################################### # 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_referenced_eye_lens_fragment _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode referenced_eye_lens_fragment _Assigned_chem_shift_list.Entry_ID 16854 _Assigned_chem_shift_list.ID 1 _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 $chemical_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-1H TOCSY' . . . 16854 1 2 '2D 1H-1H NOESY' . . . 16854 1 4 '2D 1H-1H NOESY' . . . 16854 1 5 '2D DQF-COSY' . . . 16854 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 2 2 ASP H H 1 8.9369 0.02 . 1 . . . . 2 ASP H . 16854 1 2 . 1 1 2 2 ASP HA H 1 4.7549 0.02 . 1 . . . . 2 ASP HA . 16854 1 3 . 1 1 2 2 ASP HB2 H 1 2.9059 0.02 . 2 . . . . 2 ASP HB2 . 16854 1 4 . 1 1 2 2 ASP HB3 H 1 2.8319 0.02 . 2 . . . . 2 ASP HB3 . 16854 1 5 . 1 1 3 3 ARG H H 1 8.4529 0.02 . 1 . . . . 3 ARG H . 16854 1 6 . 1 1 3 3 ARG HA H 1 4.2639 0.02 . 1 . . . . 3 ARG HA . 16854 1 7 . 1 1 3 3 ARG HB2 H 1 1.8429 0.02 . 2 . . . . 3 ARG HB2 . 16854 1 8 . 1 1 3 3 ARG HB3 H 1 1.7409 0.02 . 2 . . . . 3 ARG HB3 . 16854 1 9 . 1 1 3 3 ARG HD2 H 1 3.1729 0.02 . 1 . . . . 3 ARG HD2 . 16854 1 10 . 1 1 3 3 ARG HD3 H 1 3.1729 0.02 . 1 . . . . 3 ARG HD3 . 16854 1 11 . 1 1 3 3 ARG HG2 H 1 1.6119 0.02 . 1 . . . . 3 ARG HG2 . 16854 1 12 . 1 1 3 3 ARG HG3 H 1 1.6119 0.02 . 1 . . . . 3 ARG HG3 . 16854 1 13 . 1 1 4 4 ASP H H 1 8.3379 0.02 . 1 . . . . 4 ASP H . 16854 1 14 . 1 1 4 4 ASP HA H 1 4.6139 0.02 . 1 . . . . 4 ASP HA . 16854 1 15 . 1 1 4 4 ASP HB2 H 1 2.8399 0.02 . 2 . . . . 4 ASP HB2 . 16854 1 16 . 1 1 4 4 ASP HB3 H 1 2.7939 0.02 . 2 . . . . 4 ASP HB3 . 16854 1 17 . 1 1 5 5 LYS H H 1 8.1599 0.02 . 1 . . . . 5 LYS H . 16854 1 18 . 1 1 5 5 LYS HA H 1 4.1899 0.02 . 1 . . . . 5 LYS HA . 16854 1 19 . 1 1 6 6 PHE H H 1 8.0849 0.02 . 1 . . . . 6 PHE H . 16854 1 20 . 1 1 6 6 PHE HA H 1 4.6319 0.02 . 1 . . . . 6 PHE HA . 16854 1 21 . 1 1 6 6 PHE HB2 H 1 3.1209 0.02 . 2 . . . . 6 PHE HB2 . 16854 1 22 . 1 1 6 6 PHE HB3 H 1 2.9819 0.02 . 2 . . . . 6 PHE HB3 . 16854 1 23 . 1 1 7 7 VAL H H 1 7.9409 0.02 . 1 . . . . 