################################### # 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 50021 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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' . . . 50021 1 2 '3D CBCA(CO)NH' . . . 50021 1 3 '3D HNCACB' . . . 50021 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 6 6 ASP CA C 13 51.783 0.2 . . . . . . . 6 ASP CA . 50021 1 2 . 1 . 1 6 6 ASP CB C 13 38.380 0.2 . . . . . . . 6 ASP CB . 50021 1 3 . 1 . 1 7 7 LEU H H 1 8.320 0.02 . . . . . . . 7 LEU HN . 50021 1 4 . 1 . 1 7 7 LEU CA C 13 50.427 0.2 . . . . . . . 7 LEU CA . 50021 1 5 . 1 . 1 7 7 LEU CB C 13 39.957 0.2 . . . . . . . 7 LEU CB . 50021 1 6 . 1 . 1 7 7 LEU N N 15 122.729 0.2 . . . . . . . 7 LEU N . 50021 1 7 . 1 . 1 8 8 PRO CA C 13 59.466 0.2 . . . . . . . 8 PRO CA . 50021 1 8 . 1 . 1 8 8 PRO CB C 13 28.990 0.2 . . . . . . . 8 PRO CB . 50021 1 9 . 1 . 1 9 9 ASP H H 1 8.477 0.02 . . . . . . . 9 ASP HN . 50021 1 10 . 1 . 1 9 9 ASP CA C 13 53.575 0.2 . . . . . . . 9 ASP CA . 50021 1 11 . 1 . 1 9 9 ASP CB C 13 38.807 0.2 . . . . . . . 9 ASP CB . 50021 1 12 . 1 . 1 9 9 ASP N N 15 120.215 0.2 . . . . . . . 9 ASP N . 50021 1 13 . 1 . 1 10 10 GLY H H 1 8.689 0.02 . . . . . . . 10 GLY HN . 50021 1 14 . 1 . 1 10 10 GLY CA C 13 42.734 0.2 . . . . . . . 10 GLY CA . 50021 1 15 . 1 . 1 10 10 GLY N N 15 110.618 0.2 . . . . . . . 10 GLY N . 50021 1 16 . 1 . 1 11 11 TRP H H 1 7.446 0.02 . . . . . . . 11 TRP HN . 50021 1 17 . 1 . 1 11 11 TRP CA C 13 53.149 0.2 . . . . . . . 11 TRP CA . 50021 1 18 . 1 . 1 11 11 TRP CB C 13 30.356 0.2 . . . . . . . 11 TRP CB . 50021 1 19 . 1 . 1 11 11 TRP N N 15 117.016 0.2 . . . . . . . 11 TRP N . 50021 1 20 . 1 . 1 12 12 GLU H H 1 9.311 0.02 . . . . . . . 12 GLU HN . 50021 1 21 . 1 . 1 12 12 GLU CA C 13 52.209 0.2 . . . . . . . 12 GLU CA . 50021 1 22 . 1 . 1 12 12 GLU CB C 13 32.063 0.2 . . . . . . . 12 GLU CB . 50021 1 23 . 1 . 1 12 12 GLU N N 15 120.672 0.2 . . . . . . . 12 GLU N . 50021 1 24 . 1 . 1 13 13 GLU H H 1 8.934 0.02 . . . . . . . 13 GLU HN . 50021 1 25 . 1 . 1 13 13 GLU CA C 13 52.722 0.2 . . . . . . . 13 GLU CA . 50021 1 26 . 1 . 1 13 13 GLU CB C 13 29.673 0.2 . . . . . . . 13 GLU CB . 50021 1 27 . 1 . 1 13 13 GLU N N 15 124.481 0.2 . . . . . . . 13 GLU N . 50021 1 28 . 1 . 1 14 14 ARG H H 1 9.021 0.02 . . . . . . . 14 ARG HN . 50021 1 29 . 1 . 