################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 21060 _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 $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 DQF-COSY' 1 $sample_1 isotropic 21060 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 21060 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 21060 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 3 $XEASY . . 21060 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 3 3 CYS H H 1 8.429 0.001 . 1 . . . . . 3 CYS HN . 21060 1 2 . 1 . 1 3 3 CYS HA H 1 4.512 0.006 . 1 . . . . . 3 CYS HA . 21060 1 3 . 1 . 1 3 3 CYS HB2 H 1 3.345 0.005 . 2 . . . . . 3 CYS HB2 . 21060 1 4 . 1 . 1 3 3 CYS HB3 H 1 2.760 0.002 . 2 . . . . . 3 CYS HB3 . 21060 1 5 . 1 . 1 4 4 SER H H 1 7.679 0.002 . 1 . . . . . 4 SER HN . 21060 1 6 . 1 . 1 4 4 SER HA H 1 4.541 0.003 . 1 . . . . . 4 SER HA . 21060 1 7 . 1 . 1 4 4 SER HB2 H 1 3.988 0.005 . 2 . . . . . 4 SER HB2 . 21060 1 8 . 1 . 1 4 4 SER HB3 H 1 3.892 0.004 . 2 . . . . . 4 SER HB3 . 21060 1 9 . 1 . 1 5 5 ASN H H 1 8.036 0.001 . 1 . . . . . 5 ASN HN . 21060 1 10 . 1 . 1 5 5 ASN HA H 1 5.274 0.004 . 1 . . . . . 5 ASN HA . 21060 1 11 . 1 . 1 5 5 ASN HB2 H 1 3.168 0.002 . 2 . . . . . 5 ASN HB2 . 21060 1 12 . 1 . 1 5 5 ASN HB3 H 1 2.803 0.002 . 2 . . . . . 5 ASN HB3 . 21060 1 13 . 1 . 1 5 5 ASN HD21 H 1 7.704 0.003 . 2 . . . . . 5 ASN HD21 . 21060 1 14 . 1 . 1 5 5 ASN HD22 H 1 7.033 0.002 . 2 . . . . . 5 ASN HD22 . 21060 1 15 . 1 . 1 6 6 PRO HA H 1 4.202 0.003 . 1 . . . . . 6 PRO HA . 21060 1 16 . 1 . 1 6 6 PRO HB2 H 1 2.139 0.003 . 2 . . . . . 6 PRO HB2 . 21060 1 17 . 1 . 1 6 6 PRO HB3 H 1 2.373 0.001 . 2 . . . . . 6 PRO HB3 . 21060 1 18 . 1 . 1 6 6 PRO HD2 H 1 3.890 0.004 . 2 . . . . . 6 PRO HD2 . 21060 1 19 . 1 . 1 6 6 PRO HD3 H 1 4.020 0.003 . 2 . . . . . 6 PRO HD3 . 21060 1 20 . 1 . 1 6 6 PRO HG2 H 1 1.988 0.004 . 2 . . . . . 6 PRO QG . 21060 1 21 . 1 . 1 6 6 PRO HG3 H 1 1.988 0.004 . 2 . . . . . 6 PRO QG . 21060 1 22 . 1 . 1 7 7 ALA H H 1 7.710 0.002 . 1 . . . . . 7 ALA HN . 21060 1 23 . 1 . 1 7 7 ALA HA H 1 4.107 0.002 . 1 . . . . . 7 ALA HA . 21060 1 24 . 1 . 1 7 7 ALA HB1 H 1 1.372 0.003 . 1 . . . . . 7 ALA QB . 21060 1 25 . 1 . 1 7 7 ALA HB2 H 1 1.372 0.003 . 1 . . . . . 7 ALA QB . 21060 1 26 . 1 . 1 7 7 ALA HB3 H 1 1.372 0.003 . 1 . . . . . 7 ALA QB . 21060 1 27 . 1 . 1 8 8 CYS H H 1 7.806 0.002 . 1 . . . . . 8 CYS HN . 21060 1 28 . 