################################### # 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 31119 _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 1D . . . 31119 1 2 '2D COSY' . . . 31119 1 3 '2D TOCSY' . . . 31119 1 4 '2D NOESY' . . . 31119 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 ACE H1 H 1 2.01 . . 1 . . . . A 775 ACE H1 . 31119 1 2 . 1 . 1 2 2 LEU H H 1 8.00 . . 1 . . . . A 776 LEU H . 31119 1 3 . 1 . 1 2 2 LEU HA H 1 4.16 . . 1 . . . . A 776 LEU HA . 31119 1 4 . 1 . 1 2 2 LEU HB2 H 1 1.55 . . . . . . . A 776 LEU HB2 . 31119 1 5 . 1 . 1 2 2 LEU HB3 H 1 1.55 . . . . . . . A 776 LEU HB3 . 31119 1 6 . 1 . 1 2 2 LEU HG H 1 1.55 . . 1 . . . . A 776 LEU HG . 31119 1 7 . 1 . 1 2 2 LEU HD11 H 1 0.86 . . . . . . . A 776 LEU HD11 . 31119 1 8 . 1 . 1 2 2 LEU HD12 H 1 0.86 . . . . . . . A 776 LEU HD12 . 31119 1 9 . 1 . 1 2 2 LEU HD13 H 1 0.86 . . . . . . . A 776 LEU HD13 . 31119 1 10 . 1 . 1 2 2 LEU HD21 H 1 0.86 . . . . . . . A 776 LEU HD21 . 31119 1 11 . 1 . 1 2 2 LEU HD22 H 1 0.86 . . . . . . . A 776 LEU HD22 . 31119 1 12 . 1 . 1 2 2 LEU HD23 H 1 0.86 . . . . . . . A 776 LEU HD23 . 31119 1 13 . 1 . 1 3 3 ASP H H 1 8.07 . . 1 . . . . A 777 ASP H . 31119 1 14 . 1 . 1 3 3 ASP HA H 1 4.51 . . 1 . . . . A 777 ASP HA . 31119 1 15 . 1 . 1 3 3 ASP HB2 H 1 2.86 . . . . . . . A 777 ASP HB2 . 31119 1 16 . 1 . 1 3 3 ASP HB3 H 1 2.86 . . . . . . . A 777 ASP HB3 . 31119 1 17 . 1 . 1 4 4 ALA H H 1 8.05 . . 1 . . . . A 778 ALA H . 31119 1 18 . 1 . 1 4 4 ALA HA H 1 4.00 . . 1 . . . . A 778 ALA HA . 31119 1 19 . 1 . 1 4 4 ALA HB1 H 1 1.42 . . 1 . . . . A 778 ALA HB1 . 31119 1 20 . 1 . 1 4 4 ALA HB2 H 1 1.42 . . 1 . . . . A 778 ALA HB2 . 31119 1 21 . 1 . 1 4 4 ALA HB3 H 1 1.42 . . 1 . . . . A 778 ALA HB3 . 31119 1 22 . 1 . 1 5 5 ALA H H 1 7.94 . . 1 . . . . A 779 ALA H . 31119 1 23 . 1 . 1 5 5 ALA HA H 1 4.10 . . 1 . . . . A 779 ALA HA . 31119 1 24 . 1 . 1 5 5 ALA HB1 H 1 1.43 . . 1 . . . . A 779 ALA HB1 . 31119 1 25 . 1 . 1 5 5 ALA HB2 H 1 1.43 . . 1 . . . . A 779 ALA HB2 . 31119 1 26 . 1 . 1 5 5 ALA HB3 H 1 1.43 . . 1 . . . . A 779 ALA HB3 . 31119 1 27 . 1 . 1 6 6 LEU H H 1 7.78 . . 1 . . . . A 780 LEU H . 31119 1 28 . 1 . 1 6 6 LEU HA H 1 4.10 . . 1 . . . . A 780 LEU HA . 31119 1 29 . 1 . 1 6 6 LEU HB2 H 1 1.73 . . . . . . . A 780 LEU HB2 . 