################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36526 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 NOESY' 1 $sample_1 isotropic 36526 1 2 '2D NOESY' 1 $sample_1 isotropic 36526 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 5.748 . . 1 . . . . A 1 DC H1' . 36526 1 2 . 1 . 1 1 1 DC H2' H 1 2.391 . . . . . . . A 1 DC H2' . 36526 1 3 . 1 . 1 1 1 DC H2'' H 1 1.600 . . . . . . . A 1 DC H2'' . 36526 1 4 . 1 . 1 1 1 DC H3' H 1 4.554 . . 1 . . . . A 1 DC H3' . 36526 1 5 . 1 . 1 1 1 DC H4' H 1 3.631 . . 1 . . . . A 1 DC H4' . 36526 1 6 . 1 . 1 1 1 DC H5 H 1 5.703 . . 1 . . . . A 1 DC H5 . 36526 1 7 . 1 . 1 1 1 DC H5' H 1 2.514 . . . . . . . A 1 DC H5' . 36526 1 8 . 1 . 1 1 1 DC H5'' H 1 3.079 . . . . . . . A 1 DC H5'' . 36526 1 9 . 1 . 1 1 1 DC H6 H 1 7.391 . . 1 . . . . A 1 DC H6 . 36526 1 10 . 1 . 1 1 1 DC H41 H 1 6.915 . . . . . . . A 1 DC H41 . 36526 1 11 . 1 . 1 1 1 DC H42 H 1 8.250 . . . . . . . A 1 DC H42 . 36526 1 12 . 1 . 1 2 2 DG H1 H 1 13.195 . . 1 . . . . A 2 DG H1 . 36526 1 13 . 1 . 1 2 2 DG H1' H 1 6.214 . . 1 . . . . A 2 DG H1' . 36526 1 14 . 1 . 1 2 2 DG H2' H 1 2.807 . . . . . . . A 2 DG H2' . 36526 1 15 . 1 . 1 2 2 DG H2'' H 1 2.683 . . . . . . . A 2 DG H2'' . 36526 1 16 . 1 . 1 2 2 DG H3' H 1 5.030 . . 1 . . . . A 2 DG H3' . 36526 1 17 . 1 . 1 2 2 DG H4' H 1 4.180 . . 1 . . . . A 2 DG H4' . 36526 1 18 . 1 . 1 2 2 DG H5' H 1 4.180 . . . . . . . A 2 DG H5' . 36526 1 19 . 1 . 1 2 2 DG H5'' H 1 4.077 . . . . . . . A 2 DG H5'' . 36526 1 20 . 1 . 1 2 2 DG H8 H 1 7.740 . . 1 . . . . A 2 DG H8 . 36526 1 21 . 1 . 1 3 3 DC H1' H 1 5.724 . . 1 . . . . A 3 DC H1' . 36526 1 22 . 1 . 1 3 3 DC H2' H 1 2.555 . . . . . . . A 3 DC H2' . 36526 1 23 . 1 . 1 3 3 DC H2'' H 1 1.663 . . . . . . . A 3 DC H2'' . 36526 1 24 . 1 . 1 3 3 DC H3' H 1 4.785 . . 1 . . . . A 3 DC H3' . 36526 1 25 . 1 . 1 3 3 DC H4' H 1 4.175 . . 1 . . . . A 3 DC H4' . 36526 1 26 . 1 . 1 3 3 DC H5 H 1 5.029 . . 1 . . . . A 3 DC H5 . 36526 1 27 . 1 . 1 3 3 DC H5' H 1 3.724 . . . . . . . A 3 DC H5' . 36526 1 28 . 1 . 1 3 3 DC H5'' H 1 3.848 . . . . . . . A 3 DC H5'' . 36526 1 29 . 1 . 1 3 3 DC H6 H 1 7.329 . . 