################################### # 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 25915 _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 _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 1 '2D 1H-13C HSQC' . . . 25915 1 2 '2D 1H-13C HMBC' . . . 25915 1 4 '2D 1H-1H P.E. COSY' . . . 25915 1 5 '2D 1H-1H NOESY' . . . 25915 1 6 '2D 1H-1H NOESY' . . . 25915 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 4 $SPARKY . . 25915 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 11.54 0.02 . 1 . . . B 1 DG H1 . 25915 1 2 . 1 1 1 1 DG H1' H 1 5.78 0.02 . 1 . . . B 1 DG H1' . 25915 1 3 . 1 1 1 1 DG H2' H 1 3.12 0.02 . 2 . . . B 1 DG H2' . 25915 1 4 . 1 1 1 1 DG H2'' H 1 2.78 0.02 . 2 . . . B 1 DG H2'' . 25915 1 5 . 1 1 1 1 DG H3' H 1 4.92 0.02 . 1 . . . B 1 DG H3' . 25915 1 6 . 1 1 1 1 DG H4' H 1 4.48 0.02 . 1 . . . B 1 DG H4' . 25915 1 7 . 1 1 1 1 DG H5' H 1 3.98 0.02 . 2 . . . B 1 DG H5' . 25915 1 8 . 1 1 1 1 DG H5'' H 1 4.03 0.02 . 2 . . . B 1 DG H5'' . 25915 1 9 . 1 1 1 1 DG H8 H 1 6.88 0.02 . 1 . . . B 1 DG H8 . 25915 1 10 . 1 1 1 1 DG C1' C 13 86.53 0.05 . 1 . . . B 1 DG C1' . 25915 1 11 . 1 1 1 1 DG C2' C 13 34.25 0.05 . 1 . . . B 1 DG C2' . 25915 1 12 . 1 1 1 1 DG C3' C 13 78.50 0.05 . 1 . . . B 1 DG C3' . 25915 1 13 . 1 1 1 1 DG C4' C 13 87.42 0.05 . 1 . . . B 1 DG C4' . 25915 1 14 . 1 1 1 1 DG C5' C 13 62.72 0.05 . 1 . . . B 1 DG C5' . 25915 1 15 . 1 1 1 1 DG C8 C 13 138.01 0.05 . 1 . . . B 1 DG C8 . 25915 1 16 . 1 1 2 2 DG H1 H 1 11.67 0.02 . 1 . . . B 2 DG H1 . 25915 1 17 . 1 1 2 2 DG H1' H 1 5.40 0.02 . 1 . . . B 2 DG H1' . 25915 1 18 . 1 1 2 2 DG H2' H 1 2.67 0.02 . 2 . . . B 2 DG H2' . 25915 1 19 . 1 1 2 2 DG H2'' H 1 2.80 0.02 . 2 . . . B 2 DG H2'' . 25915 1 20 . 1 1 2 2 DG H3' H 1 5.06 0.02 . 1 . . . B 2 DG H3' . 25915 1 21 . 1 1 2 2 DG H4' H 1 4.47 0.02 . 1 . . . B 2 DG H4' . 25915 1 22 . 1 1 2 2 DG H5' H 1 4.14 0.02 . 2 . . . B 2 DG H5' . 25915 1 23 . 1 1 2 2 DG H5'' H 1 4.23 0.02 . 2 . . . B 2 DG H5'' . 25915 1 24 . 1 1 2 2 DG H8 H 1 8.27 0.02 . 1 . . . B 2 DG H8 . 25915 1 25 . 1 1 2 2 DG C1' C 13 80.96 0.05 . 1 . . . B 2 DG C1' . 25915 1 26 . 1 1 2 2 DG C2' C 13 37.01 0.05 . 1 . . . B 2 DG C2' . 25915 1 27 . 1 1 2 2 DG C3' C 13 77.36 0.05 . 1 . . . B 2 DG C3' . 25915 1 28 . 1 1 2 2 DG C4' C 13 84.70 0.05 . 1 . . . B 2 DG C4' . 25915 1 29 . 1 1 2 2 DG C5' C 13 65.69 0.05 . 1 . . . B 2 DG C5' . 25915 1 30 . 1 1 2 2 DG C8 C 13 136.08 0.05 . 1 . . . B 2 DG C8 . 25915 1 31 . 1 1 3 3 AZW C2A C 13 126.50 0.05 . 3 . . . B 3 AZW C2A1 . 25915 1 32 . 1 1 3 3 AZW C6A C 13 126.50 0.05 . 3 . . . B 3 AZW C2A2 . 25915 1 33 . 1 1 3 3 AZW C2B C 13 126.98 0.05 . 3 . . . B 3 AZW C2B1 . 25915 1 34 . 1 1 3 3 AZW C6B C 13 126.98 0.05 . 3 . . . B 3 AZW C2B2 . 25915 1 35 . 1 1 3 3 AZW C3' C 13 66.19 0.05 . 1 . . . B 3 AZW C3' . 25915 1 36 . 1 1 3 3 AZW C3A C 13 122.64 0.05 . 3 . . . B 3 AZW C3A1 . 25915 1 37 . 1 1 3 3 AZW C5A C 13 122.64 0.05 . 3 . . . B 3 AZW C3A2 . 25915 1 38 . 1 1 3 3 AZW C3B C 13 121.67 0.05 . 