################################### # 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 34902 _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 NOESY' . . . 34902 1 2 '2D 1H-1H TOCSY' . . . 34902 1 3 '2D 1H-1H COSY' . . . 34902 1 4 '2D 1H-13C HSQC' . . . 34902 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 6NA CA C 13 35.0 0.00 . 1 . . . . A 1 6NA CA . 34902 1 2 . 1 . 1 1 1 6NA HAC1 H 1 2.40 0.00 . 2 . . . . A 1 6NA HAC1 . 34902 1 3 . 1 . 1 1 1 6NA HAC2 H 1 2.27 0.00 . 2 . . . . A 1 6NA HAC2 . 34902 1 4 . 1 . 1 2 2 LEU H H 1 8.95 0.00 . 1 . . . . A 2 LEU H . 34902 1 5 . 1 . 1 2 2 LEU HA H 1 3.89 0.00 . 1 . . . . A 2 LEU HA . 34902 1 6 . 1 . 1 2 2 LEU HB2 H 1 1.80 0.00 . 2 . . . . A 2 LEU HB2 . 34902 1 7 . 1 . 1 2 2 LEU HB3 H 1 1.59 0.00 . 2 . . . . A 2 LEU HB3 . 34902 1 8 . 1 . 1 2 2 LEU HG H 1 1.59 0.00 . 1 . . . . A 2 LEU HG . 34902 1 9 . 1 . 1 2 2 LEU HD11 H 1 0.86 0.00 . 2 . . . . A 2 LEU HD11 . 34902 1 10 . 1 . 1 2 2 LEU HD12 H 1 0.86 0.00 . 2 . . . . A 2 LEU HD12 . 34902 1 11 . 1 . 1 2 2 LEU HD13 H 1 0.86 0.00 . 2 . . . . A 2 LEU HD13 . 34902 1 12 . 1 . 1 2 2 LEU HD21 H 1 0.85 0.00 . 2 . . . . A 2 LEU HD21 . 34902 1 13 . 1 . 1 2 2 LEU HD22 H 1 0.85 0.00 . 2 . . . . A 2 LEU HD22 . 34902 1 14 . 1 . 1 2 2 LEU HD23 H 1 0.85 0.00 . 2 . . . . A 2 LEU HD23 . 34902 1 15 . 1 . 1 2 2 LEU CA C 13 52.2 0.00 . 1 . . . . A 2 LEU CA . 34902 1 16 . 1 . 1 2 2 LEU CB C 13 37.4 0.00 . 1 . . . . A 2 LEU CB . 34902 1 17 . 1 . 1 2 2 LEU CG C 13 24.2 0.00 . 1 . . . . A 2 LEU CG . 34902 1 18 . 1 . 1 2 2 LEU CD1 C 13 20.9 0.00 . 2 . . . . A 2 LEU CD1 . 34902 1 19 . 1 . 1 2 2 LEU CD2 C 13 22.3 0.00 . 2 . . . . A 2 LEU CD2 . 34902 1 20 . 1 . 1 3 3 DGL H H 1 8.82 0.00 . 1 . . . . A 3 DGL H . 34902 1 21 . 1 . 1 3 3 DGL CA C 13 56.9 0.00 . 1 . . . . A 3 DGL CA . 34902 1 22 . 1 . 1 3 3 DGL CB C 13 26.2 0.00 . 1 . . . . A 3 DGL CB . 34902 1 23 . 1 . 1 3 3 DGL CG C 13 33.5 0.00 . 1 . . . . A 3 DGL CG . 34902 1 24 . 1 . 1 3 3 DGL HA H 1 4.00 0.00 . 1 . . . . A 3 DGL HA . 34902 1 25 . 1 . 1 3 3 DGL HB2 H 1 1.97 0.00 . 2 . . . . A 3 DGL HB2 . 34902 1 26 . 1 . 1 3 3 DGL HB3 H 1 1.97 0.00 . 2 . . . . A 3 DGL HB3 . 34902 1 27 . 1 . 