################################### # 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5582 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _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 ; Two distinct conformations were obtained for the glycine-rich ring (residues 5-11) and models 1-9 and models 10-17 belong to those clusters, respectively. ; _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 $sample_1 . 5582 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 1 1 CYS HA H 1 4.847 0.025 . 1 . . . . . . . . 5582 1 2 . 1 1 1 1 CYS HB3 H 1 2.607 0.025 . 2 . . . . . . . . 5582 1 3 . 1 1 1 1 CYS HB2 H 1 3.084 0.025 . 2 . . . . . . . . 5582 1 4 . 1 1 2 2 ABA H H 1 8.063 0.025 . 1 . . . . . . . . 5582 1 5 . 1 1 2 2 ABA HA H 1 4.353 0.025 . 1 . . . . . . . . 5582 1 6 . 1 1 2 2 ABA HB H 1 3.421 0.025 . 1 . . . . . . . . 5582 1 7 . 1 1 2 2 ABA HG1 H 1 1.480 0.025 . 1 . . . . . . . . 5582 1 8 . 1 1 3 3 PHE H H 1 8.642 0.025 . 1 . . . . . . . . 5582 1 9 . 1 1 3 3 PHE HA H 1 4.609 0.025 . 1 . . . . . . . . 5582 1 10 . 1 1 3 3 PHE HB3 H 1 3.004 0.025 . 2 . . . . . . . . 5582 1 11 . 1 1 3 3 PHE HB2 H 1 3.137 0.025 . 2 . . . . . . . . 5582 1 12 . 1 1 3 3 PHE HD1 H 1 7.274 0.025 . 1 . . . . . . . . 5582 1 13 . 1 1 3 3 PHE HE1 H 1 7.296 0.025 . 1 . . . . . . . . 5582 1 14 . 1 1 3 3 PHE HZ H 1 7.195 0.025 . 1 . . . . . . . . 5582 1 15 . 1 1 3 3 PHE HE2 H 1 7.296 0.025 . 1 . . . . . . . . 5582 1 16 . 1 1 3 3 PHE HD2 H 1 7.274 0.025 . 1 . . . . . . . . 5582 1 17 . 1 1 4 4 ABA H H 1 8.149 0.025 . 1 . . . . . . . . 5582 1 18 . 1 1 4 4 ABA HA H 1 4.493 0.025 . 1 . . . . . . . . 5582 1 19 . 1 1 4 4 ABA HB H 1 3.413 0.025 . 1 . . . . . . . . 5582 1 20 . 1 1 4 4 ABA HG1 H 1 0.673 0.025 . 1 . . . . . . . . 5582 1 21 . 1 1 5 5 LEU H H 1 8.192 0.025 . 1 . . . . . . . . 5582 1 22 . 1 1 5 5 LEU HA H 1 4.822 0.025 . 1 . . . . . . . . 5582 1 23 . 1 1 5 5 LEU HB3 H 1 1.474 0.025 . 1 . . . . . . . . 5582 1 24 . 1 1 5 5 LEU HB2 H 1 1.474 0.025 . 1 . . . . . . . . 5582 1 25 . 1 1 5 5 LEU HG H 1 1.589 0.025 . 1 . . . . . . . . 5582 1 26 . 1 1 5 5 LEU HD11 H 1 0.885 0.025 . 1 . . . . . . . . 5582 1 27 . 1 1 5 5 LEU HD12 H 1 0.885 0.025 . 1 . . . . . . . . 5582 1 28 . 1 1 5 5 LEU HD13 H 1 0.885 0.025 . 1 . . . . . . . . 5582 1 29 . 1 1 5 5 LEU HD21 H 1 0.885 0.025 . 1 . . . . . . . . 5582 1 30 . 1 1 5 5 LEU HD22 H 1 0.885 0.025 . 1 . . . . . . . . 5582 1 31 . 1 1 5 5 LEU HD23 H 1 0.885 0.025 . 1 . . . . . . . . 5582 1 32 . 1 1 6 6 PRO HA H 1 4.334 0.025 . 1 . . . . . . . . 