################################### # 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4799 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 'DQF COSY' 1 $sample_1 . 4799 1 2 TOCSY 1 $sample_1 . 4799 1 3 NOESY 1 $sample_1 . 4799 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 ACE H1 H 1 1.978 . . 1 . . . . . . . . 4799 1 2 . 1 1 1 1 ACE H2 H 1 1.978 . . 1 . . . . . . . . 4799 1 3 . 1 1 1 1 ACE H3 H 1 1.978 . . 1 . . . . . . . . 4799 1 4 . 1 1 2 2 GLU H H 1 8.259 . . 1 . . . . . . . . 4799 1 5 . 1 1 2 2 GLU HA H 1 4.516 . . 1 . . . . . . . . 4799 1 6 . 1 1 2 2 GLU HB2 H 1 1.817 . . 2 . . . . . . . . 4799 1 7 . 1 1 2 2 GLU HB3 H 1 1.696 . . 2 . . . . . . . . 4799 1 8 . 1 1 2 2 GLU HG2 H 1 2.430 . . 1 . . . . . . . . 4799 1 9 . 1 1 2 2 GLU HG3 H 1 2.430 . . 1 . . . . . . . . 4799 1 10 . 1 1 3 3 PRO HA H 1 4.412 . . 1 . . . . . . . . 4799 1 11 . 1 1 3 3 PRO HB2 H 1 2.071 . . 2 . . . . . . . . 4799 1 12 . 1 1 3 3 PRO HB3 H 1 1.799 . . 2 . . . . . . . . 4799 1 13 . 1 1 3 3 PRO HG2 H 1 1.921 . . 2 . . . . . . . . 4799 1 14 . 1 1 3 3 PRO HG3 H 1 1.678 . . 2 . . . . . . . . 4799 1 15 . 1 1 3 3 PRO HD2 H 1 3.679 . . 1 . . . . . . . . 4799 1 16 . 1 1 3 3 PRO HD3 H 1 3.679 . . 1 . . . . . . . . 4799 1 17 . 1 1 4 4 TYR H H 1 7.890 . . 1 . . . . . . . . 4799 1 18 . 1 1 4 4 TYR HA H 1 4.299 . . 1 . . . . . . . . 4799 1 19 . 1 1 4 4 TYR HB2 H 1 2.989 . . 2 . . . . . . . . 4799 1 20 . 1 1 4 4 TYR HB3 H 1 2.888 . . 2 . . . . . . . . 4799 1 21 . 1 1 4 4 TYR HD1 H 1 7.043 . . 1 . . . . . . . . 4799 1 22 . 1 1 4 4 TYR HD2 H 1 7.043 . . 1 . . . . . . . . 4799 1 23 . 1 1 4 4 TYR HE1 H 1 6.772 . . 1 . . . . . . . . 4799 1 24 . 1 1 4 4 TYR HE2 H 1 6.772 . . 1 . . . . . . . . 4799 1 25 . 1 1 5 5 ASN H H 1 8.587 . . 1 . . . . . . . . 4799 1 26 . 1 1 5 5 ASN HA H 1 4.478 . . 1 . . . . . . . . 4799 1 27 . 1 1 5 5 ASN HB2 H 1 2.876 . . 2 . . . . . . . . 4799 1 28 . 1 1 5 5 ASN HB3 H 1 2.791 . . 2 . . . . . . . . 4799 1 29 . 1 1 5 5 ASN HD21 H 1 6.876 . . 2 . . . . . . . . 4799 1 30 . 1 1 5 5 ASN HD22 H 1 7.826 . . 2 . . . . . . . . 4799 1 31 . 1 1 6 6 GLU H H 1 8.185 . . 1 . . . . . . . . 4799 1 32 . 