################################### # 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 20114 _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 DQF-COSY' . . . 20114 1 2 '2D 1H-1H TOCSY' . . . 20114 1 3 '2D 1H-1H NOESY' . . . 20114 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 CYS HA H 1 4.432 . . 1 . . . . 2 CYS HA . 20114 1 2 . 1 1 2 2 CYS HB2 H 1 3.401 . . 2 . . . . 2 CYS HB2 . 20114 1 3 . 1 1 2 2 CYS HB3 H 1 2.873 . . 2 . . . . 2 CYS HB3 . 20114 1 4 . 1 1 3 3 CYS H H 1 8.721 . . 1 . . . . 3 CYS HN . 20114 1 5 . 1 1 3 3 CYS HA H 1 4.725 . . 1 . . . . 3 CYS HA . 20114 1 6 . 1 1 3 3 CYS HB2 H 1 3.471 . . 2 . . . . 3 CYS HB2 . 20114 1 7 . 1 1 3 3 CYS HB3 H 1 2.875 . . 2 . . . . 3 CYS HB3 . 20114 1 8 . 1 1 4 4 GLU H H 1 7.986 . . 1 . . . . 4 GLU HN . 20114 1 9 . 1 1 4 4 GLU HA H 1 4.569 . . 1 . . . . 4 GLU HA . 20114 1 10 . 1 1 4 4 GLU HB2 H 1 2.238 . . 2 . . . . 4 GLU HB2 . 20114 1 11 . 1 1 4 4 GLU HB3 H 1 2.383 . . 2 . . . . 4 GLU HB3 . 20114 1 12 . 1 1 4 4 GLU HG2 H 1 2.496 . . . . . . . 4 GLU HG . 20114 1 13 . 1 1 4 4 GLU HG3 H 1 2.496 . . . . . . . 4 GLU HG . 20114 1 14 . 1 1 5 5 ILE H H 1 8.244 . . 1 . . . . 5 ILE HN . 20114 1 15 . 1 1 5 5 ILE HA H 1 4.775 . . 1 . . . . 5 ILE HA . 20114 1 16 . 1 1 5 5 ILE HB H 1 2.247 . . 1 . . . . 5 ILE HB . 20114 1 17 . 1 1 5 5 ILE HD11 H 1 0.926 . . 1 . . . . 5 ILE HD . 20114 1 18 . 1 1 5 5 ILE HD12 H 1 0.926 . . 1 . . . . 5 ILE HD . 20114 1 19 . 1 1 5 5 ILE HD13 H 1 0.926 . . 1 . . . . 5 ILE HD . 20114 1 20 . 1 1 5 5 ILE HG12 H 1 1.219 . . 2 . . . . 5 ILE HG12 . 20114 1 21 . 1 1 5 5 ILE HG13 H 1 1.122 . . 2 . . . . 5 ILE HG13 . 20114 1 22 . 1 1 5 5 ILE HG21 H 1 1.772 . . 1 . . . . 5 ILE HG2 . 20114 1 23 . 1 1 5 5 ILE HG22 H 1 1.772 . . 1 . . . . 5 ILE HG2 . 20114 1 24 . 1 1 5 5 ILE HG23 H 1 1.772 . . 1 . . . . 5 ILE HG2 . 20114 1 25 . 1 1 6 6 PRO HA H 1 4.259 . . 1 . . . . 6 PRO HA . 20114 1 26 . 1 1 6 6 PRO HB2 H 1 2.263 . . 2 . . . . 6 PRO HB2 . 20114 1 27 . 1 1 6 6 PRO HB3 H 1 2.094 . . 2 . . . . 6 PRO HB3 . 20114 1 28 . 1 1 6 6 PRO HD2 H 1 4.175 . . 2 . . . . 6 PRO HD2 . 20114 1 29 . 1 1 6 6 PRO HD3 H 1 4.025 . . 2 . . . . 6 PRO HD3 . 20114 1 30 . 1 1 6 6 PRO HG2 H 1 2.295 . . . . . . . 6 PRO HG . 20114 1 31 . 1 1 6 6 PRO HG3 H 1 2.295 . . . . . . . 6 PRO HG . 20114 1 32 . 1 1 7 7 ALA H H 1 8.629 . . 1 . . . . 7 ALA HN . 20114 1 33 . 1 1 7 7 ALA HA H 1 4.201 . . 1 . . . . 7 ALA HA . 20114 1 34 . 1 1 7 7 ALA HB1 H 1 1.460 . . 1 . . . . 7 ALA HB . 20114 1 35 . 1 1 7 7 ALA HB2 H 1 1.460 . . 1 . . . . 7 ALA HB . 20114 1 36 . 1 1 7 7 ALA HB3 H 1 1.460 . . 1 . . . . 7 ALA HB . 20114 1 37 . 1 1 8 8 CYS H H 1 7.785 . . 1 . . . . 8 CYS HN . 20114 1 38 . 1 1 8 8 CYS HA H 1 4.398 . . 1 . . . . 8 CYS HA . 20114 1 39 . 1 1 8 8 CYS HB2 H 1 4.523 . . 2 . . . . 8 CYS HB2 . 20114 1 40 . 1 1 8 8 CYS HB3 H 1 3.358 . . 2 . . . . 8 CYS HB3 . 20114 1 41 . 1 1 9 9 ILE H H 1 8.309 . . 1 . . . . 9 ILE HN . 20114 1 42 . 1 1 9 9 ILE HA H 1 3.684 . . 1 . . . . 9 ILE HA . 20114 1 43 . 1 1 9 9 ILE HB H 1 1.989 . . 1 . . . . 9 ILE HB . 20114 1 44 . 1 1 9 9 ILE HG12 H 1 0.918 . . 