################################### # 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 18780 _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 0.01 _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' . . . 18780 1 2 '2D TOCSY' . . . 18780 1 3 '2D DQF-COSY' . . . 18780 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 5.60 0.01 . 1 . . . B 1 DC H1' . 18780 1 2 . 1 1 1 1 DC H2' H 1 1.68 0.01 . 1 . . . B 1 DC H2' . 18780 1 3 . 1 1 1 1 DC H2'' H 1 2.20 0.01 . 1 . . . B 1 DC H2'' . 18780 1 4 . 1 1 1 1 DC H3' H 1 4.55 0.01 . 1 . . . B 1 DC H3' . 18780 1 5 . 1 1 1 1 DC H4' H 1 3.93 0.01 . 1 . . . B 1 DC H4' . 18780 1 6 . 1 1 1 1 DC H5 H 1 5.80 0.01 . 1 . . . B 1 DC H5 . 18780 1 7 . 1 1 1 1 DC H6 H 1 7.48 0.01 . 1 . . . B 1 DC H6 . 18780 1 8 . 1 1 2 2 DG H1' H 1 5.17 0.01 . 1 . . . B 2 DG H1' . 18780 1 9 . 1 1 2 2 DG H2' H 1 2.53 0.01 . 1 . . . B 2 DG H2' . 18780 1 10 . 1 1 2 2 DG H2'' H 1 2.57 0.01 . 1 . . . B 2 DG H2'' . 18780 1 11 . 1 1 2 2 DG H3' H 1 4.85 0.01 . 1 . . . B 2 DG H3' . 18780 1 12 . 1 1 2 2 DG H4' H 1 4.14 0.01 . 1 . . . B 2 DG H4' . 18780 1 13 . 1 1 2 2 DG H8 H 1 7.81 0.01 . 1 . . . B 2 DG H8 . 18780 1 14 . 1 1 3 3 DA H1' H 1 5.77 0.01 . 1 . . . B 3 DA H1' . 18780 1 15 . 1 1 3 3 DA H2 H 1 7.29 0.01 . 1 . . . B 3 DA H2 . 18780 1 16 . 1 1 3 3 DA H2' H 1 2.57 0.01 . 1 . . . B 3 DA H2' . 18780 1 17 . 1 1 3 3 DA H2'' H 1 2.73 0.01 . 1 . . . B 3 DA H2'' . 18780 1 18 . 1 1 3 3 DA H3' H 1 4.95 0.01 . 1 . . . B 3 DA H3' . 18780 1 19 . 1 1 3 3 DA H4' H 1 4.30 0.01 . 1 . . . B 3 DA H4' . 18780 1 20 . 1 1 3 3 DA H8 H 1 8.04 0.01 . 1 . . . B 3 DA H8 . 18780 1 21 . 1 1 4 4 DA H1' H 1 5.80 0.01 . 1 . . . B 4 DA H1' . 18780 1 22 . 1 1 4 4 DA H2 H 1 7.25 0.01 . 1 . . . B 4 DA H2 . 18780 1 23 . 1 1 4 4 DA H2' H 1 2.40 0.01 . 1 . . . B 4 DA H2' . 18780 1 24 . 1 1 4 4 DA H2'' H 1 2.64 0.01 . 1 . . . B 4 DA H2'' . 18780 1 25 . 1 1 4 4 DA H3' H 1 4.91 0.01 . 1 . . . B 4 DA H3' . 18780 1 26 . 1 1 4 4 DA H4' H 1 4.28 0.01 . 1 . . . B 4 DA H4' . 18780 1 27 . 1 1 4 4 DA H8 H 1 7.90 0.01 . 1 . . . B 4 DA H8 . 18780 1 28 . 