1 1 6 6 GLU HA H 1 4.128 . . 1 . . . . . . . . 4799 1 33 . 1 1 6 6 GLU HB2 H 1 2.065 . . 1 . . . . . . . . 4799 1 34 . 1 1 6 6 GLU HB3 H 1 2.065 . . 1 . . . . . . . . 4799 1 35 . 1 1 6 6 GLU HG2 H 1 2.405 . . 1 . . . . . . . . 4799 1 36 . 1 1 6 6 GLU HG3 H 1 2.405 . . 1 . . . . . . . . 4799 1 37 . 1 1 7 7 TRP H H 1 8.328 . . 1 . . . . . . . . 4799 1 38 . 1 1 7 7 TRP HA H 1 4.424 . . 1 . . . . . . . . 4799 1 39 . 1 1 7 7 TRP HB2 H 1 3.363 . . 2 . . . . . . . . 4799 1 40 . 1 1 7 7 TRP HB3 H 1 3.254 . . 2 . . . . . . . . 4799 1 41 . 1 1 7 7 TRP HD1 H 1 7.285 . . 1 . . . . . . . . 4799 1 42 . 1 1 7 7 TRP HE1 H 1 10.622 . . 1 . . . . . . . . 4799 1 43 . 1 1 7 7 TRP HE3 H 1 7.459 . . 1 . . . . . . . . 4799 1 44 . 1 1 7 7 TRP HZ2 H 1 7.445 . . 1 . . . . . . . . 4799 1 45 . 1 1 7 7 TRP HZ3 H 1 6.937 . . 1 . . . . . . . . 4799 1 46 . 1 1 7 7 TRP HH2 H 1 7.05 . . 1 . . . . . . . . 4799 1 47 . 1 1 8 8 THR H H 1 7.952 . . 1 . . . . . . . . 4799 1 48 . 1 1 8 8 THR HA H 1 3.699 . . 1 . . . . . . . . 4799 1 49 . 1 1 8 8 THR HB H 1 4.195 . . 1 . . . . . . . . 4799 1 50 . 1 1 8 8 THR HG21 H 1 1.066 . . 1 . . . . . . . . 4799 1 51 . 1 1 8 8 THR HG22 H 1 1.066 . . 1 . . . . . . . . 4799 1 52 . 1 1 8 8 THR HG23 H 1 1.066 . . 1 . . . . . . . . 4799 1 53 . 1 1 9 9 LEU H H 1 8.113 . . 1 . . . . . . . . 4799 1 54 . 1 1 9 9 LEU HA H 1 4.001 . . 1 . . . . . . . . 4799 1 55 . 1 1 9 9 LEU HB2 H 1 1.754 . . 1 . . . . . . . . 4799 1 56 . 1 1 9 9 LEU HB3 H 1 1.754 . . 1 . . . . . . . . 4799 1 57 . 1 1 9 9 LEU HG H 1 1.694 . . 1 . . . . . . . . 4799 1 58 . 1 1 9 9 LEU HD11 H 1 0.859 . . 2 . . . . . . . . 4799 1 59 . 1 1 9 9 LEU HD12 H 1 0.859 . . 2 . . . . . . . . 4799 1 60 . 1 1 9 9 LEU HD13 H 1 0.859 . . 2 . . . . . . . . 4799 1 61 . 1 1 9 9 LEU HD21 H 1 0.91 . . 2 . . . . . . . . 4799 1 62 . 1 1 9 9 LEU HD22 H 1 0.91 . . 2 . . . . . . . . 4799 1 63 . 1 1 9 9 LEU HD23 H 1 0.91 . . 2 . . . . . . . . 4799 1 64 . 1 1 10 10 GLU H H 1 8.107 . . 1 . . . . . . . . 4799 1 65 . 1 1 10 10 GLU HA H 1 4.032 . . 1 . . . . . . . . 4799 1 66 . 1 1 10 10 GLU HB2 H 1 2.406 . . 2 . . . . . . . . 4799 1 67 . 1 1 10 10 GLU HB3 H 1 2.062 . . 