################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6992 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 COSY . . . 6992 1 2 TOCSY . . . 6992 1 3 '1H-15N HSQC' . . . 6992 1 4 '1H-13C HSQC' . . . 6992 1 5 NOE . . . 6992 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 NAG H H 1 8.36 0.01 . . . . . . . NAG1 H . 6992 1 2 . 1 1 1 1 NAG H81 H 1 2.0 0.01 . . . . . . . NAG1 CH3 . 6992 1 3 . 1 1 1 1 NAG H82 H 1 2.0 0.01 . . . . . . . NAG1 CH3 . 6992 1 4 . 1 1 1 1 NAG H83 H 1 2.0 0.01 . . . . . . . NAG1 CH3 . 6992 1 5 . 1 1 1 1 NAG H1 H 1 4.47 0.01 . . . . . . . NAG1 H1 . 6992 1 6 . 1 1 1 1 NAG H2 H 1 3.69 0.01 . . . . . . . NAG1 H2 . 6992 1 7 . 1 1 1 1 NAG H3 H 1 3.51 0.01 . . . . . . . NAG1 H3 . 6992 1 8 . 1 1 1 1 NAG H4 H 1 3.84 0.01 . . . . . . . NAG1 H4 . 6992 1 9 . 1 1 1 1 NAG H5 H 1 3.37 0.01 . . . . . . . NAG1 H5 . 6992 1 10 . 1 1 1 1 NAG H6 H 1 3.86 0.01 . . . . . . . NAG1 H6 . 6992 1 11 . 1 1 1 1 NAG C8 C 13 22.83 0.1 . . . . . . . NAG1 CH3 . 6992 1 12 . 1 1 1 1 NAG C1 C 13 101.0 0.1 . . . . . . . NAG1 C1 . 6992 1 13 . 1 1 1 1 NAG C2 C 13 56.79 0.1 . . . . . . . NAG1 C2 . 6992 1 14 . 1 1 1 1 NAG C3 C 13 74.32 0.1 . . . . . . . NAG1 C3 . 6992 1 15 . 1 1 1 1 NAG C4 C 13 75.62 0.1 . . . . . . . NAG1 C4 . 6992 1 16 . 1 1 1 1 NAG C5 C 13 76.83 0.1 . . . . . . . NAG1 C5 . 6992 1 17 . 1 1 1 1 NAG C6 C 13 60.69 0.1 . . . . . . . NAG1 C6 . 6992 1 18 . 1 1 1 1 NAG N N 15 122.92 0.1 . . . . . . . NAG1 N . 6992 1 19 . 1 1 2 2 NAM H H 1 7.95 0.01 . . . . . . . NAM1 H . 6992 1 20 . 1 1 2 2 NAM H1 H 1 4.47 0.01 . . . . . . . NAM1 H1 . 6992 1 21 . 1 1 2 2 NAM H2 H 1 3.78 0.01 . . . . . . . NAM1 H2 . 6992 1 22 . 1 1 2 2 NAM H3 H 1 3.6 0.01 . . . . . . . NAM1 H3 . 6992 1 23 . 1 1 2 2 NAM H4 H 1 3.82 0.01 . . . . . . . NAM1 H4 . 6992 1 24 . 1 1 2 2 NAM H5 H 1 3.47 0.01 . . . . . . . NAM1 H5 . 6992 1 25 . 1 1 2 2 NAM H6 H 1 3.90 0.01 . . . . . . . NAM1 H6 . 6992 1 26 . 1 1 2 2 NAM C1 C 13 101.9 0.1 . . . . . . . NAM1 C1 . 6992 1 27 . 1 1 2 2 NAM C2 C 13 55.4 0.1 . . . . . . . NAM1 C2 . 6992 1 28 . 1 1 2 2 NAM C3 C 13 80.08 0.1 . . . . . . . NAM1 C3 . 6992 1 29 . 1 1 2 2 NAM C4 C 13 75.62 0.1 . . . . . . . NAM1 C4 . 6992 1 30 . 1 1 2 2 NAM C5 C 13 75.81 0.1 . . . . . . . NAM1 C5 . 