1 3 3 DGL HG2 H 1 2.28 0.00 . 2 . . . . A 3 DGL HG2 . 34902 1 28 . 1 . 1 3 3 DGL HG3 H 1 2.21 0.00 . 2 . . . . A 3 DGL HG3 . 34902 1 29 . 1 . 1 4 4 DLE H H 1 7.88 0.00 . 1 . . . . A 4 DLE H . 34902 1 30 . 1 . 1 4 4 DLE CA C 13 55.2 0.00 . 1 . . . . A 4 DLE CA . 34902 1 31 . 1 . 1 4 4 DLE CB C 13 38.8 0.00 . 1 . . . . A 4 DLE CB . 34902 1 32 . 1 . 1 4 4 DLE CD1 C 13 22.4 0.00 . 2 . . . . A 4 DLE CD1 . 34902 1 33 . 1 . 1 4 4 DLE CD2 C 13 23.6 0.00 . 2 . . . . A 4 DLE CD2 . 34902 1 34 . 1 . 1 4 4 DLE CG C 13 24.6 0.00 . 1 . . . . A 4 DLE CG . 34902 1 35 . 1 . 1 4 4 DLE HA H 1 4.02 0.00 . 1 . . . . A 4 DLE HA . 34902 1 36 . 1 . 1 4 4 DLE HB2 H 1 1.72 0.00 . 2 . . . . A 4 DLE HB2 . 34902 1 37 . 1 . 1 4 4 DLE HB3 H 1 1.71 0.00 . 2 . . . . A 4 DLE HB3 . 34902 1 38 . 1 . 1 4 4 DLE HD11 H 1 0.89 0.00 . 2 . . . . A 4 DLE HD11 . 34902 1 39 . 1 . 1 4 4 DLE HD12 H 1 0.89 0.00 . 2 . . . . A 4 DLE HD12 . 34902 1 40 . 1 . 1 4 4 DLE HD13 H 1 0.89 0.00 . 2 . . . . A 4 DLE HD13 . 34902 1 41 . 1 . 1 4 4 DLE HD21 H 1 0.85 0.00 . 2 . . . . A 4 DLE HD21 . 34902 1 42 . 1 . 1 4 4 DLE HD22 H 1 0.85 0.00 . 2 . . . . A 4 DLE HD22 . 34902 1 43 . 1 . 1 4 4 DLE HD23 H 1 0.85 0.00 . 2 . . . . A 4 DLE HD23 . 34902 1 44 . 1 . 1 4 4 DLE HG H 1 1.54 0.00 . 1 . . . . A 4 DLE HG . 34902 1 45 . 1 . 1 5 5 LEU H H 1 8.86 0.00 . 1 . . . . A 5 LEU H . 34902 1 46 . 1 . 1 5 5 LEU HA H 1 3.64 0.00 . 1 . . . . A 5 LEU HA . 34902 1 47 . 1 . 1 5 5 LEU HB2 H 1 1.81 0.00 . 2 . . . . A 5 LEU HB2 . 34902 1 48 . 1 . 1 5 5 LEU HB3 H 1 1.54 0.00 . 2 . . . . A 5 LEU HB3 . 34902 1 49 . 1 . 1 5 5 LEU HG H 1 1.81 0.00 . 1 . . . . A 5 LEU HG . 34902 1 50 . 1 . 1 5 5 LEU HD11 H 1 0.82 0.00 . 2 . . . . A 5 LEU HD11 . 34902 1 51 . 1 . 1 5 5 LEU HD12 H 1 0.82 0.00 . 2 . . . . A 5 LEU HD12 . 34902 1 52 . 1 . 1 5 5 LEU HD13 H 1 0.82 0.00 . 2 . . . . A 5 LEU HD13 . 34902 1 53 . 1 . 1 5 5 LEU HD21 H 1 0.79 0.00 . 2 . . . . A 5 LEU HD21 . 34902 1 54 . 1 . 1 5 5 LEU HD22 H 1 0.79 0.00 . 2 . . . . A 5 LEU HD22 . 34902 1 55 . 1 . 1 5 5 LEU HD23 H 1 0.79 0.00 . 2 . . . . A 5 LEU HD23 . 34902 1 56 . 1 . 1 5 5 LEU CA C 13 51.8 0.00 . 1 . . . . A 5 LEU CA . 34902 1 57 . 1 . 1 5 5 LEU CB C 13 36.6 0.00 . 1 . . . . A 5 LEU CB . 