################################### # 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 34412 _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' . . . 34412 1 2 '2D NOESY' . . . 34412 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 2 2 LEU H H 1 8.266 . . . . . . . A 2 LEU H . 34412 1 2 . 1 . 1 2 2 LEU HA H 1 4.038 . . . . . . . A 2 LEU HA . 34412 1 3 . 1 . 1 2 2 LEU HB2 H 1 1.675 . . . . . . . A 2 LEU HB2 . 34412 1 4 . 1 . 1 2 2 LEU HB3 H 1 1.571 . . . . . . . A 2 LEU HB3 . 34412 1 5 . 1 . 1 2 2 LEU HG H 1 1.463 . . . . . . . A 2 LEU HG . 34412 1 6 . 1 . 1 3 3 GLY H H 1 8.479 . . . . . . . A 3 GLY H . 34412 1 7 . 1 . 1 3 3 GLY HA2 H 1 3.947 . . . . . . . A 3 GLY HA2 . 34412 1 8 . 1 . 1 3 3 GLY HA3 H 1 3.947 . . . . . . . A 3 GLY HA3 . 34412 1 9 . 1 . 1 4 4 ALA H H 1 8.027 . . . . . . . A 4 ALA H . 34412 1 10 . 1 . 1 4 4 ALA HA H 1 4.244 . . . . . . . A 4 ALA HA . 34412 1 11 . 1 . 1 4 4 ALA HB1 H 1 1.486 . . . . . . . A 4 ALA HB1 . 34412 1 12 . 1 . 1 4 4 ALA HB2 H 1 1.486 . . . . . . . A 4 ALA HB2 . 34412 1 13 . 1 . 1 4 4 ALA HB3 H 1 1.486 . . . . . . . A 4 ALA HB3 . 34412 1 14 . 1 . 1 5 5 LEU H H 1 7.813 . . . . . . . A 5 LEU H . 34412 1 15 . 1 . 1 5 5 LEU HA H 1 4.108 . . . . . . . A 5 LEU HA . 34412 1 16 . 1 . 1 5 5 LEU HB2 H 1 1.784 . . . . . . . A 5 LEU HB2 . 34412 1 17 . 1 . 1 5 5 LEU HB3 H 1 1.641 . . . . . . . A 5 LEU HB3 . 34412 1 18 . 1 . 1 6 6 ILE H H 1 7.712 . . . . . . . A 6 ILE H . 34412 1 19 . 1 . 1 6 6 ILE HA H 1 3.947 . . . . . . . A 6 ILE HA . 34412 1 20 . 1 . 1 6 6 ILE HG12 H 1 0.909 . . . . . . . A 6 ILE HG12 . 34412 1 21 . 1 . 1 7 7 LYS H H 1 7.438 . . . . . . . A 7 LYS H . 34412 1 22 . 1 . 1 7 7 LYS HA H 1 3.910 . . . . . . . A 7 LYS HA . 34412 1 23 . 1 . 1 7 7 LYS HB2 H 1 1.827 . . . . . . . A 7 LYS HB2 . 34412 1 24 . 1 . 1 7 7 LYS HB3 H 1 1.677 . . . . . . . A 7 LYS HB3 . 34412 1 25 . 1 . 1 7 7 LYS HG2 H 1 1.398 . . . . . . . A 7 LYS HG2 . 34412 1 26 . 1 . 1 7 7 LYS HG3 H 1 1.398 . . . . . . . A 7 LYS HG3 . 34412 1 27 . 1 . 1 7 7 LYS HD2 H 1 1.546 . . . . . . . A 7 LYS HD2 . 34412 1 28 . 1 . 1 7 7 LYS HD3 H 1 1.546 . . . . . . . A 7 LYS HD3 . 34412 1 29 . 1 . 1 7 7 LYS HE2 H 1 2.947 . . . . . . . A 7 LYS HE2 . 34412 1 30 . 1 . 1 7 7 LYS HE3 H 1 2.947 . . . . . . . A 7 LYS HE3 . 34412 1 31 . 1 . 1 8 8 GLY H H 1 8.268 . . . . . . . A 8 GLY H . 34412 1 32 . 1 . 1 8 8 GLY HA2 H 1 3.680 . . . . . . . A 8 GLY HA2 . 34412 1 33 . 1 . 1 8 8 GLY HA3 H 1 3.680 . . . . . . . A 8 GLY HA3 . 34412 1 34 . 1 . 1 9 9 ALA H H 1 7.781 . . . . . . . A 9 ALA H . 