7 VAL H . 16854 1 24 . 1 1 7 7 VAL HA H 1 3.9989 0.02 . 1 . . . . 7 VAL HA . 16854 1 25 . 1 1 7 7 VAL HB H 1 1.9029 0.02 . 1 . . . . 7 VAL HB . 16854 1 26 . 1 1 7 7 VAL HG11 H 1 0.8559 0.02 . 1 . . . . 7 VAL HG1 . 16854 1 27 . 1 1 7 7 VAL HG12 H 1 0.8559 0.02 . 1 . . . . 7 VAL HG1 . 16854 1 28 . 1 1 7 7 VAL HG13 H 1 0.8559 0.02 . 1 . . . . 7 VAL HG1 . 16854 1 29 . 1 1 7 7 VAL HG21 H 1 0.7399 0.02 . 1 . . . . 7 VAL HG2 . 16854 1 30 . 1 1 7 7 VAL HG22 H 1 0.7399 0.02 . 1 . . . . 7 VAL HG2 . 16854 1 31 . 1 1 7 7 VAL HG23 H 1 0.7399 0.02 . 1 . . . . 7 VAL HG2 . 16854 1 32 . 1 1 8 8 ILE H H 1 8.0709 0.02 . 1 . . . . 8 ILE H . 16854 1 33 . 1 1 8 8 ILE HA H 1 4.0629 0.02 . 1 . . . . 8 ILE HA . 16854 1 34 . 1 1 8 8 ILE HB H 1 1.7359 0.02 . 1 . . . . 8 ILE HB . 16854 1 35 . 1 1 8 8 ILE HD11 H 1 0.8029 0.02 . 1 . . . . 8 ILE HD1 . 16854 1 36 . 1 1 8 8 ILE HD12 H 1 0.8029 0.02 . 1 . . . . 8 ILE HD1 . 16854 1 37 . 1 1 8 8 ILE HD13 H 1 0.8029 0.02 . 1 . . . . 8 ILE HD1 . 16854 1 38 . 1 1 8 8 ILE HG12 H 1 1.4119 0.02 . 1 . . . . 8 ILE HG12 . 16854 1 39 . 1 1 8 8 ILE HG21 H 1 1.1119 0.02 . 1 . . . . 8 ILE HG2 . 16854 1 40 . 1 1 8 8 ILE HG22 H 1 1.1119 0.02 . 1 . . . . 8 ILE HG2 . 16854 1 41 . 1 1 8 8 ILE HG23 H 1 1.1119 0.02 . 1 . . . . 8 ILE HG2 . 16854 1 42 . 1 1 9 9 PHE H H 1 8.3179 0.02 . 1 . . . . 9 PHE H . 16854 1 43 . 1 1 9 9 PHE HA H 1 4.6189 0.02 . 1 . . . . 9 PHE HA . 16854 1 44 . 1 1 9 9 PHE HB2 H 1 3.0789 0.02 . 2 . . . . 9 PHE HB2 . 16854 1 45 . 1 1 9 9 PHE HB3 H 1 2.9739 0.02 . 2 . . . . 9 PHE HB3 . 16854 1 46 . 1 1 10 10 LEU H H 1 8.1589 0.02 . 1 . . . . 10 LEU H . 16854 1 47 . 1 1 10 10 LEU HA H 1 4.2899 0.02 . 1 . . . . 10 LEU HA . 16854 1 48 . 1 1 10 10 LEU HD11 H 1 0.8739 0.02 . 1 . . . . 10 LEU HD1 . 16854 1 49 . 1 1 10 10 LEU HD12 H 1 0.8739 0.02 . 1 . . . . 10 LEU HD1 . 16854 1 50 . 1 1 10 10 LEU HD13 H 1 0.8739 0.02 . 1 . . . . 10 LEU HD1 . 16854 1 51 . 1 1 10 10 LEU HD21 H 1 0.8329 0.02 . 1 . . . . 10 LEU HD2 . 16854 1 52 . 1 1 10 10 LEU HD22 H 1 0.8329 0.02 . 1 . . . . 10 LEU HD2 . 16854 1 53 . 1 1 10 10 LEU HD23 H 1 0.8329 0.02 . 1 . . . . 