3 . . . B 3 AZW C3B1 . 25915 1 39 . 1 1 3 3 AZW C5B C 13 121.67 0.05 . 3 . . . B 3 AZW C3B2 . 25915 1 40 . 1 1 3 3 AZW C5' C 13 66.54 0.05 . 1 . . . B 3 AZW C5' . 25915 1 41 . 1 1 3 3 AZW H2A H 1 7.46 0.02 . 3 . . . B 3 AZW H2A1 . 25915 1 42 . 1 1 3 3 AZW H6A H 1 7.46 0.02 . 3 . . . B 3 AZW H2A2 . 25915 1 43 . 1 1 3 3 AZW H2B H 1 7.06 0.02 . 3 . . . B 3 AZW H2B1 . 25915 1 44 . 1 1 3 3 AZW H6B H 1 7.06 0.02 . 3 . . . B 3 AZW H2B2 . 25915 1 45 . 1 1 3 3 AZW H3' H 1 4.97 0.02 . 2 . . . B 3 AZW H3' . 25915 1 46 . 1 1 3 3 AZW H3'' H 1 4.64 0.02 . 2 . . . B 3 AZW H3'' . 25915 1 47 . 1 1 3 3 AZW H3A H 1 7.57 0.02 . 3 . . . B 3 AZW H3A1 . 25915 1 48 . 1 1 3 3 AZW H5A H 1 7.57 0.02 . 3 . . . B 3 AZW H3A2 . 25915 1 49 . 1 1 3 3 AZW H3B H 1 7.24 0.02 . 3 . . . B 3 AZW H3B1 . 25915 1 50 . 1 1 3 3 AZW H5B H 1 7.24 0.02 . 3 . . . B 3 AZW H3B2 . 25915 1 51 . 1 1 3 3 AZW H5' H 1 5.25 0.02 . 2 . . . B 3 AZW H5' . 25915 1 52 . 1 1 3 3 AZW H5'' H 1 5.07 0.02 . 2 . . . B 3 AZW H5'' . 25915 1 53 . 1 1 4 4 DG H1 H 1 11.39 0.02 . 1 . . . B 4 DG H1 . 25915 1 54 . 1 1 4 4 DG H1' H 1 6.00 0.02 . 1 . . . B 4 DG H1' . 25915 1 55 . 1 1 4 4 DG H2' H 1 3.22 0.02 . 2 . . . B 4 DG H2' . 25915 1 56 . 1 1 4 4 DG H2'' H 1 2.73 0.02 . 2 . . . B 4 DG H2'' . 25915 1 57 . 1 1 4 4 DG H3' H 1 4.80 0.02 . 1 . . . B 4 DG H3' . 25915 1 58 . 1 1 4 4 DG H4' H 1 4.51 0.02 . 1 . . . B 4 DG H4' . 25915 1 59 . 1 1 4 4 DG H5' H 1 4.18 0.02 . 2 . . . B 4 DG H5' . 25915 1 60 . 1 1 4 4 DG H5'' H 1 4.73 0.02 . 2 . . . B 4 DG H5'' . 25915 1 61 . 1 1 4 4 DG H8 H 1 7.24 0.02 . 1 . . . B 4 DG H8 . 25915 1 62 . 1 1 4 4 DG C1' C 13 86.75 0.05 . 1 . . . B 4 DG C1' . 25915 1 63 . 1 1 4 4 DG C2' C 13 32.64 0.05 . 1 . . . B 4 DG C2' . 25915 1 64 . 1 1 4 4 DG C3' C 13 77.64 0.05 . 1 . . . B 4 DG C3' . 25915 1 65 . 1 1 4 4 DG C4' C 13 86.20 0.05 . 1 . . . B 4 DG C4' . 25915 1 66 . 1 1 4 4 DG C5' C 13 67.54 0.05 . 1 . . . B 4 DG C5' . 25915 1 67 . 1 1 4 4 DG C8 C 13 139.01 0.05 . 1 . . . B 4 DG C8 . 25915 1 68 . 1 1 5 5 DG H1 H 1 11.43 0.02 . 1 . . . B 5 DG H1 . 25915 1 69 . 1 1 5 5 DG H1' H 1 5.99 0.02 . 1 . . . B 5 DG H1' . 25915 1 70 . 1 1 5 5 DG H2' H 1 2.56 0.02 . 2 . . . B 5 DG H2' . 25915 1 71 . 1 1 5 5 DG H2'' H 1 2.27 0.02 . 2 . . . B 5 DG H2'' . 25915 1 72 . 1 1 5 5 DG H3' H 1 4.78 0.02 . 1 . . . B 5 DG H3' . 25915 1 73 . 1 1 5 5 DG H4' H 1 4.17 0.02 . 1 . . . B 5 DG H4' . 25915 1 74 . 1 1 5 5 DG H5' H 1 4.17 0.02 . 2 . . . B 5 DG H5' . 25915 1 75 . 1 1 5 5 DG H5'' H 1 4.29 0.02 . 2 . . . B 5 DG H5'' . 25915 1 76 . 1 1 5 5 DG H8 H 1 7.44 0.02 . 1 . . . B 5 DG H8 . 25915 1 77 . 1 1 5 5 DG C1' C 13 80.92 0.05 . 1 . . . B 5 DG C1' . 25915 1 78 . 1 1 5 5 DG C2' C 13 38.98 0.05 . 1 . . . B 5 DG C2' . 25915 1 79 . 1 1 5 5 DG C3' C 13 69.36 0.05 . 1 . . . B 5 DG C3' . 25915 1 80 . 1 1 5 5 DG C4' C 13 84.53 0.05 . 1 . . . B 5 DG C4' . 25915 1 81 . 1 1 5 5 DG C5' C 13 63.89 0.05 . 1 . . . B 5 DG C5' . 25915 1 82 . 1 1 5 5 DG C8 C 13 136.13 0.05 . 1 . . . B 5 DG C8 . 25915 1 stop_ save_