################################### # 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 34060 _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 $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 COSY' . . . 34060 1 2 '2D 1H-1H TOCSY' . . . 34060 1 3 '2D 1H-1H NOESY' . . . 34060 1 4 '2D 1H-13C HSQC aliphatic' . . . 34060 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.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 2.034 0.003 . 1 . . . . A 1 ACE H1 . 34060 1 2 . 1 1 1 1 ACE H2 H 1 2.034 0.003 . 1 . . . . A 1 ACE H2 . 34060 1 3 . 1 1 1 1 ACE H3 H 1 2.034 0.003 . 1 . . . . A 1 ACE H3 . 34060 1 4 . 1 1 1 1 ACE CH3 C 13 25.411 0.000 . 1 . . . . A 1 ACE CH3 . 34060 1 5 . 1 1 2 2 AIB H H 1 9.046 0.004 . 1 . . . . A 2 AIB H . 34060 1 6 . 1 1 2 2 AIB CB1 C 13 26.098 0.000 . 1 . . . . A 2 AIB CB1 . 34060 1 7 . 1 1 2 2 AIB CB2 C 13 28.883 0.000 . 1 . . . . A 2 AIB CB2 . 34060 1 8 . 1 1 2 2 AIB HB11 H 1 1.406 0.007 . 1 . . . . A 2 AIB HB11 . 34060 1 9 . 1 1 2 2 AIB HB12 H 1 1.406 0.007 . 1 . . . . A 2 AIB HB12 . 34060 1 10 . 1 1 2 2 AIB HB13 H 1 1.406 0.007 . 1 . . . . A 2 AIB HB13 . 34060 1 11 . 1 1 2 2 AIB HB21 H 1 1.434 0.005 . 1 . . . . A 2 AIB HB21 . 34060 1 12 . 1 1 2 2 AIB HB22 H 1 1.434 0.005 . 1 . . . . A 2 AIB HB22 . 34060 1 13 . 1 1 2 2 AIB HB23 H 1 1.434 0.005 . 1 . . . . A 2 AIB HB23 . 34060 1 14 . 1 1 3 3 ASN H H 1 8.668 0.003 . 1 . . . . A 3 ASN H . 34060 1 15 . 1 1 3 3 ASN HA H 1 4.306 0.005 . 1 . . . . A 3 ASN HA . 34060 1 16 . 1 1 3 3 ASN HB2 H 1 2.791 0.003 . 2 . . . . A 3 ASN HB2 . 34060 1 17 . 1 1 3 3 ASN HB3 H 1 2.791 0.003 . 2 . . . . A 3 ASN HB3 . 34060 1 18 . 1 1 3 3 ASN HD21 H 1 6.880 0.003 . 2 . . . . A 3 ASN HD21 . 34060 1 19 . 1 1 3 3 ASN HD22 H 1 7.675 0.003 . 2 . . . . A 3 ASN HD22 . 34060 1 20 . 1 1 3 3 ASN CA C 13 55.654 0.000 . 1 . . . . A 3 ASN CA . 34060 1 21 . 1 1 3 3 ASN CB C 13 37.963 0.000 . 1 . . . . A 3 ASN CB . 34060 1 22 . 1 1 4 4 ILE H H 1 7.917 0.003 . 1 . . . . A 4 ILE H . 34060 1 23 . 1 1 4 4 ILE HA H 1 3.968 0.003 . 1 . . . . A 4 ILE HA . 34060 1 24 . 1 1 4 4 ILE HB H 1 2.060 0.004 . 1 . . . . A 4 ILE HB . 34060 1 25 . 1 1 4 4 ILE HG12 H 1 1.262 0.005 . 