################################### # 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_assignment_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_one _Assigned_chem_shift_list.Entry_ID 4244 _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 NOESY . . . 4244 1 2 DQF-COSY . . . 4244 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 DG H1 H 1 13.040 . . 1 . . . . . . . . 4244 1 2 . 1 1 1 1 DG H8 H 1 7.927 . . 1 . . . . . . . . 4244 1 3 . 1 1 1 1 DG H1' H 1 5.943 . . 1 . . . . . . . . 4244 1 4 . 1 1 1 1 DG H2' H 1 2.567 . . 1 . . . . . . . . 4244 1 5 . 1 1 1 1 DG H2'' H 1 2.744 . . 1 . . . . . . . . 4244 1 6 . 1 1 1 1 DG H3' H 1 4.835 . . 1 . . . . . . . . 4244 1 7 . 1 1 1 1 DG H4' H 1 4.226 . . 1 . . . . . . . . 4244 1 8 . 1 1 1 1 DG H5' H 1 3.693 . . 1 . . . . . . . . 4244 1 9 . 1 1 1 1 DG H5'' H 1 3.693 . . 1 . . . . . . . . 4244 1 10 . 1 1 2 2 DC H5 H 1 5.344 . . 1 . . . . . . . . 4244 1 11 . 1 1 2 2 DC H6 H 1 7.359 . . 1 . . . . . . . . 4244 1 12 . 1 1 2 2 DC H1' H 1 5.605 . . 1 . . . . . . . . 4244 1 13 . 1 1 2 2 DC H2' H 1 2.015 . . 1 . . . . . . . . 4244 1 14 . 1 1 2 2 DC H2'' H 1 2.347 . . 1 . . . . . . . . 4244 1 15 . 1 1 2 2 DC H3' H 1 4.832 . . 1 . . . . . . . . 4244 1 16 . 1 1 2 2 DC H4' H 1 4.149 . . 1 . . . . . . . . 4244 1 17 . 1 1 2 2 DC H5' H 1 4.098 . . 1 . . . . . . . . 4244 1 18 . 1 1 2 2 DC H5'' H 1 4.098 . . 1 . . . . . . . . 4244 1 19 . 1 1 2 2 DC P P 31 -0.54 . . 1 . . . . . . . . 4244 1 20 . 1 1 3 3 DG H1 H 1 12.751 . . 1 . . . . . . . . 4244 1 21 . 1 1 3 3 DG H8 H 1 7.822 . . 1 . . . . . . . . 4244 1 22 . 1 1 3 3 DG H1' H 1 5.598 . . 1 . . . . . . . . 4244 1 23 . 1 1 3 3 DG H2' H 1 2.648 . . 1 . . . . . . . . 4244 1 24 . 1 1 3 3 DG H2'' H 1 2.801 . . 1 . . . . . . . . 4244 1 25 . 1 1 3 3 DG H3' H 1 5.003 . . 1 . . . . . . . . 4244 1 26 . 1 1 3 3 DG H4' H 1 4.336 . . 1 . . . . . . . . 4244 1 27 . 1 1 3 3 DG H5' H 1 4.013 . . 1 . . . . . . . . 4244 1 28 . 1 1 3 3 DG H5'' H 1 4.013 . . 1 . . . . . . . . 4244 1 29 . 1 1 3 3 DG P P 31 -0.24 . . 1 . . . . . . . . 4244 1 30 . 1 1 4 4 DA H2 H 1 7.207 . . 1 . . . . . . . . 4244 1 31 . 1 1 4 4 DA H8 H 1 8.043 . . 1 . . . . . . . . 