################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 5717 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . . 2 $sample_2 . 5717 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 . 2 2 1 1 DG H8 H 1 7.95 0.01 . 1 . . . . . . . . 5717 1 2 . 2 2 1 1 DG H1' H 1 6.00 0.01 . 1 . . . . . . . . 5717 1 3 . 2 2 1 1 DG H2' H 1 2.60 0.01 . 1 . . . . . . . . 5717 1 4 . 2 2 1 1 DG H2'' H 1 2.77 0.01 . 1 . . . . . . . . 5717 1 5 . 2 2 1 1 DG H3' H 1 5.13 0.01 . 1 . . . . . . . . 5717 1 6 . 2 2 1 1 DG H4' H 1 4.28 0.01 . 1 . . . . . . . . 5717 1 7 . 2 2 2 2 DT H6 H 1 7.35 0.01 . 1 . . . . . . . . 5717 1 8 . 2 2 2 2 DT H71 H 1 1.41 0.01 . 1 . . . . . . . . 5717 1 9 . 2 2 2 2 DT H72 H 1 1.41 0.01 . 1 . . . . . . . . 5717 1 10 . 2 2 2 2 DT H73 H 1 1.41 0.01 . 1 . . . . . . . . 5717 1 11 . 2 2 2 2 DT H1' H 1 5.52 0.01 . 1 . . . . . . . . 5717 1 12 . 2 2 2 2 DT H2' H 1 2.15 0.01 . 1 . . . . . . . . 5717 1 13 . 2 2 2 2 DT H2'' H 1 2.43 0.01 . 1 . . . . . . . . 5717 1 14 . 2 2 2 2 DT H3' H 1 5.09 0.01 . 1 . . . . . . . . 5717 1 15 . 2 2 2 2 DT H4' H 1 4.23 0.01 . 1 . . . . . . . . 5717 1 16 . 2 2 3 3 DG H8 H 1 8.02 0.01 . 1 . . . . . . . . 5717 1 17 . 2 2 3 3 DG H1' H 1 5.70 0.01 . 1 . . . . . . . . 5717 1 18 . 2 2 3 3 DG H2' H 1 2.65 0.01 . 1 . . . . . . . . 5717 1 19 . 2 2 3 3 DG H2'' H 1 2.76 0.01 . 1 . . . . . . . . 5717 1 20 . 2 2 3 3 DG H3' H 1 4.99 0.01 . 1 . . . . . . . . 5717 1 21 . 2 2 3 3 DG H4' H 1 4.40 0.01 . 1 . . . . . . . . 5717 1 22 . 2 2 4 4 DG H8 H 1 7.68 0.01 . 1 . . . . . . . . 5717 1 23 . 2 2 4 4 DG H1' H 1 5.45 0.01 . 1 . . . . . . . . 5717 1 24 . 2 2 4 4 DG H2' H 1 2.55 0.01 . 1 . . . . . . . . 5717 1 25 . 2 2 4 4 DG H2'' H 1 2.68 0.01 . 1 . . . . . . . . 5717 1 26 . 2 2 4 4 DG H3' H 1 4.99 0.01 . 1 . . . . . . . . 5717 1 27 . 2 2 4 4 DG H4' H 1 4.34 0.01 . 1 . . . . . . . . 5717 1 28 . 2 2 5 5 DA H2 H 1 7.29 0.01 . 1 . . . . . . . . 5717 1 29 . 2 2 5 5 DA H8 H 1 8.05 0.01 . 1 . . . . . . . . 5717 1 30 . 2 2 5 5 DA H1' H 1 5.94 0.01 . 1 . . . . . . . . 5717 1 31 . 2 2 5 5 DA H2' H 1 2.66 0.01 . 1 . . . . . . . . 5717 1 32 . 2 2 5 5 DA H2'' H 1 2.89 0.01 . 