################################### # 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 17814 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_1_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' . . . 17814 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 5.929 0.004 . . . . . 2 1 DG H1' . 17814 1 2 . 1 1 1 1 DG H2' H 1 2.735 0.004 . . . . . 2 1 DG H2' . 17814 1 3 . 1 1 1 1 DG H2'' H 1 2.562 0.004 . . . . . 2 1 DG H2'' . 17814 1 4 . 1 1 1 1 DG H3' H 1 4.797 0.005 . . . . . 2 1 DG H3' . 17814 1 5 . 1 1 1 1 DG H4' H 1 4.184 0.005 . . . . . 2 1 DG H4' . 17814 1 6 . 1 1 1 1 DG H8 H 1 7.903 0.003 . . . . . 2 1 DG H8 . 17814 1 7 . 1 1 2 2 DC H1' H 1 5.609 0.004 . . . . . 2 2 DC H1' . 17814 1 8 . 1 1 2 2 DC H2' H 1 2.409 0.004 . . . . . 2 2 DC H2' . 17814 1 9 . 1 1 2 2 DC H2'' H 1 2.099 0.004 . . . . . 2 2 DC H2'' . 17814 1 10 . 1 1 2 2 DC H3' H 1 4.823 0.003 . . . . . 2 2 DC H3' . 17814 1 11 . 1 1 2 2 DC H4' H 1 4.158 0 . . . . . 2 2 DC H4' . 17814 1 12 . 1 1 2 2 DC H5 H 1 5.386 0.003 . . . . . 2 2 DC H5 . 17814 1 13 . 1 1 2 2 DC H6 H 1 7.416 0.004 . . . . . 2 2 DC H6 . 17814 1 14 . 1 1 3 3 DA H1' H 1 6.146 0.003 . . . . . 2 3 DA H1' . 17814 1 15 . 1 1 3 3 DA H2 H 1 7.541 0.088 . . . . . 2 3 DA H2 . 17814 1 16 . 1 1 3 3 DA H2' H 1 2.793 0.004 . . . . . 2 3 DA H2' . 17814 1 17 . 1 1 3 3 DA H2'' H 1 2.575 0.004 . . . . . 2 3 DA H2'' . 17814 1 18 . 1 1 3 3 DA H3' H 1 4.931 0.004 . . . . . 2 3 DA H3' . 17814 1 19 . 1 1 3 3 DA H4' H 1 4.341 0.004 . . . . . 2 3 DA H4' . 17814 1 20 . 1 1 3 3 DA H8 H 1 8.225 0.003 . . . . . 2 3 DA H8 . 17814 1 21 . 1 1 4 4 DT H1' H 1 5.488 0.004 . . . . . 2 4 DT H1' . 17814 1 22 . 1 1 4 4 DT H2' H 1 1.948 0.004 . . . . . 2 4 DT H2' . 17814 1 23 . 1 1 4 4 DT H2'' H 1 1.558 0.005 . . . . . 2 4 DT H2'' . 17814 1 24 . 1 1 4 4 DT H3' H 1 4.658 0.004 . . . . . 2 4 DT H3' . 17814 1 25 . 1 1 4 4 DT H5' H 1 4.144 0 . . . . . 2 4 DT H5' . 17814 1 26 . 1 1 4 4 DT H6 H 1 6.774 0.004 . . . . . 2 4 DT H6 . 17814 1 27 . 1 1 4 4 DT H71 H 1 1.142 0.006 . . . . . 2 4 DT Me . 17814 1 28 . 1 1 4 4 DT H72 H 1 1.142 0.006 . . . . . 2 4 DT Me . 17814 1 29 . 1 1 4 4 DT H73 H 1 1.142 0.006 . . . . . 2 4 DT Me . 17814 1 30 . 1 1 5 5 DG H5'' H 1 3.889 0 . . . . . 2 5 DG H5''? . 17814 1 31 . 1 1 5 5 DG H1' H 1 5.622 0.007 . . . . . 2 5 DG H1' . 17814 1 32 . 1 1 5 5 DG H2' H 1 2.218 0.006 . . . . . 2 5 DG H2' . 17814 1 33 . 1 1 5 5 DG H2'' H 1 2.284 0.006 . . . . . 2 5 DG H2'' . 17814 1 34 . 1 1 5 5 DG H3' H 1 4.997 0.005 . . . . . 2 5 DG H3' . 17814 1 35 . 1 1 5 5 DG H4' H 1 4.237 0.004 . . . . . 2 5 DG H4' . 17814 1 36 . 1 1 5 5 DG H8 H 1 7.18 0.004 . . . . . 2 5 DG H8 . 17814 1 37 . 1 1 6 6 DT H1' H 1 6.579 0.004 . . . . . 2 6 DT H1' . 17814 1 38 . 1 1 6 6 DT H2' H 1 2.587 0.005 . . . . . 2 6 DT H2' . 17814 1 39 . 1 1 6 6 DT H2'' H 1 2.459 0.004 . . . . . 2 6 DT H2'' . 17814 1 40 . 1 1 6 6 DT H3' H 1 5.064 0.003 . . . . . 