2 H 1 7.53 . . . . . . . . . . . 4646 1 40 . 1 1 6 6 2AR H1' H 1 4.65 . . . . . . . . . . . 4646 1 41 . 1 1 6 6 2AR H2' H 1 2.47 . . . . . . . . . . . 4646 1 42 . 1 1 6 6 2AR H2'' H 1 2.35 . . . . . . . . . . . 4646 1 43 . 1 1 6 6 2AR H3' H 1 4.74 . . . . . . . . . . . 4646 1 44 . 1 1 6 6 2AR P P 31 -3.55 . . . . . . . . . . . 4646 1 45 . 1 1 7 7 DG H8 H 1 7.43 . . . . . . . . . . . 4646 1 46 . 1 1 7 7 DG H1' H 1 5.84 . . . . . . . . . . . 4646 1 47 . 1 1 7 7 DG H2' H 1 2.44 . . . . . . . . . . . 4646 1 48 . 1 1 7 7 DG H2'' H 1 2.65 . . . . . . . . . . . 4646 1 49 . 1 1 7 7 DG H3' H 1 4.34 . . . . . . . . . . . 4646 1 50 . 1 1 7 7 DG P P 31 -3.52 . . . . . . . . . . . 4646 1 51 . 1 1 8 8 DT H6 H 1 7.25 . . . . . . . . . . . 4646 1 52 . 1 1 8 8 DT H71 H 1 1.16 . . . . . . . . . . . 4646 1 53 . 1 1 8 8 DT H72 H 1 1.16 . . . . . . . . . . . 4646 1 54 . 1 1 8 8 DT H73 H 1 1.16 . . . . . . . . . . . 4646 1 55 . 1 1 8 8 DT H1' H 1 5.98 . . . . . . . . . . . 4646 1 56 . 1 1 8 8 DT H2' H 1 2.09 . . . . . . . . . . . 4646 1 57 . 1 1 8 8 DT H2'' H 1 2.49 . . . . . . . . . . . 4646 1 58 . 1 1 8 8 DT H3' H 1 4.81 . . . . . . . . . . . 4646 1 59 . 1 1 8 8 DT P P 31 -4.56 . . . . . . . . . . . 4646 1 60 . 1 1 9 9 DC H6 H 1 7.51 . . . . . . . . . . . 4646 1 61 . 1 1 9 9 DC H5 H 1 5.64 . . . . . . . . . . . 4646 1 62 . 1 1 9 9 DC H1' H 1 5.58 . . . . . . . . . . . 4646 1 63 . 1 1 9 9 DC H2' H 1 2.06 . . . . . . . . . . . 4646 1 64 . 1 1 9 9 DC H2'' H 1 2.38 . . . . . . . . . . . 4646 1 65 . 1 1 9 9 DC H3' H 1 4.82 . . . . . . . . . . . 4646 1 66 . 1 1 9 9 DC H4' H 1 4.10 . . . . . . . . . . . 4646 1 67 . 1 1 9 9 DC P P 31 -4.42 . . . . . . . . . . . 4646 1 68 . 1 1 10 10 DA H8 H 1 8.26 . . . . . . . . . . . 4646 1 69 . 1 1 10 10 DA H2 H 1 7.83 . . . . . . . . . . . 4646 1 70 . 1 1 10 10 DA H1' H 1 6.24 . . . . . . . . . . . 4646 1 71 . 1 1 10 10 DA H2' H 1 2.68 . . . . . . . . . . . 4646 1 72 . 1 1 10 10 DA H2'' H 1 2.86 . . . . . . . . . . . 4646 1 73 . 1 1 10 10 DA H3' H 1 5.00 . . . . . . . . . . . 4646 1 74 . 1 1 10 10 DA H4' H 1 4.16 . . . . . . . . . . . 4646 1 75 . 1 1 11 11 DC H6 H 1 7.35 . . . . . . . . . . . 4646 1 76 . 1 1 11 11 DC H5 H 1 5.38 . . . . . . . . . . . 4646 1 77 . 1 1 11 11 DC H1' H 1 6.06 . . . . . . . . . . . 4646 1 78 . 1 1 11 11 DC H2' H 1 2.10 . . . . . . . . . . . 4646 1 79 . 1 1 11 11 DC H3' H 1 4.46 . . . . . . . . . . . 4646 1 80 . 1 1 11 11 DC P P 31 -4.17 . . . . . . . . . . . 