1 . . . . . . . . 5717 1 33 . 2 2 5 5 DA H3' H 1 5.04 0.01 . 1 . . . . . . . . 5717 1 34 . 2 2 5 5 DA H4' H 1 4.43 0.01 . 1 . . . . . . . . 5717 1 35 . 2 2 6 6 DA H8 H 1 8.07 0.01 . 1 . . . . . . . . 5717 1 36 . 2 2 6 6 DA H1' H 1 6.13 0.01 . 1 . . . . . . . . 5717 1 37 . 2 2 6 6 DA H2' H 1 2.54 0.01 . 1 . . . . . . . . 5717 1 38 . 2 2 6 6 DA H2'' H 1 2.84 0.01 . 1 . . . . . . . . 5717 1 39 . 2 2 6 6 DA H3' H 1 4.96 0.01 . 1 . . . . . . . . 5717 1 40 . 2 2 6 6 DA H4' H 1 4.43 0.01 . 1 . . . . . . . . 5717 1 41 . 2 2 7 7 DT H6 H 1 7.12 0.01 . 1 . . . . . . . . 5717 1 42 . 2 2 7 7 DT H71 H 1 1.30 0.01 . 1 . . . . . . . . 5717 1 43 . 2 2 7 7 DT H72 H 1 1.30 0.01 . 1 . . . . . . . . 5717 1 44 . 2 2 7 7 DT H73 H 1 1.30 0.01 . 1 . . . . . . . . 5717 1 45 . 2 2 7 7 DT H1' H 1 5.69 0.01 . 1 . . . . . . . . 5717 1 46 . 2 2 7 7 DT H2' H 1 2.17 0.01 . 1 . . . . . . . . 5717 1 47 . 2 2 7 7 DT H2'' H 1 2.43 0.01 . 1 . . . . . . . . 5717 1 48 . 2 2 7 7 DT H3' H 1 5.05 0.01 . 1 . . . . . . . . 5717 1 49 . 2 2 7 7 DT H4' H 1 4.28 0.01 . 1 . . . . . . . . 5717 1 50 . 2 2 8 8 DC H5 H 1 5.52 0.01 . 1 . . . . . . . . 5717 1 51 . 2 2 8 8 DC H6 H 1 7.67 0.01 . 1 . . . . . . . . 5717 1 52 . 2 2 8 8 DC H1' H 1 5.95 0.01 . 1 . . . . . . . . 5717 1 53 . 2 2 8 8 DC H2' H 1 2.17 0.01 . 1 . . . . . . . . 5717 1 54 . 2 2 8 8 DC H2'' H 1 2.56 0.01 . 1 . . . . . . . . 5717 1 55 . 2 2 8 8 DC H3' H 1 4.68 0.01 . 1 . . . . . . . . 5717 1 56 . 2 2 8 8 DC H4' H 1 4.26 0.01 . 1 . . . . . . . . 5717 1 57 . 2 2 9 9 DT H6 H 1 7.53 0.01 . 1 . . . . . . . . 5717 1 58 . 2 2 9 9 DT H71 H 1 1.62 0.01 . 1 . . . . . . . . 5717 1 59 . 2 2 9 9 DT H72 H 1 1.62 0.01 . 1 . . . . . . . . 5717 1 60 . 2 2 9 9 DT H73 H 1 1.62 0.01 . 1 . . . . . . . . 5717 1 61 . 2 2 9 9 DT H1' H 1 5.87 0.01 . 1 . . . . . . . . 5717 1 62 . 2 2 9 9 DT H2' H 1 2.26 0.01 . 1 . . . . . . . . 5717 1 63 . 2 2 9 9 DT H2'' H 1 2.54 0.01 . 1 . . . . . . . . 5717 1 64 . 2 2 9 9 DT H3' H 1 5.15 0.01 . 1 . . . . . . . . 5717 1 65 . 2 2 9 9 DT H4' H 1 4.25 0.01 . 1 . . . . . . . . 5717 1 66 . 2 2 10 10 DC H5 H 1 5.68 0.01 . 1 . . . . . . . . 5717 1 67 . 2 2 10 10 DC H6 H 1 7.71 0.01 . 