5582 1 33 . 1 1 6 6 PRO HB3 H 1 1.941 0.025 . 2 . . . . . . . . 5582 1 34 . 1 1 6 6 PRO HB2 H 1 2.204 0.025 . 2 . . . . . . . . 5582 1 35 . 1 1 6 6 PRO HG3 H 1 1.838 0.025 . 2 . . . . . . . . 5582 1 36 . 1 1 6 6 PRO HG2 H 1 1.948 0.025 . 2 . . . . . . . . 5582 1 37 . 1 1 6 6 PRO HD3 H 1 3.640 0.025 . 2 . . . . . . . . 5582 1 38 . 1 1 6 6 PRO HD2 H 1 3.697 0.025 . 2 . . . . . . . . 5582 1 39 . 1 1 7 7 GLY H H 1 8.688 0.025 . 1 . . . . . . . . 5582 1 40 . 1 1 7 7 GLY HA3 H 1 3.931 0.025 . 2 . . . . . . . . 5582 1 41 . 1 1 7 7 GLY HA2 H 1 4.018 0.025 . 2 . . . . . . . . 5582 1 42 . 1 1 8 8 GLY H H 1 8.684 0.025 . 1 . . . . . . . . 5582 1 43 . 1 1 8 8 GLY HA3 H 1 3.856 0.025 . 2 . . . . . . . . 5582 1 44 . 1 1 8 8 GLY HA2 H 1 3.949 0.025 . 2 . . . . . . . . 5582 1 45 . 1 1 9 9 GLY H H 1 8.325 0.025 . 1 . . . . . . . . 5582 1 46 . 1 1 9 9 GLY HA3 H 1 3.843 0.025 . 2 . . . . . . . . 5582 1 47 . 1 1 9 9 GLY HA2 H 1 4.122 0.025 . 2 . . . . . . . . 5582 1 48 . 1 1 10 10 GLY H H 1 8.067 0.025 . 1 . . . . . . . . 5582 1 49 . 1 1 10 10 GLY HA3 H 1 3.980 0.025 . 2 . . . . . . . . 5582 1 50 . 1 1 10 10 GLY HA2 H 1 4.031 0.025 . 2 . . . . . . . . 5582 1 51 . 1 1 11 11 VAL H H 1 8.391 0.025 . 1 . . . . . . . . 5582 1 52 . 1 1 11 11 VAL HA H 1 4.260 0.025 . 1 . . . . . . . . 5582 1 53 . 1 1 11 11 VAL HB H 1 2.111 0.025 . 1 . . . . . . . . 5582 1 54 . 1 1 11 11 VAL HG21 H 1 0.913 0.025 . 1 . . . . . . . . 5582 1 55 . 1 1 11 11 VAL HG22 H 1 0.913 0.025 . 1 . . . . . . . . 5582 1 56 . 1 1 11 11 VAL HG23 H 1 0.913 0.025 . 1 . . . . . . . . 5582 1 57 . 1 1 11 11 VAL HG11 H 1 0.913 0.025 . 1 . . . . . . . . 5582 1 58 . 1 1 11 11 VAL HG12 H 1 0.913 0.025 . 1 . . . . . . . . 5582 1 59 . 1 1 11 11 VAL HG13 H 1 0.913 0.025 . 1 . . . . . . . . 5582 1 60 . 1 1 12 12 CYS H H 1 8.670 0.025 . 1 . . . . . . . . 5582 1 61 . 1 1 12 12 CYS HA H 1 4.181 0.025 . 1 . . . . . . . . 5582 1 62 . 1 1 12 12 CYS HB3 H 1 2.766 0.025 . 2 . . . . . . . . 5582 1 63 . 1 1 12 12 CYS HB2 H 1 2.878 0.025 . 2 . . . . . . . . 5582 1 64 . 1 1 13 13 ABA H H 1 8.076 0.025 . 1 . . . . . . . . 5582 1 65 . 1 1 13 13 ABA HA H 1 4.691 0.025 . 1 . . . . . . . . 5582 1 66 . 1 1 14 14 LEU H H 1 8.074 0.025 . 1 . . . . . . . . 5582 1 67 . 1 1 14 14 LEU HA H 1 4.941 0.025 . 1 . . . . . . . . 5582 1 68 . 1 1 14 14 LEU HB3 H 1 1.486 0.025 . 2 . . . . . . . . 5582 1 69 . 1 1 14 14 LEU HB2 H 1 1.674 0.025 . 2 . . . . . . . . 5582 1 70 . 1 1 14 14 LEU HG H 1 1.314 0.025 . 1 . . . . . . . . 5582 1 71 . 1 1 14 14 LEU HD11 H 1 0.950 0.025 . 