4646 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_-strand _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_-strand _Assigned_chem_shift_list.Entry_ID 4646 _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_ref_1 _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 . 4646 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 DG H8 H 1 7.93 . . . . . . . . . . . 4646 2 2 . 2 2 1 1 DG H1' H 1 5.99 . . . . . . . . . . . 4646 2 3 . 2 2 1 1 DG H2' H 1 2.60 . . . . . . . . . . . 4646 2 4 . 2 2 1 1 DG H2'' H 1 2.78 . . . . . . . . . . . 4646 2 5 . 2 2 1 1 DG H4' H 1 4.21 . . . . . . . . . . . 4646 2 6 . 2 2 2 2 DT H6 H 1 7.30 . . . . . . . . . . . 4646 2 7 . 2 2 2 2 DT H71 H 1 1.37 . . . . . . . . . . . 4646 2 8 . 2 2 2 2 DT H72 H 1 1.37 . . . . . . . . . . . 4646 2 9 . 2 2 2 2 DT H73 H 1 1.37 . . . . . . . . . . . 4646 2 10 . 2 2 2 2 DT H1' H 1 5.82 . . . . . . . . . . . 4646 2 11 . 2 2 2 2 DT H2' H 1 2.10 . . . . . . . . . . . 4646 2 12 . 2 2 2 2 DT H2'' H 1 2.45 . . . . . . . . . . . 4646 2 13 . 2 2 2 2 DT H3' H 1 4.88 . . . . . . . . . . . 4646 2 14 . 2 2 2 2 DT H4' H 1 4.20 . . . . . . . . . . . 4646 2 15 . 2 2 3 3 DG H8 H 1 7.86 . . . . . . . . . . . 4646 2 16 . 2 2 3 3 DG H1' H 1 5.57 . . . . . . . . . . . 4646 2 17 . 2 2 3 3 DG H2' H 1 2.67 . . . . . . . . . . . 4646 2 18 . 2 2 3 3 DG H2'' H 1 2.75 . . . . . . . . . . . 4646 2 19 . 2 2 3 3 DG H3' H 1 5.00 . . . . . . . . . . . 4646 2 20 . 2 2 3 3 DG H4' H 1 4.33 . . . . . . . . . . . 4646 2 21 . 2 2 3 3 DG P P 31 -4.19 . . . . . . . . . . . 4646 2 22 . 2 2 4 4 DA H8 H 1 8.12 . . . . . . . . . . . 4646 2 23 . 2 2 4 4 DA H2 H 1 7.74 . . . . . . . . . . . 4646 2 24 . 2 2 4 4 DA H1' H 1 6.18 . . . . . . . . . . . 4646 2 25 . 2 2 4 4 DA H2' H 1 2.70 . . . . . . . . . . . 4646 2 26 . 2 2 4 4 DA H2'' H 1 2.86 . . . . . . . . . . . 4646 2 27 . 2 2 4 4 DA H3' H 1 4.98 . . . . . . . . . . . 4646 2 28 . 2 2 4 4 DA H4' H 1 4.46 . . . . . . . . . . . 4646 2 29 . 2 2 4 4 DA P P 31 -4.17 . . . . . . . . . . . 4646 2 30 . 2 2 5 5 DC H6 H 1 7.11 . . . . . . . . . . . 4646 2 31 . 2 2 5 5 DC H5 H 1 5.15 . . . . . . . . . . . 4646 2 32 . 2 2 5 5 DC H1' H 1 5.67 . . . . . . . . . . . 4646 2 33 . 2 2 5 5 DC H2' H 1 1.85 . . . . . . . . . . . 4646 2 34 . 2 2 5 5 DC H2'' H 1 2.36 . . . . . . . . . . . 4646 2 35 . 2 2 5 5 DC H3' H 1 4.67 . . . . . . . . . . . 4646 2 36 . 2 2 5 5 DC H4' H 1 4.30 . . . . . . . . . . . 4646 2 37 . 2 2 5 5 DC P P 31 -4.33 . . . . . . . . . . . 4646 2 38 . 2 2 6 6 8OG H1' H 1 5.77 . . . . . . . . . . . 4646 2 39 . 2 2 6 6 8OG H2' H 1 3.38 . . . . . . . . . . . 