2 6 DT H3' . 17814 1 41 . 1 1 6 6 DT H4' H 1 4.708 0.004 . . . . . 2 6 DT H4' . 17814 1 42 . 1 1 6 6 DT H5' H 1 4.357 0.004 . . . . . 2 6 DT H5' . 17814 1 43 . 1 1 6 6 DT H5'' H 1 4.23 0.004 . . . . . 2 6 DT H5'' . 17814 1 44 . 1 1 6 6 DT H6 H 1 7.934 0.003 . . . . . 2 6 DT H6 . 17814 1 45 . 1 1 6 6 DT H71 H 1 2.023 0.004 . . . . . 2 6 DT Me . 17814 1 46 . 1 1 6 6 DT H72 H 1 2.023 0.004 . . . . . 2 6 DT Me . 17814 1 47 . 1 1 6 6 DT H73 H 1 2.023 0.004 . . . . . 2 6 DT Me . 17814 1 48 . 1 1 7 7 DG H1' H 1 5.894 0.005 . . . . . 2 7 DG H1' . 17814 1 49 . 1 1 7 7 DG H2' H 1 2.625 0.004 . . . . . 2 7 DG H2' . 17814 1 50 . 1 1 7 7 DG H2'' H 1 2.389 0.005 . . . . . 2 7 DG H2'' . 17814 1 51 . 1 1 7 7 DG H3' H 1 4.602 0.004 . . . . . 2 7 DG H3' . 17814 1 52 . 1 1 7 7 DG H4' H 1 4.339 0.004 . . . . . 2 7 DG H4' . 17814 1 53 . 1 1 7 7 DG H8 H 1 7.688 0.003 . . . . . 2 7 DG H8 . 17814 1 54 . 1 1 8 8 DT H1' H 1 5.76 0.004 . . . . . 2 8 DT H1' . 17814 1 55 . 1 1 8 8 DT H2' H 1 2.509 0.001 . . . . . 2 8 DT H2' . 17814 1 56 . 1 1 8 8 DT H2'' H 1 2.133 0.006 . . . . . 2 8 DT H2'' . 17814 1 57 . 1 1 8 8 DT H3' H 1 4.852 0.004 . . . . . 2 8 DT H3' . 17814 1 58 . 1 1 8 8 DT H4' H 1 4.262 0.004 . . . . . 2 8 DT H4' . 17814 1 59 . 1 1 8 8 DT H5' H 1 4.095 0.005 . . . . . 2 8 DT H5' . 17814 1 60 . 1 1 8 8 DT H6 H 1 7.409 0.004 . . . . . 2 8 DT H6 . 17814 1 61 . 1 1 8 8 DT H71 H 1 1.168 0.005 . . . . . 2 8 DT Me . 17814 1 62 . 1 1 8 8 DT H72 H 1 1.168 0.005 . . . . . 2 8 DT Me . 17814 1 63 . 1 1 8 8 DT H73 H 1 1.168 0.005 . . . . . 2 8 DT Me . 17814 1 64 . 1 1 9 9 DA H2 H 1 7.263 0.004 . . . . . 2 9 DA H2 . 17814 1 65 . 1 1 9 9 DA H2' H 1 2.736 0.005 . . . . . 2 9 DA H2' . 17814 1 66 . 1 1 9 9 DA H2'' H 1 2.529 0.006 . . . . . 2 9 DA H2'' . 17814 1 67 . 1 1 9 9 DA H3' H 1 4.933 0.004 . . . . . 2 9 DA H3' . 17814 1 68 . 1 1 9 9 DA H4' H 1 4.288 0.004 . . . . . 2 9 DA H4' . 17814 1 69 . 1 1 9 9 DA H8 H 1 8.136 0.003 . . . . . 2 9 DA H8 . 17814 1 70 . 1 1 10 10 DC H1' H 1 5.585 0.005 . . . . . 2 10 DC H1' . 17814 1 71 . 1 1 10 10 DC H2' H 1 2.216 0.004 . . . . . 2 10 DC H2' . 17814 1 72 . 1 1 10 10 DC H2'' H 1 1.807 0.005 . . . . . 2 10 DC H2'' . 17814 1 73 . 1 1 10 10 DC H3' H 1 4.72 0.004 . . . . . 2 10 DC H3' . 17814 1 74 . 1 1 10 10 DC H4' H 1 4.063 0.001 . . . . . 2 10 DC H4' . 17814 1 75 . 1 1 10 10 DC H5 H 1 5.236 0.005 . . . . . 2 10 DC H5 . 17814 1 76 . 1 1 10 10 DC H6 H 1 7.201 0.004 . . . . . 2 10 DC H6 . 17814 1 77 . 1 1 11 11 DG H1' H 1 6.076 0.003 . . . . . 2 11 DG H1' . 17814 1 78 . 1 1 11 11 DG H2' H 1 2.298 0.004 . . . . . 2 11 DG H2' . 17814 1 79 . 1 1 11 11 DG H2'' H 1 2.515 0.003 . . . . . 2 11 DG H2'' . 17814 1 80 . 1 1 11 11 DG H3' H 1 4.589 0.004 . . . . . 2 11 DG H3' . 17814 1 81 . 1 1 11 11 DG H4' H 1 4.099 0 . . . . . 2 11 DG H4' . 17814 1 82 . 1 1 11 11 DG H8 H 1 7.823 0.003 . . . . . 2 11 DG H8 . 17814 1 stop_ save_