################################### # 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 34645 _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 1H-1H NOESY' . . . 34645 1 2 '2D 1H-1H TOCSY' . . . 34645 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 GLU HA H 1 3.826 0.002 . . . . . . A 1 GLU HA . 34645 1 2 . 1 . 1 1 1 GLU HB2 H 1 1.883 0.000 . . . . . . A 1 GLU HB2 . 34645 1 3 . 1 . 1 1 1 GLU HB3 H 1 1.883 0.000 . . . . . . A 1 GLU HB3 . 34645 1 4 . 1 . 1 1 1 GLU HG2 H 1 2.185 0.000 . . . . . . A 1 GLU HG2 . 34645 1 5 . 1 . 1 1 1 GLU HG3 H 1 2.206 0.000 . . . . . . A 1 GLU HG3 . 34645 1 6 . 1 . 1 2 2 ASP H H 1 8.660 0.005 . . . . . . A 2 ASP H . 34645 1 7 . 1 . 1 2 2 ASP HA H 1 4.771 0.002 . . . . . . A 2 ASP HA . 34645 1 8 . 1 . 1 2 2 ASP HB2 H 1 2.649 0.017 . . . . . . A 2 ASP HB2 . 34645 1 9 . 1 . 1 2 2 ASP HB3 H 1 2.635 0.006 . . . . . . A 2 ASP HB3 . 34645 1 10 . 1 . 1 3 3 PRO HA H 1 4.180 0.004 . . . . . . A 3 PRO HA . 34645 1 11 . 1 . 1 3 3 PRO HB2 H 1 2.182 0.004 . . . . . . A 3 PRO HB2 . 34645 1 12 . 1 . 1 3 3 PRO HB3 H 1 1.686 0.002 . . . . . . A 3 PRO HB3 . 34645 1 13 . 1 . 1 3 3 PRO HG2 H 1 1.825 0.003 . . . . . . A 3 PRO HG2 . 34645 1 14 . 1 . 1 3 3 PRO HG3 H 1 1.825 0.003 . . . . . . A 3 PRO HG3 . 34645 1 15 . 1 . 1 3 3 PRO HD2 H 1 3.589 0.003 . . . . . . A 3 PRO HD2 . 34645 1 16 . 1 . 1 3 3 PRO HD3 H 1 3.689 0.003 . . . . . . A 3 PRO HD3 . 34645 1 17 . 1 . 1 4 4 ALA H H 1 7.978 0.003 . . . . . . A 4 ALA H . 34645 1 18 . 1 . 1 4 4 ALA HA H 1 3.836 0.004 . . . . . . A 4 ALA HA . 34645 1 19 . 1 . 1 4 4 ALA HB1 H 1 1.175 0.002 . . . . . . A 4 ALA HB1 . 34645 1 20 . 1 . 1 4 4 ALA HB2 H 1 1.175 0.002 . . . . . . A 4 ALA HB2 . 34645 1 21 . 1 . 1 4 4 ALA HB3 H 1 1.175 0.002 . . . . . . A 4 ALA HB3 . 34645 1 22 . 1 . 1 5 5 VAL H H 1 7.271 0.002 . . . . . . A 5 VAL H . 34645 1 23 . 1 . 1 5 5 VAL HA H 1 3.407 0.002 . . . . . . A 5 VAL HA . 34645 1 24 . 1 . 1 5 5 VAL HB H 1 1.903 0.002 . . . . . . A 5 VAL HB . 34645 1 25 . 1 . 1 5 5 VAL HG11 H 1 0.779 0.003 . . . . . . A 5 VAL HG11 . 34645 1 26 . 1 . 1 5 5 VAL HG12 H 1 0.779 0.003 . . . . . . A 5 VAL HG12 . 34645 1 27 . 1 . 1 5 5 VAL HG13 H 1 0.779 0.003 . . . . . . A 5 VAL HG13 . 34645 1 28 . 1 . 1 5 5 VAL HG21 H 1 0.723 0.003 . . . . . . A 5 VAL HG21 . 34645 1 29 . 1 . 