################################### # 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 5580 _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 . 5580 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 3.078 0.025 . 1 . . . . . . . . 5580 1 2 . 1 1 1 1 CYS HB3 H 1 2.617 0.025 . 1 . . . . . . . . 5580 1 3 . 1 1 1 1 CYS HB2 H 1 2.617 0.025 . 1 . . . . . . . . 5580 1 4 . 1 1 2 2 ABA H H 1 8.040 0.025 . 1 . . . . . . . . 5580 1 5 . 1 1 2 2 ABA HA H 1 4.354 0.025 . 1 . . . . . . . . 5580 1 6 . 1 1 2 2 ABA HB H 1 3.430 0.025 . 1 . . . . . . . . 5580 1 7 . 1 1 2 2 ABA HG1 H 1 1.480 0.025 . 1 . . . . . . . . 5580 1 8 . 1 1 3 3 PHE H H 1 8.658 0.025 . 1 . . . . . . . . 5580 1 9 . 1 1 3 3 PHE HA H 1 4.596 0.025 . 1 . . . . . . . . 5580 1 10 . 1 1 3 3 PHE HB3 H 1 2.993 0.025 . 2 . . . . . . . . 5580 1 11 . 1 1 3 3 PHE HB2 H 1 3.141 0.025 . 2 . . . . . . . . 5580 1 12 . 1 1 3 3 PHE HD1 H 1 7.267 0.025 . 2 . . . . . . . . 5580 1 13 . 1 1 3 3 PHE HE1 H 1 7.185 0.025 . 1 . . . . . . . . 5580 1 14 . 1 1 3 3 PHE HE2 H 1 7.185 0.025 . 1 . . . . . . . . 5580 1 15 . 1 1 3 3 PHE HD2 H 1 7.266 0.025 . 2 . . . . . . . . 5580 1 16 . 1 1 4 4 ABA H H 1 8.165 0.025 . 1 . . . . . . . . 5580 1 17 . 1 1 4 4 ABA HA H 1 4.477 0.025 . 1 . . . . . . . . 5580 1 18 . 1 1 4 4 ABA HB H 1 3.418 0.025 . 1 . . . . . . . . 5580 1 19 . 1 1 4 4 ABA HG1 H 1 0.590 0.025 . 1 . . . . . . . . 5580 1 20 . 1 1 5 5 LEU H H 1 8.200 0.025 . 1 . . . . . . . . 5580 1 21 . 1 1 5 5 LEU HA H 1 4.476 0.025 . 1 . . . . . . . . 5580 1 22 . 1 1 5 5 LEU HB3 H 1 1.458 0.025 . 2 . . . . . . . . 5580 1 23 . 1 1 5 5 LEU HB2 H 1 2.102 0.025 . 2 . . . . . . . . 5580 1 24 . 1 1 5 5 LEU HG H 1 0.877 0.025 . 1 . . . . . . . . 5580 1 25 . 1 1 6 6 PRO HA H 1 4.349 0.025 . 1 . . . . . . . . 5580 1 26 . 1 1 6 6 PRO HB3 H 1 1.931 0.025 . 2 . . . . . . . . 5580 1 27 . 1 1 6 6 PRO HB2 H 1 2.189 0.025 . 2 . . . . . . . . 5580 1 28 . 1 1 6 6 PRO HG3 H 1 1.809 0.025 . 2 . . . . . . . . 5580 1 29 . 1 1 6 6 PRO HG2 H 1 1.930 0.025 . 2 . . . . . . . . 5580 1 30 . 1 1 6 6 PRO HD3 H 1 3.634 0.025 . 2 . . . . . . . . 5580 1 31 . 1 1 6 6 PRO HD2 H 1 3.685 0.025 . 2 . . . . . . . . 