################################### # 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 34411 _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 . _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 TOCSY' . . . 34411 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 34411 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 1 1 TRP HA H 1 4.390 . . . . . . . A 1 TRP HA . 34411 1 2 . 1 . 1 1 1 TRP HB2 H 1 3.483 . . . . . . . A 1 TRP HB2 . 34411 1 3 . 1 . 1 1 1 TRP HB3 H 1 3.350 . . . . . . . A 1 TRP HB3 . 34411 1 4 . 1 . 1 2 2 LEU H H 1 8.269 . . . . . . . A 2 LEU H . 34411 1 5 . 1 . 1 2 2 LEU HA H 1 4.172 . . . . . . . A 2 LEU HA . 34411 1 6 . 1 . 1 2 2 LEU HB2 H 1 1.653 . . . . . . . A 2 LEU HB2 . 34411 1 7 . 1 . 1 2 2 LEU HB3 H 1 1.501 . . . . . . . A 2 LEU HB3 . 34411 1 8 . 1 . 1 2 2 LEU HG H 1 1.394 . . . . . . . A 2 LEU HG . 34411 1 9 . 1 . 1 2 2 LEU HD11 H 1 0.847 . . . . . . . A 2 LEU HD11 . 34411 1 10 . 1 . 1 2 2 LEU HD12 H 1 0.847 . . . . . . . A 2 LEU HD12 . 34411 1 11 . 1 . 1 2 2 LEU HD13 H 1 0.847 . . . . . . . A 2 LEU HD13 . 34411 1 12 . 1 . 1 2 2 LEU HD21 H 1 0.847 . . . . . . . A 2 LEU HD21 . 34411 1 13 . 1 . 1 2 2 LEU HD22 H 1 0.847 . . . . . . . A 2 LEU HD22 . 34411 1 14 . 1 . 1 2 2 LEU HD23 H 1 0.847 . . . . . . . A 2 LEU HD23 . 34411 1 15 . 1 . 1 3 3 ARG H H 1 7.966 . . . . . . . A 3 ARG H . 34411 1 16 . 1 . 1 3 3 ARG HA H 1 4.134 . . . . . . . A 3 ARG HA . 34411 1 17 . 1 . 1 3 3 ARG HB2 H 1 1.883 . . . . . . . A 3 ARG HB2 . 34411 1 18 . 1 . 1 3 3 ARG HB3 H 1 1.809 . . . . . . . A 3 ARG HB3 . 34411 1 19 . 1 . 1 4 4 ARG H H 1 8.074 . . . . . . . A 4 ARG H . 34411 1 20 . 1 . 1 4 4 ARG HA H 1 4.258 . . . . . . . A 4 ARG HA . 34411 1 21 . 1 . 1 4 4 ARG HB2 H 1 1.879 . . . . . . . A 4 ARG HB2 . 34411 1 22 . 1 . 1 4 4 ARG HB3 H 1 1.879 . . . . . . . A 4 ARG HB3 . 34411 1 23 . 1 . 1 5 5 ILE H H 1 8.307 . . . . . . . A 5 ILE H . 34411 1 24 . 1 . 1 5 5 ILE HA H 1 4.027 . . . . . . . A 5 ILE HA . 34411 1 25 . 1 . 1 5 5 ILE HB H 1 1.815 . . . . . . . A 5 ILE HB . 34411 1 26 . 1 . 1 6 6 GLY H H 1 8.304 . . . . . . . A 6 GLY H . 34411 1 27 . 1 . 1 6 6 GLY HA2 H 1 3.934 . . . . . . . A 6 GLY HA2 . 34411 1 28 . 1 . 1 6 6 GLY HA3 H 1 3.934 . . . . . . . A 6 GLY HA3 . 34411 1 29 . 1 . 1 7 7 LYS H H 1 7.957 . . . . . . . A 7 LYS H . 34411 1 30 . 1 . 1 7 7 LYS HA H 1 4.013 . . . . . . . A 7 LYS HA . 34411 1 31 . 1 . 1 8 8 GLY H H 1 8.210 . . . . . . . A 8 GLY H . 34411 1 32 . 1 . 1 8 8 GLY HA2 H 1 3.934 . . . . . . . A 8 GLY HA2 . 34411 1 33 . 1 . 1 8 8 GLY HA3 H 1 3.934 . . . . . . . A 8 GLY HA3 . 34411 1 34 . 1 . 1 9 9 VAL H H 1 8.287 . . . . . . . A 9 VAL H . 34411 1 35 . 1 . 1 9 9 VAL HA H 1 3.675 . . . . . . . A 9 VAL HA . 34411 1 36 . 1 . 1 10 10 LYS H H 1 7.904 . . . . . . . A 10 LYS H . 34411 1 37 . 1 . 1 10 10 LYS HA H 1 4.063 . . . . . . . A 10 LYS HA . 34411 1 38 . 1 . 1 10 10 LYS HB2 H 1 1.883 . . . . . . . A 10 LYS HB2 . 34411 1 39 . 1 . 1 10 10 LYS HB3 H 1 1.883 . . . . . . . A 10 LYS HB3 . 34411 1 40 . 1 . 1 10 10 LYS HG2 H 1 0.928 . . . . . . . A 10 LYS HG2 . 34411 1 41 . 1 . 1 10 10 LYS HG3 H 1 0.928 . . . . . . . A 10 LYS HG3 . 34411 1 42 . 1 . 1 10 10 LYS HD2 H 1 1.537 . . . . . . . A 10 LYS HD2 . 34411 1 43 . 