################################### # 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16055 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_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 '2D 1H-1H NOESY' . . . 16055 1 2 '2D 1H-1H TOCSY' . . . 16055 1 3 '2D DQF-COSY' . . . 16055 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 H1' H 1 6.48 0.01 . 1 . . . . 1 C H1' . 16055 1 2 . 1 1 1 1 DC H2' H 1 2.26 0.01 . 1 . . . . 1 C H2' . 16055 1 3 . 1 1 1 1 DC H2'' H 1 2.59 0.01 . 1 . . . . 1 C H2'' . 16055 1 4 . 1 1 1 1 DC H3' H 1 4.57 0.01 . 1 . . . . 1 C H3' . 16055 1 5 . 1 1 1 1 DC H4' H 1 4.18 0.01 . 1 . . . . 1 C H4' . 16055 1 6 . 1 1 1 1 DC H5 H 1 6.11 0.01 . 1 . . . . 1 C H5 . 16055 1 7 . 1 1 1 1 DC H6 H 1 8.02 0.01 . 1 . . . . 1 C H6 . 16055 1 8 . 1 1 2 2 DG H1 H 1 13.45 0.01 . 1 . . . . 2 G H1 . 16055 1 9 . 1 1 2 2 DG H1' H 1 6.24 0.01 . 1 . . . . 2 G H1' . 16055 1 10 . 1 1 2 2 DG H2' H 1 2.77 0.01 . 1 . . . . 2 G H2' . 16055 1 11 . 1 1 2 2 DG H2'' H 1 2.97 0.01 . 1 . . . . 2 G H2'' . 16055 1 12 . 1 1 2 2 DG H3' H 1 5.02 0.01 . 1 . . . . 2 G H3' . 16055 1 13 . 1 1 2 2 DG H4' H 1 4.58 0.01 . 1 . . . . 2 G H4' . 16055 1 14 . 1 1 2 2 DG H5' H 1 4.03 0.01 . 2 . . . . 2 G H5' . 16055 1 15 . 1 1 2 2 DG H5'' H 1 4.23 0.01 . 2 . . . . 2 G H5'' . 16055 1 16 . 1 1 2 2 DG H8 H 1 8.14 0.01 . 1 . . . . 2 G H8 . 16055 1 17 . 1 1 2 2 DG H21 H 1 5.91 0.01 . 1 . . . . 2 G H21 . 16055 1 18 . 1 1 2 2 DG H22 H 1 9.18 0.01 . 1 . . . . 2 G H22 . 16055 1 19 . 1 1 3 3 DC H1' H 1 6.28 0.01 . 1 . . . . 3 C H1' . 16055 1 20 . 1 1 3 3 DC H2' H 1 2.33 0.01 . 1 . . . . 3 C H2' . 16055 1 21 . 1 1 3 3 DC H2'' H 1 2.44 0.01 . 1 . . . . 3 C H2'' . 16055 1 22 . 1 1 3 3 DC H3' H 1 4.98 0.01 . 1 . . . . 3 C H3' . 16055 1 23 . 1 1 3 3 DC H4' H 1 4.31 0.01 . 1 . . . . 3 C H4' . 16055 1 24 . 1 1 3 3 DC H5 H 1 5.38 0.01 . 1 . . . . 3 C H5 . 16055 1 25 . 1 1 3 3 DC H6 H 1 7.43 0.01 . 1 . . . . 3 C H6 . 16055 1 26 . 1 1 3 3 DC H41 H 1 6.53 0.01 . 1 . . . . 3 C H41 . 16055 1 27 . 1 1 3 3 DC H42 H 1 8.79 0.01 . 1 . . . . 3 C H42 . 16055 1 28 . 1 1 4 4 DT H1' H 1 5.98 0.01 . 1 . . . . 4 T H1' . 16055 1 29 . 1 1 4 4 DT H2' H 1 1.88 0.01 . 1 . . . . 4 T H2' . 16055 1 30 . 1 1 4 4 DT H2'' H 1 2.39 0.01 . 1 . . . . 4 T H2'' . 16055 1 31 . 1 1 4 4 DT H3 H 1 10.50 0.01 . 1 . . . . 4 T H3 . 16055 1 32 . 1 1 4 4 DT H3' H 1 4.71 0.01 . 1 . . . . 4 T H3' . 16055 1 33 . 1 1 4 4 DT H4' H 1 3.78 0.01 . 1 . . . . 4 T H4' . 16055 1 34 . 1 1 4 4 DT H5' H 1 3.78 0.01 . 2 . . . . 4 T H5' . 16055 1 35 . 1 1 4 4 DT H5'' H 1 3.91 0.01 . 2 . . . . 4 T H5'' . 16055 1 36 . 1 1 4 4 DT H6 H 1 7.53 0.01 . 1 . . . . 4 T H6 . 16055 1 37 . 1 1 4 4 DT H71 H 1 1.66 0.01 . 1 . . . . 4 T H7 . 16055 1 38 . 