################################### # 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 4243 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 $sample_one . 4243 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 DT H6 H 1 7.58 . . 1 . . . . . . . . 4243 1 2 . 1 1 1 1 DT H71 H 1 1.72 . . 1 . . . . . . . . 4243 1 3 . 1 1 1 1 DT H72 H 1 1.72 . . 1 . . . . . . . . 4243 1 4 . 1 1 1 1 DT H73 H 1 1.72 . . 1 . . . . . . . . 4243 1 5 . 1 1 1 1 DT H1' H 1 6.17 . . 1 . . . . . . . . 4243 1 6 . 1 1 1 1 DT H2' H 1 2.32 . . 1 . . . . . . . . 4243 1 7 . 1 1 1 1 DT H2'' H 1 2.48 . . 1 . . . . . . . . 4243 1 8 . 1 1 1 1 DT H3' H 1 4.75 . . 1 . . . . . . . . 4243 1 9 . 1 1 1 1 DT H4' H 1 4.15 . . 1 . . . . . . . . 4243 1 10 . 1 1 2 2 DC H5 H 1 5.91 . . 1 . . . . . . . . 4243 1 11 . 1 1 2 2 DC H6 H 1 7.71 . . 1 . . . . . . . . 4243 1 12 . 1 1 2 2 DC H1' H 1 5.72 . . 1 . . . . . . . . 4243 1 13 . 1 1 2 2 DC H2' H 1 1.87 . . 1 . . . . . . . . 4243 1 14 . 1 1 2 2 DC H2'' H 1 2.33 . . 1 . . . . . . . . 4243 1 15 . 1 1 2 2 DC H3' H 1 4.79 . . 1 . . . . . . . . 4243 1 16 . 1 1 2 2 DC H4' H 1 4.14 . . 1 . . . . . . . . 4243 1 17 . 1 1 2 2 DC P P 31 -4.02 . . 1 . . . . . . . . 4243 1 18 . 1 1 3 3 DC H5 H 1 5.86 . . 1 . . . . . . . . 4243 1 19 . 1 1 3 3 DC H6 H 1 7.7 . . 1 . . . . . . . . 4243 1 20 . 1 1 3 3 DC H1' H 1 6.33 . . 1 . . . . . . . . 4243 1 21 . 1 1 3 3 DC H2' H 1 2.07 . . 1 . . . . . . . . 4243 1 22 . 1 1 3 3 DC H2'' H 1 2.51 . . 1 . . . . . . . . 4243 1 23 . 1 1 3 3 DC H3' H 1 4.65 . . 1 . . . . . . . . 4243 1 24 . 1 1 3 3 DC H4' H 1 4.06 . . 1 . . . . . . . . 4243 1 25 . 1 1 3 3 DC P P 31 -4.07 . . 1 . . . . . . . . 4243 1 26 . 1 1 4 4 DC H5 H 1 5.88 . . 1 . . . . . . . . 4243 1 27 . 1 1 4 4 DC H6 H 1 7.48 . . 1 . . . . . . . . 4243 1 28 . 1 1 4 4 DC H1' H 1 6.16 . . 1 . . . . . . . . 4243 1 29 . 1 1 4 4 DC H2' H 1 1.07 . . 1 . . . . . . . . 4243 1 30 . 1 1 4 4 DC H2'' H 1 2.07 . . 1 . . . . . . . . 4243 1 31 . 1 1 4 4 DC H3' H 1 4.51 . . 1 . . . . . . . . 4243 1 32 . 1 1 4 4 DC H4' H 1 4.2 . . 1 . . . . . . . . 4243 1 33 . 1 1 4 4 DC P P 31 -3.42 . . 1 . . . . . . . . 4243 1 34 . 1 1 5 5 DG H8 H 1 8.25 . . 1 . . . . . . . . 4243 1 35 . 1 1 5 5 DG H1' H 1 5.94 . . 1 . . . . . . . . 4243 1 36 . 1 1 5 5 DG H2' H 1 2.94 . . 1 . . . . . . . . 4243 1 37 . 1 1 5 5 DG H2'' H 1 2.65 . . 1 . . . . . . . . 4243 1 38 . 1 1 5 5 DG H3' H 1 5.09 . . 1 . . . . . . . . 4243 1 39 . 1 1 5 5 DG H4' H 1 4.33 . . 1 . . . . . . . . 4243 1 40 . 1 1 5 5 DG P P 31 -5.2 . . 1 . . . . . . . . 4243 1 41 . 1 1 6 6 DT H6 H 1 7.62 . . 1 . . . . . . . . 4243 1 42 . 1 1 6 6 DT H71 H 1 1.73 . . 1 . . . . . . . . 4243 1 43 . 1 1 6 6 DT H72 H 1 1.73 . . 1 . . . . . . . . 4243 1 44 . 1 1 6 6 DT H73 H 1 1.73 . . 1 . . . . . . . . 4243 1 45 . 1 1 6 6 DT H1' H 1 6.06 . . 1 . . . . . . . . 4243 1 46 . 1 1 6 6 DT H2' H 1 2.06 . . 