################################### # 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 34907 _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' . . . 34907 1 2 '2D TOCSY' . . . 34907 1 3 '2D COSY' . . . 34907 1 4 '2D 1H-13 HSQC' . . . 34907 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 A1H5T CA C 13 42.2 0.00 . 1 . . . . A 1 A1H5T CA . 34907 1 2 . 1 . 1 1 1 A1H5T CB C 13 68.0 0.00 . 1 . . . . A 1 A1H5T CB . 34907 1 3 . 1 . 1 1 1 A1H5T HA1 H 1 2.86 0.00 . 2 . . . . A 1 A1H5T HA1 . 34907 1 4 . 1 . 1 1 1 A1H5T HA2 H 1 2.76 0.00 . 2 . . . . A 1 A1H5T HA2 . 34907 1 5 . 1 . 1 1 1 A1H5T HB H 1 4.35 0.00 . 1 . . . . A 1 A1H5T HB . 34907 1 6 . 1 . 1 2 2 DLE H H 1 9.37 0.00 . 1 . . . . A 2 DLE H . 34907 1 7 . 1 . 1 2 2 DLE CA C 13 56.0 0.00 . 1 . . . . A 2 DLE CA . 34907 1 8 . 1 . 1 2 2 DLE CB C 13 39.1 0.00 . 1 . . . . A 2 DLE CB . 34907 1 9 . 1 . 1 2 2 DLE CD1 C 13 22.5 0.00 . 2 . . . . A 2 DLE CD1 . 34907 1 10 . 1 . 1 2 2 DLE CG C 13 24.5 0.00 . 1 . . . . A 2 DLE CG . 34907 1 11 . 1 . 1 2 2 DLE HA H 1 3.93 0.00 . 1 . . . . A 2 DLE HA . 34907 1 12 . 1 . 1 2 2 DLE HB2 H 1 1.80 0.00 . 2 . . . . A 2 DLE HB2 . 34907 1 13 . 1 . 1 2 2 DLE HB3 H 1 1.67 0.00 . 2 . . . . A 2 DLE HB3 . 34907 1 14 . 1 . 1 2 2 DLE HD11 H 1 1.02 0.00 . 2 . . . . A 2 DLE HD11 . 34907 1 15 . 1 . 1 2 2 DLE HD12 H 1 1.02 0.00 . 2 . . . . A 2 DLE HD12 . 34907 1 16 . 1 . 1 2 2 DLE HD13 H 1 1.02 0.00 . 2 . . . . A 2 DLE HD13 . 34907 1 17 . 1 . 1 2 2 DLE HG H 1 1.87 0.00 . 1 . . . . A 2 DLE HG . 34907 1 18 . 1 . 1 3 3 DAS H H 1 8.94 0.00 . 1 . . . . A 3 DAS H . 34907 1 19 . 1 . 1 3 3 DAS CA C 13 53.6 0.00 . 1 . . . . A 3 DAS CA . 34907 1 20 . 1 . 1 3 3 DAS CB C 13 36.8 0.00 . 1 . . . . A 3 DAS CB . 34907 1 21 . 1 . 1 3 3 DAS HA H 1 4.31 0.00 . 1 . . . . A 3 DAS HA . 34907 1 22 . 1 . 1 3 3 DAS HB2 H 1 2.72 0.00 . 2 . . . . A 3 DAS HB2 . 34907 1 23 . 1 . 1 3 3 DAS HB3 H 1 2.66 0.00 . 2 . . . . A 3 DAS HB3 . 34907 1 24 . 1 . 1 4 4 2TL H H 1 7.62 0.00 . 1 . . . . A 4 2TL H . 34907 1 25 . 1 . 1 4 4 2TL CA C 13 59.8 0.00 . 1 . . . . A 4 2TL CA . 34907 1 26 . 1 . 1 4 4 2TL CB C 13 69.3 0.00 . 1 . . . . A 4 2TL CB . 34907 1 27 . 1 . 1 4 4 2TL CG2 C 13 17.3 0.00 . 1 . . . . A 4 2TL CG2 . 34907 1 28 . 1 . 1 4 4 2TL HA H 1 4.40 0.00 . 1 . . . . A 4 2TL HA . 34907 1 29 . 1 . 1 4 4 2TL HB H 1 5.71 0.00 . 1 . . . . A 4 2TL HB . 34907 1 30 . 1 . 1 4 4 2TL HG21 H 1 1.40 0.00 . 