1 14 14 ARG CA C 13 51.868 0.2 . . . . . . . 14 ARG CA . 50021 1 30 . 1 . 1 14 14 ARG CB C 13 30.697 0.2 . . . . . . . 14 ARG CB . 50021 1 31 . 1 . 1 14 14 ARG N N 15 124.379 0.2 . . . . . . . 14 ARG N . 50021 1 32 . 1 . 1 15 15 ARG H H 1 8.664 0.02 . . . . . . . 15 ARG HN . 50021 1 33 . 1 . 1 15 15 ARG CA C 13 52.892 0.2 . . . . . . . 15 ARG CA . 50021 1 34 . 1 . 1 15 15 ARG CB C 13 28.563 0.2 . . . . . . . 15 ARG CB . 50021 1 35 . 1 . 1 15 15 ARG N N 15 122.907 0.2 . . . . . . . 15 ARG N . 50021 1 36 . 1 . 1 16 16 THR H H 1 8.546 0.02 . . . . . . . 16 THR HN . 50021 1 37 . 1 . 1 16 16 THR CA C 13 58.730 0.2 . . . . . . . 16 THR CA . 50021 1 38 . 1 . 1 16 16 THR CB C 13 69.020 0.2 . . . . . . . 16 THR CB . 50021 1 39 . 1 . 1 16 16 THR N N 15 115.645 0.2 . . . . . . . 16 THR N . 50021 1 40 . 1 . 1 18 18 SER CA C 13 55.966 0.2 . . . . . . . 18 SER CA . 50021 1 41 . 1 . 1 18 18 SER CB C 13 61.258 0.2 . . . . . . . 18 SER CB . 50021 1 42 . 1 . 1 19 19 GLY H H 1 8.161 0.02 . . . . . . . 19 GLY HN . 50021 1 43 . 1 . 1 19 19 GLY CA C 13 42.486 0.179 . . . . . . . 19 GLY CA . 50021 1 44 . 1 . 1 19 19 GLY N N 15 111.125 0.2 . . . . . . . 19 GLY N . 50021 1 45 . 1 . 1 20 20 ARG H H 1 7.343 0.02 . . . . . . . 20 ARG HN . 50021 1 46 . 1 . 1 20 20 ARG CA C 13 53.661 0.2 . . . . . . . 20 ARG CA . 50021 1 47 . 1 . 1 20 20 ARG CB C 13 28.905 0.2 . . . . . . . 20 ARG CB . 50021 1 48 . 1 . 1 20 20 ARG N N 15 121.053 0.2 . . . . . . . 20 ARG N . 50021 1 49 . 1 . 1 21 21 ILE H H 1 8.749 0.02 . . . . . . . 21 ILE HN . 50021 1 50 . 1 . 1 21 21 ILE CA C 13 58.783 0.2 . . . . . . . 21 ILE CA . 50021 1 51 . 1 . 1 21 21 ILE CB C 13 35.649 0.2 . . . . . . . 21 ILE CB . 50021 1 52 . 1 . 1 21 21 ILE N N 15 126.766 0.2 . . . . . . . 21 ILE N . 50021 1 53 . 1 . 1 22 22 GLN H H 1 8.792 0.02 . . . . . . . 22 GLN HN . 50021 1 54 . 1 . 1 22 22 GLN CA C 13 50.844 0.2 . . . . . . . 22 GLN CA . 50021 1 55 . 1 . 1 22 22 GLN CB C 13 30.185 0.2 . . . . . . . 22 GLN CB . 50021 1 56 . 1 . 1 22 22 GLN N N 15 125.446 0.2 . . . . . . . 22 GLN N . 50021 1 57 . 1 . 1 23 23 TYR H H 1 8.569 0.02 . . . . . . . 23 TYR HN . 50021 1 58 . 1 . 1 23 23 TYR CA C 13 54.770 0.2 . . . . . . . 23 TYR CA . 50021 1 59 . 1 . 1 23 23 TYR CB C 13 37.697 0.2 . . . . . . . 23 TYR CB . 50021 1 60 . 1 . 1 23 23 TYR N N 15 120.698 0.2 . . . . . . . 23 TYR N . 50021 1 61 . 1 . 