################################### # 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 50345 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name TcPEX14 _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-15N HSQC' . . . 50345 1 2 '3D CBCA(CO)NH' . . . 50345 1 3 '3D HNCACB' . . . 50345 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 1 $software_1 . . 50345 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 3 3 MET H H 1 8.436 0.000 . 1 . . . . . 3 MET H . 50345 1 2 . 1 . 1 3 3 MET N N 15 119.723 0.000 . 1 . . . . . 3 MET N . 50345 1 3 . 1 . 1 4 4 GLY H H 1 8.278 0.000 . 1 . . . . . 4 GLY H . 50345 1 4 . 1 . 1 4 4 GLY N N 15 109.938 0.000 . 1 . . . . . 4 GLY N . 50345 1 5 . 1 . 1 5 5 TYR H H 1 8.043 0.000 . 1 . . . . . 5 TYR H . 50345 1 6 . 1 . 1 5 5 TYR N N 15 120.706 0.000 . 1 . . . . . 5 TYR N . 50345 1 7 . 1 . 1 7 7 GLU H H 1 7.459 0.000 . 1 . . . . . 7 GLU H . 50345 1 8 . 1 . 1 7 7 GLU N N 15 117.556 0.000 . 1 . . . . . 7 GLU N . 50345 1 9 . 1 . 1 8 8 GLU H H 1 8.492 0.000 . 1 . . . . . 8 GLU H . 50345 1 10 . 1 . 1 8 8 GLU N N 15 120.845 0.000 . 1 . . . . . 8 GLU N . 50345 1 11 . 1 . 1 9 9 SER H H 1 8.220 0.000 . 1 . . . . . 9 SER H . 50345 1 12 . 1 . 1 9 9 SER N N 15 116.001 0.000 . 1 . . . . . 9 SER N . 50345 1 13 . 1 . 1 10 10 GLU H H 1 8.288 0.000 . 1 . . . . . 10 GLU H . 50345 1 14 . 1 . 1 10 10 GLU N N 15 122.433 0.000 . 1 . . . . . 10 GLU N . 50345 1 15 . 1 . 1 11 11 LYS H H 1 8.006 0.000 . 1 . . . . . 11 LYS H . 50345 1 16 . 1 . 1 11 11 LYS N N 15 121.245 0.000 . 1 . . . . . 11 LYS N . 50345 1 17 . 1 . 1 12 12 ARG H H 1 7.915 0.000 . 1 . . . . . 12 ARG H . 50345 1 18 . 1 . 1 12 12 ARG N N 15 117.333 0.000 . 1 . . . . . 12 ARG N . 50345 1 19 . 1 . 1 13 13 LYS H H 1 7.817 0.000 . 1 . . . . . 13 LYS H . 50345 1 20 . 1 . 1 13 13 LYS N N 15 120.070 0.000 . 1 . . . . . 13 LYS N . 50345 1 21 . 1 . 1 14 14 ARG H H 1 8.001 0.000 . 1 . . . . . 14 ARG H . 50345 1 22 . 1 . 1 14 14 ARG N N 15 120.612 0.000 . 1 . . . . . 14 ARG N . 50345 1 23 . 1 . 1 15 15 VAL H H 1 8.210 0.000 . 1 . . . . . 15 VAL H . 50345 1 24 . 1 . 1 15 15 VAL N N 15 119.429 0.000 . 1 . . . . . 15 VAL N . 50345 1 25 . 1 . 1 16 16 SER H H 1 8.420 0.000 . 1 . . . . . 16 SER H . 50345 1 26 . 1 . 1 16 16 SER N N 15 115.349 0.000 . 1 . . . . . 16 SER N . 50345 1 27 . 1 . 1 17 17 SER H H 1 8.200 0.000 . 1 . . . . . 17 SER H . 50345 1 28 . 1 . 1 17 17 SER N N 15 117.794 0.000 . 1 . . . . . 17 SER N . 50345 1 29 . 1 . 1 18 18 ALA H H 1 7.831 0.000 . 