6992 1 31 . 1 1 2 2 NAM C6 C 13 61.89 0.1 . . . . . . . NAM1 C6 . 6992 1 32 . 1 1 2 2 NAM C8 C 13 23.02 0.1 . . . . . . . NAM1 CH3 . 6992 1 33 . 1 1 2 2 NAM N N 15 121.9 0.1 . . . . . . . NAM1 N . 6992 1 34 . 1 1 3 3 DGL HA H 1 4.35 0.01 . . . . . . . D-Lac1 HA . 6992 1 35 . 1 1 3 3 DGL HB H 1 1.35 0.01 . . . . . . . D-Lac1 HB . 6992 1 36 . 1 1 3 3 DGL CA C 13 78.96 0.1 . . . . . . . D-Lac1 CA . 6992 1 37 . 1 1 3 3 DGL CB C 13 18.75 0.1 . . . . . . . D-Lac1 CB . 6992 1 38 . 1 1 4 4 DAL H H 1 8.27 0.01 . . . . . . . L-Ala1 H . 6992 1 39 . 1 1 4 4 DAL HA H 1 4.29 0.01 . . . . . . . L-Ala1 HA . 6992 1 40 . 1 1 4 4 DAL HB1 H 1 1.39 0.01 . . . . . . . L-Ala1 HB . 6992 1 41 . 1 1 4 4 DAL HB2 H 1 1.39 0.01 . . . . . . . L-Ala1 HB . 6992 1 42 . 1 1 4 4 DAL HB3 H 1 1.39 0.01 . . . . . . . L-Ala1 HB . 6992 1 43 . 1 1 4 4 DAL CA C 13 50.48 0.1 . . . . . . . L-Ala1 CA . 6992 1 44 . 1 1 4 4 DAL CB C 13 17.73 0.1 . . . . . . . L-Ala1 CB . 6992 1 45 . 1 1 4 4 DAL N N 15 126.83 0.1 . . . . . . . L-Ala1 N . 6992 1 46 . 1 1 5 5 GLU H H 1 8.11 0.01 . . . . . . . Glu1 H . 6992 1 47 . 1 1 5 5 GLU HA H 1 4.28 0.01 . . . . . . . Glu1 HA . 6992 1 48 . 1 1 5 5 GLU HB2 H 1 2.08 0.01 . . . . . . . Glu1 HB . 6992 1 49 . 1 1 5 5 GLU HB3 H 1 1.91 0.01 . . . . . . . Glu1 HB . 6992 1 50 . 1 1 5 5 GLU HG2 H 1 2.28 0.01 . . . . . . . Glu1 HG . 6992 1 51 . 1 1 5 5 GLU CA C 13 28.59 0.1 . . . . . . . Glu1 CA . 6992 1 52 . 1 1 5 5 GLU CB C 13 28.59 0.1 . . . . . . . Glu1 CB . 6992 1 53 . 1 1 5 5 GLU CG C 13 32.2 0.1 . . . . . . . Glu1 CG . 6992 1 54 . 1 1 5 5 GLU N N 15 122.81 0.1 . . . . . . . Glu1 N . 6992 1 55 . 1 1 6 6 LYS H H 1 8.23 0.01 . . . . . . . Lys1 H . 6992 1 56 . 1 1 6 6 LYS HA H 1 4.2 0.01 . . . . . . . Lys1 HA . 6992 1 57 . 1 1 6 6 LYS HB2 H 1 1.76 0.01 . . . . . . . Lys1 HB . 6992 1 58 . 1 1 6 6 LYS HB3 H 1 1.73 0.01 . . . . . . . Lys1 HB . 6992 1 59 . 1 1 6 6 LYS HG2 H 1 1.43 0.01 . . . . . . . Lys1 HG . 6992 1 60 . 1 1 6 6 LYS HG3 H 1 1.38 0.01 . . . . . . . Lys1 HG . 6992 1 61 . 1 1 6 6 LYS HD2 H 1 1.65 0.01 . . . . . . . Lys1 HD . 6992 1 62 . 1 1 6 6 LYS HE2 H 1 2.97 0.01 . . . . . . . Lys1 HE . 6992 1 63 . 1 1 6 6 LYS HZ1 H 1 7.5 0.01 . . . . . . . Lys1 HZ . 6992 1 64 . 