2 . . . . . . . . 5582 1 72 . 1 1 14 14 LEU HD12 H 1 0.950 0.025 . 2 . . . . . . . . 5582 1 73 . 1 1 14 14 LEU HD13 H 1 0.950 0.025 . 2 . . . . . . . . 5582 1 74 . 1 1 14 14 LEU HD21 H 1 0.918 0.025 . 2 . . . . . . . . 5582 1 75 . 1 1 14 14 LEU HD22 H 1 0.918 0.025 . 2 . . . . . . . . 5582 1 76 . 1 1 14 14 LEU HD23 H 1 0.918 0.025 . 2 . . . . . . . . 5582 1 77 . 1 1 15 15 ABA H H 1 8.583 0.025 . 1 . . . . . . . . 5582 1 78 . 1 1 15 15 ABA HA H 1 4.985 0.025 . 1 . . . . . . . . 5582 1 79 . 1 1 15 15 ABA HB H 1 3.676 0.025 . 1 . . . . . . . . 5582 1 80 . 1 1 15 15 ABA HG1 H 1 1.387 0.025 . 1 . . . . . . . . 5582 1 81 . 1 1 16 16 DHA H H 1 10.476 0.025 . 1 . . . . . . . . 5582 1 82 . 1 1 16 16 DHA HB2 H 1 5.641 0.025 . 2 . . . . . . . . 5582 1 83 . 1 1 16 16 DHA HB3 H 1 5.241 0.025 . 2 . . . . . . . . 5582 1 84 . 1 1 17 17 GLU H H 1 8.634 0.025 . 1 . . . . . . . . 5582 1 85 . 1 1 17 17 GLU HA H 1 4.259 0.025 . 1 . . . . . . . . 5582 1 86 . 1 1 17 17 GLU HB3 H 1 2.014 0.025 . 2 . . . . . . . . 5582 1 87 . 1 1 17 17 GLU HB2 H 1 2.286 0.025 . 2 . . . . . . . . 5582 1 88 . 1 1 17 17 GLU HG3 H 1 2.234 0.025 . 1 . . . . . . . . 5582 1 89 . 1 1 17 17 GLU HG2 H 1 2.234 0.025 . 1 . . . . . . . . 5582 1 90 . 1 1 18 18 CYS H H 1 8.315 0.025 . 1 . . . . . . . . 5582 1 91 . 1 1 18 18 CYS HA H 1 4.764 0.025 . 1 . . . . . . . . 5582 1 92 . 1 1 18 18 CYS HB3 H 1 2.962 0.025 . 2 . . . . . . . . 5582 1 93 . 1 1 18 18 CYS HB2 H 1 3.240 0.025 . 2 . . . . . . . . 5582 1 94 . 1 1 19 19 ILE H H 1 8.055 0.025 . 1 . . . . . . . . 5582 1 95 . 1 1 19 19 ILE HA H 1 3.893 0.025 . 1 . . . . . . . . 5582 1 96 . 1 1 19 19 ILE HB H 1 2.117 0.025 . 1 . . . . . . . . 5582 1 97 . 1 1 19 19 ILE HG13 H 1 1.238 0.025 . 2 . . . . . . . . 5582 1 98 . 1 1 19 19 ILE HG12 H 1 1.622 0.025 . 2 . . . . . . . . 5582 1 99 . 1 1 19 19 ILE HD11 H 1 0.921 0.025 . 1 . . . . . . . . 5582 1 100 . 1 1 19 19 ILE HD12 H 1 0.921 0.025 . 1 . . . . . . . . 5582 1 101 . 1 1 19 19 ILE HD13 H 1 0.921 0.025 . 1 . . . . . . . . 5582 1 102 . 1 1 19 19 ILE HG21 H 1 0.921 0.025 . 1 . . . . . . . . 5582 1 103 . 1 1 19 19 ILE HG22 H 1 0.921 0.025 . 1 . . . . . . . . 5582 1 104 . 1 1 19 19 ILE HG23 H 1 0.921 0.025 . 1 . . . . . . . . 5582 1 105 . 1 1 20 20 DHL H H 1 8.289 0.025 . 1 . . . . . . . . 5582 1 106 . 1 1 20 20 DHL HA H 1 6.800 0.025 . 1 . . . . . . . . 5582 1 107 . 1 1 20 20 DHL HB2 H 1 5.489 0.025 . 1 . . . . . . . . 5582 1 108 . 1 1 20 20 DHL HB3 H 1 5.242 0.025 . 1 . . . . . . . . 5582 1 stop_ save_