################################### # 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 34735 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 1 '2D 1H-1H NOESY' . . . 34735 1 2 '2D 1H-1H TOCSY' . . . 34735 1 3 '2D DQF-COSY' . . . 34735 1 4 '2D 1H-19F HOESY' . . . 34735 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 6.182 . . . . . . . A 1 DT H1' . 34735 1 2 . 1 . 1 1 1 DT H2' H 1 2.313 . . . . . . . A 1 DT H2' . 34735 1 3 . 1 . 1 1 1 DT H2'' H 1 2.645 . . . . . . . A 1 DT H2'' . 34735 1 4 . 1 . 1 1 1 DT H3' H 1 4.778 . . . . . . . A 1 DT H3' . 34735 1 5 . 1 . 1 1 1 DT H5' H 1 3.803 . . . . . . . A 1 DT H5' . 34735 1 6 . 1 . 1 1 1 DT H5'' H 1 3.803 . . . . . . . A 1 DT H5'' . 34735 1 7 . 1 . 1 1 1 DT H6 H 1 7.643 . . . . . . . A 1 DT H6 . 34735 1 8 . 1 . 1 1 1 DT H71 H 1 1.805 . . . . . . . A 1 DT H71 . 34735 1 9 . 1 . 1 1 1 DT H72 H 1 1.805 . . . . . . . A 1 DT H72 . 34735 1 10 . 1 . 1 1 1 DT H73 H 1 1.805 . . . . . . . A 1 DT H73 . 34735 1 11 . 1 . 1 2 2 CFL H1' H 1 6.331 . . . . . . . A 2 CFL H1' . 34735 1 12 . 1 . 1 2 2 CFL H2' H 1 5.227 . . . . . . . A 2 CFL H2' . 34735 1 13 . 1 . 1 2 2 CFL H3' H 1 4.947 . . . . . . . A 2 CFL H3' . 34735 1 14 . 1 . 1 2 2 CFL H4' H 1 4.194 . . . . . . . A 2 CFL H4' . 34735 1 15 . 1 . 1 2 2 CFL H5 H 1 6.027 . . . . . . . A 2 CFL H5 . 34735 1 16 . 1 . 1 2 2 CFL H5'1 H 1 4.191 . . . . . . . A 2 CFL H5'1 . 34735 1 17 . 1 . 1 2 2 CFL H5'2 H 1 4.191 . . . . . . . A 2 CFL H5'2 . 34735 1 18 . 1 . 1 2 2 CFL H6 H 1 7.668 . . . . . . . A 2 CFL H6 . 34735 1 19 . 1 . 1 2 2 CFL F F 19 -194.537 . . . . . . . A 2 CFL F . 34735 1 20 . 1 . 1 2 2 CFL HN41 H 1 8.758 . . . . . . . A 2 CFL HN41 . 34735 1 21 . 1 . 1 2 2 CFL HN42 H 1 9.244 . . . . . . . A 2 CFL HN42 . 34735 1 22 . 1 . 1 3 3 CFL H1' H 1 6.414 . . . . . . . A 3 CFL H1' . 34735 1 23 . 1 . 1 3 3 CFL H2' H 1 5.724 . . . . . . . A 3 CFL H2' . 34735 1 24 . 1 . 1 3 3 CFL H3' H 1 4.915 . . . . . . . A 3 CFL H3' . 34735 1 25 . 1 . 1 3 3 CFL H4' H 1 4.364 . . . . . . . A 3 CFL H4' . 34735 1 26 . 1 . 1 3 3 CFL H5 H 1 5.935 . . . . . . . A 3 CFL H5 . 34735 1 27 . 1 . 1 3 3 CFL H5'1 H 1 4.171 . . . . . . . A 3 CFL H5'1 . 34735 1 28 . 1 . 1 3 3 CFL H5'2 H 1 4.171 . . . . . . . A 3 CFL H5'2 . 34735 1 29 . 1 . 1 3 3 CFL H6 H 1 7.577 . . . . . . . A 3 CFL H6 . 