################################### # 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_shifts_BacTrx_wt _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_BacTrx_wt _Assigned_chem_shift_list.Entry_ID 5240 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_BacTrx _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-1H DQCOSY' 1 $sample_1 . 5240 1 2 '2D 1H-1H NOESY' 1 $sample_1 . 5240 1 3 '2D 1H-1H TOCSY' 1 $sample_1 . 5240 1 4 '2D 1H-15N HSQC' 1 $sample_1 . 5240 1 5 '3D 1H-1H-15N NOESY' 1 $sample_1 . 5240 1 6 '3D 1H-1H-15N TOCSY' 1 $sample_1 . 5240 1 7 '3D HNHA' 1 $sample_1 . 5240 1 8 '3D HNHB' 1 $sample_1 . 5240 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 2 2 THR N N 15 121.9 0.1 . 1 . . . . . . . . 5240 1 2 . 1 1 3 3 MET N N 15 124.2 0.1 . 1 . . . . . . . . 5240 1 3 . 1 1 4 4 THR N N 15 123.8 0.1 . 1 . . . . . . . . 5240 1 4 . 1 1 5 5 LEU N N 15 129.3 0.1 . 1 . . . . . . . . 5240 1 5 . 1 1 6 6 THR N N 15 111.8 0.1 . 1 . . . . . . . . 5240 1 6 . 1 1 7 7 ASP N N 15 121.1 0.1 . 1 . . . . . . . . 5240 1 7 . 1 1 8 8 ALA N N 15 121.0 0.1 . 1 . . . . . . . . 5240 1 8 . 1 1 9 9 ASN N N 15 116.5 0.1 . 1 . . . . . . . . 5240 1 9 . 1 1 9 9 ASN ND2 N 15 107.2 0.1 . 1 . . . . . . . . 5240 1 10 . 1 1 10 10 PHE N N 15 124.1 0.1 . 1 . . . . . . . . 5240 1 11 . 1 1 11 11 GLN N N 15 116.1 0.1 . 1 . . . . . . . . 5240 1 12 . 1 1 11 11 GLN NE2 N 15 113.0 0.1 . 1 . . . . . . . . 5240 1 13 . 1 1 12 12 GLN N N 15 117.5 0.1 . 1 . . . . . . . . 5240 1 14 . 1 1 12 12 GLN NE2 N 15 113.0 0.1 . 1 . . . . . . . . 5240 1 15 . 1 1 13 13 ALA N N 15 121.8 0.1 . 1 . . . . . . . . 5240 1 16 . 1 1 14 14 ILE N N 15 109.4 0.1 . 1 . . . . . . . . 5240 1 17 . 1 1 15 15 GLN N N 15 120.4 0.1 . 1 . . . . . . . . 5240 1 18 . 1 1 15 15 GLN NE2 N 15 113.5 0.1 . 1 . . . . . . . . 5240 1 19 . 1 1 16 16 GLY N N 15 109.2 0.1 . 1 . . . . . . . . 5240 1 20 . 1 1 17 17 ASP N N 15 119.0 0.1 . 1 . . . . . . . . 5240 1 21 . 1 1 18 18 LYS N N 15 122.7 0.1 . 1 . . . . . . . . 5240 1 22 . 1 1 20 20 VAL N N 15 126.1 0.1 . 1 . . . . . . . . 5240 1 23 . 1 1 21 21 LEU N N 15 132.6 0.1 . 1 . . . . . . . . 5240 1 24 . 1 1 22 22 VAL N N 15 128.2 0.1 . 1 . . . . . . . . 5240 1 25 . 1 1 23 23 ASP N N 15 126.7 0.1 . 1 . . . . . . . . 5240 1 26 . 1 1 24 24 PHE N N 15 130.6 0.1 . 1 . . . . . . . . 5240 1 27 . 1 1 25 25 TRP N N 15 122.0 0.1 . 1 . . . . . . . . 5240 1 28 . 1 1 25 25 TRP NE1 N 15 132.5 0.1 . 1 . . . . . . . . 5240 1 29 . 1 1 26 26 ALA N N 15 117.7 0.1 . 1 . . . . . . . . 5240 1 30 . 1 1 27 27 ALA N N 15 125.1 0.1 . 1 . . . . . . . . 5240 1 31 . 