1 5 5 VAL HG22 H 1 0.723 0.003 . . . . . . A 5 VAL HG22 . 34645 1 30 . 1 . 1 5 5 VAL HG23 H 1 0.723 0.003 . . . . . . A 5 VAL HG23 . 34645 1 31 . 1 . 1 6 6 ASP H H 1 7.522 0.001 . . . . . . A 6 ASP H . 34645 1 32 . 1 . 1 6 6 ASP HA H 1 4.137 0.002 . . . . . . A 6 ASP HA . 34645 1 33 . 1 . 1 6 6 ASP HB2 H 1 2.556 0.001 . . . . . . A 6 ASP HB2 . 34645 1 34 . 1 . 1 6 6 ASP HB3 H 1 2.556 0.001 . . . . . . A 6 ASP HB3 . 34645 1 35 . 1 . 1 7 7 LEU H H 1 7.519 0.002 . . . . . . A 7 LEU H . 34645 1 36 . 1 . 1 7 7 LEU HA H 1 3.902 0.001 . . . . . . A 7 LEU HA . 34645 1 37 . 1 . 1 7 7 LEU HB2 H 1 1.591 0.001 . . . . . . A 7 LEU HB2 . 34645 1 38 . 1 . 1 7 7 LEU HB3 H 1 1.418 0.001 . . . . . . A 7 LEU HB3 . 34645 1 39 . 1 . 1 7 7 LEU HG H 1 1.512 0.001 . . . . . . A 7 LEU HG . 34645 1 40 . 1 . 1 7 7 LEU HD11 H 1 0.656 0.001 . . . . . . A 7 LEU HD11 . 34645 1 41 . 1 . 1 7 7 LEU HD12 H 1 0.656 0.001 . . . . . . A 7 LEU HD12 . 34645 1 42 . 1 . 1 7 7 LEU HD13 H 1 0.656 0.001 . . . . . . A 7 LEU HD13 . 34645 1 43 . 1 . 1 7 7 LEU HD21 H 1 0.718 0.002 . . . . . . A 7 LEU HD21 . 34645 1 44 . 1 . 1 7 7 LEU HD22 H 1 0.718 0.002 . . . . . . A 7 LEU HD22 . 34645 1 45 . 1 . 1 7 7 LEU HD23 H 1 0.718 0.002 . . . . . . A 7 LEU HD23 . 34645 1 46 . 1 . 1 8 8 LEU H H 1 7.458 0.003 . . . . . . A 8 LEU H . 34645 1 47 . 1 . 1 8 8 LEU HA H 1 3.901 0.002 . . . . . . A 8 LEU HA . 34645 1 48 . 1 . 1 8 8 LEU HB2 H 1 1.571 0.002 . . . . . . A 8 LEU HB2 . 34645 1 49 . 1 . 1 8 8 LEU HB3 H 1 1.571 0.002 . . . . . . A 8 LEU HB3 . 34645 1 50 . 1 . 1 8 8 LEU HG H 1 1.444 0.003 . . . . . . A 8 LEU HG . 34645 1 51 . 1 . 1 8 8 LEU HD11 H 1 0.675 0.001 . . . . . . A 8 LEU HD11 . 34645 1 52 . 1 . 1 8 8 LEU HD12 H 1 0.675 0.001 . . . . . . A 8 LEU HD12 . 34645 1 53 . 1 . 1 8 8 LEU HD13 H 1 0.675 0.001 . . . . . . A 8 LEU HD13 . 34645 1 54 . 1 . 1 8 8 LEU HD21 H 1 0.630 0.000 . . . . . . A 8 LEU HD21 . 34645 1 55 . 1 . 1 8 8 LEU HD22 H 1 0.630 0.000 . . . . . . A 8 LEU HD22 . 34645 1 56 . 1 . 1 8 8 LEU HD23 H 1 0.630 0.000 . . . . . . A 8 LEU HD23 . 34645 1 57 . 1 . 1 9 9 LYS H H 1 7.817 0.003 . . . . . . A 9 LYS H . 34645 1 58 . 1 . 1 9 9 LYS HA H 1 3.711 0.002 . . . . . . A 9 LYS HA . 34645 1 59 . 1 . 1 9 9 LYS HB2 H 1 1.623 0.004 . . . . . . A 9 LYS HB2 . 34645 1 60 . 1 . 