34735 1 30 . 1 . 1 3 3 CFL F F 19 -189.286 . . . . . . . A 3 CFL F . 34735 1 31 . 1 . 1 3 3 CFL HN41 H 1 8.392 . . . . . . . A 3 CFL HN41 . 34735 1 32 . 1 . 1 3 3 CFL HN42 H 1 9.232 . . . . . . . A 3 CFL HN42 . 34735 1 33 . 1 . 1 4 4 CFL H1' H 1 6.300 . . . . . . . A 4 CFL H1' . 34735 1 34 . 1 . 1 4 4 CFL H2' H 1 5.133 . . . . . . . A 4 CFL H2' . 34735 1 35 . 1 . 1 4 4 CFL H3' H 1 4.764 . . . . . . . A 4 CFL H3' . 34735 1 36 . 1 . 1 4 4 CFL H4' H 1 4.474 . . . . . . . A 4 CFL H4' . 34735 1 37 . 1 . 1 4 4 CFL H5 H 1 6.071 . . . . . . . A 4 CFL H5 . 34735 1 38 . 1 . 1 4 4 CFL H5'1 H 1 4.084 . . . . . . . A 4 CFL H5'1 . 34735 1 39 . 1 . 1 4 4 CFL H5'2 H 1 4.084 . . . . . . . A 4 CFL H5'2 . 34735 1 40 . 1 . 1 4 4 CFL H6 H 1 7.758 . . . . . . . A 4 CFL H6 . 34735 1 41 . 1 . 1 4 4 CFL F F 19 -201.856 . . . . . . . A 4 CFL F . 34735 1 42 . 1 . 1 4 4 CFL HN41 H 1 8.458 . . . . . . . A 4 CFL HN41 . 34735 1 43 . 1 . 1 4 4 CFL HN42 H 1 8.835 . . . . . . . A 4 CFL HN42 . 34735 1 44 . 1 . 1 5 5 CFL H1' H 1 6.287 . . . . . . . A 5 CFL H1' . 34735 1 45 . 1 . 1 5 5 CFL H2' H 1 5.556 . . . . . . . A 5 CFL H2' . 34735 1 46 . 1 . 1 5 5 CFL H3' H 1 4.623 . . . . . . . A 5 CFL H3' . 34735 1 47 . 1 . 1 5 5 CFL H4' H 1 4.516 . . . . . . . A 5 CFL H4' . 34735 1 48 . 1 . 1 5 5 CFL H5 H 1 6.038 . . . . . . . A 5 CFL H5 . 34735 1 49 . 1 . 1 5 5 CFL H5'1 H 1 4.098 . . . . . . . A 5 CFL H5'1 . 34735 1 50 . 1 . 1 5 5 CFL H5'2 H 1 4.098 . . . . . . . A 5 CFL H5'2 . 34735 1 51 . 1 . 1 5 5 CFL H6 H 1 7.698 . . . . . . . A 5 CFL H6 . 34735 1 52 . 1 . 1 5 5 CFL F F 19 -192.259 . . . . . . . A 5 CFL F . 34735 1 53 . 1 . 1 5 5 CFL HN41 H 1 8.721 . . . . . . . A 5 CFL HN41 . 34735 1 54 . 1 . 1 5 5 CFL HN42 H 1 9.177 . . . . . . . A 5 CFL HN42 . 34735 1 55 . 1 . 1 6 6 CFL H1' H 1 6.570 . . . . . . . A 6 CFL H1' . 34735 1 56 . 1 . 1 6 6 CFL H2' H 1 5.148 . . . . . . . A 6 CFL H2' . 34735 1 57 . 1 . 1 6 6 CFL H3' H 1 4.498 . . . . . . . A 6 CFL H3' . 34735 1 58 . 1 . 1 6 6 CFL H4' H 1 4.280 . . . . . . . A 6 CFL H4' . 34735 1 59 . 1 . 1 6 6 CFL H5 H 1 5.943 . . . . . . . A 6 CFL H5 . 34735 1 60 . 1 . 1 6 6 CFL H6 H 1 7.686 . . . . . . . A 6 CFL H6 . 34735 1 61 . 1 . 1 6 6 CFL F F 19 -199.098 . . . . . . . A 6 CFL F . 34735 1 62 . 1 . 