1 1 4 4 DT H72 H 1 1.66 0.01 . 1 . . . . 4 T H7 . 16055 1 39 . 1 1 4 4 DT H73 H 1 1.66 0.01 . 1 . . . . 4 T H7 . 16055 1 40 . 1 1 5 5 DC H1' H 1 6.44 0.01 . 1 . . . . 5 C H1' . 16055 1 41 . 1 1 5 5 DC H2' H 1 2.26 0.01 . 1 . . . . 5 C H2' . 16055 1 42 . 1 1 5 5 DC H2'' H 1 2.60 0.01 . 1 . . . . 5 C H2'' . 16055 1 43 . 1 1 5 5 DC H3' H 1 4.63 0.01 . 1 . . . . 5 C H3' . 16055 1 44 . 1 1 5 5 DC H5 H 1 6.11 0.01 . 1 . . . . 5 C H5 . 16055 1 45 . 1 1 5 5 DC H6 H 1 8.02 0.01 . 1 . . . . 5 C H6 . 16055 1 46 . 1 1 6 6 DC H1' H 1 6.31 0.01 . 1 . . . . 6 C H1' . 16055 1 47 . 1 1 6 6 DC H2' H 1 2.22 0.01 . 1 . . . . 6 C H2' . 16055 1 48 . 1 1 6 6 DC H2'' H 1 2.73 0.01 . 1 . . . . 6 C H2'' . 16055 1 49 . 1 1 6 6 DC H3' H 1 4.93 0.01 . 1 . . . . 6 C H3' . 16055 1 50 . 1 1 6 6 DC H4' H 1 4.37 0.01 . 1 . . . . 6 C H4' . 16055 1 51 . 1 1 6 6 DC H5 H 1 5.98 0.01 . 1 . . . . 6 C H5 . 16055 1 52 . 1 1 6 6 DC H5' H 1 4.05 0.01 . 2 . . . . 6 C H5' . 16055 1 53 . 1 1 6 6 DC H5'' H 1 4.18 0.01 . 2 . . . . 6 C H5'' . 16055 1 54 . 1 1 6 6 DC H6 H 1 7.74 0.01 . 1 . . . . 6 C H6 . 16055 1 55 . 1 1 6 6 DC H41 H 1 6.99 0.01 . 1 . . . . 6 C H41 . 16055 1 56 . 1 1 6 6 DC H42 H 1 9.14 0.01 . 1 . . . . 6 C H42 . 16055 1 57 . 1 1 7 7 DG H1 H 1 13.59 0.01 . 1 . . . . 7 G H1 . 16055 1 58 . 1 1 7 7 DG H1' H 1 6.29 0.01 . 1 . . . . 7 G H1' . 16055 1 59 . 1 1 7 7 DG H2' H 1 2.80 0.01 . 1 . . . . 7 G H2' . 16055 1 60 . 1 1 7 7 DG H2'' H 1 2.53 0.01 . 1 . . . . 7 G H2'' . 16055 1 61 . 1 1 7 7 DG H3' H 1 5.13 0.01 . 1 . . . . 7 G H3' . 16055 1 62 . 1 1 7 7 DG H4' H 1 4.80 0.01 . 1 . . . . 7 G H4' . 16055 1 63 . 1 1 7 7 DG H5' H 1 4.22 0.01 . 2 . . . . 7 G H5' . 16055 1 64 . 1 1 7 7 DG H5'' H 1 4.33 0.01 . 2 . . . . 7 G H5'' . 16055 1 65 . 1 1 7 7 DG H8 H 1 7.92 0.01 . 1 . . . . 7 G H8 . 16055 1 66 . 1 1 7 7 DG H21 H 1 7.02 0.01 . 1 . . . . 7 G H21 . 16055 1 67 . 1 1 7 7 DG H22 H 1 9.12 0.01 . 1 . . . . 7 G H22 . 16055 1 68 . 1 1 8 8 DT H1' H 1 5.93 0.01 . 1 . . . . 8 T H1' . 16055 1 69 . 1 1 8 8 DT H2' H 1 2.40 0.01 . 1 . . . . 8 T H2' . 16055 1 70 . 1 1 8 8 DT H2'' H 1 2.40 0.01 . 1 . . . . 8 T H2'' . 16055 1 71 . 1 1 8 8 DT H3 H 1 10.80 0.01 . 1 . . . . 8 T H3 . 16055 1 72 . 1 1 8 8 DT H3' H 1 4.64 0.01 . 1 . . . . 8 T H3' . 16055 1 73 . 1 1 8 8 DT H4' H 1 3.46 0.01 . 1 . . . . 8 T H4' . 16055 1 74 . 1 1 8 8 DT H5' H 1 3.23 0.01 . 2 . . . . 8 T H5' . 16055 1 75 . 1 1 8 8 DT H5'' H 1 3.63 0.01 . 2 . . . . 8 T H5'' . 16055 1 76 . 1 1 8 8 DT H6 H 1 7.42 0.01 . 1 . . . . 8 T H6 . 16055 1 77 . 1 1 8 8 DT H71 H 1 1.86 0.01 . 1 . . . . 8 T H7 . 16055 1 78 . 1 1 8 8 DT H72 H 1 1.86 0.01 . 1 . . . . 8 T H7 . 16055 1 79 . 1 1 8 8 DT H73 H 1 1.86 0.01 . 1 . . . . 8 T H7 . 16055 1 stop_ save_