2 . . . . A 4 ILE HG12 . 34060 1 26 . 1 1 4 4 ILE HG13 H 1 1.573 0.003 . 2 . . . . A 4 ILE HG13 . 34060 1 27 . 1 1 4 4 ILE HG21 H 1 0.913 0.002 . 1 . . . . A 4 ILE HG21 . 34060 1 28 . 1 1 4 4 ILE HG22 H 1 0.913 0.002 . 1 . . . . A 4 ILE HG22 . 34060 1 29 . 1 1 4 4 ILE HG23 H 1 0.913 0.002 . 1 . . . . A 4 ILE HG23 . 34060 1 30 . 1 1 4 4 ILE HD11 H 1 0.894 0.005 . 1 . . . . A 4 ILE HD11 . 34060 1 31 . 1 1 4 4 ILE HD12 H 1 0.894 0.005 . 1 . . . . A 4 ILE HD12 . 34060 1 32 . 1 1 4 4 ILE HD13 H 1 0.894 0.005 . 1 . . . . A 4 ILE HD13 . 34060 1 33 . 1 1 4 4 ILE CA C 13 62.837 0.000 . 1 . . . . A 4 ILE CA . 34060 1 34 . 1 1 4 4 ILE CB C 13 38.277 0.000 . 1 . . . . A 4 ILE CB . 34060 1 35 . 1 1 4 4 ILE CG1 C 13 28.421 0.001 . 1 . . . . A 4 ILE CG1 . 34060 1 36 . 1 1 4 4 ILE CG2 C 13 17.918 0.000 . 1 . . . . A 4 ILE CG2 . 34060 1 37 . 1 1 4 4 ILE CD1 C 13 13.295 0.000 . 1 . . . . A 4 ILE CD1 . 34060 1 38 . 1 1 5 5 ILE H H 1 7.336 0.004 . 1 . . . . A 5 ILE H . 34060 1 39 . 1 1 5 5 ILE HA H 1 4.120 0.004 . 1 . . . . A 5 ILE HA . 34060 1 40 . 1 1 5 5 ILE HB H 1 1.924 0.003 . 1 . . . . A 5 ILE HB . 34060 1 41 . 1 1 5 5 ILE HG12 H 1 1.302 0.003 . 2 . . . . A 5 ILE HG12 . 34060 1 42 . 1 1 5 5 ILE HG13 H 1 1.558 0.003 . 2 . . . . A 5 ILE HG13 . 34060 1 43 . 1 1 5 5 ILE HG21 H 1 0.896 0.004 . 1 . . . . A 5 ILE HG21 . 34060 1 44 . 1 1 5 5 ILE HG22 H 1 0.896 0.004 . 1 . . . . A 5 ILE HG22 . 34060 1 45 . 1 1 5 5 ILE HG23 H 1 0.896 0.004 . 1 . . . . A 5 ILE HG23 . 34060 1 46 . 1 1 5 5 ILE HD11 H 1 0.788 0.004 . 1 . . . . A 5 ILE HD11 . 34060 1 47 . 1 1 5 5 ILE HD12 H 1 0.788 0.004 . 1 . . . . A 5 ILE HD12 . 34060 1 48 . 1 1 5 5 ILE HD13 H 1 0.788 0.004 . 1 . . . . A 5 ILE HD13 . 34060 1 49 . 1 1 5 5 ILE CA C 13 62.200 0.000 . 1 . . . . A 5 ILE CA . 34060 1 50 . 1 1 5 5 ILE CB C 13 38.761 0.000 . 1 . . . . A 5 ILE CB . 34060 1 51 . 1 1 5 5 ILE CG1 C 13 28.308 0.008 . 1 . . . . A 5 ILE CG1 . 34060 1 52 . 1 1 5 5 ILE CG2 C 13 17.996 0.000 . 1 . . . . A 5 ILE CG2 . 34060 1 53 . 1 1 5 5 ILE CD1 C 13 12.279 0.000 . 1 . . . . A 5 ILE CD1 . 34060 1 54 . 1 1 6 6 AIB H H 1 9.082 0.003 . 1 . . . . A 6 AIB H . 34060 1 55 . 