1 6 6 CFL HN41 H 1 8.305 . . . . . . . A 6 CFL HN41 . 34735 1 63 . 1 . 1 6 6 CFL HN42 H 1 9.201 . . . . . . . A 6 CFL HN42 . 34735 1 64 . 2 . 1 1 1 DT H1' H 1 6.182 . . . . . . . B 7 DT H1' . 34735 1 65 . 2 . 1 1 1 DT H2' H 1 2.313 . . . . . . . B 7 DT H2' . 34735 1 66 . 2 . 1 1 1 DT H2'' H 1 2.645 . . . . . . . B 7 DT H2'' . 34735 1 67 . 2 . 1 1 1 DT H3' H 1 4.778 . . . . . . . B 7 DT H3' . 34735 1 68 . 2 . 1 1 1 DT H5' H 1 3.803 . . . . . . . B 7 DT H5' . 34735 1 69 . 2 . 1 1 1 DT H5'' H 1 3.803 . . . . . . . B 7 DT H5'' . 34735 1 70 . 2 . 1 1 1 DT H6 H 1 7.643 . . . . . . . B 7 DT H6 . 34735 1 71 . 2 . 1 1 1 DT H71 H 1 1.805 . . . . . . . B 7 DT H71 . 34735 1 72 . 2 . 1 1 1 DT H72 H 1 1.805 . . . . . . . B 7 DT H72 . 34735 1 73 . 2 . 1 1 1 DT H73 H 1 1.805 . . . . . . . B 7 DT H73 . 34735 1 74 . 2 . 1 2 2 CFL H1' H 1 6.331 . . . . . . . B 8 CFL H1' . 34735 1 75 . 2 . 1 2 2 CFL H2' H 1 5.227 . . . . . . . B 8 CFL H2' . 34735 1 76 . 2 . 1 2 2 CFL H3' H 1 4.947 . . . . . . . B 8 CFL H3' . 34735 1 77 . 2 . 1 2 2 CFL H4' H 1 4.194 . . . . . . . B 8 CFL H4' . 34735 1 78 . 2 . 1 2 2 CFL H5 H 1 6.027 . . . . . . . B 8 CFL H5 . 34735 1 79 . 2 . 1 2 2 CFL H5'1 H 1 4.191 . . . . . . . B 8 CFL H5'1 . 34735 1 80 . 2 . 1 2 2 CFL H5'2 H 1 4.191 . . . . . . . B 8 CFL H5'2 . 34735 1 81 . 2 . 1 2 2 CFL H6 H 1 7.668 . . . . . . . B 8 CFL H6 . 34735 1 82 . 2 . 1 2 2 CFL F F 19 -194.537 . . . . . . . B 8 CFL F . 34735 1 83 . 2 . 1 2 2 CFL HN41 H 1 8.758 . . . . . . . B 8 CFL HN41 . 34735 1 84 . 2 . 1 2 2 CFL HN42 H 1 9.244 . . . . . . . B 8 CFL HN42 . 34735 1 85 . 2 . 1 3 3 CFL H1' H 1 6.414 . . . . . . . B 9 CFL H1' . 34735 1 86 . 2 . 1 3 3 CFL H2' H 1 5.724 . . . . . . . B 9 CFL H2' . 34735 1 87 . 2 . 1 3 3 CFL H3' H 1 4.915 . . . . . . . B 9 CFL H3' . 34735 1 88 . 2 . 1 3 3 CFL H4' H 1 4.364 . . . . . . . B 9 CFL H4' . 34735 1 89 . 2 . 1 3 3 CFL H5 H 1 5.935 . . . . . . . B 9 CFL H5 . 34735 1 90 . 2 . 1 3 3 CFL H5'1 H 1 4.171 . . . . . . . B 9 CFL H5'1 . 34735 1 91 . 2 . 1 3 3 CFL H5'2 H 1 4.171 . . . . . . . B 9 CFL H5'2 . 34735 1 92 . 2 . 1 3 3 CFL H6 H 1 7.577 . . . . . . . B 9 CFL H6 . 34735 1 93 . 2 . 1 3 3 CFL F F 19 -189.286 . . . . . . . B 9 CFL F . 34735 1 94 . 2 . 1 3 3 CFL HN41 H 1 8.392 . . . . . . . B 9 CFL HN41 . 34735 1 95 . 2 . 