1 1 28 28 TRP N N 15 113.4 0.1 . 1 . . . . . . . . 5240 1 32 . 1 1 28 28 TRP NE1 N 15 138.3 0.1 . 1 . . . . . . . . 5240 1 33 . 1 1 29 29 CYS N N 15 122.7 0.1 . 1 . . . . . . . . 5240 1 34 . 1 1 30 30 GLY N N 15 123.6 0.1 . 1 . . . . . . . . 5240 1 35 . 1 1 32 32 CYS N N 15 112.7 0.1 . 1 . . . . . . . . 5240 1 36 . 1 1 33 33 ARG N N 15 123.5 0.1 . 1 . . . . . . . . 5240 1 37 . 1 1 34 34 MET N N 15 119.0 0.1 . 1 . . . . . . . . 5240 1 38 . 1 1 35 35 MET N N 15 117.2 0.1 . 1 . . . . . . . . 5240 1 39 . 1 1 36 36 ALA N N 15 124.3 0.1 . 1 . . . . . . . . 5240 1 40 . 1 1 38 38 VAL N N 15 121.3 0.1 . 1 . . . . . . . . 5240 1 41 . 1 1 39 39 LEU N N 15 121.3 0.1 . 1 . . . . . . . . 5240 1 42 . 1 1 40 40 GLU N N 15 119.0 0.1 . 1 . . . . . . . . 5240 1 43 . 1 1 41 41 GLU N N 15 121.0 0.1 . 1 . . . . . . . . 5240 1 44 . 1 1 42 42 PHE N N 15 122.9 0.1 . 1 . . . . . . . . 5240 1 45 . 1 1 43 43 ALA N N 15 121.9 0.1 . 1 . . . . . . . . 5240 1 46 . 1 1 44 44 GLU N N 15 117.7 0.1 . 1 . . . . . . . . 5240 1 47 . 1 1 45 45 ALA N N 15 121.3 0.1 . 1 . . . . . . . . 5240 1 48 . 1 1 46 46 HIS N N 15 113.5 0.1 . 1 . . . . . . . . 5240 1 49 . 1 1 47 47 ALA N N 15 125.4 0.1 . 1 . . . . . . . . 5240 1 50 . 1 1 48 48 ASP N N 15 115.0 0.1 . 1 . . . . . . . . 5240 1 51 . 1 1 49 49 LYS N N 15 119.3 0.1 . 1 . . . . . . . . 5240 1 52 . 1 1 50 50 VAL N N 15 116.7 0.1 . 1 . . . . . . . . 5240 1 53 . 1 1 51 51 THR N N 15 124.2 0.1 . 1 . . . . . . . . 5240 1 54 . 1 1 52 52 VAL N N 15 130.0 0.1 . 1 . . . . . . . . 5240 1 55 . 1 1 53 53 ALA N N 15 131.2 0.1 . 1 . . . . . . . . 5240 1 56 . 1 1 54 54 LYS N N 15 119.0 0.1 . 1 . . . . . . . . 5240 1 57 . 1 1 55 55 LEU N N 15 125.4 0.1 . 1 . . . . . . . . 5240 1 58 . 1 1 56 56 ASN N N 15 127.4 0.1 . 1 . . . . . . . . 5240 1 59 . 1 1 56 56 ASN ND2 N 15 111.3 0.1 . 1 . . . . . . . . 5240 1 60 . 1 1 57 57 VAL N N 15 124.6 0.1 . 1 . . . . . . . . 5240 1 61 . 1 1 58 58 ASP N N 15 122.7 0.1 . 1 . . . . . . . . 5240 1 62 . 1 1 59 59 GLU N N 15 117.0 0.1 . 1 . . . . . . . . 5240 1 63 . 1 1 60 60 ASN N N 15 117.2 0.1 . 1 . . . . . . . . 5240 1 64 . 1 1 60 60 ASN ND2 N 15 123.1 0.1 . 1 . . . . . . . . 5240 1 65 . 1 1 62 62 GLU N N 15 123.5 0.1 . 1 . . . . . . . . 5240 1 66 . 1 1 63 63 THR N N 15 122.3 0.1 . 1 . . . . . . . . 5240 1 67 . 1 1 64 64 THR N N 15 117.7 0.1 . 1 . . . . . . . . 5240 1 68 . 1 1 65 65 SER N N 15 115.5 0.1 . 1 . . . . . . . . 5240 1 69 . 1 1 66 66 GLN N N 15 124.9 0.1 . 1 . . . . . . . . 5240 1 70 . 1 1 66 66 GLN NE2 N 15 113.0 0.1 . 1 . . . . . . . . 5240 1 71 . 1 1 67 67 PHE N N 15 113.8 0.1 . 1 . . . . . . . . 