1 1 6 6 AIB CB1 C 13 25.959 0.000 . 1 . . . . A 6 AIB CB1 . 34060 1 56 . 1 1 6 6 AIB CB2 C 13 22.207 0.000 . 1 . . . . A 6 AIB CB2 . 34060 1 57 . 1 1 6 6 AIB HB11 H 1 1.406 0.006 . 1 . . . . A 6 AIB HB11 . 34060 1 58 . 1 1 6 6 AIB HB12 H 1 1.406 0.006 . 1 . . . . A 6 AIB HB12 . 34060 1 59 . 1 1 6 6 AIB HB13 H 1 1.406 0.006 . 1 . . . . A 6 AIB HB13 . 34060 1 60 . 1 1 6 6 AIB HB21 H 1 1.713 0.004 . 1 . . . . A 6 AIB HB21 . 34060 1 61 . 1 1 6 6 AIB HB22 H 1 1.713 0.004 . 1 . . . . A 6 AIB HB22 . 34060 1 62 . 1 1 6 6 AIB HB23 H 1 1.713 0.004 . 1 . . . . A 6 AIB HB23 . 34060 1 63 . 1 1 7 7 PRO HA H 1 4.490 0.006 . 1 . . . . A 7 PRO HA . 34060 1 64 . 1 1 7 7 PRO HB2 H 1 1.804 0.003 . 2 . . . . A 7 PRO HB2 . 34060 1 65 . 1 1 7 7 PRO HB3 H 1 2.372 0.004 . 2 . . . . A 7 PRO HB3 . 34060 1 66 . 1 1 7 7 PRO HG2 H 1 1.974 0.003 . 2 . . . . A 7 PRO HG2 . 34060 1 67 . 1 1 7 7 PRO HG3 H 1 1.974 0.003 . 2 . . . . A 7 PRO HG3 . 34060 1 68 . 1 1 7 7 PRO HD2 H 1 3.379 0.004 . 2 . . . . A 7 PRO HD2 . 34060 1 69 . 1 1 7 7 PRO HD3 H 1 3.819 0.004 . 2 . . . . A 7 PRO HD3 . 34060 1 70 . 1 1 7 7 PRO CB C 13 31.352 0.006 . 1 . . . . A 7 PRO CB . 34060 1 71 . 1 1 7 7 PRO CG C 13 28.712 0.000 . 1 . . . . A 7 PRO CG . 34060 1 72 . 1 1 7 7 PRO CD C 13 53.046 0.000 . 1 . . . . A 7 PRO CD . 34060 1 73 . 1 1 8 8 LEU H H 1 7.529 0.004 . 1 . . . . A 8 LEU H . 34060 1 74 . 1 1 8 8 LEU HA H 1 4.150 0.005 . 1 . . . . A 8 LEU HA . 34060 1 75 . 1 1 8 8 LEU HB2 H 1 1.576 0.004 . 2 . . . . A 8 LEU HB2 . 34060 1 76 . 1 1 8 8 LEU HB3 H 1 1.918 0.003 . 2 . . . . A 8 LEU HB3 . 34060 1 77 . 1 1 8 8 LEU HG H 1 1.873 0.002 . 1 . . . . A 8 LEU HG . 34060 1 78 . 1 1 8 8 LEU HD11 H 1 0.910 0.004 . 2 . . . . A 8 LEU HD11 . 34060 1 79 . 1 1 8 8 LEU HD12 H 1 0.910 0.004 . 2 . . . . A 8 LEU HD12 . 34060 1 80 . 1 1 8 8 LEU HD13 H 1 0.910 0.004 . 2 . . . . A 8 LEU HD13 . 34060 1 81 . 1 1 8 8 LEU HD21 H 1 0.989 0.004 . 2 . . . . A 8 LEU HD21 . 34060 1 82 . 1 1 8 8 LEU HD22 H 1 0.989 0.004 . 2 . . . . A 8 LEU HD22 . 34060 1 83 . 1 1 8 8 LEU HD23 H 1 0.989 0.004 . 2 . . . . A 8 LEU HD23 . 34060 1 84 . 1 1 8 8 LEU CA C 13 56.650 0.000 . 1 . . . . A 8 LEU CA . 34060 1 85 . 