34902 1 58 . 1 . 1 5 5 LEU CG C 13 24.5 0.00 . 1 . . . . A 5 LEU CG . 34902 1 59 . 1 . 1 5 5 LEU CD1 C 13 23.0 0.00 . 2 . . . . A 5 LEU CD1 . 34902 1 60 . 1 . 1 5 5 LEU CD2 C 13 21.0 0.00 . 2 . . . . A 5 LEU CD2 . 34902 1 61 . 1 . 1 6 6 DGN H H 1 8.43 0.00 . 1 . . . . A 6 DGN H . 34902 1 62 . 1 . 1 6 6 DGN CA C 13 56.6 0.00 . 1 . . . . A 6 DGN CA . 34902 1 63 . 1 . 1 6 6 DGN CB C 13 26.1 0.00 . 1 . . . . A 6 DGN CB . 34902 1 64 . 1 . 1 6 6 DGN CG C 13 31.5 0.00 . 1 . . . . A 6 DGN CG . 34902 1 65 . 1 . 1 6 6 DGN HA H 1 3.85 0.00 . 1 . . . . A 6 DGN HA . 34902 1 66 . 1 . 1 6 6 DGN HB2 H 1 2.08 0.00 . 2 . . . . A 6 DGN HB2 . 34902 1 67 . 1 . 1 6 6 DGN HB3 H 1 2.08 0.00 . 2 . . . . A 6 DGN HB3 . 34902 1 68 . 1 . 1 6 6 DGN HE21 H 1 7.39 0.00 . 2 . . . . A 6 DGN HE21 . 34902 1 69 . 1 . 1 6 6 DGN HE22 H 1 6.71 0.00 . 2 . . . . A 6 DGN HE22 . 34902 1 70 . 1 . 1 6 6 DGN HG2 H 1 2.40 0.00 . 2 . . . . A 6 DGN HG2 . 34902 1 71 . 1 . 1 6 6 DGN HG3 H 1 2.31 0.00 . 2 . . . . A 6 DGN HG3 . 34902 1 72 . 1 . 1 7 7 DSN H H 1 7.88 0.00 . 1 . . . . A 7 DSN H . 34902 1 73 . 1 . 1 7 7 DSN CA C 13 58.2 0.00 . 1 . . . . A 7 DSN CA . 34902 1 74 . 1 . 1 7 7 DSN CB C 13 60.4 0.00 . 1 . . . . A 7 DSN CB . 34902 1 75 . 1 . 1 7 7 DSN HA H 1 4.37 0.00 . 1 . . . . A 7 DSN HA . 34902 1 76 . 1 . 1 7 7 DSN HB2 H 1 3.94 0.00 . 2 . . . . A 7 DSN HB2 . 34902 1 77 . 1 . 1 7 7 DSN HB3 H 1 3.92 0.00 . 2 . . . . A 7 DSN HB3 . 34902 1 78 . 1 . 1 8 8 DVA H H 1 8.12 0.00 . 1 . . . . A 8 DVA H . 34902 1 79 . 1 . 1 8 8 DVA CA C 13 64.3 0.00 . 1 . . . . A 8 DVA CA . 34902 1 80 . 1 . 1 8 8 DVA CB C 13 28.6 0.00 . 1 . . . . A 8 DVA CB . 34902 1 81 . 1 . 1 8 8 DVA CG1 C 13 20.8 0.00 . 2 . . . . A 8 DVA CG1 . 34902 1 82 . 1 . 1 8 8 DVA CG2 C 13 19.1 0.00 . 2 . . . . A 8 DVA CG2 . 34902 1 83 . 1 . 1 8 8 DVA HA H 1 3.55 0.00 . 1 . . . . A 8 DVA HA . 34902 1 84 . 1 . 1 8 8 DVA HB H 1 2.32 0.00 . 1 . . . . A 8 DVA HB . 34902 1 85 . 1 . 1 8 8 DVA HG11 H 1 1.00 0.00 . 2 . . . . A 8 DVA HG11 . 34902 1 86 . 1 . 1 8 8 DVA HG12 H 1 1.00 0.00 . 2 . . . . A 8 DVA HG12 . 34902 1 87 . 1 . 1 8 8 DVA HG13 H 1 1.00 0.00 . 2 . . . . A 8 DVA HG13 . 34902 1 88 . 1 . 1 8 8 DVA HG21 H 1 0.92 0.00 . 