5240 1 72 . 1 1 68 68 GLY N N 15 110.9 0.1 . 1 . . . . . . . . 5240 1 73 . 1 1 69 69 ILE N N 15 119.0 0.1 . 1 . . . . . . . . 5240 1 74 . 1 1 70 70 MET N N 15 128.9 0.1 . 1 . . . . . . . . 5240 1 75 . 1 1 71 71 SER N N 15 116.6 0.1 . 1 . . . . . . . . 5240 1 76 . 1 1 72 72 ILE N N 15 118.4 0.1 . 1 . . . . . . . . 5240 1 77 . 1 1 74 74 THR N N 15 121.1 0.1 . 1 . . . . . . . . 5240 1 78 . 1 1 75 75 LEU N N 15 128.7 0.1 . 1 . . . . . . . . 5240 1 79 . 1 1 76 76 ILE N N 15 121.7 0.1 . 1 . . . . . . . . 5240 1 80 . 1 1 77 77 LEU N N 15 130.0 0.1 . 1 . . . . . . . . 5240 1 81 . 1 1 78 78 PHE N N 15 129.3 0.1 . 1 . . . . . . . . 5240 1 82 . 1 1 79 79 LYS N N 15 120.3 0.1 . 1 . . . . . . . . 5240 1 83 . 1 1 80 80 GLY N N 15 120.1 0.1 . 1 . . . . . . . . 5240 1 84 . 1 1 81 81 GLY N N 15 106.2 0.1 . 1 . . . . . . . . 5240 1 85 . 1 1 82 82 ARG N N 15 119.7 0.1 . 1 . . . . . . . . 5240 1 86 . 1 1 84 84 VAL N N 15 122.4 0.1 . 1 . . . . . . . . 5240 1 87 . 1 1 85 85 LYS N N 15 120.0 0.1 . 1 . . . . . . . . 5240 1 88 . 1 1 86 86 GLN N N 15 124.9 0.1 . 1 . . . . . . . . 5240 1 89 . 1 1 86 86 GLN NE2 N 15 110.5 0.1 . 1 . . . . . . . . 5240 1 90 . 1 1 87 87 LEU N N 15 127.1 0.1 . 1 . . . . . . . . 5240 1 91 . 1 1 88 88 ILE N N 15 125.3 0.1 . 1 . . . . . . . . 5240 1 92 . 1 1 89 89 GLY N N 15 114.8 0.1 . 1 . . . . . . . . 5240 1 93 . 1 1 90 90 TYR N N 15 119.7 0.1 . 1 . . . . . . . . 5240 1 94 . 1 1 91 91 GLN N N 15 129.2 0.1 . 1 . . . . . . . . 5240 1 95 . 1 1 91 91 GLN NE2 N 15 111.5 0.1 . 1 . . . . . . . . 5240 1 96 . 1 1 93 93 LYS N N 15 124.4 0.1 . 1 . . . . . . . . 5240 1 97 . 1 1 94 94 GLU N N 15 116.6 0.1 . 1 . . . . . . . . 5240 1 98 . 1 1 95 95 GLN N N 15 120.8 0.1 . 1 . . . . . . . . 5240 1 99 . 1 1 95 95 GLN NE2 N 15 113.5 0.1 . 1 . . . . . . . . 5240 1 100 . 1 1 96 96 LEU N N 15 123.2 0.1 . 1 . . . . . . . . 5240 1 101 . 1 1 97 97 GLU N N 15 115.9 0.1 . 1 . . . . . . . . 5240 1 102 . 1 1 98 98 ALA N N 15 120.9 0.1 . 1 . . . . . . . . 5240 1 103 . 1 1 99 99 GLN N N 15 116.4 0.1 . 1 . . . . . . . . 5240 1 104 . 1 1 99 99 GLN NE2 N 15 112.0 0.1 . 1 . . . . . . . . 5240 1 105 . 1 1 100 100 LEU N N 15 117.8 0.1 . 1 . . . . . . . . 5240 1 106 . 1 1 101 101 ALA N N 15 123.8 0.1 . 1 . . . . . . . . 5240 1 107 . 1 1 102 102 ASP N N 15 115.0 0.1 . 1 . . . . . . . . 5240 1 108 . 1 1 103 103 VAL N N 15 114.9 0.1 . 1 . . . . . . . . 5240 1 109 . 1 1 104 104 LEU N N 15 120.8 0.1 . 1 . . . . . . . . 5240 1 110 . 1 1 105 105 GLN N N 15 124.7 0.1 . 1 . . . . . . . . 5240 1 111 . 1 1 105 105 GLN NE2 N 15 113.4 0.1 . 1 . . . . . . . . 5240 1 stop_ save_