1 . . . . . . . . 5717 1 68 . 2 2 10 10 DC H1' H 1 6.01 0.01 . 1 . . . . . . . . 5717 1 69 . 2 2 10 10 DC H2' H 1 2.23 0.01 . 1 . . . . . . . . 5717 1 70 . 2 2 10 10 DC H2'' H 1 2.51 0.01 . 1 . . . . . . . . 5717 1 71 . 2 2 10 10 DC H3' H 1 4.83 0.01 . 1 . . . . . . . . 5717 1 72 . 2 2 10 10 DC H4' H 1 4.23 0.01 . 1 . . . . . . . . 5717 1 73 . 2 2 11 11 DC H5 H 1 5.61 0.01 . 1 . . . . . . . . 5717 1 74 . 2 2 11 11 DC H6 H 1 7.55 0.01 . 1 . . . . . . . . 5717 1 75 . 2 2 11 11 DC H1' H 1 5.88 0.01 . 1 . . . . . . . . 5717 1 76 . 2 2 11 11 DC H2' H 1 2.03 0.01 . 1 . . . . . . . . 5717 1 77 . 2 2 11 11 DC H2'' H 1 2.39 0.01 . 1 . . . . . . . . 5717 1 78 . 2 2 11 11 DC H3' H 1 4.81 0.01 . 1 . . . . . . . . 5717 1 79 . 2 2 11 11 DC H4' H 1 4.14 0.01 . 1 . . . . . . . . 5717 1 80 . 2 2 12 12 DT H6 H 1 7.41 0.01 . 1 . . . . . . . . 5717 1 81 . 2 2 12 12 DT H71 H 1 1.70 0.01 . 1 . . . . . . . . 5717 1 82 . 2 2 12 12 DT H72 H 1 1.70 0.01 . 1 . . . . . . . . 5717 1 83 . 2 2 12 12 DT H73 H 1 1.70 0.01 . 1 . . . . . . . . 5717 1 84 . 2 2 12 12 DT H1' H 1 5.31 0.01 . 1 . . . . . . . . 5717 1 85 . 2 2 12 12 DT H2' H 1 2.08 0.01 . 1 . . . . . . . . 5717 1 86 . 2 2 12 12 DT H2'' H 1 2.27 0.01 . 1 . . . . . . . . 5717 1 87 . 2 2 12 12 DT H3' H 1 5.03 0.01 . 1 . . . . . . . . 5717 1 88 . 2 2 12 12 DT H4' H 1 4.15 0.01 . 1 . . . . . . . . 5717 1 89 . 2 2 13 13 DG H8 H 1 8.14 0.01 . 1 . . . . . . . . 5717 1 90 . 2 2 13 13 DG H1' H 1 5.79 0.01 . 1 . . . . . . . . 5717 1 91 . 2 2 13 13 DG H2' H 1 2.73 0.01 . 1 . . . . . . . . 5717 1 92 . 2 2 13 13 DG H2'' H 1 2.78 0.01 . 1 . . . . . . . . 5717 1 93 . 2 2 13 13 DG H3' H 1 5.00 0.01 . 1 . . . . . . . . 5717 1 94 . 2 2 13 13 DG H4' H 1 4.42 0.01 . 1 . . . . . . . . 5717 1 95 . 2 2 14 14 DG H8 H 1 7.83 0.01 . 1 . . . . . . . . 5717 1 96 . 2 2 14 14 DG H1' H 1 6.13 0.01 . 1 . . . . . . . . 5717 1 97 . 2 2 14 14 DG H2' H 1 2.57 0.01 . 1 . . . . . . . . 5717 1 98 . 2 2 14 14 DG H2'' H 1 2.35 0.01 . 1 . . . . . . . . 5717 1 99 . 2 2 14 14 DG H3' H 1 4.68 0.01 . 1 . . . . . . . . 5717 1 100 . 2 2 14 14 DG H4' H 1 4.20 0.01 . 1 . . . . . . . . 5717 1 stop_ save_