34412 1 35 . 1 . 1 9 9 ALA HA H 1 4.084 . . . . . . . A 9 ALA HA . 34412 1 36 . 1 . 1 9 9 ALA HB1 H 1 1.408 . . . . . . . A 9 ALA HB1 . 34412 1 37 . 1 . 1 9 9 ALA HB2 H 1 1.408 . . . . . . . A 9 ALA HB2 . 34412 1 38 . 1 . 1 9 9 ALA HB3 H 1 1.408 . . . . . . . A 9 ALA HB3 . 34412 1 39 . 1 . 1 10 10 ILE H H 1 7.869 . . . . . . . A 10 ILE H . 34412 1 40 . 1 . 1 10 10 ILE HA H 1 3.706 . . . . . . . A 10 ILE HA . 34412 1 41 . 1 . 1 10 10 ILE HB H 1 1.934 . . . . . . . A 10 ILE HB . 34412 1 42 . 1 . 1 10 10 ILE HG13 H 1 1.186 . . . . . . . A 10 ILE HG13 . 34412 1 43 . 1 . 1 10 10 ILE HG21 H 1 0.900 . . . . . . . A 10 ILE HG21 . 34412 1 44 . 1 . 1 10 10 ILE HG22 H 1 0.900 . . . . . . . A 10 ILE HG22 . 34412 1 45 . 1 . 1 10 10 ILE HG23 H 1 0.900 . . . . . . . A 10 ILE HG23 . 34412 1 46 . 1 . 1 10 10 ILE HD11 H 1 0.844 . . . . . . . A 10 ILE HD11 . 34412 1 47 . 1 . 1 10 10 ILE HD12 H 1 0.844 . . . . . . . A 10 ILE HD12 . 34412 1 48 . 1 . 1 10 10 ILE HD13 H 1 0.844 . . . . . . . A 10 ILE HD13 . 34412 1 49 . 1 . 1 11 11 HIS H H 1 8.259 . . . . . . . A 11 HIS H . 34412 1 50 . 1 . 1 11 11 HIS HA H 1 4.659 . . . . . . . A 11 HIS HA . 34412 1 51 . 1 . 1 11 11 HIS HB2 H 1 3.403 . . . . . . . A 11 HIS HB2 . 34412 1 52 . 1 . 1 11 11 HIS HB3 H 1 3.316 . . . . . . . A 11 HIS HB3 . 34412 1 53 . 1 . 1 12 12 GLY H H 1 8.304 . . . . . . . A 12 GLY H . 34412 1 54 . 1 . 1 12 12 GLY HA2 H 1 4.007 . . . . . . . A 12 GLY HA2 . 34412 1 55 . 1 . 1 12 12 GLY HA3 H 1 4.007 . . . . . . . A 12 GLY HA3 . 34412 1 56 . 1 . 1 13 13 GLY H H 1 8.185 . . . . . . . A 13 GLY H . 34412 1 57 . 1 . 1 13 13 GLY HA2 H 1 4.159 . . . . . . . A 13 GLY HA2 . 34412 1 58 . 1 . 1 13 13 GLY HA3 H 1 4.159 . . . . . . . A 13 GLY HA3 . 34412 1 59 . 1 . 1 14 14 ARG H H 1 7.738 . . . . . . . A 14 ARG H . 34412 1 60 . 1 . 1 14 14 ARG HA H 1 4.077 . . . . . . . A 14 ARG HA . 34412 1 61 . 1 . 1 14 14 ARG HD2 H 1 3.259 . . . . . . . A 14 ARG HD2 . 34412 1 62 . 1 . 1 14 14 ARG HD3 H 1 3.259 . . . . . . . A 14 ARG HD3 . 34412 1 63 . 1 . 1 15 15 PHE H H 1 8.584 . . . . . . . A 15 PHE H . 34412 1 64 . 1 . 1 15 15 PHE HA H 1 4.285 . . . . . . . A 15 PHE HA . 34412 1 65 . 1 . 1 16 16 ILE H H 1 8.096 . . . . . . . A 16 ILE H . 34412 1 66 . 1 . 1 16 16 ILE HA H 1 3.918 . . . . . . . A 16 ILE HA . 34412 1 67 . 1 . 1 16 16 ILE HB H 1 1.825 . . . . . . . A 16 ILE HB . 34412 1 68 . 1 . 1 17 17 HIS H H 1 8.328 . . . . . . . A 17 HIS H . 34412 1 69 . 1 . 1 17 17 HIS HA H 1 4.441 . . . . . . . A 17 HIS HA . 34412 1 70 . 