################################### # 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 5581 _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 . 5581 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 HB3 H 1 2.599 0.025 . 2 . . . . . . . . 5581 1 2 . 1 1 1 1 CYS HB2 H 1 3.056 0.025 . 2 . . . . . . . . 5581 1 3 . 1 1 2 2 ABA H H 1 8.005 0.025 . 1 . . . . . . . . 5581 1 4 . 1 1 2 2 ABA HA H 1 4.160 0.025 . 1 . . . . . . . . 5581 1 5 . 1 1 2 2 ABA HB H 1 3.433 0.025 . 1 . . . . . . . . 5581 1 6 . 1 1 2 2 ABA HG1 H 1 1.480 0.025 . 1 . . . . . . . . 5581 1 7 . 1 1 3 3 PHE H H 1 8.575 0.025 . 1 . . . . . . . . 5581 1 8 . 1 1 3 3 PHE HA H 1 5.002 0.025 . 1 . . . . . . . . 5581 1 9 . 1 1 3 3 PHE HB3 H 1 2.967 0.025 . 2 . . . . . . . . 5581 1 10 . 1 1 3 3 PHE HB2 H 1 3.150 0.025 . 2 . . . . . . . . 5581 1 11 . 1 1 3 3 PHE HD1 H 1 7.255 0.025 . 1 . . . . . . . . 5581 1 12 . 1 1 3 3 PHE HE1 H 1 7.303 0.025 . 1 . . . . . . . . 5581 1 13 . 1 1 3 3 PHE HE2 H 1 7.303 0.025 . 1 . . . . . . . . 5581 1 14 . 1 1 3 3 PHE HD2 H 1 7.255 0.025 . 1 . . . . . . . . 5581 1 15 . 1 1 4 4 ABA H H 1 8.205 0.025 . 1 . . . . . . . . 5581 1 16 . 1 1 4 4 ABA HA H 1 4.981 0.025 . 1 . . . . . . . . 5581 1 17 . 1 1 4 4 ABA HB H 1 3.425 0.025 . 1 . . . . . . . . 5581 1 18 . 1 1 4 4 ABA HG1 H 1 0.557 0.025 . 1 . . . . . . . . 5581 1 19 . 1 1 5 5 LEU H H 1 8.209 0.025 . 1 . . . . . . . . 5581 1 20 . 1 1 5 5 LEU HA H 1 4.605 0.025 . 1 . . . . . . . . 5581 1 21 . 1 1 5 5 LEU HB3 H 1 1.995 0.025 . 1 . . . . . . . . 5581 1 22 . 1 1 5 5 LEU HB2 H 1 1.995 0.025 . 1 . . . . . . . . 5581 1 23 . 1 1 6 6 PRO HA H 1 4.348 0.025 . 1 . . . . . . . . 5581 1 24 . 1 1 6 6 PRO HB3 H 1 2.164 0.025 . 1 . . . . . . . . 5581 1 25 . 1 1 6 6 PRO HB2 H 1 2.164 0.025 . 1 . . . . . . . . 5581 1 26 . 1 1 6 6 PRO HG3 H 1 1.788 0.025 . 2 . . . . . . . . 5581 1 27 . 1 1 6 6 PRO HG2 H 1 1.911 0.025 . 2 . . . . . . . . 5581 1 28 . 1 1 6 6 PRO HD3 H 1 3.661 0.025 . 1 . . . . . . . . 5581 1 29 . 1 1 6 6 PRO HD2 H 1 3.661 0.025 . 1 . . . . . . . . 5581 1 30 . 1 1 7 7 GLY H H 1 8.847 0.025 . 1 . . . . . . . . 5581 1 31 . 1 1 7 7 GLY HA3 H 1 3.940 0.025 . 2 . . . . . . . . 5581 1 32 . 1 1 7 7 GLY HA2 H 1 3.990 0.025 . 2 . . . . . . . . 5581 1 33 . 1 1 8 8 GLY H H 1 8.738 0.025 . 1 . . . . . . . . 5581 1 34 . 1 1 8 8 GLY HA3 H 1 3.857 0.025 . 2 . . . . . . . . 5581 1 35 . 1 1 8 8 GLY HA2 H 1 3.983 0.025 . 2 . . . . . . . . 5581 1 36 . 1 1 9 9 GLY H H 1 8.280 0.025 . 1 . . . . . . . . 5581 1 37 . 1 1 9 9 GLY HA3 H 1 3.861 0.025 . 2 . . . . . . . . 5581 1 38 . 1 1 9 9 GLY HA2 H 1 4.091 0.025 . 2 . . . . . . . . 5581 1 39 . 1 1 10 10 GLY H H 1 8.037 0.025 . 1 . . . . . . . . 5581 1 40 . 1 1 10 10 GLY HA3 H 1 3.999 0.025 . 1 . . . . . . . . 5581 1 41 . 1 1 10 10 GLY HA2 H 1 3.999 0.025 . 1 . . . . . . . . 5581 1 42 . 1 1 11 11 VAL H H 1 8.390 0.025 . 1 . . . . . . . . 5581 1 43 . 1 1 11 11 VAL HA H 1 4.129 0.025 . 1 . . . . . . . . 5581 1 44 . 1 1 11 11 VAL HB H 1 2.031 0.025 . 1 . . . . . . . . 5581 1 45 . 