################################### # 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_chemical_shift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift _Assigned_chem_shift_list.Entry_ID 6145 _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 $sample_1 . 6145 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 ALA HA H 1 4.424 0.03 . 1 . . . . . . . . 6145 1 2 . 1 1 1 1 ALA HB1 H 1 1.341 0.03 . 1 . . . . . . . . 6145 1 3 . 1 1 1 1 ALA HB2 H 1 1.341 0.03 . 1 . . . . . . . . 6145 1 4 . 1 1 1 1 ALA HB3 H 1 1.341 0.03 . 1 . . . . . . . . 6145 1 5 . 1 1 2 2 DGL H H 1 8.068 0.03 . 1 . . . . . . . . 6145 1 6 . 1 1 2 2 DGL HA H 1 4.016 0.03 . 1 . . . . . . . . 6145 1 7 . 1 1 2 2 DGL HB2 H 1 1.785 0.03 . 2 . . . . . . . . 6145 1 8 . 1 1 2 2 DGL HB1 H 1 1.970 0.03 . 2 . . . . . . . . 6145 1 9 . 1 1 2 2 DGL HG2 H 1 1.786 0.03 . 2 . . . . . . . . 6145 1 10 . 1 1 2 2 DGL HG1 H 1 1.786 0.03 . 2 . . . . . . . . 6145 1 11 . 1 1 3 3 LYS H H 1 8.528 0.03 . 1 . . . . . . . . 6145 1 12 . 1 1 3 3 LYS HA H 1 4.234 0.03 . 1 . . . . . . . . 6145 1 13 . 1 1 3 3 LYS HB3 H 1 1.995 0.03 . 2 . . . . . . . . 6145 1 14 . 1 1 3 3 LYS HB2 H 1 2.263 0.03 . 2 . . . . . . . . 6145 1 15 . 1 1 3 3 LYS HG3 H 1 1.363 0.03 . 1 . . . . . . . . 6145 1 16 . 1 1 3 3 LYS HG2 H 1 1.363 0.03 . 1 . . . . . . . . 6145 1 17 . 1 1 3 3 LYS HD3 H 1 1.594 0.03 . 2 . . . . . . . . 6145 1 18 . 1 1 3 3 LYS HD2 H 1 1.709 0.03 . 2 . . . . . . . . 6145 1 19 . 1 1 3 3 LYS HE3 H 1 2.697 0.03 . 1 . . . . . . . . 6145 1 20 . 1 1 3 3 LYS HE2 H 1 2.697 0.03 . 1 . . . . . . . . 6145 1 21 . 1 1 4 4 DAL H H 1 8.971 0.03 . 1 . . . . . . . . 6145 1 22 . 1 1 4 4 DAL HA H 1 4.167 0.03 . 1 . . . . . . . . 6145 1 23 . 1 1 4 4 DAL HB1 H 1 1.225 0.03 . 1 . . . . . . . . 6145 1 24 . 1 1 5 5 DAL H H 1 8.156 0.03 . 1 . . . . . . . . 6145 1 25 . 1 1 5 5 DAL HA H 1 3.806 0.03 . 1 . . . . . . . . 6145 1 26 . 1 1 5 5 DAL HB1 H 1 1.202 0.03 . 1 . . . . . . . . 6145 1 27 . 1 1 6 6 NAG H1 H 1 4.735 0.03 . 1 . . . . . . . . 6145 1 28 . 1 1 6 6 NAG H2 H 1 3.056 0.03 . 1 . . . . . . . . 6145 1 29 . 1 1 6 6 NAG H3 H 1 3.249 0.03 . 1 . . . . . . . . 6145 1 30 . 1 1 6 6 NAG H4 H 1 3.054 0.03 . 1 . . . . . . . . 