################################### # 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 17885 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $7amG_sample_conditions _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' . . . 17885 1 2 '2D 1H-1H COSY' . . . 17885 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.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 DG H1' H 1 5.495 . . . . . . . A 1 DG H1' . 17885 1 2 . 1 1 1 1 DG H2' H 1 2.389 . . . . . . . A 1 DG H2' . 17885 1 3 . 1 1 1 1 DG H2'' H 1 2.588 . . 2 . . . . A 1 DG H2'' . 17885 1 4 . 1 1 1 1 DG H3' H 1 4.765 . . . . . . . A 1 DG H3' . 17885 1 5 . 1 1 1 1 DG H8 H 1 7.802 . . 1 . . . . A 1 DG H8 . 17885 1 6 . 1 1 2 2 DA H1' H 1 5.894 . . . . . . . A 2 DA H1' . 17885 1 7 . 1 1 2 2 DA H2 H 1 7.707 . . 1 . . . . A 2 DA H2 . 17885 1 8 . 1 1 2 2 DA H2' H 1 2.699 . . . . . . . A 2 DA H2' . 17885 1 9 . 1 1 2 2 DA H2'' H 1 2.833 . . 2 . . . . A 2 DA H2'' . 17885 1 10 . 1 1 2 2 DA H3' H 1 4.981 . . . . . . . A 2 DA H3' . 17885 1 11 . 1 1 2 2 DA H8 H 1 8.127 . . 1 . . . . A 2 DA H8 . 17885 1 12 . 1 1 3 3 DG H1' H 1 5.450 . . . . . . . A 3 DG H1' . 17885 1 13 . 1 1 3 3 DG H2' H 1 2.521 . . . . . . . A 3 DG H2' . 17885 1 14 . 1 1 3 3 DG H2'' H 1 2.640 . . 2 . . . . A 3 DG H2'' . 17885 1 15 . 1 1 3 3 DG H3' H 1 4.943 . . . . . . . A 3 DG H3' . 17885 1 16 . 1 1 3 3 DG H8 H 1 7.641 . . 1 . . . . A 3 DG H8 . 17885 1 17 . 1 1 4 4 DA H1' H 1 6.143 . . . . . . . A 4 DA H1' . 17885 1 18 . 1 1 4 4 DA H2 H 1 7.726 . . 1 . . . . A 4 DA H2 . 17885 1 19 . 1 1 4 4 DA H2' H 1 2.726 . . . . . . . A 4 DA H2' . 17885 1 20 . 1 1 4 4 DA H2'' H 1 2.669 . . 2 . . . . A 4 DA H2'' . 17885 1 21 . 1 1 4 4 DA H3' H 1 4.964 . . . . . . . A 4 DA H3' . 17885 1 22 . 1 1 4 4 DA H5' H 1 4.400 . . . . . . . A 4 DA H5' . 17885 1 23 . 1 1 4 4 DA H8 H 1 8.019 . . 1 . . . . A 4 DA H8 . 17885 1 24 . 1 1 5 5 2LA H1' H 1 5.492 . . . . . . . A 5 2LA H1' . 17885 1 25 . 1 1 5 5 2LA H10 H 1 3.638 . . . . . . . A 5 2LA H10 . 17885 1 26 . 1 1 5 5 2LA H10A H 1 3.467 . . . . . . . A 5 2LA H10A . 17885 1 27 . 1 1 5 5 2LA H2' H 1 2.229 . . . . . . . A 5 2LA H2' . 17885 1 28 . 1 1 5 5 2LA H2'' H 1 2.214 . . . . . . . A 5 2LA H2'' . 17885 1 29 . 1 1 5 5 2LA H3' H 1 4.822 . . . . . . . A 5 2LA H3' . 17885 1 30 . 1 1 5 5 2LA H8 H 1 6.507 . . . . . . . A 5 2LA H8 . 17885 1 31 . 1 1 6 6 DC H1' H 1 5.781 . . . . . . . A 6 DC H1' . 17885 1 32 . 1 1 6 6 DC H2' H 1 1.856 . . . . . . . A 6 DC H2' . 17885 1 33 . 1 1 6 6 DC H2'' H 1 2.363 . . 2 . . . . A 6 DC H2'' . 17885 1 34 . 1 1 6 6 DC H3' H 1 4.771 . . . . . . . A 6 DC H3' . 