1 1 11 11 VAL HG21 H 1 0.898 0.025 . 2 . . . . . . . . 5581 1 46 . 1 1 11 11 VAL HG22 H 1 0.898 0.025 . 2 . . . . . . . . 5581 1 47 . 1 1 11 11 VAL HG23 H 1 0.898 0.025 . 2 . . . . . . . . 5581 1 48 . 1 1 11 11 VAL HG11 H 1 0.921 0.025 . 2 . . . . . . . . 5581 1 49 . 1 1 11 11 VAL HG12 H 1 0.921 0.025 . 2 . . . . . . . . 5581 1 50 . 1 1 11 11 VAL HG13 H 1 0.921 0.025 . 2 . . . . . . . . 5581 1 51 . 1 1 12 12 CYS H H 1 8.771 0.025 . 1 . . . . . . . . 5581 1 52 . 1 1 12 12 CYS HA H 1 4.188 0.025 . 1 . . . . . . . . 5581 1 53 . 1 1 12 12 CYS HB3 H 1 2.794 0.025 . 2 . . . . . . . . 5581 1 54 . 1 1 12 12 CYS HB2 H 1 2.870 0.025 . 2 . . . . . . . . 5581 1 55 . 1 1 13 13 ABA H H 1 8.467 0.025 . 1 . . . . . . . . 5581 1 56 . 1 1 13 13 ABA HA H 1 4.720 0.025 . 1 . . . . . . . . 5581 1 57 . 1 1 13 13 ABA HB H 1 3.904 0.025 . 1 . . . . . . . . 5581 1 58 . 1 1 13 13 ABA HG1 H 1 1.331 0.025 . 1 . . . . . . . . 5581 1 59 . 1 1 14 14 LEU H H 1 8.091 0.025 . 1 . . . . . . . . 5581 1 60 . 1 1 14 14 LEU HA H 1 4.970 0.025 . 1 . . . . . . . . 5581 1 61 . 1 1 14 14 LEU HB3 H 1 1.471 0.025 . 2 . . . . . . . . 5581 1 62 . 1 1 14 14 LEU HB2 H 1 1.716 0.025 . 2 . . . . . . . . 5581 1 63 . 1 1 15 15 ABA H H 1 8.653 0.025 . 1 . . . . . . . . 5581 1 64 . 1 1 15 15 ABA HA H 1 4.931 0.025 . 1 . . . . . . . . 5581 1 65 . 1 1 15 15 ABA HB H 1 3.254 0.025 . 1 . . . . . . . . 5581 1 66 . 1 1 15 15 ABA HG1 H 1 1.381 0.025 . 1 . . . . . . . . 5581 1 67 . 1 1 16 16 DHA HB2 H 1 5.641 0.025 . 2 . . . . . . . . 5581 1 68 . 1 1 16 16 DHA HB3 H 1 5.306 0.025 . 2 . . . . . . . . 5581 1 69 . 1 1 17 17 GLU H H 1 8.824 0.025 . 1 . . . . . . . . 5581 1 70 . 1 1 17 17 GLU HA H 1 4.245 0.025 . 1 . . . . . . . . 5581 1 71 . 1 1 17 17 GLU HB3 H 1 1.963 0.025 . 2 . . . . . . . . 5581 1 72 . 1 1 17 17 GLU HB2 H 1 2.315 0.025 . 2 . . . . . . . . 5581 1 73 . 1 1 17 17 GLU HG3 H 1 2.227 0.025 . 1 . . . . . . . . 5581 1 74 . 1 1 17 17 GLU HG2 H 1 2.227 0.025 . 1 . . . . . . . . 5581 1 75 . 1 1 18 18 CYS H H 1 8.334 0.025 . 1 . . . . . . . . 5581 1 76 . 1 1 18 18 CYS HA H 1 4.792 0.025 . 1 . . . . . . . . 5581 1 77 . 1 1 18 18 CYS HB3 H 1 2.992 0.025 . 2 . . . . . . . . 5581 1 78 . 1 1 18 18 CYS HB2 H 1 3.201 0.025 . 2 . . . . . . . . 5581 1 79 . 1 1 19 19 ILE H H 1 8.037 0.025 . 1 . . . . . . . . 5581 1 80 . 1 1 19 19 ILE HA H 1 3.911 0.025 . 1 . . . . . . . . 5581 1 81 . 1 1 19 19 ILE HB H 1 2.112 0.025 . 1 . . . . . . . . 5581 1 82 . 1 1 19 19 ILE HD11 H 1 0.903 0.025 . 1 . . . . . . . . 5581 1 83 . 1 1 19 19 ILE HD12 H 1 0.903 0.025 . 1 . . . . . . . . 5581 1 84 . 1 1 19 19 ILE HD13 H 1 0.903 0.025 . 1 . . . . . . . . 5581 1 85 . 1 1 19 19 ILE HG21 H 1 0.904 0.025 . 1 . . . . . . . . 5581 1 86 . 1 1 19 19 ILE HG22 H 1 0.904 0.025 . 1 . . . . . . . . 5581 1 87 . 1 1 19 19 ILE HG23 H 1 0.904 0.025 . 1 . . . . . . . . 5581 1 88 . 1 1 20 20 DHL H H 1 8.288 0.025 . 1 . . . . . . . . 5581 1 89 . 1 1 20 20 DHL HA H 1 6.802 0.025 . 1 . . . . . . . . 5581 1 90 . 1 1 20 20 DHL HB2 H 1 5.516 0.025 . 1 . . . . . . . . 5581 1 stop_ save_