1 . 1 8 8 CYS HA H 1 4.137 0.002 . 1 . . . . . 8 CYS HA . 21060 1 29 . 1 . 1 8 8 CYS HB2 H 1 3.289 0.004 . 2 . . . . . 8 CYS QB . 21060 1 30 . 1 . 1 8 8 CYS HB3 H 1 3.289 0.004 . 2 . . . . . 8 CYS QB . 21060 1 31 . 1 . 1 9 9 MET H H 1 8.483 0.001 . 1 . . . . . 9 MET HN . 21060 1 32 . 1 . 1 9 9 MET HA H 1 3.902 0.002 . 1 . . . . . 9 MET HA . 21060 1 33 . 1 . 1 9 9 MET HB2 H 1 2.126 0.004 . 2 . . . . . 9 MET QB . 21060 1 34 . 1 . 1 9 9 MET HB3 H 1 2.126 0.004 . 2 . . . . . 9 MET QB . 21060 1 35 . 1 . 1 9 9 MET HG2 H 1 2.465 0.001 . 2 . . . . . 9 MET HG2 . 21060 1 36 . 1 . 1 9 9 MET HG3 H 1 2.640 0.002 . 2 . . . . . 9 MET HG3 . 21060 1 37 . 1 . 1 10 10 LEU H H 1 7.639 0.001 . 1 . . . . . 10 LEU HN . 21060 1 38 . 1 . 1 10 10 LEU HA H 1 4.017 0.002 . 1 . . . . . 10 LEU HA . 21060 1 39 . 1 . 1 10 10 LEU HB2 H 1 1.712 0.002 . 2 . . . . . 10 LEU QB . 21060 1 40 . 1 . 1 10 10 LEU HB3 H 1 1.712 0.002 . 2 . . . . . 10 LEU QB . 21060 1 41 . 1 . 1 10 10 LEU HD11 H 1 0.858 0.004 . 2 . . . . . 10 LEU QQD . 21060 1 42 . 1 . 1 10 10 LEU HD12 H 1 0.858 0.004 . 2 . . . . . 10 LEU QQD . 21060 1 43 . 1 . 1 10 10 LEU HD13 H 1 0.858 0.004 . 2 . . . . . 10 LEU QQD . 21060 1 44 . 1 . 1 10 10 LEU HD21 H 1 0.858 0.004 . 2 . . . . . 10 LEU QQD . 21060 1 45 . 1 . 1 10 10 LEU HD22 H 1 0.858 0.004 . 2 . . . . . 10 LEU QQD . 21060 1 46 . 1 . 1 10 10 LEU HD23 H 1 0.858 0.004 . 2 . . . . . 10 LEU QQD . 21060 1 47 . 1 . 1 10 10 LEU HG H 1 1.553 0.002 . 1 . . . . . 10 LEU HG . 21060 1 48 . 1 . 1 11 11 LYS H H 1 7.094 0.002 . 1 . . . . . 11 LYS HN . 21060 1 49 . 1 . 1 11 11 LYS HA H 1 4.199 0.001 . 1 . . . . . 11 LYS HA . 21060 1 50 . 1 . 1 11 11 LYS HB2 H 1 1.930 0.001 . 2 . . . . . 11 LYS HB2 . 21060 1 51 . 1 . 1 11 11 LYS HB3 H 1 1.815 0.002 . 2 . . . . . 11 LYS HB3 . 21060 1 52 . 1 . 1 11 11 LYS HD2 H 1 1.716 0.002 . 2 . . . . . 11 LYS QD . 21060 1 53 . 1 . 1 11 11 LYS HD3 H 1 1.716 0.002 . 2 . . . . . 11 LYS QD . 21060 1 54 . 1 . 1 11 11 LYS HE2 H 1 2.968 0.005 . 2 . . . . . 11 LYS QE . 21060 1 55 . 1 . 1 11 11 LYS HE3 H 1 2.968 0.005 . 2 . . . . . 11 LYS QE . 21060 1 56 . 1 . 1 11 11 LYS HG2 H 1 1.464 0.002 . 2 . . . . . 11 LYS HG2 . 21060 1 57 . 1 . 1 11 11 LYS HG3 H 1 1.552 0.001 . 2 . . . . . 11 LYS HG3 . 21060 1 58 . 1 . 1 12 12 ASN H H 1 7.553 0.003 . 1 . . . . . 12 ASN HN . 21060 1 59 . 1 . 1 12 12 ASN HA H 1 5.239 0.003 . 1 . . . . . 12 ASN HA . 21060 1 60 . 1 . 1 12 12 ASN HB2 H 1 2.661 0.002 . 