2 . . . . A 8 DVA HG21 . 34902 1 89 . 1 . 1 8 8 DVA HG22 H 1 0.92 0.00 . 2 . . . . A 8 DVA HG22 . 34902 1 90 . 1 . 1 8 8 DVA HG23 H 1 0.92 0.00 . 2 . . . . A 8 DVA HG23 . 34902 1 91 . 1 . 1 9 9 DLE H H 1 7.85 0.00 . 1 . . . . A 9 DLE H . 34902 1 92 . 1 . 1 9 9 DLE CA C 13 54.6 0.00 . 1 . . . . A 9 DLE CA . 34902 1 93 . 1 . 1 9 9 DLE CB C 13 38.6 0.00 . 1 . . . . A 9 DLE CB . 34902 1 94 . 1 . 1 9 9 DLE CD1 C 13 20.9 0.00 . 2 . . . . A 9 DLE CD1 . 34902 1 95 . 1 . 1 9 9 DLE CD2 C 13 22.3 0.00 . 2 . . . . A 9 DLE CD2 . 34902 1 96 . 1 . 1 9 9 DLE CG C 13 24.5 0.00 . 1 . . . . A 9 DLE CG . 34902 1 97 . 1 . 1 9 9 DLE HA H 1 4.04 0.00 . 1 . . . . A 9 DLE HA . 34902 1 98 . 1 . 1 9 9 DLE HB2 H 1 1.82 0.00 . 2 . . . . A 9 DLE HB2 . 34902 1 99 . 1 . 1 9 9 DLE HB3 H 1 1.62 0.00 . 2 . . . . A 9 DLE HB3 . 34902 1 100 . 1 . 1 9 9 DLE HD11 H 1 0.86 0.00 . 2 . . . . A 9 DLE HD11 . 34902 1 101 . 1 . 1 9 9 DLE HD12 H 1 0.86 0.00 . 2 . . . . A 9 DLE HD12 . 34902 1 102 . 1 . 1 9 9 DLE HD13 H 1 0.86 0.00 . 2 . . . . A 9 DLE HD13 . 34902 1 103 . 1 . 1 9 9 DLE HD21 H 1 0.85 0.00 . 2 . . . . A 9 DLE HD21 . 34902 1 104 . 1 . 1 9 9 DLE HD22 H 1 0.85 0.00 . 2 . . . . A 9 DLE HD22 . 34902 1 105 . 1 . 1 9 9 DLE HD23 H 1 0.85 0.00 . 2 . . . . A 9 DLE HD23 . 34902 1 106 . 1 . 1 9 9 DLE HG H 1 1.82 0.00 . 1 . . . . A 9 DLE HG . 34902 1 107 . 1 . 1 10 10 DSN H H 1 7.46 0.00 . 1 . . . . A 10 DSN H . 34902 1 108 . 1 . 1 10 10 DSN CA C 13 51.7 0.00 . 1 . . . . A 10 DSN CA . 34902 1 109 . 1 . 1 10 10 DSN CB C 13 66.4 0.00 . 1 . . . . A 10 DSN CB . 34902 1 110 . 1 . 1 10 10 DSN HA H 1 4.96 0.00 . 1 . . . . A 10 DSN HA . 34902 1 111 . 1 . 1 10 10 DSN HB2 H 1 4.88 0.00 . 2 . . . . A 10 DSN HB2 . 34902 1 112 . 1 . 1 10 10 DSN HB3 H 1 4.19 0.00 . 2 . . . . A 10 DSN HB3 . 34902 1 113 . 1 . 1 11 11 LEU H H 1 8.17 0.00 . 1 . . . . A 11 LEU H . 34902 1 114 . 1 . 1 11 11 LEU HA H 1 4.19 0.00 . 1 . . . . A 11 LEU HA . 34902 1 115 . 1 . 1 11 11 LEU HB2 H 1 2.07 0.00 . 2 . . . . A 11 LEU HB2 . 34902 1 116 . 1 . 1 11 11 LEU HB3 H 1 1.48 0.00 . 2 . . . . A 11 LEU HB3 . 34902 1 117 . 1 . 1 11 11 LEU HG H 1 1.79 0.00 . 1 . . . . A 11 LEU HG . 34902 1 118 . 1 . 1 11 11 LEU HD11 H 1 0.90 0.00 . 