1 . . . . A 4 2TL HG21 . 34907 1 31 . 1 . 1 4 4 2TL HG22 H 1 1.40 0.00 . 1 . . . . A 4 2TL HG22 . 34907 1 32 . 1 . 1 4 4 2TL HG23 H 1 1.40 0.00 . 1 . . . . A 4 2TL HG23 . 34907 1 33 . 1 . 1 5 5 28J H22 H 1 1.86 0.00 . 1 . . . . A 5 28J H22 . 34907 1 34 . 1 . 1 5 5 28J H23 H 1 1.02 0.00 . 1 . . . . A 5 28J H23 . 34907 1 35 . 1 . 1 5 5 28J H24 H 1 1.02 0.00 . 1 . . . . A 5 28J H24 . 34907 1 36 . 1 . 1 5 5 28J H25 H 1 1.02 0.00 . 1 . . . . A 5 28J H25 . 34907 1 37 . 1 . 1 5 5 28J H26 H 1 1.58 0.00 . 1 . . . . A 5 28J H26 . 34907 1 38 . 1 . 1 5 5 28J H27 H 1 1.21 0.00 . 1 . . . . A 5 28J H27 . 34907 1 39 . 1 . 1 5 5 28J H28 H 1 0.90 0.00 . 1 . . . . A 5 28J H28 . 34907 1 40 . 1 . 1 5 5 28J H29 H 1 0.90 0.00 . 1 . . . . A 5 28J H29 . 34907 1 41 . 1 . 1 5 5 28J H30 H 1 0.90 0.00 . 1 . . . . A 5 28J H30 . 34907 1 42 . 1 . 1 5 5 28J CA C 13 62.8 0.00 . 1 . . . . A 5 28J CA . 34907 1 43 . 1 . 1 5 5 28J CB C 13 36.0 0.00 . 1 . . . . A 5 28J CB . 34907 1 44 . 1 . 1 5 5 28J CD1 C 13 10.5 0.00 . 1 . . . . A 5 28J CD1 . 34907 1 45 . 1 . 1 5 5 28J CG1 C 13 25.1 0.00 . 1 . . . . A 5 28J CG1 . 34907 1 46 . 1 . 1 5 5 28J CG2 C 13 15.8 0.00 . 1 . . . . A 5 28J CG2 . 34907 1 47 . 1 . 1 5 5 28J HA H 1 3.70 0.00 . 1 . . . . A 5 28J HA . 34907 1 48 . 1 . 1 6 6 LEU H H 1 8.61 0.00 . 1 . . . . A 6 LEU H . 34907 1 49 . 1 . 1 6 6 LEU HA H 1 4.00 0.00 . 1 . . . . A 6 LEU HA . 34907 1 50 . 1 . 1 6 6 LEU HB2 H 1 2.02 0.00 . 2 . . . . A 6 LEU HB2 . 34907 1 51 . 1 . 1 6 6 LEU HB3 H 1 1.85 0.00 . 2 . . . . A 6 LEU HB3 . 34907 1 52 . 1 . 1 6 6 LEU HG H 1 1.72 0.00 . 1 . . . . A 6 LEU HG . 34907 1 53 . 1 . 1 6 6 LEU CA C 13 53.4 0.00 . 1 . . . . A 6 LEU CA . 34907 1 54 . 1 . 1 6 6 LEU CB C 13 38.0 0.00 . 1 . . . . A 6 LEU CB . 34907 1 55 . 1 . 1 6 6 LEU CG C 13 24.7 0.00 . 1 . . . . A 6 LEU CG . 34907 1 56 . 1 . 1 7 7 DGN H H 1 7.41 0.00 . 1 . . . . A 7 DGN H . 34907 1 57 . 1 . 1 7 7 DGN CA C 13 55.2 0.00 . 1 . . . . A 7 DGN CA . 34907 1 58 . 1 . 1 7 7 DGN CB C 13 26.2 0.00 . 1 . . . . A 7 DGN CB . 34907 1 59 . 1 . 1 7 7 DGN CG C 13 31.8 0.00 . 1 . . . . A 7 DGN CG . 34907 1 60 . 1 . 1 7 7 DGN HA H 1 4.19 0.00 . 1 . . . . A 7 DGN HA . 34907 1 61 . 1 . 1 7 7 DGN HB2 H 1 2.35 0.00 . 2 . . . . A 7 DGN HB2 . 34907 1 62 . 1 . 1 7 7 DGN HB3 H 1 2.35 0.00 . 2 . . . . A 7 DGN HB3 . 34907 1 63 . 1 . 1 7 7 DGN HE21 H 1 7.60 0.00 . 2 . . . . A 7 DGN HE21 . 34907 1 64 . 1 . 