1 9 9 LYS HB3 H 1 1.623 0.004 . . . . . . A 9 LYS HB3 . 34645 1 61 . 1 . 1 9 9 LYS HG2 H 1 1.323 0.003 . . . . . . A 9 LYS HG2 . 34645 1 62 . 1 . 1 9 9 LYS HG3 H 1 1.173 0.007 . . . . . . A 9 LYS HG3 . 34645 1 63 . 1 . 1 9 9 LYS HD2 H 1 1.433 0.004 . . . . . . A 9 LYS HD2 . 34645 1 64 . 1 . 1 9 9 LYS HD3 H 1 1.433 0.004 . . . . . . A 9 LYS HD3 . 34645 1 65 . 1 . 1 9 9 LYS HE2 H 1 2.681 0.002 . . . . . . A 9 LYS HE2 . 34645 1 66 . 1 . 1 9 9 LYS HE3 H 1 2.681 0.002 . . . . . . A 9 LYS HE3 . 34645 1 67 . 1 . 1 10 10 ASN H H 1 7.578 0.002 . . . . . . A 10 ASN H . 34645 1 68 . 1 . 1 10 10 ASN HA H 1 4.223 0.003 . . . . . . A 10 ASN HA . 34645 1 69 . 1 . 1 10 10 ASN HB2 H 1 2.378 0.004 . . . . . . A 10 ASN HB2 . 34645 1 70 . 1 . 1 10 10 ASN HB3 H 1 2.474 0.006 . . . . . . A 10 ASN HB3 . 34645 1 71 . 1 . 1 11 11 TYR H H 1 7.560 0.002 . . . . . . A 11 TYR H . 34645 1 72 . 1 . 1 11 11 TYR HA H 1 4.167 0.002 . . . . . . A 11 TYR HA . 34645 1 73 . 1 . 1 11 11 TYR HB2 H 1 2.712 0.004 . . . . . . A 11 TYR HB2 . 34645 1 74 . 1 . 1 11 11 TYR HB3 H 1 2.884 0.003 . . . . . . A 11 TYR HB3 . 34645 1 75 . 1 . 1 11 11 TYR HD1 H 1 6.863 0.002 . . . . . . A 11 TYR HD1 . 34645 1 76 . 1 . 1 11 11 TYR HD2 H 1 6.863 0.002 . . . . . . A 11 TYR HD2 . 34645 1 77 . 1 . 1 11 11 TYR HE1 H 1 6.527 0.003 . . . . . . A 11 TYR HE1 . 34645 1 78 . 1 . 1 11 11 TYR HE2 H 1 6.527 0.003 . . . . . . A 11 TYR HE2 . 34645 1 79 . 1 . 1 12 12 MET H H 1 7.428 0.001 . . . . . . A 12 MET H . 34645 1 80 . 1 . 1 12 12 MET HA H 1 4.171 0.002 . . . . . . A 12 MET HA . 34645 1 81 . 1 . 1 12 12 MET HB2 H 1 1.785 0.001 . . . . . . A 12 MET HB2 . 34645 1 82 . 1 . 1 12 12 MET HB3 H 1 1.912 0.001 . . . . . . A 12 MET HB3 . 34645 1 83 . 1 . 1 12 12 MET HG2 H 1 2.385 0.001 . . . . . . A 12 MET HG2 . 34645 1 84 . 1 . 1 12 12 MET HG3 H 1 2.322 0.001 . . . . . . A 12 MET HG3 . 34645 1 85 . 1 . 1 13 13 GLN H H 1 7.364 0.001 . . . . . . A 13 GLN H . 34645 1 86 . 1 . 1 13 13 GLN HA H 1 3.970 0.002 . . . . . . A 13 GLN HA . 34645 1 87 . 1 . 1 13 13 GLN HB2 H 1 1.764 0.002 . . . . . . A 13 GLN HB2 . 34645 1 88 . 1 . 1 13 13 GLN HB3 H 1 1.896 0.003 . . . . . . A 13 GLN HB3 . 34645 1 89 . 1 . 1 13 13 GLN HG2 H 1 2.092 0.002 . . . . . . A 13 GLN HG2 . 34645 1 90 . 1 . 1 13 13 GLN HG3 H 1 2.092 0.002 . . . . . . A 13 GLN HG3 . 34645 1 stop_ save_