1 . . . . . 18 ALA H . 50345 1 30 . 1 . 1 18 18 ALA N N 15 126.283 0.000 . 1 . . . . . 18 ALA N . 50345 1 31 . 1 . 1 19 19 VAL H H 1 8.393 0.000 . 1 . . . . . 19 VAL H . 50345 1 32 . 1 . 1 19 19 VAL N N 15 119.512 0.000 . 1 . . . . . 19 VAL N . 50345 1 33 . 1 . 1 20 20 GLN H H 1 7.373 0.000 . 1 . . . . . 20 GLN H . 50345 1 34 . 1 . 1 20 20 GLN HE21 H 1 6.827 0.000 . 1 . . . . . 20 GLN HE21 . 50345 1 35 . 1 . 1 20 20 GLN HE22 H 1 7.512 0.000 . 1 . . . . . 20 GLN HE22 . 50345 1 36 . 1 . 1 20 20 GLN N N 15 116.453 0.000 . 1 . . . . . 20 GLN N . 50345 1 37 . 1 . 1 20 20 GLN NE2 N 15 113.022 0.008 . 1 . . . . . 20 GLN NE2 . 50345 1 38 . 1 . 1 21 21 PHE H H 1 7.662 0.000 . 1 . . . . . 21 PHE H . 50345 1 39 . 1 . 1 21 21 PHE N N 15 120.444 0.000 . 1 . . . . . 21 PHE N . 50345 1 40 . 1 . 1 22 22 LEU H H 1 8.073 0.000 . 1 . . . . . 22 LEU H . 50345 1 41 . 1 . 1 22 22 LEU N N 15 117.739 0.000 . 1 . . . . . 22 LEU N . 50345 1 42 . 1 . 1 23 23 HIS H H 1 7.922 0.000 . 1 . . . . . 23 HIS H . 50345 1 43 . 1 . 1 23 23 HIS N N 15 117.049 0.000 . 1 . . . . . 23 HIS N . 50345 1 44 . 1 . 1 24 24 ASP H H 1 7.703 0.000 . 1 . . . . . 24 ASP H . 50345 1 45 . 1 . 1 24 24 ASP N N 15 122.243 0.000 . 1 . . . . . 24 ASP N . 50345 1 46 . 1 . 1 32 32 ALA H H 1 8.834 0.000 . 1 . . . . . 32 ALA H . 50345 1 47 . 1 . 1 32 32 ALA N N 15 125.778 0.000 . 1 . . . . . 32 ALA N . 50345 1 48 . 1 . 1 33 33 ALA H H 1 9.056 0.000 . 1 . . . . . 33 ALA H . 50345 1 49 . 1 . 1 33 33 ALA N N 15 117.259 0.000 . 1 . . . . . 33 ALA N . 50345 1 50 . 1 . 1 34 34 ASN H H 1 7.264 0.000 . 1 . . . . . 34 ASN H . 50345 1 51 . 1 . 1 34 34 ASN N N 15 114.260 0.000 . 1 . . . . . 34 ASN N . 50345 1 52 . 1 . 1 35 35 LYS H H 1 7.600 0.000 . 1 . . . . . 35 LYS H . 50345 1 53 . 1 . 1 35 35 LYS N N 15 120.100 0.000 . 1 . . . . . 35 LYS N . 50345 1 54 . 1 . 1 36 36 ILE H H 1 8.536 0.000 . 1 . . . . . 36 ILE H . 50345 1 55 . 1 . 1 36 36 ILE N N 15 118.790 0.000 . 1 . . . . . 36 ILE N . 50345 1 56 . 1 . 1 37 37 GLN H H 1 8.242 0.000 . 1 . . . . . 37 GLN H . 50345 1 57 . 1 . 1 37 37 GLN HE21 H 1 6.775 0.000 . 1 . . . . . 37 GLN HE21 . 50345 1 58 . 1 . 1 37 37 GLN HE22 H 1 7.216 0.000 . 1 . . . . . 37 GLN HE22 . 50345 1 59 . 1 . 1 37 37 GLN N N 15 117.983 0.000 . 1 . . . . . 37 GLN N . 50345 1 60 . 1 . 1 37 37 GLN NE2 N 15 110.713 0.001 . 1 . . . . . 37 GLN NE2 . 50345 1 61 . 1 . 1 38 38 PHE H H 1 7.876 0.000 . 1 . . . . . 38 PHE H . 50345 1 62 . 1 . 1 38 38 PHE N N 15 120.133 0.000 . 1 . . . . . 