1 . . . . . . . . 4243 1 47 . 1 1 6 6 DT H2'' H 1 2.3 . . 1 . . . . . . . . 4243 1 48 . 1 1 6 6 DT H3' H 1 4.8 . . 1 . . . . . . . . 4243 1 49 . 1 1 6 6 DT H4' H 1 3.83 . . 1 . . . . . . . . 4243 1 50 . 1 1 6 6 DT P P 31 -4.67 . . 1 . . . . . . . . 4243 1 51 . 1 1 7 7 DT H6 H 1 7.79 . . 1 . . . . . . . . 4243 1 52 . 1 1 7 7 DT H71 H 1 1.89 . . 1 . . . . . . . . 4243 1 53 . 1 1 7 7 DT H72 H 1 1.89 . . 1 . . . . . . . . 4243 1 54 . 1 1 7 7 DT H73 H 1 1.89 . . 1 . . . . . . . . 4243 1 55 . 1 1 7 7 DT H1' H 1 6.43 . . 1 . . . . . . . . 4243 1 56 . 1 1 7 7 DT H2' H 1 2.22 . . 1 . . . . . . . . 4243 1 57 . 1 1 7 7 DT H2'' H 1 2.55 . . 1 . . . . . . . . 4243 1 58 . 1 1 7 7 DT H3' H 1 4.6 . . 1 . . . . . . . . 4243 1 59 . 1 1 7 7 DT H4' H 1 4.51 . . 1 . . . . . . . . 4243 1 60 . 1 1 7 7 DT P P 31 -4.21 . . 1 . . . . . . . . 4243 1 61 . 1 1 8 8 DT H6 H 1 7.91 . . 1 . . . . . . . . 4243 1 62 . 1 1 8 8 DT H71 H 1 2.02 . . 1 . . . . . . . . 4243 1 63 . 1 1 8 8 DT H72 H 1 2.02 . . 1 . . . . . . . . 4243 1 64 . 1 1 8 8 DT H73 H 1 2.02 . . 1 . . . . . . . . 4243 1 65 . 1 1 8 8 DT H1' H 1 6.43 . . 1 . . . . . . . . 4243 1 66 . 1 1 8 8 DT H2' H 1 2.51 . . 2 . . . . . . . . 4243 1 67 . 1 1 8 8 DT H2'' H 1 2.51 . . 2 . . . . . . . . 4243 1 68 . 1 1 8 8 DT H3' H 1 4.93 . . 1 . . . . . . . . 4243 1 69 . 1 1 8 8 DT H4' H 1 4.35 . . 1 . . . . . . . . 4243 1 70 . 1 1 8 8 DT P P 31 -4.3 . . 1 . . . . . . . . 4243 1 71 . 1 1 9 9 DC H5 H 1 6.02 . . 1 . . . . . . . . 4243 1 72 . 1 1 9 9 DC H6 H 1 7.85 . . 1 . . . . . . . . 4243 1 73 . 1 1 9 9 DC H1' H 1 6.45 . . 1 . . . . . . . . 4243 1 74 . 1 1 9 9 DC H2' H 1 2.04 . . 1 . . . . . . . . 4243 1 75 . 1 1 9 9 DC H2'' H 1 2.51 . . 1 . . . . . . . . 4243 1 76 . 1 1 9 9 DC H3' H 1 4.94 . . 1 . . . . . . . . 4243 1 77 . 1 1 9 9 DC H4' H 1 4.32 . . 1 . . . . . . . . 4243 1 78 . 1 1 9 9 DC P P 31 -3.3 . . 1 . . . . . . . . 4243 1 79 . 1 1 10 10 DC H5 H 1 5.85 . . 1 . . . . . . . . 4243 1 80 . 1 1 10 10 DC H6 H 1 7.59 . . 1 . . . . . . . . 4243 1 81 . 1 1 10 10 DC H1' H 1 6.23 . . 1 . . . . . . . . 4243 1 82 . 1 1 10 10 DC H2' H 1 2.06 . . 1 . . . . . . . . 4243 1 83 . 1 1 10 10 DC H2'' H 1 2.22 . . 1 . . . . . . . . 4243 1 84 . 1 1 10 10 DC H3' H 1 4.58 . . 1 . . . . . . . . 4243 1 85 . 1 1 10 10 DC H4' H 1 4.01 . . 1 . . . . . . . . 4243 1 86 . 1 1 10 10 DC P P 31 -3.37 . . 1 . . . . . . . . 4243 1 87 . 1 1 11 11 DA H2 H 1 7.89 . . 1 . . . . . . . . 4243 1 88 . 1 1 11 11 DA H8 H 1 8.26 . . 1 . . . . . . . . 4243 1 89 . 1 1 11 11 DA H1' H 1 6.35 . . 1 . . . . . . . . 4243 1 90 . 1 1 11 11 DA H2' H 1 2.65 . . 1 . . . . . . . . 4243 1 91 . 1 1 11 11 DA H2'' H 1 2.49 . . 1 . . . . . . . . 4243 1 92 . 1 1 11 11 DA H3' H 1 4.65 . . 1 . . . . . . . . 4243 1 93 . 1 1 11 11 DA H4' H 1 4.17 . . 1 . . . . . . . . 4243 1 94 . 1 1 11 11 DA P P 31 -3.65 . . 1 . . . . . . . . 4243 1 stop_ save_