5580 1 32 . 1 1 7 7 GLY H H 1 8.792 0.025 . 1 . . . . . . . . 5580 1 33 . 1 1 7 7 GLY HA3 H 1 3.964 0.025 . 1 . . . . . . . . 5580 1 34 . 1 1 7 7 GLY HA2 H 1 3.964 0.025 . 1 . . . . . . . . 5580 1 35 . 1 1 8 8 GLY H H 1 8.708 0.025 . 1 . . . . . . . . 5580 1 36 . 1 1 8 8 GLY HA3 H 1 3.850 0.025 . 2 . . . . . . . . 5580 1 37 . 1 1 8 8 GLY HA2 H 1 3.961 0.025 . 2 . . . . . . . . 5580 1 38 . 1 1 9 9 GLY H H 1 8.284 0.025 . 1 . . . . . . . . 5580 1 39 . 1 1 9 9 GLY HA3 H 1 3.847 0.025 . 2 . . . . . . . . 5580 1 40 . 1 1 9 9 GLY HA2 H 1 4.120 0.025 . 2 . . . . . . . . 5580 1 41 . 1 1 10 10 GLY H H 1 8.063 0.025 . 1 . . . . . . . . 5580 1 42 . 1 1 10 10 GLY HA3 H 1 3.968 0.025 . 2 . . . . . . . . 5580 1 43 . 1 1 10 10 GLY HA2 H 1 4.035 0.025 . 2 . . . . . . . . 5580 1 44 . 1 1 11 11 VAL H H 1 8.398 0.025 . 1 . . . . . . . . 5580 1 45 . 1 1 11 11 VAL HA H 1 4.235 0.025 . 1 . . . . . . . . 5580 1 46 . 1 1 11 11 VAL HB H 1 2.082 0.025 . 1 . . . . . . . . 5580 1 47 . 1 1 12 12 CYS H H 1 8.710 0.025 . 1 . . . . . . . . 5580 1 48 . 1 1 12 12 CYS HA H 1 4.159 0.025 . 1 . . . . . . . . 5580 1 49 . 1 1 12 12 CYS HB3 H 1 2.775 0.025 . 2 . . . . . . . . 5580 1 50 . 1 1 12 12 CYS HB2 H 1 2.879 0.025 . 2 . . . . . . . . 5580 1 51 . 1 1 13 13 ABA H H 1 8.175 0.025 . 1 . . . . . . . . 5580 1 52 . 1 1 13 13 ABA HA H 1 4.694 0.025 . 1 . . . . . . . . 5580 1 53 . 1 1 13 13 ABA HB H 1 3.902 0.025 . 1 . . . . . . . . 5580 1 54 . 1 1 13 13 ABA HG1 H 1 1.316 0.025 . 1 . . . . . . . . 5580 1 55 . 1 1 14 14 LEU H H 1 8.105 0.025 . 1 . . . . . . . . 5580 1 56 . 1 1 14 14 LEU HA H 1 4.946 0.025 . 1 . . . . . . . . 5580 1 57 . 1 1 14 14 LEU HB3 H 1 1.482 0.025 . 2 . . . . . . . . 5580 1 58 . 1 1 14 14 LEU HB2 H 1 1.708 0.025 . 2 . . . . . . . . 5580 1 59 . 1 1 14 14 LEU HG H 1 1.380 0.025 . 1 . . . . . . . . 5580 1 60 . 1 1 14 14 LEU HD11 H 1 0.951 0.025 . 2 . . . . . . . . 5580 1 61 . 1 1 14 14 LEU HD12 H 1 0.951 0.025 . 2 . . . . . . . . 5580 1 62 . 1 1 14 14 LEU HD13 H 1 0.951 0.025 . 2 . . . . . . . . 5580 1 63 . 1 1 14 14 LEU HD21 H 1 0.920 0.025 . 2 . . . . . . . . 5580 1 64 . 1 1 14 14 LEU HD22 H 1 0.920 0.025 . 