4244 1 32 . 1 1 4 4 DA H1' H 1 5.960 . . 1 . . . . . . . . 4244 1 33 . 1 1 4 4 DA H2' H 1 2.639 . . 1 . . . . . . . . 4244 1 34 . 1 1 4 4 DA H2'' H 1 2.931 . . 1 . . . . . . . . 4244 1 35 . 1 1 4 4 DA H3' H 1 5.048 . . 1 . . . . . . . . 4244 1 36 . 1 1 4 4 DA H4' H 1 4.446 . . 1 . . . . . . . . 4244 1 37 . 1 1 4 4 DA H5' H 1 4.202 . . 1 . . . . . . . . 4244 1 38 . 1 1 4 4 DA H5'' H 1 4.202 . . 1 . . . . . . . . 4244 1 39 . 1 1 4 4 DA P P 31 -0.77 . . 1 . . . . . . . . 4244 1 40 . 1 1 5 5 DA H2 H 1 7.668 . . 1 . . . . . . . . 4244 1 41 . 1 1 5 5 DA H8 H 1 8.139 . . 1 . . . . . . . . 4244 1 42 . 1 1 5 5 DA H1' H 1 6.150 . . 1 . . . . . . . . 4244 1 43 . 1 1 5 5 DA H2' H 1 2.567 . . 1 . . . . . . . . 4244 1 44 . 1 1 5 5 DA H2'' H 1 2.927 . . 1 . . . . . . . . 4244 1 45 . 1 1 5 5 DA H3' H 1 5.015 . . 1 . . . . . . . . 4244 1 46 . 1 1 5 5 DA H4' H 1 4.452 . . 1 . . . . . . . . 4244 1 47 . 1 1 5 5 DA H5' H 1 4.245 . . 1 . . . . . . . . 4244 1 48 . 1 1 5 5 DA H5'' H 1 4.245 . . 1 . . . . . . . . 4244 1 49 . 1 1 5 5 DA P P 31 -0.65 . . 1 . . . . . . . . 4244 1 50 . 1 1 6 6 DT H3 H 1 13.950 . . 1 . . . . . . . . 4244 1 51 . 1 1 6 6 DT H6 H 1 7.190 . . 1 . . . . . . . . 4244 1 52 . 1 1 6 6 DT H71 H 1 1.312 . . 1 . . . . . . . . 4244 1 53 . 1 1 6 6 DT H72 H 1 1.312 . . 1 . . . . . . . . 4244 1 54 . 1 1 6 6 DT H73 H 1 1.312 . . 1 . . . . . . . . 4244 1 55 . 1 1 6 6 DT H1' H 1 5.922 . . 1 . . . . . . . . 4244 1 56 . 1 1 6 6 DT H2' H 1 2.173 . . 1 . . . . . . . . 4244 1 57 . 1 1 6 6 DT H2'' H 1 2.295 . . 1 . . . . . . . . 4244 1 58 . 1 1 6 6 DT H3' H 1 4.855 . . 1 . . . . . . . . 4244 1 59 . 1 1 6 6 DT H4' H 1 4.238 . . 1 . . . . . . . . 4244 1 60 . 1 1 6 6 DT H5' H 1 4.123 . . 1 . . . . . . . . 4244 1 61 . 1 1 6 6 DT H5'' H 1 4.123 . . 1 . . . . . . . . 4244 1 62 . 1 1 6 6 DT P P 31 -0.84 . . 1 . . . . . . . . 4244 1 63 . 1 1 7 7 ATD H3 H 1 13.535 . . 1 . . . . . . . . 4244 1 64 . 1 1 7 7 ATD H6 H 1 7.531 . . 1 . . . . . . . . 4244 1 65 . 1 1 7 7 ATD H71 H 1 1.567 . . 1 . . . . . . . . 4244 1 66 . 1 1 7 7 ATD H72 H 1 1.567 . . 1 . . . . . . . . 4244 1 67 . 1 1 7 7 ATD H73 H 1 1.567 . . 1 . . . . . . . . 4244 1 68 . 