38 PHE N . 50345 1 63 . 1 . 1 39 39 LEU H H 1 8.016 0.000 . 1 . . . . . 39 LEU H . 50345 1 64 . 1 . 1 39 39 LEU N N 15 119.943 0.000 . 1 . . . . . 39 LEU N . 50345 1 65 . 1 . 1 40 40 LYS H H 1 8.847 0.000 . 1 . . . . . 40 LYS H . 50345 1 66 . 1 . 1 40 40 LYS N N 15 121.083 0.000 . 1 . . . . . 40 LYS N . 50345 1 67 . 1 . 1 41 41 SER H H 1 8.000 0.000 . 1 . . . . . 41 SER H . 50345 1 68 . 1 . 1 41 41 SER N N 15 117.899 0.000 . 1 . . . . . 41 SER N . 50345 1 69 . 1 . 1 42 42 LYS H H 1 7.029 0.000 . 1 . . . . . 42 LYS H . 50345 1 70 . 1 . 1 42 42 LYS N N 15 120.194 0.000 . 1 . . . . . 42 LYS N . 50345 1 71 . 1 . 1 44 44 LEU H H 1 7.031 0.000 . 1 . . . . . 44 LEU H . 50345 1 72 . 1 . 1 44 44 LEU N N 15 121.157 0.000 . 1 . . . . . 44 LEU N . 50345 1 73 . 1 . 1 45 45 THR H H 1 8.027 0.000 . 1 . . . . . 45 THR H . 50345 1 74 . 1 . 1 45 45 THR N N 15 110.426 0.000 . 1 . . . . . 45 THR N . 50345 1 75 . 1 . 1 46 46 THR H H 1 8.786 0.000 . 1 . . . . . 46 THR H . 50345 1 76 . 1 . 1 46 46 THR N N 15 117.207 0.000 . 1 . . . . . 46 THR N . 50345 1 77 . 1 . 1 47 47 GLU H H 1 8.623 0.000 . 1 . . . . . 47 GLU H . 50345 1 78 . 1 . 1 47 47 GLU N N 15 118.483 0.000 . 1 . . . . . 47 GLU N . 50345 1 79 . 1 . 1 48 48 GLU H H 1 7.537 0.000 . 1 . . . . . 48 GLU H . 50345 1 80 . 1 . 1 48 48 GLU N N 15 121.129 0.000 . 1 . . . . . 48 GLU N . 50345 1 81 . 1 . 1 49 49 VAL H H 1 8.502 0.000 . 1 . . . . . 49 VAL H . 50345 1 82 . 1 . 1 49 49 VAL N N 15 120.344 0.000 . 1 . . . . . 49 VAL N . 50345 1 83 . 1 . 1 50 50 CYS H H 1 8.341 0.000 . 1 . . . . . 50 CYS H . 50345 1 84 . 1 . 1 50 50 CYS N N 15 117.329 0.000 . 1 . . . . . 50 CYS N . 50345 1 85 . 1 . 1 51 51 GLU H H 1 8.110 0.000 . 1 . . . . . 51 GLU H . 50345 1 86 . 1 . 1 51 51 GLU N N 15 120.268 0.000 . 1 . . . . . 51 GLU N . 50345 1 87 . 1 . 1 52 52 ALA H H 1 8.488 0.000 . 1 . . . . . 52 ALA H . 50345 1 88 . 1 . 1 52 52 ALA N N 15 121.560 0.000 . 1 . . . . . 52 ALA N . 50345 1 89 . 1 . 1 53 53 PHE H H 1 7.988 0.000 . 1 . . . . . 53 PHE H . 50345 1 90 . 1 . 1 53 53 PHE N N 15 115.311 0.000 . 1 . . . . . 53 PHE N . 50345 1 91 . 1 . 1 54 54 GLU H H 1 7.904 0.000 . 1 . . . . . 54 GLU H . 50345 1 92 . 1 . 1 54 54 GLU N N 15 118.515 0.000 . 1 . . . . . 54 GLU N . 50345 1 93 . 1 . 1 55 55 LYS H H 1 8.987 0.000 . 1 . . . . . 55 LYS H . 50345 1 94 . 1 . 1 55 55 LYS N N 15 121.102 0.000 . 1 . . . . . 55 LYS N . 50345 1 95 . 1 . 1 56 56 ALA H H 1 8.048 0.000 . 1 . . . . . 56 ALA H . 50345 1 96 . 1 . 