2 . . . . . . . . 5580 1 65 . 1 1 14 14 LEU HD23 H 1 0.920 0.025 . 2 . . . . . . . . 5580 1 66 . 1 1 15 15 ABA H H 1 8.572 0.025 . 1 . . . . . . . . 5580 1 67 . 1 1 15 15 ABA HA H 1 5.025 0.025 . 1 . . . . . . . . 5580 1 68 . 1 1 15 15 ABA HB H 1 3.678 0.025 . 1 . . . . . . . . 5580 1 69 . 1 1 15 15 ABA HG1 H 1 1.380 0.025 . 1 . . . . . . . . 5580 1 70 . 1 1 16 16 DHA H H 1 10.475 0.025 . 1 . . . . . . . . 5580 1 71 . 1 1 16 16 DHA HB2 H 1 5.631 0.025 . 1 . . . . . . . . 5580 1 72 . 1 1 16 16 DHA HB3 H 1 5.236 0.025 . 1 . . . . . . . . 5580 1 73 . 1 1 17 17 GLU H H 1 8.718 0.025 . 1 . . . . . . . . 5580 1 74 . 1 1 17 17 GLU HA H 1 4.240 0.025 . 1 . . . . . . . . 5580 1 75 . 1 1 17 17 GLU HB3 H 1 1.998 0.025 . 2 . . . . . . . . 5580 1 76 . 1 1 17 17 GLU HB2 H 1 2.230 0.025 . 2 . . . . . . . . 5580 1 77 . 1 1 17 17 GLU HG3 H 1 2.401 0.025 . 1 . . . . . . . . 5580 1 78 . 1 1 17 17 GLU HG2 H 1 2.401 0.025 . 1 . . . . . . . . 5580 1 79 . 1 1 18 18 CYS H H 1 8.318 0.025 . 1 . . . . . . . . 5580 1 80 . 1 1 18 18 CYS HA H 1 4.758 0.025 . 1 . . . . . . . . 5580 1 81 . 1 1 18 18 CYS HB3 H 1 2.958 0.025 . 2 . . . . . . . . 5580 1 82 . 1 1 18 18 CYS HB2 H 1 3.249 0.025 . 2 . . . . . . . . 5580 1 83 . 1 1 19 19 ILE H H 1 8.034 0.025 . 1 . . . . . . . . 5580 1 84 . 1 1 19 19 ILE HA H 1 3.904 0.025 . 1 . . . . . . . . 5580 1 85 . 1 1 19 19 ILE HB H 1 2.118 0.025 . 1 . . . . . . . . 5580 1 86 . 1 1 19 19 ILE HG13 H 1 1.650 0.025 . 1 . . . . . . . . 5580 1 87 . 1 1 19 19 ILE HG12 H 1 1.650 0.025 . 1 . . . . . . . . 5580 1 88 . 1 1 19 19 ILE HD11 H 1 0.892 0.025 . 1 . . . . . . . . 5580 1 89 . 1 1 19 19 ILE HD12 H 1 0.892 0.025 . 1 . . . . . . . . 5580 1 90 . 1 1 19 19 ILE HD13 H 1 0.892 0.025 . 1 . . . . . . . . 5580 1 91 . 1 1 19 19 ILE HG21 H 1 0.913 0.025 . 1 . . . . . . . . 5580 1 92 . 1 1 19 19 ILE HG22 H 1 0.913 0.025 . 1 . . . . . . . . 5580 1 93 . 1 1 19 19 ILE HG23 H 1 0.913 0.025 . 1 . . . . . . . . 5580 1 94 . 1 1 20 20 DHL H H 1 8.272 0.025 . 1 . . . . . . . . 5580 1 95 . 1 1 20 20 DHL HA H 1 6.802 0.025 . 1 . . . . . . . . 5580 1 96 . 1 1 20 20 DHL HB2 H 1 5.485 0.025 . 1 . . . . . . . . 5580 1 stop_ save_