################################### # 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_D_1300061867_cs_P1.str.V1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode D_1300061867_cs_P1.str.V1 _Assigned_chem_shift_list.Entry_ID 36774 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 NOESY' 1 $sample_1 isotropic 36774 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 36774 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 DC H1' H 1 5.72 0.08 . 1 . . . . A 1 DC H1' . 36774 1 2 . 1 . 1 1 1 DC H2' H 1 1.84 0.04 . 1 . . . . A 1 DC H2' . 36774 1 3 . 1 . 1 1 1 DC H2'' H 1 2.65 0.08 . 1 . . . . A 1 DC H2'' . 36774 1 4 . 1 . 1 1 1 DC H3' H 1 4.20 0.01 . 1 . . . . A 1 DC H3' . 36774 1 5 . 1 . 1 1 1 DC H4' H 1 3.75 0.06 . 1 . . . . A 1 DC H4' . 36774 1 6 . 1 . 1 1 1 DC H41 H 1 8.35 0.014 . 1 . . . . A 1 DC H41 . 36774 1 7 . 1 . 1 1 1 DC H42 H 1 6.58 0.058 . 1 . . . . A 1 DC H42 . 36774 1 8 . 1 . 1 1 1 DC H5' H 1 2.61 0.05 . 1 . . . . A 1 DC H5' . 36774 1 9 . 1 . 1 1 1 DC H5'' H 1 3.28 0.07 . 1 . . . . A 1 DC H5'' . 36774 1 10 . 1 . 1 1 1 DC H6 H 1 7.47 0.05 . 1 . . . . A 1 DC H6 . 36774 1 11 . 1 . 1 3 3 DC H1' H 1 5.82 0.017 . 4 1 . . . A 3 DC H1' . 36774 1 12 . 1 . 1 3 3 DC H2' H 1 1.85 0.018 . 2 . . . . A 3 DC H2' . 36774 1 13 . 1 . 1 3 3 DC H2'' H 1 2.68 0.043 . 2 . . . . A 3 DC H2'' . 36774 1 14 . 1 . 1 3 3 DC H3' H 1 4.80 0.075 . 4 1 . . . A 3 DC H3' . 36774 1 15 . 1 . 1 3 3 DC H4' H 1 4.30 0.043 . 1 . . . . A 3 DC H4' . 36774 1 16 . 1 . 1 3 3 DC H41 H 1 8.29 0.014 . 2 . . . . A 3 DC H41 . 36774 1 17 . 1 . 1 3 3 DC H42 H 1 6.58 0.058 . 2 . . . . A 3 DC H42 . 36774 1 18 . 1 . 1 3 3 DC H5' H 1 2.88 0.027 . 2 . . . . A 3 DC H5' . 36774 1 19 . 1 . 1 3 3 DC H5'' H 1 3.73 0.036 . 2 . . . . A 3 DC H5'' . 36774 1 20 . 1 . 1 3 3 DC H6 H 1 7.44 0.074 . 1 . . . . A 3 DC H6 . 36774 1 21 . 1 . 1 4 4 A1MA9 H1' H 1 6.37 0.085 . 4 2 . . . A 4 A1MA9 H1' . 36774 1 22 . 1 . 1 4 4 A1MA9 H2' H 1 5.47 0.058 . 4 2 . . . A 4 A1MA9 H2' . 36774 1 23 . 1 . 1 4 4 A1MA9 H3' H 1 5.23 0.018 . 4 2 . . . A 4 A1MA9 H3' . 36774 1 24 . 1 . 1 4 4 A1MA9 H4' H 1 4.35 0.052 . 4 2 . . . A 4 A1MA9 H4' . 36774 1 25 . 1 . 1 4 4 A1MA9 H5'' H 1 4.33 0.037 . 4 2 . . . A 4 A1MA9 H5'' . 36774 1 26 . 1 . 1 5 5 DC H1' H 1 5.63 0.059 . 1 . . . . A 5 DC H1' . 36774 1 27 . 1 . 1 5 5 DC H2' H 1 1.74 0.031 . 2 . . . . A 5 DC H2' . 36774 1 28 . 1 . 1 5 5 DC H2'' H 1 2.66 0.094 . 2 . . . . A 5 DC H2'' . 36774 1 29 . 1 . 1 5 5 DC H3' H 1 4.72 0.075 . 1 . . . . A 5 DC H3' . 36774 1 30 . 1 . 1 5 5 DC H4' H 1 4.34 0.024 . 1 . . . . A 5 DC H4' . 36774 1 31 . 1 . 1 5 5 DC H41 H 1 8.40 0.042 . 2 . . . . A 5 DC H41 . 36774 1 32 . 1 . 1 5 5 DC H42 H 1 6.61 0.052 . 2 . . . . A 5 DC H42 . 36774 1 33 . 1 . 1 5 5 DC H5' H 1 2.81 0.048 . 2 . . . . A 5 DC H5' . 36774 1 34 . 1 . 1 5 5 DC H5'' H 1 3.84 0.065 . 2 . . . . A 5 DC H5'' . 36774 1 35 . 1 . 1 5 5 DC H6 H 1 7.99 0.047 . 1 . . . . A 5 DC H6 . 36774 1 36 . 1 . 1 6 6 DG H1 H 1 12.34 0.093 . 6 . . . . A 6 DG H1 . 36774 1 37 . 1 . 1 6 6 DG H1' H 1 6.43 0.055 . 6 . . . . A 6 DG H1' . 36774 1 38 . 1 . 1 6 6 DG H2' H 1 3.28 0.081 . 6 . . . . A 6 DG H2' . 36774 1 39 . 1 . 1 6 6 DG H3' H 1 5.16 0.076 . 6 . . . . A 6 DG H3' . 36774 1 40 . 1 . 1 6 6 DG H4' H 1 4.28 0.051 . 6 . . . . A 6 DG H4' . 36774 1 41 . 1 . 1 6 6 DG H5' H 1 4.31 0.027 . 6 . . . . A 6 DG H5' . 36774 1 42 . 1 . 1 6 6 DG H5'' H 1 4.24 0.093 . 6 . . . . A 6 DG H5'' . 36774 1 43 . 3 . 2 1 1 A1MA8 H1 H 1 13.16 0.09 . 1 . . . . A 101 A1MA8 H1 . 36774 1 44 . 3 . 2 1 1 A1MA8 H1' H 1 6.31 0.012 . 1 . . . . A 101 A1MA8 H1' . 36774 1 45 . 3 . 2 1 1 A1MA8 H2' H 1 2.64 0.03 . 2 . . . . A 101 A1MA8 H2' . 36774 1 46 . 3 . 2 1 1 A1MA8 H2'' H 1 2.63 0.03 . 2 . . . . A 101 A1MA8 H2'' . 36774 1 47 . 3 . 2 1 1 A1MA8 H3' H 1 5.07 0.01 . 1 . . . . A 101 A1MA8 H3' . 36774 1 48 . 3 . 2 1 1 A1MA8 H4' H 1 3.94 0.025 . 1 . . . . A 101 A1MA8 H4' . 36774 1 49 . 3 . 2 1 1 A1MA8 H5' H 1 4.30 0.039 . 2 . . . . A 101 A1MA8 H5' . 36774 1 50 . 3 . 2 1 1 A1MA8 H5'' H 1 4.13 0.024 . 2 . . . . A 101 A1MA8 H5'' . 36774 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 11 36774 1 1 14 36774 1 2 21 36774 1 2 22 36774 1 2 23 36774 1 2 24 36774 1 2 25 36774 1 stop_ save_