10 LEU HD2 . 16854 1 54 . 1 1 11 11 ASP H H 1 8.3719 0.02 . 1 . . . . 11 ASP H . 16854 1 55 . 1 1 11 11 ASP HA H 1 4.6509 0.02 . 1 . . . . 11 ASP HA . 16854 1 56 . 1 1 11 11 ASP HB2 H 1 2.9119 0.02 . 2 . . . . 11 ASP HB2 . 16854 1 57 . 1 1 11 11 ASP HB3 H 1 2.7429 0.02 . 2 . . . . 11 ASP HB3 . 16854 1 58 . 1 1 12 12 VAL H H 1 7.9619 0.02 . 1 . . . . 12 VAL H . 16854 1 59 . 1 1 12 12 VAL HA H 1 4.0439 0.02 . 1 . . . . 12 VAL HA . 16854 1 60 . 1 1 12 12 VAL HB H 1 2.0229 0.02 . 1 . . . . 12 VAL HB . 16854 1 61 . 1 1 12 12 VAL HG11 H 1 0.8679 0.02 . 1 . . . . 12 VAL HG1 . 16854 1 62 . 1 1 12 12 VAL HG12 H 1 0.8679 0.02 . 1 . . . . 12 VAL HG1 . 16854 1 63 . 1 1 12 12 VAL HG13 H 1 0.8679 0.02 . 1 . . . . 12 VAL HG1 . 16854 1 64 . 1 1 12 12 VAL HG21 H 1 0.8429 0.02 . 1 . . . . 12 VAL HG2 . 16854 1 65 . 1 1 12 12 VAL HG22 H 1 0.8429 0.02 . 1 . . . . 12 VAL HG2 . 16854 1 66 . 1 1 12 12 VAL HG23 H 1 0.8429 0.02 . 1 . . . . 12 VAL HG2 . 16854 1 67 . 1 1 13 13 LYS H H 1 8.2929 0.02 . 1 . . . . 13 LYS H . 16854 1 68 . 1 1 13 13 LYS HA H 1 4.2059 0.02 . 1 . . . . 13 LYS HA . 16854 1 69 . 1 1 13 13 LYS HB2 H 1 1.6309 0.02 . 1 . . . . 13 LYS HB2 . 16854 1 70 . 1 1 13 13 LYS HB3 H 1 1.6309 0.02 . 1 . . . . 13 LYS HB3 . 16854 1 71 . 1 1 13 13 LYS HD2 H 1 1.3349 0.02 . 1 . . . . 13 LYS HD2 . 16854 1 72 . 1 1 13 13 LYS HD3 H 1 1.3349 0.02 . 1 . . . . 13 LYS HD3 . 16854 1 73 . 1 1 13 13 LYS HG2 H 1 1.2559 0.02 . 1 . . . . 13 LYS HG2 . 16854 1 74 . 1 1 13 13 LYS HG3 H 1 1.2559 0.02 . 1 . . . . 13 LYS HG3 . 16854 1 75 . 1 1 14 14 HIS H H 1 8.3779 0.02 . 1 . . . . 14 HIS H . 16854 1 76 . 1 1 14 14 HIS HA H 1 4.6349 0.02 . 1 . . . . 14 HIS HA . 16854 1 77 . 1 1 14 14 HIS HB2 H 1 3.1619 0.02 . 2 . . . . 14 HIS HB2 . 16854 1 78 . 1 1 14 14 HIS HB3 H 1 3.0769 0.02 . 2 . . . . 14 HIS HB3 . 16854 1 79 . 1 1 15 15 PHE H H 1 8.2809 0.02 . 1 . . . . 15 PHE H . 16854 1 80 . 1 1 15 15 PHE HA H 1 4.5719 0.02 . 1 . . . . 15 PHE HA . 16854 1 81 . 1 1 15 15 PHE HB2 H 1 3.2029 0.02 . 2 . . . . 15 PHE HB2 . 16854 1 82 . 1 1 15 15 PHE HB3 H 1 2.9799 0.02 . 2 . . . . 15 PHE HB3 . 16854 1 stop_ save_