################################### # 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 11553 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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 'spectral resolution' _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 TOCSY' 1 $sample_1 isotropic 11553 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 11553 1 4 '2D 1H-13C HSQC aliphatic' 1 $sample_1 isotropic 11553 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 1 1 GLY HA2 H 1 3.836 0.01 . . . . . A 1 GLY HA2 . 11553 1 2 . 1 1 1 1 GLY HA3 H 1 3.755 0.01 . . . . . A 1 GLY HA3 . 11553 1 3 . 1 1 1 1 GLY CA C 13 43.69 0.1 . . . . . A 1 GLY CA . 11553 1 4 . 1 1 2 2 LEU HA H 1 3.909 0.01 . . . . . A 2 LEU HA . 11553 1 5 . 1 1 2 2 LEU HB2 H 1 1.614 0.01 . . . . . A 2 LEU HB2 . 11553 1 6 . 1 1 2 2 LEU HB3 H 1 1.51 0.01 . . . . . A 2 LEU HB3 . 11553 1 7 . 1 1 2 2 LEU HD11 H 1 0.857 0.01 . . . . . A 2 LEU HD11 . 11553 1 8 . 1 1 2 2 LEU HD12 H 1 0.857 0.01 . . . . . A 2 LEU HD12 . 11553 1 9 . 1 1 2 2 LEU HD13 H 1 0.857 0.01 . . . . . A 2 LEU HD13 . 11553 1 10 . 1 1 2 2 LEU HD21 H 1 0.792 0.01 . . . . . A 2 LEU HD21 . 11553 1 11 . 1 1 2 2 LEU HD22 H 1 0.792 0.01 . . . . . A 2 LEU HD22 . 11553 1 12 . 1 1 2 2 LEU HD23 H 1 0.792 0.01 . . . . . A 2 LEU HD23 . 11553 1 13 . 1 1 2 2 LEU CB C 13 42.529 0.1 . . . . . A 2 LEU CB . 11553 1 14 . 1 1 2 2 LEU CD1 C 13 24.381 0.1 . . . . . A 2 LEU CD1 . 11553 1 15 . 1 1 2 2 LEU CD2 C 13 24.621 0.1 . . . . . A 2 LEU CD2 . 11553 1 16 . 1 1 3 3 LEU H H 1 8.816 0.01 . . . . . A 3 LEU H . 11553 1 17 . 1 1 3 3 LEU HA H 1 3.872 0.01 . . . . . A 3 LEU HA . 11553 1 18 . 1 1 3 3 LEU HB2 H 1 1.622 0.01 . . . . . A 3 LEU HB2 . 11553 1 19 . 1 1 3 3 LEU HB3 H 1 1.525 0.01 . . . . . A 3 LEU HB3 . 11553 1 20 . 1 1 3 3 LEU HD11 H 1 0.832 0.01 . . . . . A 3 LEU HD11 . 11553 1 21 . 1 1 3 3 LEU HD12 H 1 0.832 0.01 . . . . . A 3 LEU HD12 . 11553 1 22 . 1 1 3 3 LEU HD13 H 1 0.832 0.01 . . . . . A 3 LEU HD13 . 11553 1 23 . 1 1 3 3 LEU HD21 H 1 0.779 0.01 . . . . . A 3 LEU HD21 . 11553 1 24 . 1 1 3 3 LEU HD22 H 1 0.779 0.01 . . . . . A 3 LEU HD22 . 11553 1 25 . 1 1 3 3 LEU HD23 H 1 0.779 0.01 . . . . . A 3 LEU HD23 . 11553 1 26 . 1 1 3 3 LEU CA C 13 58.553 0.1 . . . . . A 3 LEU CA . 11553 1 27 . 1 1 3 3 LEU CB C 13 40.641 0.1 . . . . . A 3 LEU CB . 11553 1 28 . 1 1 3 3 LEU CD1 C 13 24.496 0.1 . . . . . A 3 LEU CD1 . 11553 1 29 . 