1 1 6 6 LYS HZ2 H 1 7.5 0.01 . . . . . . . Lys1 HZ . 6992 1 65 . 1 1 6 6 LYS HZ3 H 1 7.5 0.01 . . . . . . . Lys1 HZ . 6992 1 66 . 1 1 6 6 LYS CA C 13 54.66 0.1 . . . . . . . Lys1 CA . 6992 1 67 . 1 1 6 6 LYS CB C 13 31.09 0.1 . . . . . . . Lys1 CB . 6992 1 68 . 1 1 6 6 LYS CG C 13 22.65 0.1 . . . . . . . Lys1 CG . 6992 1 69 . 1 1 6 6 LYS CD C 13 27.1 0.1 . . . . . . . Lys1 CD . 6992 1 70 . 1 1 6 6 LYS CE C 13 40.09 0.1 . . . . . . . Lys1 CE . 6992 1 71 . 1 1 6 6 LYS N N 15 125.86 0.1 . . . . . . . Lys1 N . 6992 1 72 . 1 1 7 7 DAL H H 1 8.28 0.01 . . . . . . . D-Ala2 H . 6992 1 73 . 1 1 7 7 DAL HA H 1 4.29 0.01 . . . . . . . D-Ala2 HA . 6992 1 74 . 1 1 7 7 DAL HB H 1 1.33 0.01 . . . . . . . D-Ala2 HB . 6992 1 75 . 1 1 7 7 DAL CA C 13 50.48 0.1 . . . . . . . D-Ala2 CA . 6992 1 76 . 1 1 7 7 DAL CB C 13 17.27 0.1 . . . . . . . D-Ala2 CB . 6992 1 77 . 1 1 7 7 DAL N N 15 127.25 0.1 . . . . . . . D-Ala2 N . 6992 1 78 . 1 1 8 8 DAL H H 1 8.02 0.01 . . . . . . . D-Ala1 H . 6992 1 79 . 1 1 8 8 DAL HA H 1 4.13 0.01 . . . . . . . D-Ala1 HA . 6992 1 80 . 1 1 8 8 DAL HB H 1 1.33 0.01 . . . . . . . D-Ala1 HB . 6992 1 81 . 1 1 8 8 DAL CA C 13 50.95 0.1 . . . . . . . D-Ala1 CA . 6992 1 82 . 1 1 8 8 DAL CB C 13 17.64 0.1 . . . . . . . D-Ala1 CB . 6992 1 83 . 1 1 8 8 DAL N N 15 126.83 0.1 . . . . . . . D-Ala1 N . 6992 1 84 . 1 1 9 9 NAG H H 1 8.41 0.01 . . . . . . . NAG2 H . 6992 1 85 . 1 1 9 9 NAG H1 H 1 4.46 0.01 . . . . . . . NAG2 H1 . 6992 1 86 . 1 1 9 9 NAG H2 H 1 3.72 0.01 . . . . . . . NAG2 H2 . 6992 1 87 . 1 1 9 9 NAG H3 H 1 3.65 0.01 . . . . . . . NAG2 H3 . 6992 1 88 . 1 1 9 9 NAG H4 H 1 3.52 0.01 . . . . . . . NAG2 H4 . 6992 1 89 . 1 1 9 9 NAG H5 H 1 3.42 0.01 . . . . . . . NAG2 H5 . 6992 1 90 . 1 1 9 9 NAG H6 H 1 3.86 0.01 . . . . . . . NAG2 H6 . 6992 1 91 . 1 1 9 9 NAG CH3 C 13 22.83 0.1 . . . . . . . NAG2 CH3 . 6992 1 92 . 1 1 9 9 NAG C1 C 13 101.0 0.1 . . . . . . . NAG2 C1 . 6992 1 93 . 1 1 9 9 NAG C2 C 13 56.14 0.1 . . . . . . . NAG2 C2 . 6992 1 94 . 1 1 9 9 NAG C3 C 13 72.94 0.1 . . . . . . . NAG2 C3 . 6992 1 95 . 1 1 9 9 NAG C4 C 13 80.17 0.1 . . . . . . . NAG2 C4 . 6992 1 96 . 1 1 9 9 NAG C5 C 13 75.44 0.1 . . . . . . . NAG2 C5 . 6992 1 97 . 1 1 9 9 NAG C6 C 13 60.69 0.1 . . . . . . . NAG2 C6 . 