1 24 24 LEU H H 1 9.326 0.02 . . . . . . . 24 LEU HN . 50021 1 62 . 1 . 1 24 24 LEU CA C 13 51.356 0.2 . . . . . . . 24 LEU CA . 50021 1 63 . 1 . 1 24 24 LEU CB C 13 42.649 0.2 . . . . . . . 24 LEU CB . 50021 1 64 . 1 . 1 24 24 LEU N N 15 125.039 0.2 . . . . . . . 24 LEU N . 50021 1 65 . 1 . 1 25 25 ASN H H 1 8.361 0.02 . . . . . . . 25 ASN HN . 50021 1 66 . 1 . 1 25 25 ASN CA C 13 49.051 0.2 . . . . . . . 25 ASN CA . 50021 1 67 . 1 . 1 25 25 ASN CB C 13 35.563 0.2 . . . . . . . 25 ASN CB . 50021 1 68 . 1 . 1 25 25 ASN N N 15 125.827 0.2 . . . . . . . 25 ASN N . 50021 1 69 . 1 . 1 26 26 HIS H H 1 8.712 0.02 . . . . . . . 26 HIS HN . 50021 1 70 . 1 . 1 26 26 HIS CA C 13 56.136 0.2 . . . . . . . 26 HIS CA . 50021 1 71 . 1 . 1 26 26 HIS CB C 13 28.563 0.2 . . . . . . . 26 HIS CB . 50021 1 72 . 1 . 1 26 26 HIS N N 15 124.405 0.2 . . . . . . . 26 HIS N . 50021 1 73 . 1 . 1 27 27 ILE H H 1 8.389 0.02 . . . . . . . 27 ILE HN . 50021 1 74 . 1 . 1 27 27 ILE CA C 13 60.319 0.2 . . . . . . . 27 ILE CA . 50021 1 75 . 1 . 1 27 27 ILE CB C 13 34.283 0.2 . . . . . . . 27 ILE CB . 50021 1 76 . 1 . 1 27 27 ILE N N 15 120.038 0.2 . . . . . . . 27 ILE N . 50021 1 77 . 1 . 1 28 28 THR H H 1 7.599 0.02 . . . . . . . 28 THR HN . 50021 1 78 . 1 . 1 28 28 THR CA C 13 59.295 0.2 . . . . . . . 28 THR CA . 50021 1 79 . 1 . 1 28 28 THR CB C 13 66.807 0.2 . . . . . . . 28 THR CB . 50021 1 80 . 1 . 1 28 28 THR N N 15 108.663 0.2 . . . . . . . 28 THR N . 50021 1 81 . 1 . 1 29 29 ARG H H 1 8.088 0.02 . . . . . . . 29 ARG HN . 50021 1 82 . 1 . 1 29 29 ARG CA C 13 54.429 0.2 . . . . . . . 29 ARG CA . 50021 1 83 . 1 . 1 29 29 ARG CB C 13 23.527 0.2 . . . . . . . 29 ARG CB . 50021 1 84 . 1 . 1 29 29 ARG N N 15 117.016 0.2 . . . . . . . 29 ARG N . 50021 1 85 . 1 . 1 30 30 THR H H 1 7.476 0.02 . . . . . . . 30 THR HN . 50021 1 86 . 1 . 1 30 30 THR CA C 13 58.527 0.2 . . . . . . . 30 THR CA . 50021 1 87 . 1 . 1 30 30 THR CB C 13 68.088 0.2 . . . . . . . 30 THR CB . 50021 1 88 . 1 . 1 30 30 THR N N 15 111.506 0.2 . . . . . . . 30 THR N . 50021 1 89 . 1 . 1 31 31 THR H H 1 8.218 0.02 . . . . . . . 31 THR HN . 50021 1 90 . 1 . 1 31 31 THR CA C 13 56.649 0.2 . . . . . . . 31 THR CA . 50021 1 91 . 1 . 1 31 31 THR CB C 13 69.368 0.2 . . . . . . . 31 THR CB . 50021 1 92 . 1 . 1 31 31 THR N N 15 112.446 0.2 . . . . . . . 31 THR N . 50021 1 93 . 1 . 1 32 32 GLN H H 1 8.946 0.02 . . . . . . . 