31119 1 30 . 1 . 1 6 6 LEU HB3 H 1 1.73 . . . . . . . A 780 LEU HB3 . 31119 1 31 . 1 . 1 6 6 LEU HG H 1 1.58 . . 1 . . . . A 780 LEU HG . 31119 1 32 . 1 . 1 6 6 LEU HD11 H 1 0.88 . . . . . . . A 780 LEU HD11 . 31119 1 33 . 1 . 1 6 6 LEU HD12 H 1 0.88 . . . . . . . A 780 LEU HD12 . 31119 1 34 . 1 . 1 6 6 LEU HD13 H 1 0.88 . . . . . . . A 780 LEU HD13 . 31119 1 35 . 1 . 1 6 6 LEU HD21 H 1 0.88 . . . . . . . A 780 LEU HD21 . 31119 1 36 . 1 . 1 6 6 LEU HD22 H 1 0.88 . . . . . . . A 780 LEU HD22 . 31119 1 37 . 1 . 1 6 6 LEU HD23 H 1 0.88 . . . . . . . A 780 LEU HD23 . 31119 1 38 . 1 . 1 7 7 LEU H H 1 7.75 . . 1 . . . . A 781 LEU H . 31119 1 39 . 1 . 1 7 7 LEU HA H 1 4.03 . . 1 . . . . A 781 LEU HA . 31119 1 40 . 1 . 1 7 7 LEU HB2 H 1 1.69 . . . . . . . A 781 LEU HB2 . 31119 1 41 . 1 . 1 7 7 LEU HB3 H 1 1.69 . . . . . . . A 781 LEU HB3 . 31119 1 42 . 1 . 1 7 7 LEU HG H 1 1.53 . . 1 . . . . A 781 LEU HG . 31119 1 43 . 1 . 1 7 7 LEU HD11 H 1 0.83 . . . . . . . A 781 LEU HD11 . 31119 1 44 . 1 . 1 7 7 LEU HD12 H 1 0.83 . . . . . . . A 781 LEU HD12 . 31119 1 45 . 1 . 1 7 7 LEU HD13 H 1 0.83 . . . . . . . A 781 LEU HD13 . 31119 1 46 . 1 . 1 7 7 LEU HD21 H 1 0.83 . . . . . . . A 781 LEU HD21 . 31119 1 47 . 1 . 1 7 7 LEU HD22 H 1 0.83 . . . . . . . A 781 LEU HD22 . 31119 1 48 . 1 . 1 7 7 LEU HD23 H 1 0.83 . . . . . . . A 781 LEU HD23 . 31119 1 49 . 1 . 1 8 8 ALA H H 1 7.83 . . 1 . . . . A 782 ALA H . 31119 1 50 . 1 . 1 8 8 ALA HA H 1 4.03 . . 1 . . . . A 782 ALA HA . 31119 1 51 . 1 . 1 8 8 ALA HB1 H 1 1.43 . . 1 . . . . A 782 ALA HB1 . 31119 1 52 . 1 . 1 8 8 ALA HB2 H 1 1.43 . . 1 . . . . A 782 ALA HB2 . 31119 1 53 . 1 . 1 8 8 ALA HB3 H 1 1.43 . . 1 . . . . A 782 ALA HB3 . 31119 1 54 . 1 . 1 9 9 ALA H H 1 7.77 . . 1 . . . . A 783 ALA H . 31119 1 55 . 1 . 1 9 9 ALA HA H 1 4.05 . . 1 . . . . A 783 ALA HA . 31119 1 56 . 1 . 1 9 9 ALA HB1 H 1 1.40 . . 1 . . . . A 783 ALA HB1 . 31119 1 57 . 1 . 1 9 9 ALA HB2 H 1 1.40 . . 1 . . . . A 783 ALA HB2 . 31119 1 58 . 1 . 1 9 9 ALA HB3 H 1 1.40 . . 1 . . . . A 783 ALA HB3 . 31119 1 59 . 1 . 1 10 10 ALA H H 1 7.96 . . 1 . . . . A 784 ALA H . 31119 1 60 . 1 . 1 10 10 ALA HA H 1 3.90 . . 1 . . . . A 784 ALA HA . 31119 1 61 . 1 . 1 10 10 ALA HB1 H 1 1.38 . . 1 . . . . A 784 ALA HB1 . 31119 1 62 . 1 . 