17885 1 35 . 1 1 6 6 DC H5 H 1 5.149 . . 1 . . . . A 6 DC H5 . 17885 1 36 . 1 1 6 6 DC H6 H 1 7.255 . . 1 . . . . A 6 DC H6 . 17885 1 37 . 1 1 7 7 DG H1' H 1 5.863 . . . . . . . A 7 DG H1' . 17885 1 38 . 1 1 7 7 DG H2' H 1 2.595 . . . . . . . A 7 DG H2' . 17885 1 39 . 1 1 7 7 DG H2'' H 1 2.671 . . 2 . . . . A 7 DG H2'' . 17885 1 40 . 1 1 7 7 DG H3' H 1 4.914 . . . . . . . A 7 DG H3' . 17885 1 41 . 1 1 7 7 DG H8 H 1 7.797 . . 1 . . . . A 7 DG H8 . 17885 1 42 . 1 1 8 8 DC H1' H 1 5.839 . . . . . . . A 8 DC H1' . 17885 1 43 . 1 1 8 8 DC H2' H 1 1.995 . . . . . . . A 8 DC H2' . 17885 1 44 . 1 1 8 8 DC H2'' H 1 2.464 . . 2 . . . . A 8 DC H2'' . 17885 1 45 . 1 1 8 8 DC H3' H 1 4.649 . . . . . . . A 8 DC H3' . 17885 1 46 . 1 1 8 8 DC H5 H 1 5.341 . . 1 . . . . A 8 DC H5 . 17885 1 47 . 1 1 8 8 DC H6 H 1 7.347 . . 1 . . . . A 8 DC H6 . 17885 1 48 . 1 1 9 9 DT H1' H 1 6.059 . . . . . . . A 9 DT H1' . 17885 1 49 . 1 1 9 9 DT H2' H 1 2.125 . . . . . . . A 9 DT H2' . 17885 1 50 . 1 1 9 9 DT H2'' H 1 2.246 . . 2 . . . . A 9 DT H2'' . 17885 1 51 . 1 1 9 9 DT H3' H 1 4.851 . . . . . . . A 9 DT H3' . 17885 1 52 . 1 1 9 9 DT H6 H 1 7.445 . . 1 . . . . A 9 DT H6 . 17885 1 53 . 1 1 9 9 DT H71 H 1 1.514 . . 1 . . . . A 9 DT H7 . 17885 1 54 . 1 1 9 9 DT H72 H 1 1.514 . . 1 . . . . A 9 DT H7 . 17885 1 55 . 1 1 9 9 DT H73 H 1 1.514 . . 1 . . . . A 9 DT H7 . 17885 1 56 . 1 1 10 10 DC H1' H 1 5.970 . . . . . . . A 10 DC H1' . 17885 1 57 . 1 1 10 10 DC H2' H 1 2.499 . . . . . . . A 10 DC H2' . 17885 1 58 . 1 1 10 10 DC H2'' H 1 2.491 . . 2 . . . . A 10 DC H2'' . 17885 1 59 . 1 1 10 10 DC H3' H 1 4.743 . . . . . . . A 10 DC H3' . 17885 1 60 . 1 1 10 10 DC H5 H 1 5.641 . . 1 . . . . A 10 DC H5 . 17885 1 61 . 1 1 10 10 DC H6 H 1 7.587 . . 1 . . . . A 10 DC H6 . 17885 1 62 . 1 1 11 11 DT H1' H 1 6.073 . . . . . . . A 11 DT H1' . 17885 1 63 . 1 1 11 11 DT H2' H 1 2.152 . . . . . . . A 11 DT H2' . 17885 1 64 . 1 1 11 11 DT H2'' H 1 2.243 . . 2 . . . . A 11 DT H2'' . 17885 1 65 . 1 1 11 11 DT H3' H 1 4.841 . . . . . . . A 11 DT H3' . 17885 1 66 . 1 1 11 11 DT H6 H 1 7.453 . . 1 . . . . A 11 DT H6 . 17885 1 67 . 1 1 11 11 DT H71 H 1 1.703 . . 1 . . . . A 11 DT H7 . 17885 1 68 . 1 1 11 11 DT H72 H 1 1.703 . . 1 . . . . A 11 DT H7 . 17885 1 69 . 1 1 11 11 DT H73 H 1 1.703 . . 1 . . . . A 11 DT H7 . 17885 1 70 . 1 1 12 12 DC H1' H 1 6.245 . . . . . . . A 12 DC H1' . 17885 1 71 . 1 1 12 12 DC H3' H 1 4.534 . . . . . . . A 12 DC H3' . 17885 1 72 . 1 1 12 12 DC H5 H 1 5.838 . . 1 . . . . A 12 DC H5 . 17885 1 73 . 1 1 12 12 DC H6 H 1 7.646 . . 1 . . . . A 12 DC H6 . 17885 1 stop_ save_