6145 1 31 . 1 1 6 6 NAG H5 H 1 3.056 0.03 . 1 . . . . . . . . 6145 1 32 . 1 1 6 6 NAG H61 H 1 3.617 0.03 . 9 . . . . . . . . 6145 1 33 . 1 1 6 6 NAG H62 H 1 3.451 0.03 . 9 . . . . . . . . 6145 1 34 . 1 1 7 7 MUB H1 H 1 5.221 0.03 . 1 . . . . . . . . 6145 1 35 . 1 1 7 7 MUB H2 H 1 3.660 0.03 . 1 . . . . . . . . 6145 1 36 . 1 1 7 7 MUB H3 H 1 3.456 0.03 . 1 . . . . . . . . 6145 1 37 . 1 1 7 7 MUB H4 H 1 4.054 0.03 . 1 . . . . . . . . 6145 1 38 . 1 1 7 7 MUB H5 H 1 3.945 0.03 . 1 . . . . . . . . 6145 1 39 . 1 1 7 7 MUB H61 H 1 3.601 0.03 . 1 . . . . . . . . 6145 1 40 . 1 1 7 7 MUB H62 H 1 3.377 0.03 . 1 . . . . . . . . 6145 1 41 . 1 1 7 7 MUB H81 H 1 1.837 0.03 . 4 . . . . . . . . 6145 1 42 . 1 1 7 7 MUB H82 H 1 1.837 0.03 . 4 . . . . . . . . 6145 1 43 . 1 1 7 7 MUB H83 H 1 1.837 0.03 . 4 . . . . . . . . 6145 1 44 . 1 1 7 7 MUB H111 H 1 1.117 0.03 . 4 . . . . . . . . 6145 1 45 . 1 1 7 7 MUB H112 H 1 1.117 0.03 . 4 . . . . . . . . 6145 1 46 . 1 1 7 7 MUB H113 H 1 1.117 0.03 . 4 . . . . . . . . 6145 1 47 . 1 1 8 8 POP PA P 31 -12.230 . . 1 . . . . . . . . 6145 1 48 . 1 1 8 8 POP PB P 31 -10.930 . . 1 . . . . . . . . 6145 1 49 . 1 1 9 9 TPLi H11 H 1 4.294 0.03 . 1 . . . . . . . . 6145 1 50 . 1 1 9 9 TPLi H12 H 1 4.234 0.03 . 1 . . . . . . . . 6145 1 51 . 1 1 9 9 TPLi H2 H 1 5.276 0.03 . 1 . . . . . . . . 6145 1 52 . 1 1 9 9 TPLi H41 H 1 1.584 0.03 . 9 . . . . . . . . 6145 1 53 . 1 1 9 9 TPLi H42 H 1 1.584 0.03 . 9 . . . . . . . . 6145 1 54 . 1 1 9 9 TPLi H51 H 1 1.227 0.03 . 4 . . . . . . . . 6145 1 55 . 1 1 9 9 TPLi H52 H 1 1.227 0.03 . 4 . . . . . . . . 6145 1 56 . 1 1 9 9 TPLi H53 H 1 1.227 0.03 . 4 . . . . . . . . 6145 1 57 . 1 1 10 10 TPLi H11 H 1 2.046 0.03 . 9 . . . . . . . . 6145 1 58 . 1 1 10 10 TPLi H12 H 1 1.972 0.03 . 9 . . . . . . . . 6145 1 59 . 1 1 10 10 TPLi H2 H 1 5.103 0.03 . 1 . . . . . . . . 6145 1 60 . 1 1 10 10 TPLi H41 H 1 1.650 0.03 . 1 . . . . . . . . 6145 1 61 . 1 1 10 10 TPLi H42 H 1 1.570 0.03 . 1 . . . . . . . . 6145 1 62 . 1 1 11 11 TPLi H11 H 1 2.030 0.03 . 1 . . . . . . . . 6145 1 63 . 1 1 11 11 TPLi H12 H 1 1.961 0.03 . 1 . . . . . . . . 6145 1 64 . 1 1 11 11 TPLi H2 H 1 5.074 0.03 . 1 . . . . . . . . 6145 1 stop_ save_