1 1 8 8 LEU CB C 13 42.181 0.000 . 1 . . . . A 8 LEU CB . 34060 1 86 . 1 1 8 8 LEU CG C 13 27.446 0.000 . 1 . . . . A 8 LEU CG . 34060 1 87 . 1 1 8 8 LEU CD1 C 13 23.320 0.000 . 1 . . . . A 8 LEU CD1 . 34060 1 88 . 1 1 8 8 LEU CD2 C 13 26.144 0.000 . 1 . . . . A 8 LEU CD2 . 34060 1 89 . 1 1 9 9 LEU H H 1 6.955 0.004 . 1 . . . . A 9 LEU H . 34060 1 90 . 1 1 9 9 LEU HA H 1 4.401 0.006 . 1 . . . . A 9 LEU HA . 34060 1 91 . 1 1 9 9 LEU HB2 H 1 1.618 0.006 . 2 . . . . A 9 LEU HB2 . 34060 1 92 . 1 1 9 9 LEU HB3 H 1 1.687 0.006 . 2 . . . . A 9 LEU HB3 . 34060 1 93 . 1 1 9 9 LEU HG H 1 1.659 0.007 . 1 . . . . A 9 LEU HG . 34060 1 94 . 1 1 9 9 LEU HD11 H 1 0.807 0.002 . 2 . . . . A 9 LEU HD11 . 34060 1 95 . 1 1 9 9 LEU HD12 H 1 0.807 0.002 . 2 . . . . A 9 LEU HD12 . 34060 1 96 . 1 1 9 9 LEU HD13 H 1 0.807 0.002 . 2 . . . . A 9 LEU HD13 . 34060 1 97 . 1 1 9 9 LEU HD21 H 1 0.848 0.004 . 2 . . . . A 9 LEU HD21 . 34060 1 98 . 1 1 9 9 LEU HD22 H 1 0.848 0.004 . 2 . . . . A 9 LEU HD22 . 34060 1 99 . 1 1 9 9 LEU HD23 H 1 0.848 0.004 . 2 . . . . A 9 LEU HD23 . 34060 1 100 . 1 1 9 9 LEU CA C 13 54.159 0.000 . 1 . . . . A 9 LEU CA . 34060 1 101 . 1 1 9 9 LEU CB C 13 42.725 0.009 . 1 . . . . A 9 LEU CB . 34060 1 102 . 1 1 9 9 LEU CG C 13 27.442 0.000 . 1 . . . . A 9 LEU CG . 34060 1 103 . 1 1 9 9 LEU CD1 C 13 23.348 0.000 . 1 . . . . A 9 LEU CD1 . 34060 1 104 . 1 1 9 9 LEU CD2 C 13 25.953 0.000 . 1 . . . . A 9 LEU CD2 . 34060 1 105 . 1 1 10 10 AIB H H 1 7.448 0.003 . 1 . . . . A 10 AIB H . 34060 1 106 . 1 1 10 10 AIB CB1 C 13 28.324 0.000 . 1 . . . . A 10 AIB CB1 . 34060 1 107 . 1 1 10 10 AIB CB2 C 13 25.970 0.000 . 1 . . . . A 10 AIB CB2 . 34060 1 108 . 1 1 10 10 AIB HB11 H 1 1.438 0.003 . 1 . . . . A 10 AIB HB11 . 34060 1 109 . 1 1 10 10 AIB HB12 H 1 1.438 0.003 . 1 . . . . A 10 AIB HB12 . 34060 1 110 . 1 1 10 10 AIB HB13 H 1 1.438 0.003 . 1 . . . . A 10 AIB HB13 . 34060 1 111 . 1 1 10 10 AIB HB21 H 1 1.472 0.004 . 1 . . . . A 10 AIB HB21 . 34060 1 112 . 1 1 10 10 AIB HB22 H 1 1.472 0.004 . 1 . . . . A 10 AIB HB22 . 34060 1 113 . 1 1 10 10 AIB HB23 H 1 1.472 0.004 . 1 . . . . A 10 AIB HB23 . 34060 1 114 . 1 1 11 11 PRO HA H 1 4.487 0.005 . 