1 7 7 DGN HE22 H 1 7.00 0.00 . 2 . . . . A 7 DGN HE22 . 34907 1 65 . 1 . 1 7 7 DGN HG2 H 1 2.76 0.00 . 2 . . . . A 7 DGN HG2 . 34907 1 66 . 1 . 1 7 7 DGN HG3 H 1 2.59 0.00 . 2 . . . . A 7 DGN HG3 . 34907 1 67 . 1 . 1 8 8 LEU H H 1 7.92 0.00 . 1 . . . . A 8 LEU H . 34907 1 68 . 1 . 1 8 8 LEU HA H 1 4.19 0.00 . 1 . . . . A 8 LEU HA . 34907 1 69 . 1 . 1 8 8 LEU HB2 H 1 1.94 0.00 . 2 . . . . A 8 LEU HB2 . 34907 1 70 . 1 . 1 8 8 LEU HB3 H 1 1.53 0.00 . 2 . . . . A 8 LEU HB3 . 34907 1 71 . 1 . 1 8 8 LEU HG H 1 1.88 0.00 . 1 . . . . A 8 LEU HG . 34907 1 72 . 1 . 1 8 8 LEU CA C 13 54.2 0.00 . 1 . . . . A 8 LEU CA . 34907 1 73 . 1 . 1 8 8 LEU CB C 13 41.0 0.00 . 1 . . . . A 8 LEU CB . 34907 1 74 . 1 . 1 8 8 LEU CG C 13 23.7 0.00 . 1 . . . . A 8 LEU CG . 34907 1 75 . 1 . 1 9 9 DSN H H 1 8.49 0.00 . 1 . . . . A 9 DSN H . 34907 1 76 . 1 . 1 9 9 DSN CA C 13 57.5 0.00 . 1 . . . . A 9 DSN CA . 34907 1 77 . 1 . 1 9 9 DSN CB C 13 61.2 0.00 . 1 . . . . A 9 DSN CB . 34907 1 78 . 1 . 1 9 9 DSN HA H 1 4.31 0.00 . 1 . . . . A 9 DSN HA . 34907 1 79 . 1 . 1 9 9 DSN HB2 H 1 3.98 0.00 . 2 . . . . A 9 DSN HB2 . 34907 1 80 . 1 . 1 9 9 DSN HB3 H 1 3.97 0.00 . 2 . . . . A 9 DSN HB3 . 34907 1 81 . 1 . 1 10 10 LEU H H 1 8.35 0.00 . 1 . . . . A 10 LEU H . 34907 1 82 . 1 . 1 10 10 LEU HA H 1 4.25 0.00 . 1 . . . . A 10 LEU HA . 34907 1 83 . 1 . 1 10 10 LEU HB2 H 1 1.83 0.00 . 2 . . . . A 10 LEU HB2 . 34907 1 84 . 1 . 1 10 10 LEU HB3 H 1 1.73 0.00 . 2 . . . . A 10 LEU HB3 . 34907 1 85 . 1 . 1 10 10 LEU HG H 1 1.74 0.00 . 1 . . . . A 10 LEU HG . 34907 1 86 . 1 . 1 10 10 LEU HD11 H 1 0.92 0.00 . 2 . . . . A 10 LEU HD11 . 34907 1 87 . 1 . 1 10 10 LEU HD12 H 1 0.92 0.00 . 2 . . . . A 10 LEU HD12 . 34907 1 88 . 1 . 1 10 10 LEU HD13 H 1 0.92 0.00 . 2 . . . . A 10 LEU HD13 . 34907 1 89 . 1 . 1 10 10 LEU CA C 13 53.3 0.00 . 1 . . . . A 10 LEU CA . 34907 1 90 . 1 . 1 10 10 LEU CB C 13 39.5 0.00 . 1 . . . . A 10 LEU CB . 34907 1 91 . 1 . 1 10 10 LEU CG C 13 24.3 0.00 . 1 . . . . A 10 LEU CG . 34907 1 92 . 1 . 1 10 10 LEU CD1 C 13 20.2 0.00 . 2 . . . . A 10 LEU CD1 . 34907 1 93 . 1 . 1 11 11 DGN H H 1 7.96 0.00 . 1 . . . . A 11 DGN H . 34907 1 94 . 1 . 1 11 11 DGN CA C 13 52.4 0.00 . 1 . . . . A 11 DGN CA . 34907 1 95 . 1 . 1 11 11 DGN CB C 13 27.2 0.00 . 1 . . . . A 11 DGN CB . 34907 1 96 . 1 . 1 11 11 DGN CG C 13 31.2 0.00 . 1 . . . . A 11 DGN CG . 34907 1 97 . 1 . 1 11 11 DGN HA H 1 4.47 0.00 . 