1 10 10 ALA HB2 H 1 1.38 . . 1 . . . . A 784 ALA HB2 . 31119 1 63 . 1 . 1 10 10 ALA HB3 H 1 1.38 . . 1 . . . . A 784 ALA HB3 . 31119 1 64 . 1 . 1 11 11 LYS H H 1 7.76 . . 1 . . . . A 785 LYS H . 31119 1 65 . 1 . 1 11 11 LYS HA H 1 4.03 . . 1 . . . . A 785 LYS HA . 31119 1 66 . 1 . 1 11 11 LYS HB2 H 1 1.77 . . . . . . . A 785 LYS HB2 . 31119 1 67 . 1 . 1 11 11 LYS HB3 H 1 1.77 . . . . . . . A 785 LYS HB3 . 31119 1 68 . 1 . 1 11 11 LYS HG2 H 1 1.37 . . . . . . . A 785 LYS HG2 . 31119 1 69 . 1 . 1 11 11 LYS HG3 H 1 1.45 . . . . . . . A 785 LYS HG3 . 31119 1 70 . 1 . 1 11 11 LYS HD2 H 1 1.60 . . . . . . . A 785 LYS HD2 . 31119 1 71 . 1 . 1 11 11 LYS HD3 H 1 1.60 . . . . . . . A 785 LYS HD3 . 31119 1 72 . 1 . 1 11 11 LYS HE2 H 1 2.90 . . . . . . . A 785 LYS HE2 . 31119 1 73 . 1 . 1 11 11 LYS HE3 H 1 2.90 . . . . . . . A 785 LYS HE3 . 31119 1 74 . 1 . 1 11 11 LYS HZ1 H 1 7.50 . . 1 . . . . A 785 LYS HZ1 . 31119 1 75 . 1 . 1 11 11 LYS HZ2 H 1 7.50 . . 1 . . . . A 785 LYS HZ2 . 31119 1 76 . 1 . 1 11 11 LYS HZ3 H 1 7.50 . . 1 . . . . A 785 LYS HZ3 . 31119 1 77 . 1 . 1 12 12 ALA H H 1 7.67 . . 1 . . . . A 786 ALA H . 31119 1 78 . 1 . 1 12 12 ALA HA H 1 4.14 . . 1 . . . . A 786 ALA HA . 31119 1 79 . 1 . 1 12 12 ALA HB1 H 1 1.25 . . 1 . . . . A 786 ALA HB1 . 31119 1 80 . 1 . 1 12 12 ALA HB2 H 1 1.25 . . 1 . . . . A 786 ALA HB2 . 31119 1 81 . 1 . 1 12 12 ALA HB3 H 1 1.25 . . 1 . . . . A 786 ALA HB3 . 31119 1 82 . 1 . 1 13 13 TRP H H 1 7.76 . . 1 . . . . A 787 TRP H . 31119 1 83 . 1 . 1 13 13 TRP HA H 1 4.59 . . 1 . . . . A 787 TRP HA . 31119 1 84 . 1 . 1 13 13 TRP HB2 H 1 3.22 . . . . . . . A 787 TRP HB2 . 31119 1 85 . 1 . 1 13 13 TRP HB3 H 1 3.32 . . . . . . . A 787 TRP HB3 . 31119 1 86 . 1 . 1 13 13 TRP HD1 H 1 7.17 . . 1 . . . . A 787 TRP HD1 . 31119 1 87 . 1 . 1 13 13 TRP HE1 H 1 9.84 . . 1 . . . . A 787 TRP HE1 . 31119 1 88 . 1 . 1 13 13 TRP HE3 H 1 7.61 . . 1 . . . . A 787 TRP HE3 . 31119 1 89 . 1 . 1 13 13 TRP HZ2 H 1 7.40 . . 1 . . . . A 787 TRP HZ2 . 31119 1 90 . 1 . 1 13 13 TRP HZ3 H 1 7.07 . . 1 . . . . A 787 TRP HZ3 . 31119 1 91 . 1 . 1 13 13 TRP HH2 H 1 7.15 . . 1 . . . . A 787 TRP HH2 . 31119 1 92 . 1 . 1 14 14 NH2 HN1 H 1 6.92 . . 1 . . . . A 788 NH2 HN1 . 31119 1 93 . 1 . 1 14 14 NH2 HN2 H 1 7.20 . . 1 . . . . A 788 NH2 HN2 . 31119 1 stop_ save_