################################### # 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51035 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 2 '2D 1H-1H TOCSY' . . . 51035 1 3 '2D 1H-1H NOESY' . . . 51035 1 4 '2D 1H-13C HSQC aromatic' . . . 51035 1 6 '2D 1H-13C HSQC anomeric' . . . 51035 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 2 $software_2 . . 51035 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 H1' H 1 5.733 0.0 . 1 . . . . . 1 DT H1' . 51035 1 2 . 1 . 1 1 1 DT H6 H 1 7.2656 0.0 . 1 . . . . . 1 DT H6 . 51035 1 3 . 1 . 1 1 1 DT C6 C 13 139.1064 0.0 . 1 . . . . . 1 DT C6 . 51035 1 4 . 1 . 1 2 2 DA H1' H 1 5.9233 0.0 . 1 . . . . . 2 DA H1' . 51035 1 5 . 1 . 1 2 2 DA H8 H 1 8.319 0.0 . 1 . . . . . 2 DA H8 . 51035 1 6 . 1 . 1 2 2 DA C1' C 13 85.0539 0.0 . 1 . . . . . 2 DA C1' . 51035 1 7 . 1 . 1 3 3 DA H1' H 1 6.2075 0.0 . 1 . . . . . 3 DA H1' . 51035 1 8 . 1 . 1 3 3 DA H8 H 1 8.1998 0.0 . 1 . . . . . 3 DA H8 . 51035 1 9 . 1 . 1 3 3 DA C1' C 13 84.8861 0.0 . 1 . . . . . 3 DA C1' . 51035 1 10 . 1 . 1 3 3 DA C8 C 13 141.1654 0.0 . 1 . . . . . 3 DA C8 . 51035 1 11 . 1 . 1 4 4 DT H1' H 1 5.7502 0.0 . 1 . . . . . 4 DT H1' . 51035 1 12 . 1 . 1 4 4 DT H6 H 1 7.0679 0.0 . 1 . . . . . 4 DT H6 . 51035 1 13 . 1 . 1 4 4 DT C1' C 13 85.0485 0.0 . 1 . . . . . 4 DT C1' . 51035 1 14 . 1 . 1 4 4 DT C6 C 13 138.0928 0.0 . 1 . . . . . 4 DT C6 . 51035 1 15 . 1 . 1 5 5 DG H1' H 1 5.9096 0.0 . 1 . . . . . 5 DG H1' . 51035 1 16 . 1 . 1 5 5 DG H8 H 1 7.7235 0.0 . 1 . . . . . 5 DG H8 . 51035 1 17 . 1 . 1 5 5 DG C1' C 13 84.8131 0.0 . 1 . . . . . 5 DG C1' . 51035 1 18 . 1 . 1 5 5 DG C8 C 13 138.1746 0.0 . 1 . . . . . 5 DG C8 . 51035 1 19 . 1 . 1 6 6 DT H1' H 1 5.7506 0.0 . 1 . . . . . 6 DT H1' . 51035 1 20 . 1 . 1 6 6 DT H6 H 1 7.1957 0.0 . 1 . . . . . 6 DT H6 . 51035 1 21 . 1 . 1 6 6 DT C1' C 13 85.3603 0.0 . 1 . . . . . 6 DT C1' . 51035 1 22 . 1 . 1 6 6 DT C6 C 13 138.5092 0.0 . 1 . . . . . 6 DT C6 . 51035 1 23 . 1 . 1 7 7 DA H1' H 1 6.2083 0.0 . 1 . . . . . 7 DA H1' . 51035 1 24 . 1 . 1 7 7 DA H8 H 1 8.2519 0.0 . 