1 56 56 ALA N N 15 119.953 0.000 . 1 . . . . . 56 ALA N . 50345 1 97 . 1 . 1 57 57 GLY H H 1 7.972 0.000 . 1 . . . . . 57 GLY H . 50345 1 98 . 1 . 1 57 57 GLY N N 15 108.279 0.000 . 1 . . . . . 57 GLY N . 50345 1 99 . 1 . 1 58 58 GLN H H 1 8.064 0.000 . 1 . . . . . 58 GLN H . 50345 1 100 . 1 . 1 58 58 GLN HE21 H 1 6.151 0.000 . 1 . . . . . 58 GLN HE21 . 50345 1 101 . 1 . 1 58 58 GLN HE22 H 1 7.417 0.000 . 1 . . . . . 58 GLN HE22 . 50345 1 102 . 1 . 1 58 58 GLN N N 15 119.493 0.000 . 1 . . . . . 58 GLN N . 50345 1 103 . 1 . 1 58 58 GLN NE2 N 15 109.242 0.008 . 1 . . . . . 58 GLN NE2 . 50345 1 104 . 1 . 1 59 59 THR H H 1 7.996 0.000 . 1 . . . . . 59 THR H . 50345 1 105 . 1 . 1 59 59 THR N N 15 116.246 0.000 . 1 . . . . . 59 THR N . 50345 1 106 . 1 . 1 60 60 ILE H H 1 8.353 0.000 . 1 . . . . . 60 ILE H . 50345 1 107 . 1 . 1 60 60 ILE N N 15 126.967 0.000 . 1 . . . . . 60 ILE N . 50345 1 108 . 1 . 1 62 62 LEU H H 1 8.177 0.000 . 1 . . . . . 62 LEU H . 50345 1 109 . 1 . 1 62 62 LEU N N 15 125.681 0.000 . 1 . . . . . 62 LEU N . 50345 1 110 . 1 . 1 63 63 ASP H H 1 8.584 0.000 . 1 . . . . . 63 ASP H . 50345 1 111 . 1 . 1 63 63 ASP N N 15 116.097 0.000 . 1 . . . . . 63 ASP N . 50345 1 112 . 1 . 1 64 64 GLU H H 1 7.598 0.000 . 1 . . . . . 64 GLU H . 50345 1 113 . 1 . 1 64 64 GLU N N 15 118.902 0.000 . 1 . . . . . 64 GLU N . 50345 1 114 . 1 . 1 65 65 ILE H H 1 7.684 0.000 . 1 . . . . . 65 ILE H . 50345 1 115 . 1 . 1 65 65 ILE N N 15 119.650 0.000 . 1 . . . . . 65 ILE N . 50345 1 116 . 1 . 1 66 66 LYS H H 1 8.170 0.000 . 1 . . . . . 66 LYS H . 50345 1 117 . 1 . 1 66 66 LYS N N 15 117.969 0.000 . 1 . . . . . 66 LYS N . 50345 1 118 . 1 . 1 67 67 LYS H H 1 7.266 0.000 . 1 . . . . . 67 LYS H . 50345 1 119 . 1 . 1 67 67 LYS N N 15 116.465 0.000 . 1 . . . . . 67 LYS N . 50345 1 120 . 1 . 1 68 68 ILE H H 1 7.544 0.000 . 1 . . . . . 68 ILE H . 50345 1 121 . 1 . 1 68 68 ILE N N 15 117.231 0.000 . 1 . . . . . 68 ILE N . 50345 1 122 . 1 . 1 69 69 MET H H 1 8.210 0.000 . 1 . . . . . 69 MET H . 50345 1 123 . 1 . 1 69 69 MET N N 15 117.886 0.000 . 1 . . . . . 69 MET N . 50345 1 124 . 1 . 1 70 70 ASN H H 1 7.518 0.000 . 1 . . . . . 70 ASN H . 50345 1 125 . 1 . 1 70 70 ASN HD21 H 1 7.410 0.000 . 1 . . . . . 70 ASN HD21 . 50345 1 126 . 1 . 1 70 70 ASN HD22 H 1 6.668 0.000 . 1 . . . . . 70 ASN HD22 . 50345 1 127 . 1 . 1 70 70 ASN N N 15 122.654 0.000 . 1 . . . . . 70 ASN N . 50345 1 128 . 1 . 1 70 70 ASN ND2 N 15 111.899 0.005 . 1 . . . . . 70 ASN ND2 . 50345 1 stop_ save_