1 . . . . A 11 DGN HA . 34907 1 98 . 1 . 1 11 11 DGN HB2 H 1 2.26 0.00 . 2 . . . . A 11 DGN HB2 . 34907 1 99 . 1 . 1 11 11 DGN HB3 H 1 1.76 0.00 . 2 . . . . A 11 DGN HB3 . 34907 1 100 . 1 . 1 11 11 DGN HE21 H 1 7.51 0.00 . 2 . . . . A 11 DGN HE21 . 34907 1 101 . 1 . 1 11 11 DGN HE22 H 1 6.83 0.00 . 2 . . . . A 11 DGN HE22 . 34907 1 102 . 1 . 1 11 11 DGN HG2 H 1 2.27 0.00 . 2 . . . . A 11 DGN HG2 . 34907 1 103 . 1 . 1 11 11 DGN HG3 H 1 2.27 0.00 . 2 . . . . A 11 DGN HG3 . 34907 1 104 . 1 . 1 12 12 ILE H H 1 6.73 0.00 . 1 . . . . A 12 ILE H . 34907 1 105 . 1 . 1 12 12 ILE HA H 1 4.34 0.00 . 1 . . . . A 12 ILE HA . 34907 1 106 . 1 . 1 12 12 ILE HB H 1 1.66 0.00 . 1 . . . . A 12 ILE HB . 34907 1 107 . 1 . 1 12 12 ILE HG12 H 1 1.50 0.00 . 1 . . . . A 12 ILE HG12 . 34907 1 108 . 1 . 1 12 12 ILE HG13 H 1 1.13 0.00 . 1 . . . . A 12 ILE HG13 . 34907 1 109 . 1 . 1 12 12 ILE HG21 H 1 0.98 0.00 . 1 . . . . A 12 ILE HG21 . 34907 1 110 . 1 . 1 12 12 ILE HG22 H 1 0.98 0.00 . 1 . . . . A 12 ILE HG22 . 34907 1 111 . 1 . 1 12 12 ILE HG23 H 1 0.98 0.00 . 1 . . . . A 12 ILE HG23 . 34907 1 112 . 1 . 1 12 12 ILE HD11 H 1 0.88 0.00 . 1 . . . . A 12 ILE HD11 . 34907 1 113 . 1 . 1 12 12 ILE HD12 H 1 0.88 0.00 . 1 . . . . A 12 ILE HD12 . 34907 1 114 . 1 . 1 12 12 ILE HD13 H 1 0.88 0.00 . 1 . . . . A 12 ILE HD13 . 34907 1 115 . 1 . 1 12 12 ILE CA C 13 57.0 0.00 . 1 . . . . A 12 ILE CA . 34907 1 116 . 1 . 1 12 12 ILE CB C 13 37.5 0.00 . 1 . . . . A 12 ILE CB . 34907 1 117 . 1 . 1 12 12 ILE CG1 C 13 24.5 0.00 . 1 . . . . A 12 ILE CG1 . 34907 1 118 . 1 . 1 12 12 ILE CG2 C 13 15.1 0.00 . 1 . . . . A 12 ILE CG2 . 34907 1 119 . 1 . 1 12 12 ILE CD1 C 13 11.0 0.00 . 1 . . . . A 12 ILE CD1 . 34907 1 120 . 1 . 1 13 13 GLU H H 1 8.97 0.00 . 1 . . . . A 13 GLU H . 34907 1 121 . 1 . 1 13 13 GLU HA H 1 4.32 0.00 . 1 . . . . A 13 GLU HA . 34907 1 122 . 1 . 1 13 13 GLU HB2 H 1 2.16 0.00 . 2 . . . . A 13 GLU HB2 . 34907 1 123 . 1 . 1 13 13 GLU HB3 H 1 2.00 0.00 . 2 . . . . A 13 GLU HB3 . 34907 1 124 . 1 . 1 13 13 GLU HG2 H 1 2.33 0.00 . 2 . . . . A 13 GLU HG2 . 34907 1 125 . 1 . 1 13 13 GLU HG3 H 1 2.30 0.00 . 2 . . . . A 13 GLU HG3 . 34907 1 126 . 1 . 1 13 13 GLU CA C 13 52.6 0.00 . 1 . . . . A 13 GLU CA . 34907 1 127 . 1 . 1 13 13 GLU CB C 13 27.1 0.00 . 1 . . . . A 13 GLU CB . 34907 1 128 . 1 . 1 13 13 GLU CG C 13 33.8 0.00 . 1 . . . . A 13 GLU CG . 34907 1 stop_ save_