2 . . . . . . . . 4799 1 68 . 1 1 10 10 GLU HG2 H 1 2.622 . . 1 . . . . . . . . 4799 1 69 . 1 1 10 10 GLU HG3 H 1 2.622 . . 1 . . . . . . . . 4799 1 70 . 1 1 11 11 LEU H H 1 8.121 . . 1 . . . . . . . . 4799 1 71 . 1 1 11 11 LEU HA H 1 4.003 . . 1 . . . . . . . . 4799 1 72 . 1 1 11 11 LEU HB2 H 1 1.8 . . 1 . . . . . . . . 4799 1 73 . 1 1 11 11 LEU HB3 H 1 1.8 . . 1 . . . . . . . . 4799 1 74 . 1 1 11 11 LEU HG H 1 1.554 . . 1 . . . . . . . . 4799 1 75 . 1 1 11 11 LEU HD11 H 1 0.836 . . 2 . . . . . . . . 4799 1 76 . 1 1 11 11 LEU HD12 H 1 0.836 . . 2 . . . . . . . . 4799 1 77 . 1 1 11 11 LEU HD13 H 1 0.836 . . 2 . . . . . . . . 4799 1 78 . 1 1 11 11 LEU HD21 H 1 0.787 . . 2 . . . . . . . . 4799 1 79 . 1 1 11 11 LEU HD22 H 1 0.787 . . 2 . . . . . . . . 4799 1 80 . 1 1 11 11 LEU HD23 H 1 0.787 . . 2 . . . . . . . . 4799 1 81 . 1 1 12 12 LEU H H 1 8.253 . . 1 . . . . . . . . 4799 1 82 . 1 1 12 12 LEU HA H 1 3.952 . . 1 . . . . . . . . 4799 1 83 . 1 1 12 12 LEU HB2 H 1 1.915 . . 1 . . . . . . . . 4799 1 84 . 1 1 12 12 LEU HB3 H 1 1.872 . . 1 . . . . . . . . 4799 1 85 . 1 1 12 12 LEU HG H 1 1.565 . . 1 . . . . . . . . 4799 1 86 . 1 1 12 12 LEU HD11 H 1 0.844 . . 1 . . . . . . . . 4799 1 87 . 1 1 12 12 LEU HD12 H 1 0.844 . . 1 . . . . . . . . 4799 1 88 . 1 1 12 12 LEU HD13 H 1 0.844 . . 1 . . . . . . . . 4799 1 89 . 1 1 12 12 LEU HD21 H 1 0.844 . . 1 . . . . . . . . 4799 1 90 . 1 1 12 12 LEU HD22 H 1 0.844 . . 1 . . . . . . . . 4799 1 91 . 1 1 12 12 LEU HD23 H 1 0.844 . . 1 . . . . . . . . 4799 1 92 . 1 1 13 13 GLU H H 1 8.336 . . 1 . . . . . . . . 4799 1 93 . 1 1 13 13 GLU HA H 1 4.026 . . 1 . . . . . . . . 4799 1 94 . 1 1 13 13 GLU HB2 H 1 2.243 . . 2 . . . . . . . . 4799 1 95 . 1 1 13 13 GLU HB3 H 1 2.137 . . 2 . . . . . . . . 4799 1 96 . 1 1 13 13 GLU HG2 H 1 2.559 . . 1 . . . . . . . . 4799 1 97 . 1 1 13 13 GLU HG3 H 1 2.559 . . 1 . . . . . . . . 4799 1 98 . 1 1 14 14 GLU H H 1 8.159 . . 1 . . . . . . . . 4799 1 99 . 1 1 14 14 GLU HA H 1 4.225 . . 1 . . . . . . . . 4799 1 100 . 1 1 14 14 GLU HB2 H 1 2.153 . . 1 . . . . . . . . 4799 1 101 . 1 1 14 14 GLU HB3 H 1 2.153 . . 