1 1 7 7 ATD H1' H 1 6.083 . . 1 . . . . . . . . 4244 1 69 . 1 1 7 7 ATD H2' H 1 2.876 . . 1 . . . . . . . . 4244 1 70 . 1 1 7 7 ATD H2'' H 1 1.936 . . 1 . . . . . . . . 4244 1 71 . 1 1 7 7 ATD H3' H 1 5.002 . . 1 . . . . . . . . 4244 1 72 . 1 1 7 7 ATD H4' H 1 4.752 . . 1 . . . . . . . . 4244 1 73 . 1 1 7 7 ATD H5' H 1 4.091 . . 1 . . . . . . . . 4244 1 74 . 1 1 7 7 ATD H5'' H 1 3.876 . . 1 . . . . . . . . 4244 1 75 . 1 1 7 7 ATD P P 31 -2.14 . . 1 . . . . . . . . 4244 1 76 . 1 1 8 8 DC H5 H 1 5.671 . . 1 . . . . . . . . 4244 1 77 . 1 1 8 8 DC H6 H 1 7.566 . . 1 . . . . . . . . 4244 1 78 . 1 1 8 8 DC H1' H 1 5.788 . . 1 . . . . . . . . 4244 1 79 . 1 1 8 8 DC H2' H 1 2.005 . . 1 . . . . . . . . 4244 1 80 . 1 1 8 8 DC H2'' H 1 2.441 . . 1 . . . . . . . . 4244 1 81 . 1 1 8 8 DC H3' H 1 4.720 . . 1 . . . . . . . . 4244 1 82 . 1 1 8 8 DC H4' H 1 4.199 . . 1 . . . . . . . . 4244 1 83 . 1 1 8 8 DC P P 31 0.77 . . 1 . . . . . . . . 4244 1 84 . 1 1 9 9 DG H1 H 1 12.993 . . 1 . . . . . . . . 4244 1 85 . 1 1 9 9 DG H8 H 1 7.903 . . 1 . . . . . . . . 4244 1 86 . 1 1 9 9 DG H1' H 1 5.934 . . 1 . . . . . . . . 4244 1 87 . 1 1 9 9 DG H2' H 1 2.588 . . 1 . . . . . . . . 4244 1 88 . 1 1 9 9 DG H2'' H 1 2.722 . . 1 . . . . . . . . 4244 1 89 . 1 1 9 9 DG H3' H 1 4.969 . . 1 . . . . . . . . 4244 1 90 . 1 1 9 9 DG H4' H 1 4.344 . . 1 . . . . . . . . 4244 1 91 . 1 1 9 9 DG H5' H 1 4.043 . . 1 . . . . . . . . 4244 1 92 . 1 1 9 9 DG H5'' H 1 4.043 . . 1 . . . . . . . . 4244 1 93 . 1 1 9 9 DG P P 31 -0.57 . . 1 . . . . . . . . 4244 1 94 . 1 1 10 10 DC H5 H 1 5.375 . . 1 . . . . . . . . 4244 1 95 . 1 1 10 10 DC H6 H 1 7.404 . . 1 . . . . . . . . 4244 1 96 . 1 1 10 10 DC H1' H 1 6.161 . . 1 . . . . . . . . 4244 1 97 . 1 1 10 10 DC H2' H 1 2.176 . . 1 . . . . . . . . 4244 1 98 . 1 1 10 10 DC H2'' H 1 2.176 . . 1 . . . . . . . . 4244 1 99 . 1 1 10 10 DC H3' H 1 4.481 . . 1 . . . . . . . . 4244 1 100 . 1 1 10 10 DC H4' H 1 4.041 . . 1 . . . . . . . . 4244 1 101 . 1 1 10 10 DC H5' H 1 4.228 . . 1 . . . . . . . . 4244 1 102 . 1 1 10 10 DC H5'' H 1 4.228 . . 1 . . . . . . . . 4244 1 103 . 1 1 10 10 DC P P 31 -0.37 . . 1 . . . . . . . . 4244 1 stop_ save_