1 1 5 5 DA H1' H 1 5.85 0.01 . 1 . . . B 5 DA H1' . 18780 1 29 . 1 1 5 5 DA H2 H 1 7.55 0.01 . 1 . . . B 5 DA H2 . 18780 1 30 . 1 1 5 5 DA H2' H 1 2.37 0.01 . 1 . . . B 5 DA H2' . 18780 1 31 . 1 1 5 5 DA H2'' H 1 2.48 0.01 . 1 . . . B 5 DA H2'' . 18780 1 32 . 1 1 5 5 DA H3' H 1 4.83 0.01 . 1 . . . B 5 DA H3' . 18780 1 33 . 1 1 5 5 DA H4' H 1 4.26 0.01 . 1 . . . B 5 DA H4' . 18780 1 34 . 1 1 5 5 DA H8 H 1 7.82 0.01 . 1 . . . B 5 DA H8 . 18780 1 35 . 1 1 6 6 DU H1' H 1 5.64 0.01 . 1 . . . B 6 DU H1' . 18780 1 36 . 1 1 6 6 DU H2' H 1 2.06 0.01 . 1 . . . B 6 DU H2' . 18780 1 37 . 1 1 6 6 DU H2'' H 1 2.40 0.01 . 1 . . . B 6 DU H2'' . 18780 1 38 . 1 1 6 6 DU H3' H 1 4.68 0.01 . 1 . . . B 6 DU H3' . 18780 1 39 . 1 1 6 6 DU H4' H 1 4.13 0.01 . 1 . . . B 6 DU H4' . 18780 1 40 . 1 1 6 6 DU H5 H 1 5.24 0.01 . 1 . . . B 6 DU H5 . 18780 1 41 . 1 1 6 6 DU H6 H 1 7.36 0.01 . 1 . . . B 6 DU H6 . 18780 1 42 . 1 1 7 7 DT H1' H 1 5.99 0.01 . 1 . . . B 7 DT H1' . 18780 1 43 . 1 1 7 7 DT H2' H 1 2.11 0.01 . 1 . . . B 7 DT H2' . 18780 1 44 . 1 1 7 7 DT H2'' H 1 2.46 0.01 . 1 . . . B 7 DT H2'' . 18780 1 45 . 1 1 7 7 DT H3' H 1 4.74 0.01 . 1 . . . B 7 DT H3' . 18780 1 46 . 1 1 7 7 DT H4' H 1 4.16 0.01 . 1 . . . B 7 DT H4' . 18780 1 47 . 1 1 7 7 DT H6 H 1 7.33 0.01 . 1 . . . B 7 DT H6 . 18780 1 48 . 1 1 7 7 DT H71 H 1 1.40 0.01 . 1 . . . B 7 DT H71 . 18780 1 49 . 1 1 7 7 DT H72 H 1 1.40 0.01 . 1 . . . B 7 DT H72 . 18780 1 50 . 1 1 7 7 DT H73 H 1 1.40 0.01 . 1 . . . B 7 DT H73 . 18780 1 51 . 1 1 8 8 DT H1' H 1 6.08 0.01 . 1 . . . B 8 DT H1' . 18780 1 52 . 1 1 8 8 DT H2' H 1 2.15 0.01 . 1 . . . B 8 DT H2' . 18780 1 53 . 1 1 8 8 DT H2'' H 1 2.54 0.01 . 1 . . . B 8 DT H2'' . 18780 1 54 . 1 1 8 8 DT H3' H 1 4.80 0.01 . 1 . . . B 8 DT H3' . 18780 1 55 . 1 1 8 8 DT H4' H 1 4.15 0.01 . 1 . . . B 8 DT H4' . 18780 1 56 . 1 1 8 8 DT H6 H 1 7.46 0.01 . 1 . . . B 8 DT H6 . 18780 1 57 . 1 1 8 8 DT H71 H 1 1.56 0.01 . 1 . . . B 8 DT H71 . 18780 1 58 . 1 1 8 8 DT H72 H 1 1.56 0.01 . 1 . . . B 8 DT H72 . 18780 1 59 . 1 1 8 8 DT H73 H 1 1.56 0.01 . 1 . . . B 8 DT H73 . 