2 . . . . A 11 LEU HD11 . 34902 1 119 . 1 . 1 11 11 LEU HD12 H 1 0.90 0.00 . 2 . . . . A 11 LEU HD12 . 34902 1 120 . 1 . 1 11 11 LEU HD13 H 1 0.90 0.00 . 2 . . . . A 11 LEU HD13 . 34902 1 121 . 1 . 1 11 11 LEU HD21 H 1 0.84 0.00 . 2 . . . . A 11 LEU HD21 . 34902 1 122 . 1 . 1 11 11 LEU HD22 H 1 0.84 0.00 . 2 . . . . A 11 LEU HD22 . 34902 1 123 . 1 . 1 11 11 LEU HD23 H 1 0.84 0.00 . 2 . . . . A 11 LEU HD23 . 34902 1 124 . 1 . 1 11 11 LEU CA C 13 54.5 0.00 . 1 . . . . A 11 LEU CA . 34902 1 125 . 1 . 1 11 11 LEU CB C 13 39.8 0.00 . 1 . . . . A 11 LEU CB . 34902 1 126 . 1 . 1 11 11 LEU CG C 13 24.5 0.00 . 1 . . . . A 11 LEU CG . 34902 1 127 . 1 . 1 11 11 LEU CD1 C 13 22.9 0.00 . 2 . . . . A 11 LEU CD1 . 34902 1 128 . 1 . 1 11 11 LEU CD2 C 13 20.8 0.00 . 2 . . . . A 11 LEU CD2 . 34902 1 129 . 1 . 1 12 12 VAL H H 1 7.44 0.00 . 1 . . . . A 12 VAL H . 34902 1 130 . 1 . 1 12 12 VAL HA H 1 3.55 0.00 . 1 . . . . A 12 VAL HA . 34902 1 131 . 1 . 1 12 12 VAL HB H 1 1.89 0.00 . 1 . . . . A 12 VAL HB . 34902 1 132 . 1 . 1 12 12 VAL HG11 H 1 0.86 0.00 . 2 . . . . A 12 VAL HG11 . 34902 1 133 . 1 . 1 12 12 VAL HG12 H 1 0.86 0.00 . 2 . . . . A 12 VAL HG12 . 34902 1 134 . 1 . 1 12 12 VAL HG13 H 1 0.86 0.00 . 2 . . . . A 12 VAL HG13 . 34902 1 135 . 1 . 1 12 12 VAL HG21 H 1 0.81 0.00 . 2 . . . . A 12 VAL HG21 . 34902 1 136 . 1 . 1 12 12 VAL HG22 H 1 0.81 0.00 . 2 . . . . A 12 VAL HG22 . 34902 1 137 . 1 . 1 12 12 VAL HG23 H 1 0.81 0.00 . 2 . . . . A 12 VAL HG23 . 34902 1 138 . 1 . 1 12 12 VAL CA C 13 61.9 0.00 . 1 . . . . A 12 VAL CA . 34902 1 139 . 1 . 1 12 12 VAL CB C 13 28.7 0.00 . 1 . . . . A 12 VAL CB . 34902 1 140 . 1 . 1 12 12 VAL CG1 C 13 18.6 0.00 . 2 . . . . A 12 VAL CG1 . 34902 1 141 . 1 . 1 12 12 VAL CG2 C 13 18.9 0.00 . 2 . . . . A 12 VAL CG2 . 34902 1 142 . 1 . 1 13 13 SER H H 1 8.63 0.00 . 1 . . . . A 13 SER H . 34902 1 143 . 1 . 1 13 13 SER HA H 1 4.72 0.00 . 1 . . . . A 13 SER HA . 34902 1 144 . 1 . 1 13 13 SER HB2 H 1 4.01 0.00 . 2 . . . . A 13 SER HB2 . 34902 1 145 . 1 . 1 13 13 SER HB3 H 1 3.68 0.00 . 2 . . . . A 13 SER HB3 . 34902 1 146 . 1 . 1 13 13 SER CB C 13 62.0 0.00 . 1 . . . . A 13 SER CB . 34902 1 stop_ save_