1 . 1 10 10 LYS HD3 H 1 1.537 . . . . . . . A 10 LYS HD3 . 34411 1 44 . 1 . 1 11 11 ILE H H 1 7.768 . . . . . . . A 11 ILE H . 34411 1 45 . 1 . 1 11 11 ILE HA H 1 3.953 . . . . . . . A 11 ILE HA . 34411 1 46 . 1 . 1 11 11 ILE HB H 1 2.024 . . . . . . . A 11 ILE HB . 34411 1 47 . 1 . 1 11 11 ILE HG21 H 1 0.914 . . . . . . . A 11 ILE HG21 . 34411 1 48 . 1 . 1 11 11 ILE HG22 H 1 0.914 . . . . . . . A 11 ILE HG22 . 34411 1 49 . 1 . 1 11 11 ILE HG23 H 1 0.914 . . . . . . . A 11 ILE HG23 . 34411 1 50 . 1 . 1 12 12 ILE H H 1 8.157 . . . . . . . A 12 ILE H . 34411 1 51 . 1 . 1 12 12 ILE HA H 1 3.812 . . . . . . . A 12 ILE HA . 34411 1 52 . 1 . 1 12 12 ILE HB H 1 1.898 . . . . . . . A 12 ILE HB . 34411 1 53 . 1 . 1 12 12 ILE HG21 H 1 0.910 . . . . . . . A 12 ILE HG21 . 34411 1 54 . 1 . 1 12 12 ILE HG22 H 1 0.910 . . . . . . . A 12 ILE HG22 . 34411 1 55 . 1 . 1 12 12 ILE HG23 H 1 0.910 . . . . . . . A 12 ILE HG23 . 34411 1 56 . 1 . 1 13 13 GLY H H 1 7.936 . . . . . . . A 13 GLY H . 34411 1 57 . 1 . 1 13 13 GLY HA2 H 1 3.844 . . . . . . . A 13 GLY HA2 . 34411 1 58 . 1 . 1 13 13 GLY HA3 H 1 3.844 . . . . . . . A 13 GLY HA3 . 34411 1 59 . 1 . 1 14 14 GLY H H 1 8.238 . . . . . . . A 14 GLY H . 34411 1 60 . 1 . 1 14 14 GLY HA2 H 1 3.808 . . . . . . . A 14 GLY HA2 . 34411 1 61 . 1 . 1 14 14 GLY HA3 H 1 3.808 . . . . . . . A 14 GLY HA3 . 34411 1 62 . 1 . 1 15 15 ALA H H 1 7.844 . . . . . . . A 15 ALA H . 34411 1 63 . 1 . 1 15 15 ALA HA H 1 4.324 . . . . . . . A 15 ALA HA . 34411 1 64 . 1 . 1 15 15 ALA HB1 H 1 1.544 . . . . . . . A 15 ALA HB1 . 34411 1 65 . 1 . 1 15 15 ALA HB2 H 1 1.544 . . . . . . . A 15 ALA HB2 . 34411 1 66 . 1 . 1 15 15 ALA HB3 H 1 1.544 . . . . . . . A 15 ALA HB3 . 34411 1 67 . 1 . 1 16 16 ALA H H 1 8.467 . . . . . . . A 16 ALA H . 34411 1 68 . 1 . 1 16 16 ALA HA H 1 4.047 . . . . . . . A 16 ALA HA . 34411 1 69 . 1 . 1 16 16 ALA HB1 H 1 1.508 . . . . . . . A 16 ALA HB1 . 34411 1 70 . 1 . 1 16 16 ALA HB2 H 1 1.508 . . . . . . . A 16 ALA HB2 . 34411 1 71 . 1 . 1 16 16 ALA HB3 H 1 1.508 . . . . . . . A 16 ALA HB3 . 34411 1 72 . 1 . 1 17 17 LEU H H 1 7.900 . . . . . . . A 17 LEU H . 34411 1 73 . 1 . 1 17 17 LEU HA H 1 3.850 . . . . . . . A 17 LEU HA . 34411 1 74 . 1 . 1 17 17 LEU HB2 H 1 2.004 . . . . . . . A 17 LEU HB2 . 34411 1 75 . 1 . 1 17 17 LEU HB3 H 1 2.004 . . . . . . . A 17 LEU HB3 . 34411 1 76 . 1 . 1 18 18 ASP H H 1 8.052 . . . . . . . A 18 ASP H . 34411 1 77 . 1 . 1 18 18 ASP HA H 1 4.493 . . . . . . . A 18 ASP HA . 34411 1 78 . 1 . 1 18 18 ASP HB2 H 1 2.991 . . . . . . . A 18 ASP HB2 . 34411 1 79 . 1 . 1 18 18 ASP HB3 H 1 2.861 . . . . . . . A 18 ASP HB3 . 34411 1 80 . 1 . 1 19 19 HIS H H 1 7.996 . . . . . . . A 19 HIS H . 34411 1 81 . 1 . 1 19 19 HIS HA H 1 4.506 . . . . . . . A 19 HIS HA . 34411 1 82 . 1 . 1 19 19 HIS HB2 H 1 3.420 . . . . . . . A 19 HIS HB2 . 34411 1 83 . 1 . 1 19 19 HIS HB3 H 1 3.165 . . . . . . . A 19 HIS HB3 . 34411 1 84 . 1 . 1 20 20 LEU H H 1 7.961 . . . . . . . A 20 LEU H . 34411 1 85 . 1 . 1 20 20 LEU HA H 1 4.289 . . . . . . . A 20 LEU HA . 34411 1 86 . 1 . 1 20 20 LEU HB2 H 1 1.804 . . . . . . . A 20 LEU HB2 . 34411 1 87 . 1 . 1 20 20 LEU HB3 H 1 1.614 . . . . . . . A 20 LEU HB3 . 34411 1 stop_ save_