2 . . . . . 12 ASN QB . 21060 1 61 . 1 . 1 12 12 ASN HB3 H 1 2.661 0.002 . 2 . . . . . 12 ASN QB . 21060 1 62 . 1 . 1 12 12 ASN HD21 H 1 7.303 0.003 . 2 . . . . . 12 ASN HD21 . 21060 1 63 . 1 . 1 12 12 ASN HD22 H 1 7.581 0.002 . 2 . . . . . 12 ASN HD22 . 21060 1 64 . 1 . 1 13 13 PRO HA H 1 4.379 0.004 . 1 . . . . . 13 PRO HA . 21060 1 65 . 1 . 1 13 13 PRO HB2 H 1 2.290 0.002 . 2 . . . . . 13 PRO QB . 21060 1 66 . 1 . 1 13 13 PRO HB3 H 1 2.290 0.002 . 2 . . . . . 13 PRO QB . 21060 1 67 . 1 . 1 13 13 PRO HD2 H 1 3.650 0.002 . 2 . . . . . 13 PRO HD2 . 21060 1 68 . 1 . 1 13 13 PRO HD3 H 1 3.382 0.003 . 2 . . . . . 13 PRO HD3 . 21060 1 69 . 1 . 1 13 13 PRO HG2 H 1 1.928 0.006 . 2 . . . . . 13 PRO HG2 . 21060 1 70 . 1 . 1 13 13 PRO HG3 H 1 2.022 0.003 . 2 . . . . . 13 PRO HG3 . 21060 1 71 . 1 . 1 14 14 ASN H H 1 8.572 0.002 . 1 . . . . . 14 ASN HN . 21060 1 72 . 1 . 1 14 14 ASN HA H 1 4.531 0.003 . 1 . . . . . 14 ASN HA . 21060 1 73 . 1 . 1 14 14 ASN HB2 H 1 2.783 0.005 . 2 . . . . . 14 ASN QB . 21060 1 74 . 1 . 1 14 14 ASN HB3 H 1 2.783 0.005 . 2 . . . . . 14 ASN QB . 21060 1 75 . 1 . 1 14 14 ASN HD21 H 1 7.616 0.003 . 2 . . . . . 14 ASN HD21 . 21060 1 76 . 1 . 1 14 14 ASN HD22 H 1 6.993 0.002 . 2 . . . . . 14 ASN HD22 . 21060 1 77 . 1 . 1 15 15 LEU H H 1 7.431 0.002 . 1 . . . . . 15 LEU HN . 21060 1 78 . 1 . 1 15 15 LEU HA H 1 4.291 0.002 . 1 . . . . . 15 LEU HA . 21060 1 79 . 1 . 1 15 15 LEU HB2 H 1 1.718 0.001 . 2 . . . . . 15 LEU HB2 . 21060 1 80 . 1 . 1 15 15 LEU HB3 H 1 1.681 0.004 . 2 . . . . . 15 LEU HB3 . 21060 1 81 . 1 . 1 15 15 LEU HD11 H 1 0.791 0.002 . 2 . . . . . 15 LEU QD1 . 21060 1 82 . 1 . 1 15 15 LEU HD12 H 1 0.791 0.002 . 2 . . . . . 15 LEU QD1 . 21060 1 83 . 1 . 1 15 15 LEU HD13 H 1 0.791 0.002 . 2 . . . . . 15 LEU QD1 . 21060 1 84 . 1 . 1 15 15 LEU HD21 H 1 0.877 0.003 . 2 . . . . . 15 LEU QD2 . 21060 1 85 . 1 . 1 15 15 LEU HD22 H 1 0.877 0.003 . 2 . . . . . 15 LEU QD2 . 21060 1 86 . 1 . 1 15 15 LEU HD23 H 1 0.877 0.003 . 2 . . . . . 15 LEU QD2 . 21060 1 87 . 1 . 1 15 15 LEU HG H 1 1.489 0.002 . 1 . . . . . 15 LEU HG . 21060 1 88 . 1 . 1 16 16 CYS H H 1 7.702 0.003 . 1 . . . . . 16 CYS HN . 21060 1 89 . 1 . 1 16 16 CYS HA H 1 4.820 0.006 . 1 . . . . . 16 CYS HA . 21060 1 90 . 1 . 1 16 16 CYS HB2 H 1 3.313 0.003 . 2 . . . . . 16 CYS HB2 . 21060 1 91 . 1 . 1 16 16 CYS HB3 H 1 2.676 0.005 . 2 . . . . . 16 CYS HB3 . 21060 1 stop_ save_