1 1 3 3 LEU CD2 C 13 24.394 0.1 . . . . . A 3 LEU CD2 . 11553 1 30 . 1 1 4 4 LYS H H 1 7.866 0.01 . . . . . A 4 LYS H . 11553 1 31 . 1 1 4 4 LYS HA H 1 3.794 0.01 . . . . . A 4 LYS HA . 11553 1 32 . 1 1 4 4 LYS HB2 H 1 1.735 0.01 . . . . . A 4 LYS HB2 . 11553 1 33 . 1 1 4 4 LYS HB3 H 1 1.735 0.01 . . . . . A 4 LYS HB3 . 11553 1 34 . 1 1 4 4 LYS HG2 H 1 1.395 0.01 . . . . . A 4 LYS HG2 . 11553 1 35 . 1 1 4 4 LYS HG3 H 1 1.294 0.01 . . . . . A 4 LYS HG3 . 11553 1 36 . 1 1 4 4 LYS HD2 H 1 1.559 0.01 . . . . . A 4 LYS HD2 . 11553 1 37 . 1 1 4 4 LYS HD3 H 1 1.559 0.01 . . . . . A 4 LYS HD3 . 11553 1 38 . 1 1 4 4 LYS HE2 H 1 2.844 0.01 . . . . . A 4 LYS HE2 . 11553 1 39 . 1 1 4 4 LYS HE3 H 1 2.844 0.01 . . . . . A 4 LYS HE3 . 11553 1 40 . 1 1 4 4 LYS CA C 13 59.587 0.1 . . . . . A 4 LYS CA . 11553 1 41 . 1 1 4 4 LYS CB C 13 32.386 0.1 . . . . . A 4 LYS CB . 11553 1 42 . 1 1 4 4 LYS CG C 13 25.416 0.1 . . . . . A 4 LYS CG . 11553 1 43 . 1 1 4 4 LYS CD C 13 29.39 0.1 . . . . . A 4 LYS CD . 11553 1 44 . 1 1 4 4 LYS CE C 13 41.954 0.1 . . . . . A 4 LYS CE . 11553 1 45 . 1 1 5 5 LYS H H 1 7.555 0.01 . . . . . A 5 LYS H . 11553 1 46 . 1 1 5 5 LYS HA H 1 4.096 0.01 . . . . . A 5 LYS HA . 11553 1 47 . 1 1 5 5 LYS HB2 H 1 1.974 0.01 . . . . . A 5 LYS HB2 . 11553 1 48 . 1 1 5 5 LYS HB3 H 1 1.78 0.01 . . . . . A 5 LYS HB3 . 11553 1 49 . 1 1 5 5 LYS HG2 H 1 1.375 0.01 . . . . . A 5 LYS HG2 . 11553 1 50 . 1 1 5 5 LYS HG3 H 1 1.375 0.01 . . . . . A 5 LYS HG3 . 11553 1 51 . 1 1 5 5 LYS HD2 H 1 1.442 0.01 . . . . . A 5 LYS HD2 . 11553 1 52 . 1 1 5 5 LYS HD3 H 1 1.532 0.01 . . . . . A 5 LYS HD3 . 11553 1 53 . 1 1 5 5 LYS HE2 H 1 2.742 0.01 . . . . . A 5 LYS HE2 . 11553 1 54 . 1 1 5 5 LYS HE3 H 1 2.742 0.01 . . . . . A 5 LYS HE3 . 11553 1 55 . 1 1 5 5 LYS CA C 13 59.215 0.1 . . . . . A 5 LYS CA . 11553 1 56 . 1 1 5 5 LYS CB C 13 32.547 0.1 . . . . . A 5 LYS CB . 11553 1 57 . 1 1 5 5 LYS CG C 13 25.401 0.1 . . . . . A 5 LYS CG . 11553 1 58 . 1 1 5 5 LYS CD C 13 29.142 0.1 . . . . . A 5 LYS CD . 11553 1 59 . 1 1 5 5 LYS CE C 13 42.015 0.1 . . . . . A 5 LYS CE . 11553 1 60 . 1 1 6 6 ILE H H 1 8.129 0.01 . . . . . A 6 ILE H . 11553 1 61 . 1 1 6 6 ILE HA H 1 3.646 0.01 . . . . . A 6 ILE HA . 11553 1 62 . 1 1 6 6 ILE HB H 1 1.905 0.01 . . . . . A 6 ILE HB . 11553 1 63 . 1 1 6 6 ILE HG12 H 1 1.001 0.01 . . . . . A 6 ILE HG12 . 11553 1 64 . 1 1 6 6 ILE HG13 H 1 1.001 0.01 . . . . . A 6 ILE HG13 . 11553 1 65 . 