2 . . . . 9 ILE HG12 . 20114 1 45 . 1 1 9 9 ILE HG13 H 1 1.002 . . 2 . . . . 9 ILE HG13 . 20114 1 46 . 1 1 9 9 ILE HG21 H 1 1.141 . . 1 . . . . 9 ILE HG2 . 20114 1 47 . 1 1 9 9 ILE HG22 H 1 1.141 . . 1 . . . . 9 ILE HG2 . 20114 1 48 . 1 1 9 9 ILE HG23 H 1 1.141 . . 1 . . . . 9 ILE HG2 . 20114 1 49 . 1 1 10 10 MET H H 1 7.775 . . 1 . . . . 10 MET HN . 20114 1 50 . 1 1 10 10 MET HA H 1 4.208 . . 1 . . . . 10 MET HA . 20114 1 51 . 1 1 10 10 MET HB2 H 1 2.157 . . . . . . . 10 MET HB . 20114 1 52 . 1 1 10 10 MET HB3 H 1 2.157 . . . . . . . 10 MET HB . 20114 1 53 . 1 1 10 10 MET HG2 H 1 2.673 . . . . . . . 10 MET HG . 20114 1 54 . 1 1 10 10 MET HG3 H 1 2.673 . . . . . . . 10 MET HG . 20114 1 55 . 1 1 11 11 ASN H H 1 7.383 . . 1 . . . . 11 ASN HN . 20114 1 56 . 1 1 11 11 ASN HA H 1 4.859 . . 1 . . . . 11 ASN HA . 20114 1 57 . 1 1 11 11 ASN HB2 H 1 2.847 . . 2 . . . . 11 ASN HB2 . 20114 1 58 . 1 1 11 11 ASN HB3 H 1 3.010 . . 2 . . . . 11 ASN HB3 . 20114 1 59 . 1 1 11 11 ASN HD21 H 1 7.006 . . 2 . . . . 11 ASN HD21 . 20114 1 60 . 1 1 11 11 ASN HD22 H 1 7.681 . . 2 . . . . 11 ASN HD22 . 20114 1 61 . 1 1 12 12 ASN H H 1 7.802 . . 1 . . . . 12 ASN HN . 20114 1 62 . 1 1 12 12 ASN HA H 1 5.318 . . 1 . . . . 12 ASN HA . 20114 1 63 . 1 1 12 12 ASN HB2 H 1 2.702 . . 2 . . . . 12 ASN HB2 . 20114 1 64 . 1 1 12 12 ASN HB3 H 1 2.804 . . 2 . . . . 12 ASN HB3 . 20114 1 65 . 1 1 12 12 ASN HD21 H 1 7.754 . . 2 . . . . 12 ASN HD21 . 20114 1 66 . 1 1 12 12 ASN HD22 H 1 7.262 . . 2 . . . . 12 ASN HD22 . 20114 1 67 . 1 1 13 13 PRO HA H 1 4.491 . . 1 . . . . 13 PRO HA . 20114 1 68 . 1 1 13 13 PRO HB2 H 1 2.407 . . 2 . . . . 13 PRO HB2 . 20114 1 69 . 1 1 13 13 PRO HB3 H 1 2.076 . . 2 . . . . 13 PRO HB3 . 20114 1 70 . 1 1 13 13 PRO HD2 H 1 3.783 . . 2 . . . . 13 PRO HD2 . 20114 1 71 . 1 1 13 13 PRO HD3 H 1 3.559 . . 2 . . . . 13 PRO HD3 . 20114 1 72 . 1 1 13 13 PRO HG2 H 1 2.141 . . . . . . . 13 PRO HG . 20114 1 73 . 1 1 13 13 PRO HG3 H 1 2.141 . . . . . . . 13 PRO HG . 20114 1 74 . 1 1 14 14 ASP H H 1 8.547 . . 1 . . . . 14 ASP HN . 20114 1 75 . 1 1 14 14 ASP HA H 1 4.588 . . 1 . . . . 14 ASP HA . 20114 1 76 . 1 1 14 14 ASP HB2 H 1 2.778 . . 2 . . . . 14 ASP HB2 . 20114 1 77 . 1 1 14 14 ASP HB3 H 1 2.772 . . 2 . . . . 14 ASP HB3 . 20114 1 78 . 1 1 15 15 TYR H H 1 7.903 . . 1 . . . . 15 TYR HN . 20114 1 79 . 1 1 15 15 TYR HA H 1 4.487 . . 1 . . . . 15 TYR HA . 20114 1 80 . 1 1 15 15 TYR HB2 H 1 3.117 . . 2 . . . . 15 TYR HB2 . 20114 1 81 . 1 1 15 15 TYR HB3 H 1 3.256 . . 2 . . . . 15 TYR HB3 . 20114 1 82 . 1 1 15 15 TYR HD1 H 1 7.175 . . 3 . . . . 15 TYR HD . 20114 1 83 . 1 1 15 15 TYR HD2 H 1 7.175 . . 3 . . . . 15 TYR HD . 20114 1 84 . 1 1 15 15 TYR HE1 H 1 6.886 . . 3 . . . . 15 TYR HE . 20114 1 85 . 1 1 15 15 TYR HE2 H 1 6.886 . . 3 . . . . 15 TYR HE . 20114 1 86 . 1 1 16 16 CYS H H 1 7.928 . . 1 . . . . 16 CYS HN . 20114 1 87 . 1 1 16 16 CYS HA H 1 4.828 . . 1 . . . . 16 CYS HA . 20114 1 88 . 1 1 16 16 CYS HB2 H 1 3.424 . . 2 . . . . 16 CYS HB2 . 20114 1 89 . 1 1 16 16 CYS HB3 H 1 2.804 . . 2 . . . . 16 CYS HB3 . 20114 1 stop_ save_