6992 1 98 . 1 1 10 10 NAM H H 1 7.63 0.01 . . . . . . . NAM2 H . 6992 1 99 . 1 1 10 10 NAM H1 H 1 4.33 0.01 . . . . . . . NAM2 H1 . 6992 1 100 . 1 1 10 10 NAM H2 H 1 3.7 0.01 . . . . . . . NAM2 H2 . 6992 1 101 . 1 1 10 10 NAM H3 H 1 3.56 0.01 . . . . . . . NAM2 H3 . 6992 1 102 . 1 1 10 10 NAM H4 H 1 3.78 0.01 . . . . . . . NAM2 H4 . 6992 1 103 . 1 1 10 10 NAM H5 H 1 3.43 0.01 . . . . . . . NAM2 H5 . 6992 1 104 . 1 1 10 10 NAM H6 H 1 3.82 0.01 . . . . . . . NAM2 H6 . 6992 1 105 . 1 1 10 10 NAM C8 C 13 23.11 0.1 . . . . . . . NAM2 CH3 . 6992 1 106 . 1 1 10 10 NAM C1 C 13 102.69 0.1 . . . . . . . NAM2 C1 . 6992 1 107 . 1 1 10 10 NAM C2 C 13 56.7 0.1 . . . . . . . NAM2 C2 . 6992 1 108 . 1 1 10 10 NAM C3 C 13 80.08 0.1 . . . . . . . NAM2 C3 . 6992 1 109 . 1 1 10 10 NAM C4 C 13 76.09 0.1 . . . . . . . NAM2 C4 . 6992 1 110 . 1 1 10 10 NAM C5 C 13 75.81 0.1 . . . . . . . NAM2 C5 . 6992 1 111 . 1 1 10 10 NAM C6 C 13 61.06 0.1 . . . . . . . NAM2 C6 . 6992 1 112 . 1 1 10 10 NAM N N 15 122.96 0.1 . . . . . . . NAM2 N . 6992 1 113 . 1 1 11 11 DGL HA H 1 4.37 0.01 . . . . . . . D-Lac2 HA . 6992 1 114 . 1 1 11 11 DGL HB H 1 1.33 0.01 . . . . . . . D-Lac2 HB . 6992 1 115 . 1 1 11 11 DGL CA C 13 78.68 0.1 . . . . . . . D-Lac2 CA . 6992 1 116 . 1 1 11 11 DGL CB C 13 18.66 0.1 . . . . . . . D-Lac2 CB . 6992 1 117 . 1 1 12 12 DAL N N 15 124.68 0.1 . . . . . . . D-Ala2 N . 6992 1 118 . 1 1 12 12 DAL H H 1 8.31 0.01 . . . . . . . D-Ala2 H . 6992 1 119 . 1 1 12 12 DAL HA H 1 4.29 0.01 . . . . . . . D-Ala2 HA . 6992 1 120 . 1 1 12 12 DAL HB1 H 1 1.39 0.01 . . . . . . . D-Ala2 HB . 6992 1 121 . 1 1 12 12 DAL HB2 H 1 1.39 0.01 . . . . . . . D-Ala2 HB . 6992 1 122 . 1 1 12 12 DAL HB3 H 1 1.39 0.01 . . . . . . . D-Ala2 HB . 6992 1 123 . 1 1 12 12 DAL CA C 13 50.48 0.1 . . . . . . . D-Ala2 CA . 6992 1 124 . 1 1 12 12 DAL CB C 13 17.73 0.1 . . . . . . . D-Ala2 CB . 6992 1 125 . 1 1 13 13 GLU H H 1 8.13 0.01 . . . . . . . Glu2 H . 6992 1 126 . 1 1 13 13 GLU HA H 1 4.27 0.01 . . . . . . . Glu2 HA . 6992 1 127 . 1 1 13 13 GLU HB2 H 1 2.08 0.01 . . . . . . . Glu2 HB . 6992 1 128 . 1 1 13 13 GLU HB3 H 1 1.91 0.01 . . . . . . . Glu2 HB . 6992 1 129 . 1 1 13 13 GLU HG2 H 1 2.28 0.01 . . . . . . . Glu2 HG . 6992 1 130 . 