1 . . . . . . . . 4799 1 102 . 1 1 14 14 GLU HG2 H 1 2.475 . . 2 . . . . . . . . 4799 1 103 . 1 1 14 14 GLU HG3 H 1 2.306 . . 2 . . . . . . . . 4799 1 104 . 1 1 15 15 LEU H H 1 8.504 . . 1 . . . . . . . . 4799 1 105 . 1 1 15 15 LEU HA H 1 3.963 . . 1 . . . . . . . . 4799 1 106 . 1 1 15 15 LEU HB2 H 1 1.562 . . 1 . . . . . . . . 4799 1 107 . 1 1 15 15 LEU HB3 H 1 1.562 . . 1 . . . . . . . . 4799 1 108 . 1 1 15 15 LEU HG H 1 1.862 . . 1 . . . . . . . . 4799 1 109 . 1 1 15 15 LEU HD11 H 1 0.842 . . 2 . . . . . . . . 4799 1 110 . 1 1 15 15 LEU HD12 H 1 0.842 . . 2 . . . . . . . . 4799 1 111 . 1 1 15 15 LEU HD13 H 1 0.842 . . 2 . . . . . . . . 4799 1 112 . 1 1 15 15 LEU HD21 H 1 0.812 . . 2 . . . . . . . . 4799 1 113 . 1 1 15 15 LEU HD22 H 1 0.812 . . 2 . . . . . . . . 4799 1 114 . 1 1 15 15 LEU HD23 H 1 0.812 . . 2 . . . . . . . . 4799 1 115 . 1 1 16 16 LYS H H 1 8.415 . . 1 . . . . . . . . 4799 1 116 . 1 1 16 16 LYS HA H 1 3.839 . . 1 . . . . . . . . 4799 1 117 . 1 1 16 16 LYS HB2 H 1 2.005 . . 2 . . . . . . . . 4799 1 118 . 1 1 16 16 LYS HB3 H 1 1.857 . . 2 . . . . . . . . 4799 1 119 . 1 1 16 16 LYS HG2 H 1 1.496 . . 2 . . . . . . . . 4799 1 120 . 1 1 16 16 LYS HG3 H 1 1.403 . . 2 . . . . . . . . 4799 1 121 . 1 1 16 16 LYS HD2 H 1 1.693 . . 1 . . . . . . . . 4799 1 122 . 1 1 16 16 LYS HD3 H 1 1.693 . . 1 . . . . . . . . 4799 1 123 . 1 1 16 16 LYS HE2 H 1 2.867 . . 1 . . . . . . . . 4799 1 124 . 1 1 16 16 LYS HE3 H 1 2.867 . . 1 . . . . . . . . 4799 1 125 . 1 1 16 16 LYS HZ1 H 1 7.160 . . 1 . . . . . . . . 4799 1 126 . 1 1 16 16 LYS HZ2 H 1 7.160 . . 1 . . . . . . . . 4799 1 127 . 1 1 16 16 LYS HZ3 H 1 7.160 . . 1 . . . . . . . . 4799 1 128 . 1 1 17 17 SER H H 1 8.032 . . 1 . . . . . . . . 4799 1 129 . 1 1 17 17 SER HA H 1 4.201 . . 1 . . . . . . . . 4799 1 130 . 1 1 17 17 SER HB2 H 1 4.038 . . 2 . . . . . . . . 4799 1 131 . 1 1 17 17 SER HB3 H 1 4.012 . . 2 . . . . . . . . 4799 1 132 . 1 1 18 18 GLU H H 1 8.113 . . 1 . . . . . . . . 4799 1 133 . 1 1 18 18 GLU HA H 1 4.271 . . 1 . . . . . . . . 4799 1 134 . 1 1 18 18 GLU HB2 H 1 2.209 . . 2 . . . . . . . . 4799 1 135 . 1 1 18 18 GLU HB3 H 1 2.118 . . 