18780 1 60 . 1 1 9 9 DT H1' H 1 6.01 0.01 . 1 . . . B 9 DT H1' . 18780 1 61 . 1 1 9 9 DT H2' H 1 2.06 0.01 . 1 . . . B 9 DT H2' . 18780 1 62 . 1 1 9 9 DT H2'' H 1 2.43 0.01 . 1 . . . B 9 DT H2'' . 18780 1 63 . 1 1 9 9 DT H3' H 1 4.80 0.01 . 1 . . . B 9 DT H3' . 18780 1 64 . 1 1 9 9 DT H4' H 1 4.10 0.01 . 1 . . . B 9 DT H4' . 18780 1 65 . 1 1 9 9 DT H6 H 1 7.38 0.01 . 1 . . . B 9 DT H6 . 18780 1 66 . 1 1 9 9 DT H71 H 1 1.60 0.01 . 1 . . . B 9 DT H71 . 18780 1 67 . 1 1 9 9 DT H72 H 1 1.60 0.01 . 1 . . . B 9 DT H72 . 18780 1 68 . 1 1 9 9 DT H73 H 1 1.60 0.01 . 1 . . . B 9 DT H73 . 18780 1 69 . 1 1 10 10 DC H1' H 1 5.58 0.01 . 1 . . . B 10 DC H1' . 18780 1 70 . 1 1 10 10 DC H2' H 1 1.92 0.01 . 1 . . . B 10 DC H2' . 18780 1 71 . 1 1 10 10 DC H2'' H 1 2.24 0.01 . 1 . . . B 10 DC H2'' . 18780 1 72 . 1 1 10 10 DC H3' H 1 4.74 0.01 . 1 . . . B 10 DC H3' . 18780 1 73 . 1 1 10 10 DC H4' H 1 4.04 0.01 . 1 . . . B 10 DC H4' . 18780 1 74 . 1 1 10 10 DC H5 H 1 5.65 0.01 . 1 . . . B 10 DC H5 . 18780 1 75 . 1 1 10 10 DC H6 H 1 7.43 0.01 . 1 . . . B 10 DC H6 . 18780 1 76 . 1 1 11 11 DG H1' H 1 6.06 0.01 . 1 . . . B 11 DG H1' . 18780 1 77 . 1 1 11 11 DG H2' H 1 2.51 0.01 . 1 . . . B 11 DG H2' . 18780 1 78 . 1 1 11 11 DG H2'' H 1 2.27 0.01 . 1 . . . B 11 DG H2'' . 18780 1 79 . 1 1 11 11 DG H3' H 1 4.58 0.01 . 1 . . . B 11 DG H3' . 18780 1 80 . 1 1 11 11 DG H4' H 1 4.07 0.01 . 1 . . . B 11 DG H4' . 18780 1 81 . 1 1 11 11 DG H8 H 1 7.86 0.01 . 1 . . . B 11 DG H8 . 18780 1 82 . 3 2 1 1 HP6 H201 H 1 3.47 0.01 . 1 . . . B 101 HP6 H201 . 18780 1 83 . 3 2 1 1 HP6 H202 H 1 3.62 0.01 . 1 . . . B 101 HP6 H202 . 18780 1 84 . 3 2 1 1 HP6 H211 H 1 1.18 0.01 . 1 . . . B 101 HP6 H211 . 18780 1 85 . 3 2 1 1 HP6 H212 H 1 1.18 0.01 . 1 . . . B 101 HP6 H212 . 18780 1 86 . 3 2 1 1 HP6 H221 H 1 0.86 0.01 . 1 . . . B 101 HP6 H221 . 18780 1 87 . 3 2 1 1 HP6 H222 H 1 0.86 0.01 . 1 . . . B 101 HP6 H222 . 18780 1 88 . 3 2 1 1 HP6 H231 H 1 0.95 0.01 . 1 . . . B 101 HP6 H231 . 18780 1 89 . 3 2 1 1 HP6 H232 H 1 0.95 0.01 . 1 . . . B 101 HP6 H232 . 18780 1 stop_ save_