1 1 13 13 GLU CA C 13 54.47 0.1 . . . . . . . Glu2 CA . 6992 1 131 . 1 1 13 13 GLU CB C 13 28.59 0.1 . . . . . . . Glu2 CB . 6992 1 132 . 1 1 13 13 GLU N N 15 123.02 0.1 . . . . . . . Glu2 N . 6992 1 133 . 1 1 14 14 LYS H H 1 8.23 0.01 . . . . . . . Lys2 H . 6992 1 134 . 1 1 14 14 LYS HA H 1 4.2 0.01 . . . . . . . Lys2 HA . 6992 1 135 . 1 1 14 14 LYS HB2 H 1 1.76 0.01 . . . . . . . Lys2 HB . 6992 1 136 . 1 1 14 14 LYS HB3 H 1 1.73 0.01 . . . . . . . Lys2 HB . 6992 1 137 . 1 1 14 14 LYS HG2 H 1 1.43 0.01 . . . . . . . Lys2 HG . 6992 1 138 . 1 1 14 14 LYS HG3 H 1 1.38 0.01 . . . . . . . Lys2 HG . 6992 1 139 . 1 1 14 14 LYS HD2 H 1 1.65 0.01 . . . . . . . Lys2 HD . 6992 1 140 . 1 1 14 14 LYS HE3 H 1 2.97 0.01 . . . . . . . Lys2 HE . 6992 1 141 . 1 1 14 14 LYS HZ1 H 1 7.5 0.01 . . . . . . . Lys2 HZ . 6992 1 142 . 1 1 14 14 LYS HZ2 H 1 7.5 0.01 . . . . . . . Lys2 HZ . 6992 1 143 . 1 1 14 14 LYS HZ3 H 1 7.5 0.01 . . . . . . . Lys2 HZ . 6992 1 144 . 1 1 14 14 LYS CA C 13 54.66 0.1 . . . . . . . Lys2 CA . 6992 1 145 . 1 1 14 14 LYS CB C 13 31.09 0.1 . . . . . . . Lys2 CB . 6992 1 146 . 1 1 14 14 LYS CG C 13 22.65 0.1 . . . . . . . Lys2 CG . 6992 1 147 . 1 1 14 14 LYS CD C 13 27.1 0.1 . . . . . . . Lys2 CD . 6992 1 148 . 1 1 14 14 LYS CE C 13 40.09 0.1 . . . . . . . Lys2 CE . 6992 1 149 . 1 1 14 14 LYS N N 15 125.86 0.1 . . . . . . . Lys2 N . 6992 1 150 . 1 1 15 15 DAL H H 1 8.28 0.01 . . . . . . . D-Ala4 H . 6992 1 151 . 1 1 15 15 DAL HA H 1 4.29 0.01 . . . . . . . D-Ala4 HA . 6992 1 152 . 1 1 15 15 DAL HB H 1 1.33 0.01 . . . . . . . D-Ala4 HB . 6992 1 153 . 1 1 15 15 DAL CA C 13 50.48 0.1 . . . . . . . D-Ala4 CA . 6992 1 154 . 1 1 15 15 DAL CB C 13 17.27 0.1 . . . . . . . D-Ala4 CB . 6992 1 155 . 1 1 15 15 DAL N N 15 124.68 0.1 . . . . . . . D-Ala4 N . 6992 1 156 . 1 1 16 16 DAL H H 1 8.02 0.01 . . . . . . . D-Ala3 H . 6992 1 157 . 1 1 16 16 DAL HA H 1 4.13 0.01 . . . . . . . D-Ala3 HA . 6992 1 158 . 1 1 16 16 DAL HB H 1 1.33 0.01 . . . . . . . D-Ala3 HB . 6992 1 159 . 1 1 16 16 DAL CA C 13 50.95 0.1 . . . . . . . D-Ala3 CA . 6992 1 160 . 1 1 16 16 DAL CB C 13 17.64 0.1 . . . . . . . D-Ala3 CB . 6992 1 161 . 1 1 16 16 DAL N N 15 126.83 0.1 . . . . . . . D-Ala3 N . 6992 1 stop_ save_