2 . . . . . . . . 4799 1 136 . 1 1 18 18 GLU HG2 H 1 2.645 . . 2 . . . . . . . . 4799 1 137 . 1 1 18 18 GLU HG3 H 1 2.305 . . 2 . . . . . . . . 4799 1 138 . 1 1 19 19 ALA H H 1 8.355 . . 1 . . . . . . . . 4799 1 139 . 1 1 19 19 ALA HA H 1 4.057 . . 1 . . . . . . . . 4799 1 140 . 1 1 19 19 ALA HB1 H 1 1.498 . . 1 . . . . . . . . 4799 1 141 . 1 1 19 19 ALA HB2 H 1 1.498 . . 1 . . . . . . . . 4799 1 142 . 1 1 19 19 ALA HB3 H 1 1.498 . . 1 . . . . . . . . 4799 1 143 . 1 1 20 20 VAL H H 1 8.051 . . 1 . . . . . . . . 4799 1 144 . 1 1 20 20 VAL HA H 1 3.775 . . 1 . . . . . . . . 4799 1 145 . 1 1 20 20 VAL HB H 1 2.192 . . 1 . . . . . . . . 4799 1 146 . 1 1 20 20 VAL HG11 H 1 1.071 . . 2 . . . . . . . . 4799 1 147 . 1 1 20 20 VAL HG12 H 1 1.071 . . 2 . . . . . . . . 4799 1 148 . 1 1 20 20 VAL HG13 H 1 1.071 . . 2 . . . . . . . . 4799 1 149 . 1 1 20 20 VAL HG21 H 1 0.952 . . 2 . . . . . . . . 4799 1 150 . 1 1 20 20 VAL HG22 H 1 0.952 . . 2 . . . . . . . . 4799 1 151 . 1 1 20 20 VAL HG23 H 1 0.952 . . 2 . . . . . . . . 4799 1 152 . 1 1 21 21 ARG H H 1 7.742 . . 1 . . . . . . . . 4799 1 153 . 1 1 21 21 ARG HA H 1 4.090 . . 1 . . . . . . . . 4799 1 154 . 1 1 21 21 ARG HB2 H 1 1.782 . . 2 . . . . . . . . 4799 1 155 . 1 1 21 21 ARG HB3 H 1 1.673 . . 2 . . . . . . . . 4799 1 156 . 1 1 21 21 ARG HG2 H 1 1.591 . . 2 . . . . . . . . 4799 1 157 . 1 1 21 21 ARG HG3 H 1 1.454 . . 2 . . . . . . . . 4799 1 158 . 1 1 21 21 ARG HD2 H 1 3.128 . . 1 . . . . . . . . 4799 1 159 . 1 1 21 21 ARG HD3 H 1 3.128 . . 1 . . . . . . . . 4799 1 160 . 1 1 21 21 ARG HE H 1 7.120 . . 1 . . . . . . . . 4799 1 161 . 1 1 22 22 HIS H H 1 7.933 . . 1 . . . . . . . . 4799 1 162 . 1 1 22 22 HIS HA H 1 4.564 . . 1 . . . . . . . . 4799 1 163 . 1 1 22 22 HIS HB2 H 1 3.396 . . 2 . . . . . . . . 4799 1 164 . 1 1 22 22 HIS HB3 H 1 3.054 . . 2 . . . . . . . . 4799 1 165 . 1 1 22 22 HIS HD2 H 1 7.614 . . 1 . . . . . . . . 4799 1 166 . 1 1 22 22 HIS HE1 H 1 8.753 . . 1 . . . . . . . . 4799 1 167 . 1 1 23 23 NH2 HN1 H 1 7.328 . . 2 . . . . . . . . 4799 1 168 . 1 1 23 23 NH2 HN2 H 1 7.182 . . 2 . . . . . . . . 4799 1 stop_ save_