1 . 1 17 17 HIS HB2 H 1 3.223 . . . . . . . A 17 HIS HB2 . 34412 1 71 . 1 . 1 17 17 HIS HB3 H 1 3.223 . . . . . . . A 17 HIS HB3 . 34412 1 72 . 1 . 1 18 18 GLY H H 1 8.144 . . . . . . . A 18 GLY H . 34412 1 73 . 1 . 1 18 18 GLY HA2 H 1 3.916 . . . . . . . A 18 GLY HA2 . 34412 1 74 . 1 . 1 18 18 GLY HA3 H 1 3.916 . . . . . . . A 18 GLY HA3 . 34412 1 75 . 1 . 1 19 19 MET H H 1 7.908 . . . . . . . A 19 MET H . 34412 1 76 . 1 . 1 19 19 MET HA H 1 4.273 . . . . . . . A 19 MET HA . 34412 1 77 . 1 . 1 19 19 MET HB2 H 1 2.136 . . . . . . . A 19 MET HB2 . 34412 1 78 . 1 . 1 19 19 MET HB3 H 1 2.014 . . . . . . . A 19 MET HB3 . 34412 1 79 . 1 . 1 19 19 MET HG2 H 1 2.437 . . . . . . . A 19 MET HG2 . 34412 1 80 . 1 . 1 19 19 MET HG3 H 1 2.437 . . . . . . . A 19 MET HG3 . 34412 1 81 . 1 . 1 20 20 ILE H H 1 8.132 . . . . . . . A 20 ILE H . 34412 1 82 . 1 . 1 20 20 ILE HA H 1 3.709 . . . . . . . A 20 ILE HA . 34412 1 83 . 1 . 1 20 20 ILE HG12 H 1 1.493 . . . . . . . A 20 ILE HG12 . 34412 1 84 . 1 . 1 20 20 ILE HD11 H 1 0.896 . . . . . . . A 20 ILE HD11 . 34412 1 85 . 1 . 1 20 20 ILE HD12 H 1 0.896 . . . . . . . A 20 ILE HD12 . 34412 1 86 . 1 . 1 20 20 ILE HD13 H 1 0.896 . . . . . . . A 20 ILE HD13 . 34412 1 87 . 1 . 1 21 21 GLN H H 1 8.139 . . . . . . . A 21 GLN H . 34412 1 88 . 1 . 1 21 21 GLN HA H 1 4.009 . . . . . . . A 21 GLN HA . 34412 1 89 . 1 . 1 21 21 GLN HB2 H 1 2.018 . . . . . . . A 21 GLN HB2 . 34412 1 90 . 1 . 1 21 21 GLN HB3 H 1 2.018 . . . . . . . A 21 GLN HB3 . 34412 1 91 . 1 . 1 21 21 GLN HG2 H 1 2.298 . . . . . . . A 21 GLN HG2 . 34412 1 92 . 1 . 1 21 21 GLN HG3 H 1 2.298 . . . . . . . A 21 GLN HG3 . 34412 1 93 . 1 . 1 22 22 ASN H H 1 8.064 . . . . . . . A 22 ASN H . 34412 1 94 . 1 . 1 22 22 ASN HA H 1 4.536 . . . . . . . A 22 ASN HA . 34412 1 95 . 1 . 1 22 22 ASN HB2 H 1 2.798 . . . . . . . A 22 ASN HB2 . 34412 1 96 . 1 . 1 22 22 ASN HB3 H 1 2.714 . . . . . . . A 22 ASN HB3 . 34412 1 97 . 1 . 1 23 23 HIS H H 1 7.915 . . . . . . . A 23 HIS H . 34412 1 98 . 1 . 1 23 23 HIS HA H 1 4.589 . . . . . . . A 23 HIS HA . 34412 1 99 . 1 . 1 23 23 HIS HB2 H 1 3.385 . . . . . . . A 23 HIS HB2 . 34412 1 100 . 1 . 1 23 23 HIS HB3 H 1 3.126 . . . . . . . A 23 HIS HB3 . 34412 1 101 . 1 . 1 24 24 HIS H H 1 8.157 . . . . . . . A 24 HIS H . 34412 1 102 . 1 . 1 24 24 HIS HA H 1 4.630 . . . . . . . A 24 HIS HA . 34412 1 103 . 1 . 1 24 24 HIS HB2 H 1 3.313 . . . . . . . A 24 HIS HB2 . 34412 1 104 . 1 . 1 24 24 HIS HB3 H 1 3.192 . . . . . . . A 24 HIS HB3 . 34412 1 stop_ save_