4646 2 40 . 2 2 6 6 8OG H2'' H 1 2.27 . . . . . . . . . . . 4646 2 41 . 2 2 6 6 8OG H3' H 1 4.87 . . . . . . . . . . . 4646 2 42 . 2 2 6 6 8OG P P 31 -3.94 . . . . . . . . . . . 4646 2 43 . 2 2 7 7 DC H6 H 1 7.40 . . . . . . . . . . . 4646 2 44 . 2 2 7 7 DC H5 H 1 5.43 . . . . . . . . . . . 4646 2 45 . 2 2 7 7 DC H1' H 1 5.55 . . . . . . . . . . . 4646 2 46 . 2 2 7 7 DC H2' H 1 1.95 . . . . . . . . . . . 4646 2 47 . 2 2 7 7 DC H2'' H 1 2.34 . . . . . . . . . . . 4646 2 48 . 2 2 7 7 DC H3' H 1 4.80 . . . . . . . . . . . 4646 2 49 . 2 2 7 7 DC H4' H 1 4.20 . . . . . . . . . . . 4646 2 50 . 2 2 7 7 DC P P 31 -4.33 . . . . . . . . . . . 4646 2 51 . 2 2 8 8 DA H8 H 1 8.26 . . . . . . . . . . . 4646 2 52 . 2 2 8 8 DA H2 H 1 7.59 . . . . . . . . . . . 4646 2 53 . 2 2 8 8 DA H1' H 1 6.19 . . . . . . . . . . . 4646 2 54 . 2 2 8 8 DA H2' H 1 2.74 . . . . . . . . . . . 4646 2 55 . 2 2 8 8 DA H2'' H 1 2.88 . . . . . . . . . . . 4646 2 56 . 2 2 8 8 DA H3' H 1 5.00 . . . . . . . . . . . 4646 2 57 . 2 2 8 8 DA H4' H 1 4.49 . . . . . . . . . . . 4646 2 58 . 2 2 8 8 DA P P 31 -4.17 . . . . . . . . . . . 4646 2 59 . 2 2 9 9 DC H6 H 1 7.27 . . . . . . . . . . . 4646 2 60 . 2 2 9 9 DC H5 H 1 5.24 . . . . . . . . . . . 4646 2 61 . 2 2 9 9 DC H1' H 1 5.82 . . . . . . . . . . . 4646 2 62 . 2 2 9 9 DC H2' H 1 1.90 . . . . . . . . . . . 4646 2 63 . 2 2 9 9 DC H2'' H 1 2.26 . . . . . . . . . . . 4646 2 64 . 2 2 9 9 DC H3' H 1 4.70 . . . . . . . . . . . 4646 2 65 . 2 2 9 9 DC H4' H 1 4.28 . . . . . . . . . . . 4646 2 66 . 2 2 9 9 DC P P 31 -4.33 . . . . . . . . . . . 4646 2 67 . 2 2 10 10 DT H6 H 1 7.26 . . . . . . . . . . . 4646 2 68 . 2 2 10 10 DT H71 H 1 1.63 . . . . . . . . . . . 4646 2 69 . 2 2 10 10 DT H72 H 1 1.63 . . . . . . . . . . . 4646 2 70 . 2 2 10 10 DT H73 H 1 1.63 . . . . . . . . . . . 4646 2 71 . 2 2 10 10 DT H1' H 1 5.81 . . . . . . . . . . . 4646 2 72 . 2 2 10 10 DT H2' H 1 1.92 . . . . . . . . . . . 4646 2 73 . 2 2 10 10 DT H2'' H 1 2.26 . . . . . . . . . . . 4646 2 74 . 2 2 10 10 DT H3' H 1 4.82 . . . . . . . . . . . 4646 2 75 . 2 2 10 10 DT P P 31 -4.39 . . . . . . . . . . . 4646 2 76 . 2 2 11 11 DG H8 H 1 7.90 . . . . . . . . . . . 4646 2 77 . 2 2 11 11 DG H1' H 1 6.13 . . . . . . . . . . . 4646 2 78 . 2 2 11 11 DG H2' H 1 2.61 . . . . . . . . . . . 4646 2 79 . 2 2 11 11 DG H2'' H 1 2.35 . . . . . . . . . . . 4646 2 80 . 2 2 11 11 DG H3' H 1 4.67 . . . . . . . . . . . 4646 2 81 . 2 2 11 11 DG H4' H 1 4.15 . . . . . . . . . . . 4646 2 stop_ save_