1 1 6 6 ILE HG21 H 1 0.786 0.01 . . . . . A 6 ILE HG21 . 11553 1 66 . 1 1 6 6 ILE HG22 H 1 0.786 0.01 . . . . . A 6 ILE HG22 . 11553 1 67 . 1 1 6 6 ILE HG23 H 1 0.786 0.01 . . . . . A 6 ILE HG23 . 11553 1 68 . 1 1 6 6 ILE HD11 H 1 0.699 0.01 . . . . . A 6 ILE HD11 . 11553 1 69 . 1 1 6 6 ILE HD12 H 1 0.699 0.01 . . . . . A 6 ILE HD12 . 11553 1 70 . 1 1 6 6 ILE HD13 H 1 0.699 0.01 . . . . . A 6 ILE HD13 . 11553 1 71 . 1 1 6 6 ILE CA C 13 64.961 0.1 . . . . . A 6 ILE CA . 11553 1 72 . 1 1 6 6 ILE CB C 13 37.65 0.1 . . . . . A 6 ILE CB . 11553 1 73 . 1 1 6 6 ILE CG1 C 13 29.208 0.1 . . . . . A 6 ILE CG1 . 11553 1 74 . 1 1 6 6 ILE CG2 C 13 17.675 0.1 . . . . . A 6 ILE CG2 . 11553 1 75 . 1 1 6 6 ILE CD1 C 13 13.347 0.1 . . . . . A 6 ILE CD1 . 11553 1 76 . 1 1 7 7 LYS H H 1 8.178 0.01 . . . . . A 7 LYS H . 11553 1 77 . 1 1 7 7 LYS HA H 1 3.707 0.01 . . . . . A 7 LYS HA . 11553 1 78 . 1 1 7 7 LYS HB2 H 1 1.807 0.01 . . . . . A 7 LYS HB2 . 11553 1 79 . 1 1 7 7 LYS HB3 H 1 1.769 0.01 . . . . . A 7 LYS HB3 . 11553 1 80 . 1 1 7 7 LYS HG2 H 1 1.492 0.01 . . . . . A 7 LYS HG2 . 11553 1 81 . 1 1 7 7 LYS HG3 H 1 1.256 0.01 . . . . . A 7 LYS HG3 . 11553 1 82 . 1 1 7 7 LYS HD2 H 1 1.554 0.01 . . . . . A 7 LYS HD2 . 11553 1 83 . 1 1 7 7 LYS HD3 H 1 1.554 0.01 . . . . . A 7 LYS HD3 . 11553 1 84 . 1 1 7 7 LYS HE2 H 1 2.755 0.01 . . . . . A 7 LYS HE2 . 11553 1 85 . 1 1 7 7 LYS CA C 13 60.207 0.1 . . . . . A 7 LYS CA . 11553 1 86 . 1 1 7 7 LYS CB C 13 32.258 0.1 . . . . . A 7 LYS CB . 11553 1 87 . 1 1 7 7 LYS CG C 13 25.637 0.1 . . . . . A 7 LYS CG . 11553 1 88 . 1 1 7 7 LYS CD C 13 29.391 0.1 . . . . . A 7 LYS CD . 11553 1 89 . 1 1 7 7 LYS CE C 13 41.861 0.1 . . . . . A 7 LYS CE . 11553 1 90 . 1 1 8 8 TRP H H 1 7.767 0.01 . . . . . A 8 TRP H . 11553 1 91 . 1 1 8 8 TRP HA H 1 4.091 0.01 . . . . . A 8 TRP HA . 11553 1 92 . 1 1 8 8 TRP HB2 H 1 3.468 0.01 . . . . . A 8 TRP HB2 . 11553 1 93 . 1 1 8 8 TRP HB3 H 1 3.263 0.01 . . . . . A 8 TRP HB3 . 11553 1 94 . 1 1 8 8 TRP HD1 H 1 7.184 0.01 . . . . . A 8 TRP HD1 . 11553 1 95 . 1 1 8 8 TRP HE1 H 1 10.258 0.01 . . . . . A 8 TRP HE1 . 11553 1 96 . 1 1 8 8 TRP HE3 H 1 7.479 0.01 . . . . . A 8 TRP HE3 . 11553 1 97 . 1 1 8 8 TRP HZ2 H 1 7.406 0.01 . . . . . A 8 TRP HZ2 . 11553 1 98 . 1 1 8 8 TRP HZ3 H 1 6.888 0.01 . . . . . A 8 TRP HZ3 . 11553 1 99 . 1 1 8 8 TRP HH2 H 1 7.089 0.01 . . . . . A 8 TRP HH2 . 11553 1 100 . 1 1 8 8 TRP CA C 13 60.703 0.1 . . . . . A 8 TRP CA . 