1 . . . . A 3 DC H6 . 36526 1 30 . 1 . 1 3 3 DC H41 H 1 6.467 . . . . . . . A 3 DC H41 . 36526 1 31 . 1 . 1 3 3 DC H42 H 1 8.353 . . . . . . . A 3 DC H42 . 36526 1 32 . 1 . 1 4 4 SJO H1 H 1 13.080 . . 1 . . . . A 4 SJO H1 . 36526 1 33 . 1 . 1 4 4 SJO H1' H 1 5.876 . . 1 . . . . A 4 SJO H1' . 36526 1 34 . 1 . 1 4 4 SJO H3' H 1 5.174 . . 1 . . . . A 4 SJO H3' . 36526 1 35 . 1 . 1 4 4 SJO H4' H 1 3.848 . . 1 . . . . A 4 SJO H4' . 36526 1 36 . 1 . 1 4 4 SJO H5' H 1 4.012 . . . . . . . A 4 SJO H5' . 36526 1 37 . 1 . 1 4 4 SJO H5'' H 1 4.159 . . . . . . . A 4 SJO H5'' . 36526 1 38 . 1 . 1 4 4 SJO H31 H 1 4.126 . . 1 . . . . A 4 SJO H31 . 36526 1 39 . 1 . 1 4 4 SJO H32 H 1 3.527 . . 1 . . . . A 4 SJO H32 . 36526 1 40 . 1 . 1 4 4 SJO H33 H 1 2.568 . . 1 . . . . A 4 SJO H33 . 36526 1 41 . 1 . 1 5 5 DC H1' H 1 5.753 . . 1 . . . . A 5 DC H1' . 36526 1 42 . 1 . 1 5 5 DC H2' H 1 2.642 . . . . . . . A 5 DC H2' . 36526 1 43 . 1 . 1 5 5 DC H2'' H 1 1.765 . . . . . . . A 5 DC H2'' . 36526 1 44 . 1 . 1 5 5 DC H3' H 1 4.764 . . 1 . . . . A 5 DC H3' . 36526 1 45 . 1 . 1 5 5 DC H4' H 1 3.942 . . 1 . . . . A 5 DC H4' . 36526 1 46 . 1 . 1 5 5 DC H5 H 1 5.190 . . 1 . . . . A 5 DC H5 . 36526 1 47 . 1 . 1 5 5 DC H5' H 1 3.528 . . . . . . . A 5 DC H5' . 36526 1 48 . 1 . 1 5 5 DC H5'' H 1 4.126 . . . . . . . A 5 DC H5'' . 36526 1 49 . 1 . 1 5 5 DC H6 H 1 7.298 . . 1 . . . . A 5 DC H6 . 36526 1 50 . 1 . 1 5 5 DC H41 H 1 6.534 . . . . . . . A 5 DC H41 . 36526 1 51 . 1 . 1 5 5 DC H42 H 1 8.513 . . . . . . . A 5 DC H42 . 36526 1 52 . 1 . 1 6 6 DG H1 H 1 13.210 . . 1 . . . . A 6 DG H1 . 36526 1 53 . 1 . 1 6 6 DG H1' H 1 6.202 . . 1 . . . . A 6 DG H1' . 36526 1 54 . 1 . 1 6 6 DG H2' H 1 3.173 . . . . . . . A 6 DG H2' . 36526 1 55 . 1 . 1 6 6 DG H2'' H 1 2.401 . . . . . . . A 6 DG H2'' . 36526 1 56 . 1 . 1 6 6 DG H3' H 1 4.789 . . 1 . . . . A 6 DG H3' . 36526 1 57 . 1 . 1 6 6 DG H4' H 1 4.181 . . 1 . . . . A 6 DG H4' . 36526 1 58 . 1 . 1 6 6 DG H5' H 1 4.084 . . . . . . . A 6 DG H5' . 36526 1 59 . 1 . 1 6 6 DG H5'' H 1 4.324 . . . . . . . A 6 DG H5'' . 36526 1 60 . 1 . 1 6 6 DG H8 H 1 7.699 . . 1 . . . . A 6 DG H8 . 36526 1 stop_ save_