1 . . . . . 7 DA H8 . 51035 1 25 . 1 . 1 7 7 DA C1' C 13 85.0732 0.0 . 1 . . . . . 7 DA C1' . 51035 1 26 . 1 . 1 7 7 DA C8 C 13 141.6183 0.0 . 1 . . . . . 7 DA C8 . 51035 1 27 . 1 . 1 8 8 DT H1' H 1 5.7226 0.0 . 1 . . . . . 8 DT H1' . 51035 1 28 . 1 . 1 8 8 DT H6 H 1 7.0678 0.0 . 1 . . . . . 8 DT H6 . 51035 1 29 . 1 . 1 8 8 DT C1' C 13 84.9335 0.0 . 1 . . . . . 8 DT C1' . 51035 1 30 . 1 . 1 8 8 DT C6 C 13 138.1815 0.0 . 1 . . . . . 8 DT C6 . 51035 1 31 . 1 . 1 9 9 DG H1' H 1 5.8342 0.0 . 1 . . . . . 9 DG H1' . 51035 1 32 . 1 . 1 9 9 DG H8 H 1 7.8002 0.0 . 1 . . . . . 9 DG H8 . 51035 1 33 . 1 . 1 9 9 DG C1' C 13 84.3968 0.0 . 1 . . . . . 9 DG C1' . 51035 1 34 . 1 . 1 9 9 DG C8 C 13 138.1011 0.0 . 1 . . . . . 9 DG C8 . 51035 1 35 . 1 . 1 10 10 DC H1' H 1 5.9549 0.0 . 1 . . . . . 10 DC H1' . 51035 1 36 . 1 . 1 10 10 DC H5 H 1 5.3108 0.0 . 1 . . . . . 10 DC H5 . 51035 1 37 . 1 . 1 10 10 DC H6 H 1 7.3791 0.0 . 1 . . . . . 10 DC H6 . 51035 1 38 . 1 . 1 10 10 DC C1' C 13 85.8981 0.0 . 1 . . . . . 10 DC C1' . 51035 1 39 . 1 . 1 10 10 DC C6 C 13 142.2402 0.0 . 1 . . . . . 10 DC C6 . 51035 1 40 . 1 . 1 11 11 DT H1' H 1 5.9542 0.0 . 1 . . . . . 11 DT H1' . 51035 1 41 . 1 . 1 11 11 DT H6 H 1 7.3728 0.0 . 1 . . . . . 11 DT H6 . 51035 1 42 . 1 . 1 11 11 DT C1' C 13 85.1045 0.0 . 1 . . . . . 11 DT C1' . 51035 1 43 . 1 . 1 11 11 DT C6 C 13 139.849 0.0 . 1 . . . . . 11 DT C6 . 51035 1 44 . 2 . 2 2 2 DA H1' H 1 5.9791 0.0 . 1 . . . . . 2 DA H1' . 51035 1 45 . 2 . 2 2 2 DA C1' C 13 85.2737 0.0 . 1 . . . . . 2 DA C1' . 51035 1 46 . 2 . 2 3 3 DG H1' H 1 5.7625 0.0 . 1 . . . . . 3 DG H1' . 51035 1 47 . 2 . 2 3 3 DG H8 H 1 7.7122 0.0 . 1 . . . . . 3 DG H8 . 51035 1 48 . 2 . 2 3 3 DG C1' C 13 84.0213 0.0 . 1 . . . . . 3 DG C1' . 51035 1 49 . 2 . 2 3 3 DG C8 C 13 137.403 0.0 . 1 . . . . . 3 DG C8 . 51035 1 50 . 2 . 2 4 4 DC H1' H 1 5.663 0.0 . 1 . . . . . 4 DC H1' . 51035 1 51 . 2 . 2 4 4 DC H5 H 1 5.2912 0.0 . 1 . . . . . 4 DC H5 . 51035 1 52 . 2 . 2 4 4 DC H6 H 1 7.3164 0.0 . 1 . . . . . 4 DC H6 . 51035 1 53 . 2 . 