11553 1 101 . 1 1 8 8 TRP CD1 C 13 127.39 0.1 . . . . . A 8 TRP CD1 . 11553 1 102 . 1 1 8 8 TRP CE3 C 13 120.547 0.1 . . . . . A 8 TRP CE3 . 11553 1 103 . 1 1 8 8 TRP CZ2 C 13 114.768 0.1 . . . . . A 8 TRP CZ2 . 11553 1 104 . 1 1 8 8 TRP CZ3 C 13 121.518 0.1 . . . . . A 8 TRP CZ3 . 11553 1 105 . 1 1 8 8 TRP CH2 C 13 124.291 0.1 . . . . . A 8 TRP CH2 . 11553 1 106 . 1 1 9 9 LEU H H 1 7.837 0.01 . . . . . A 9 LEU H . 11553 1 107 . 1 1 9 9 LEU HA H 1 3.381 0.01 . . . . . A 9 LEU HA . 11553 1 108 . 1 1 9 9 LEU HB2 H 1 1.785 0.01 . . . . . A 9 LEU HB2 . 11553 1 109 . 1 1 9 9 LEU HB3 H 1 1.524 0.01 . . . . . A 9 LEU HB3 . 11553 1 110 . 1 1 9 9 LEU HG H 1 1.741 0.01 . . . . . A 9 LEU HG . 11553 1 111 . 1 1 9 9 LEU HD11 H 1 0.798 0.01 . . . . . A 9 LEU HD11 . 11553 1 112 . 1 1 9 9 LEU HD12 H 1 0.798 0.01 . . . . . A 9 LEU HD12 . 11553 1 113 . 1 1 9 9 LEU HD13 H 1 0.798 0.01 . . . . . A 9 LEU HD13 . 11553 1 114 . 1 1 9 9 LEU CA C 13 57.437 0.1 . . . . . A 9 LEU CA . 11553 1 115 . 1 1 9 9 LEU CB C 13 42.675 0.1 . . . . . A 9 LEU CB . 11553 1 116 . 1 1 9 9 LEU CG C 13 26.718 0.1 . . . . . A 9 LEU CG . 11553 1 117 . 1 1 9 9 LEU CD1 C 13 25.083 0.1 . . . . . A 9 LEU CD1 . 11553 1 118 . 1 1 10 10 LEU H H 1 7.473 0.01 . . . . . A 10 LEU H . 11553 1 119 . 1 1 10 10 LEU HA H 1 3.909 0.01 . . . . . A 10 LEU HA . 11553 1 120 . 1 1 10 10 LEU HB2 H 1 1.603 0.01 . . . . . A 10 LEU HB2 . 11553 1 121 . 1 1 10 10 LEU HB3 H 1 1.427 0.01 . . . . . A 10 LEU HB3 . 11553 1 122 . 1 1 10 10 LEU HG H 1 1.703 0.01 . . . . . A 10 LEU HG . 11553 1 123 . 1 1 10 10 LEU HD11 H 1 0.717 0.01 . . . . . A 10 LEU HD11 . 11553 1 124 . 1 1 10 10 LEU HD12 H 1 0.717 0.01 . . . . . A 10 LEU HD12 . 11553 1 125 . 1 1 10 10 LEU HD13 H 1 0.717 0.01 . . . . . A 10 LEU HD13 . 11553 1 126 . 1 1 10 10 LEU HD21 H 1 0.679 0.01 . . . . . A 10 LEU HD21 . 11553 1 127 . 1 1 10 10 LEU HD22 H 1 0.679 0.01 . . . . . A 10 LEU HD22 . 11553 1 128 . 1 1 10 10 LEU HD23 H 1 0.679 0.01 . . . . . A 10 LEU HD23 . 11553 1 129 . 1 1 10 10 LEU CB C 13 42.51 0.1 . . . . . A 10 LEU CB . 11553 1 130 . 1 1 10 10 LEU CG C 13 26.801 0.1 . . . . . A 10 LEU CG . 11553 1 131 . 1 1 10 10 LEU CD1 C 13 25.988 0.1 . . . . . A 10 LEU CD1 . 11553 1 132 . 1 1 10 10 LEU CD2 C 13 23.003 0.1 . . . . . A 10 LEU CD2 . 11553 1 133 . 1 1 11 11 NH2 HN1 H 1 6.801 0.01 . . . . . A 11 NH2 HN1 . 11553 1 134 . 1 1 11 11 NH2 HN2 H 1 6.757 0.01 . . . . . A 11 NH2 HN2 . 11553 1 stop_ save_