1 3 3 CFL HN42 H 1 9.232 . . . . . . . B 9 CFL HN42 . 34735 1 96 . 2 . 1 4 4 CFL H1' H 1 6.300 . . . . . . . B 10 CFL H1' . 34735 1 97 . 2 . 1 4 4 CFL H2' H 1 5.133 . . . . . . . B 10 CFL H2' . 34735 1 98 . 2 . 1 4 4 CFL H3' H 1 4.764 . . . . . . . B 10 CFL H3' . 34735 1 99 . 2 . 1 4 4 CFL H4' H 1 4.474 . . . . . . . B 10 CFL H4' . 34735 1 100 . 2 . 1 4 4 CFL H5 H 1 6.071 . . . . . . . B 10 CFL H5 . 34735 1 101 . 2 . 1 4 4 CFL H5'1 H 1 4.084 . . . . . . . B 10 CFL H5'1 . 34735 1 102 . 2 . 1 4 4 CFL H5'2 H 1 4.084 . . . . . . . B 10 CFL H5'2 . 34735 1 103 . 2 . 1 4 4 CFL H6 H 1 7.758 . . . . . . . B 10 CFL H6 . 34735 1 104 . 2 . 1 4 4 CFL F F 19 -201.856 . . . . . . . B 10 CFL F . 34735 1 105 . 2 . 1 4 4 CFL HN41 H 1 8.458 . . . . . . . B 10 CFL HN41 . 34735 1 106 . 2 . 1 4 4 CFL HN42 H 1 8.835 . . . . . . . B 10 CFL HN42 . 34735 1 107 . 2 . 1 5 5 CFL H1' H 1 6.287 . . . . . . . B 11 CFL H1' . 34735 1 108 . 2 . 1 5 5 CFL H2' H 1 5.556 . . . . . . . B 11 CFL H2' . 34735 1 109 . 2 . 1 5 5 CFL H3' H 1 4.623 . . . . . . . B 11 CFL H3' . 34735 1 110 . 2 . 1 5 5 CFL H4' H 1 4.516 . . . . . . . B 11 CFL H4' . 34735 1 111 . 2 . 1 5 5 CFL H5 H 1 6.038 . . . . . . . B 11 CFL H5 . 34735 1 112 . 2 . 1 5 5 CFL H5'1 H 1 4.098 . . . . . . . B 11 CFL H5'1 . 34735 1 113 . 2 . 1 5 5 CFL H5'2 H 1 4.098 . . . . . . . B 11 CFL H5'2 . 34735 1 114 . 2 . 1 5 5 CFL H6 H 1 7.698 . . . . . . . B 11 CFL H6 . 34735 1 115 . 2 . 1 5 5 CFL F F 19 -192.259 . . . . . . . B 11 CFL F . 34735 1 116 . 2 . 1 5 5 CFL HN41 H 1 8.721 . . . . . . . B 11 CFL HN41 . 34735 1 117 . 2 . 1 5 5 CFL HN42 H 1 9.177 . . . . . . . B 11 CFL HN42 . 34735 1 118 . 2 . 1 6 6 CFL H1' H 1 6.570 . . . . . . . B 12 CFL H1' . 34735 1 119 . 2 . 1 6 6 CFL H2' H 1 5.148 . . . . . . . B 12 CFL H2' . 34735 1 120 . 2 . 1 6 6 CFL H3' H 1 4.498 . . . . . . . B 12 CFL H3' . 34735 1 121 . 2 . 1 6 6 CFL H4' H 1 4.280 . . . . . . . B 12 CFL H4' . 34735 1 122 . 2 . 1 6 6 CFL H5 H 1 5.943 . . . . . . . B 12 CFL H5 . 34735 1 123 . 2 . 1 6 6 CFL H6 H 1 7.686 . . . . . . . B 12 CFL H6 . 34735 1 124 . 2 . 1 6 6 CFL F F 19 -199.098 . . . . . . . B 12 CFL F . 34735 1 125 . 2 . 1 6 6 CFL HN41 H 1 8.305 . . . . . . . B 12 CFL HN41 . 34735 1 126 . 2 . 1 6 6 CFL HN42 H 1 9.201 . . . . . . . B 12 CFL HN42 . 34735 1 stop_ save_