2 4 4 DC C1' C 13 86.4304 0.0 . 1 . . . . . 4 DC C1' . 51035 1 54 . 2 . 2 4 4 DC C6 C 13 142.4139 0.0 . 1 . . . . . 4 DC C6 . 51035 1 55 . 2 . 2 5 5 DA H1' H 1 6.2034 0.0 . 1 . . . . . 5 DA H1' . 51035 1 56 . 2 . 2 5 5 DA H8 H 1 8.2524 0.0 . 1 . . . . . 5 DA H8 . 51035 1 57 . 2 . 2 5 5 DA C1' C 13 85.2173 0.0 . 1 . . . . . 5 DA C1' . 51035 1 58 . 2 . 2 5 5 DA C8 C 13 141.8455 0.0 . 1 . . . . . 5 DA C8 . 51035 1 59 . 2 . 2 6 6 DT H1' H 1 5.6142 0.0 . 1 . . . . . 6 DT H1' . 51035 1 60 . 2 . 2 6 6 DT H6 H 1 7.1149 0.0 . 1 . . . . . 6 DT H6 . 51035 1 61 . 2 . 2 6 6 DT C1' C 13 84.7922 0.0 . 1 . . . . . 6 DT C1' . 51035 1 62 . 2 . 2 6 6 DT C6 C 13 138.3002 0.0 . 1 . . . . . 6 DT C6 . 51035 1 63 . 2 . 2 7 7 DA H1' H 1 6.1345 0.0 . 1 . . . . . 7 DA H1' . 51035 1 64 . 2 . 2 7 7 DA H8 H 1 8.1816 0.0 . 1 . . . . . 7 DA H8 . 51035 1 65 . 2 . 2 7 7 DA C1' C 13 84.888 0.0 . 1 . . . . . 7 DA C1' . 51035 1 66 . 2 . 2 7 7 DA C8 C 13 141.6352 0.0 . 1 . . . . . 7 DA C8 . 51035 1 67 . 2 . 2 8 8 DC H1' H 1 5.5294 0.0 . 1 . . . . . 8 DC H1' . 51035 1 68 . 2 . 2 8 8 DC H6 H 1 7.2533 0.0 . 1 . . . . . 8 DC H6 . 51035 1 69 . 2 . 2 8 8 DC C1' C 13 85.9053 0.0 . 1 . . . . . 8 DC C1' . 51035 1 70 . 2 . 2 8 8 DC C6 C 13 142.2162 0.0 . 1 . . . . . 8 DC C6 . 51035 1 71 . 2 . 2 9 9 DA H1' H 1 6.1773 0.0 . 1 . . . . . 9 DA H1' . 51035 1 72 . 2 . 2 9 9 DA H8 H 1 8.1775 0.0 . 1 . . . . . 9 DA H8 . 51035 1 73 . 2 . 2 9 9 DA C1' C 13 85.3846 0.0 . 1 . . . . . 9 DA C1' . 51035 1 74 . 2 . 2 9 9 DA C8 C 13 141.6365 0.0 . 1 . . . . . 9 DA C8 . 51035 1 75 . 2 . 2 10 10 DT H1' H 1 5.9618 0.0 . 1 . . . . . 10 DT H1' . 51035 1 76 . 2 . 2 10 10 DT H6 H 1 7.1931 0.0 . 1 . . . . . 10 DT H6 . 51035 1 77 . 2 . 2 10 10 DT C1' C 13 85.4649 0.0 . 1 . . . . . 10 DT C1' . 51035 1 78 . 2 . 2 10 10 DT C6 C 13 138.3485 0.0 . 1 . . . . . 10 DT C6 . 51035 1 79 . 2 . 2 11 11 DT H1' H 1 5.9619 0.0 . 1 . . . . . 11 DT H1' . 51035 1 80 . 2 . 2 11 11 DT H6 H 1 7.3123 0.0 . 1 . . . . . 11 DT H6 . 51035 1 81 . 2 . 2 11 11 DT C6 C 13 140.0109 0.0 . 1 . . . . . 11 DT C6 . 51035 1 stop_ save_