32 GLN HN . 50021 1 94 . 1 . 1 32 32 GLN CA C 13 51.783 0.2 . . . . . . . 32 GLN CA . 50021 1 95 . 1 . 1 32 32 GLN CB C 13 29.844 0.2 . . . . . . . 32 GLN CB . 50021 1 96 . 1 . 1 32 32 GLN N N 15 115.873 0.2 . . . . . . . 32 GLN N . 50021 1 97 . 1 . 1 33 33 TRP H H 1 8.623 0.02 . . . . . . . 33 TRP HN . 50021 1 98 . 1 . 1 33 33 TRP CA C 13 54.600 0.2 . . . . . . . 33 TRP CA . 50021 1 99 . 1 . 1 33 33 TRP CB C 13 28.307 0.2 . . . . . . . 33 TRP CB . 50021 1 100 . 1 . 1 33 33 TRP N N 15 119.174 0.2 . . . . . . . 33 TRP N . 50021 1 101 . 1 . 1 34 34 GLU H H 1 7.864 0.02 . . . . . . . 34 GLU HN . 50021 1 102 . 1 . 1 34 34 GLU CA C 13 53.575 0.2 . . . . . . . 34 GLU CA . 50021 1 103 . 1 . 1 34 34 GLU CB C 13 27.539 0.2 . . . . . . . 34 GLU CB . 50021 1 104 . 1 . 1 34 34 GLU N N 15 118.819 0.2 . . . . . . . 34 GLU N . 50021 1 105 . 1 . 1 35 35 ARG H H 1 8.509 0.02 . . . . . . . 35 ARG HN . 50021 1 106 . 1 . 1 35 35 ARG CA C 13 51.811 0.2 . . . . . . . 35 ARG CA . 50021 1 107 . 1 . 1 35 35 ARG CB C 13 27.802 0.2 . . . . . . . 35 ARG CB . 50021 1 108 . 1 . 1 35 35 ARG N N 15 126.461 0.2 . . . . . . . 35 ARG N . 50021 1 109 . 1 . 1 37 37 THR CA C 13 58.100 0.2 . . . . . . . 37 THR CA . 50021 1 110 . 1 . 1 37 37 THR CB C 13 67.746 0.2 . . . . . . . 37 THR CB . 50021 1 111 . 1 . 1 38 38 ARG H H 1 7.972 0.02 . . . . . . . 38 ARG HN . 50021 1 112 . 1 . 1 38 38 ARG CA C 13 51.088 0.2 . . . . . . . 38 ARG CA . 50021 1 113 . 1 . 1 38 38 ARG CB C 13 28.644 0.2 . . . . . . . 38 ARG CB . 50021 1 114 . 1 . 1 38 38 ARG N N 15 122.830 0.2 . . . . . . . 38 ARG N . 50021 1 115 . 1 . 1 39 39 PRO CA C 13 60.405 0.2 . . . . . . . 39 PRO CA . 50021 1 116 . 1 . 1 39 39 PRO CB C 13 29.929 0.2 . . . . . . . 39 PRO CB . 50021 1 117 . 1 . 1 40 40 ALA H H 1 8.563 0.02 . . . . . . . 40 ALA HN . 50021 1 118 . 1 . 1 40 40 ALA CA C 13 50.588 0.2 . . . . . . . 40 ALA CA . 50021 1 119 . 1 . 1 40 40 ALA CB C 13 16.441 0.2 . . . . . . . 40 ALA CB . 50021 1 120 . 1 . 1 40 40 ALA N N 15 126.207 0.2 . . . . . . . 40 ALA N . 50021 1 121 . 1 . 1 41 41 SER H H 1 7.726 0.02 . . . . . . . 41 SER HN . 50021 1 122 . 1 . 1 41 41 SER CA C 13 57.286 0.2 . . . . . . . 41 SER CA . 50021 1 123 . 1 . 1 41 41 SER CB C 13 62.762 0.2 . . . . . . . 41 SER CB . 50021 1 124 . 1 . 1 41 41 SER N N 15 119.580 0.2 . . . . . . . 41 SER N . 50021 1 stop_ save_