1 . . . . A 11 PRO HA . 34060 1 115 . 1 1 11 11 PRO HB2 H 1 1.704 0.004 . 2 . . . . A 11 PRO HB2 . 34060 1 116 . 1 1 11 11 PRO HB3 H 1 2.354 0.004 . 2 . . . . A 11 PRO HB3 . 34060 1 117 . 1 1 11 11 PRO HG2 H 1 1.888 0.003 . 2 . . . . A 11 PRO HG2 . 34060 1 118 . 1 1 11 11 PRO HG3 H 1 1.957 0.004 . 2 . . . . A 11 PRO HG3 . 34060 1 119 . 1 1 11 11 PRO HD2 H 1 3.282 0.003 . 2 . . . . A 11 PRO HD2 . 34060 1 120 . 1 1 11 11 PRO HD3 H 1 3.774 0.004 . 2 . . . . A 11 PRO HD3 . 34060 1 121 . 1 1 11 11 PRO CB C 13 31.980 0.000 . 1 . . . . A 11 PRO CB . 34060 1 122 . 1 1 11 11 PRO CG C 13 28.310 0.007 . 1 . . . . A 11 PRO CG . 34060 1 123 . 1 1 11 11 PRO CD C 13 52.172 0.000 . 1 . . . . A 11 PRO CD . 34060 1 124 . 1 1 12 12 DCL C C 13 68.011 0.000 . 1 . . . . A 12 DCL C . 34060 1 125 . 1 1 12 12 DCL CA C 13 53.103 0.000 . 1 . . . . A 12 DCL CA . 34060 1 126 . 1 1 12 12 DCL CB C 13 41.888 0.002 . 1 . . . . A 12 DCL CB . 34060 1 127 . 1 1 12 12 DCL CD1 C 13 24.270 0.000 . 1 . . . . A 12 DCL CD1 . 34060 1 128 . 1 1 12 12 DCL CD2 C 13 26.495 0.000 . 1 . . . . A 12 DCL CD2 . 34060 1 129 . 1 1 12 12 DCL CG C 13 27.562 0.000 . 1 . . . . A 12 DCL CG . 34060 1 130 . 1 1 12 12 DCL HA H 1 3.967 0.003 . 1 . . . . A 12 DCL HA . 34060 1 131 . 1 1 12 12 DCL HB1 H 1 3.439 0.002 . 2 . . . . A 12 DCL HB1 . 34060 1 132 . 1 1 12 12 DCL HB2 H 1 3.477 0.003 . 2 . . . . A 12 DCL HB2 . 34060 1 133 . 1 1 12 12 DCL HC1 H 1 1.532 0.004 . 2 . . . . A 12 DCL HC1 . 34060 1 134 . 1 1 12 12 DCL HC2 H 1 1.221 0.003 . 2 . . . . A 12 DCL HC2 . 34060 1 135 . 1 1 12 12 DCL HD11 H 1 0.861 0.003 . 2 . . . . A 12 DCL HD11 . 34060 1 136 . 1 1 12 12 DCL HD12 H 1 0.861 0.003 . 2 . . . . A 12 DCL HD12 . 34060 1 137 . 1 1 12 12 DCL HD13 H 1 0.861 0.003 . 2 . . . . A 12 DCL HD13 . 34060 1 138 . 1 1 12 12 DCL HD21 H 1 0.931 0.004 . 2 . . . . A 12 DCL HD21 . 34060 1 139 . 1 1 12 12 DCL HD22 H 1 0.931 0.004 . 2 . . . . A 12 DCL HD22 . 34060 1 140 . 1 1 12 12 DCL HD23 H 1 0.931 0.004 . 2 . . . . A 12 DCL HD23 . 34060 1 141 . 1 1 12 12 DCL HG H 1 1.596 0.005 . 1 . . . . A 12 DCL HG . 34060 1 142 . 1 1 12 12 DCL HN1 H 1 7.587 0.004 . 1 . . . . A 12 DCL HN1 . 34060 1 stop_ save_