################################### # 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 50247 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'non-exchangeable protons and 31P' _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' . . . 50247 1 2 '2D 1H-13C HSQC' . . . 50247 1 3 '2D 1H-31H COSY' . . . 50247 1 4 '2D DQF-COSY' . . . 50247 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 2 $software_2 . . 50247 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 U H1' H 1 5.336 0.01 . 1 . . . . . 1 U H1' . 50247 1 2 . 1 . 1 1 1 U H2' H 1 3.844 0.01 . 1 . . . . . 1 U H2' . 50247 1 3 . 1 . 1 1 1 U H3' H 1 4.558 0.01 . 1 . . . . . 1 U H3' . 50247 1 4 . 1 . 1 1 1 U H4' H 1 4.321 0.01 . 1 . . . . . 1 U H4' . 50247 1 5 . 1 . 1 1 1 U H5 H 1 5.722 0.01 . 1 . . . . . 1 U H5 . 50247 1 6 . 1 . 1 1 1 U H5' H 1 4.045 0.01 . 2 . . . . . 1 U H5' . 50247 1 7 . 1 . 1 1 1 U H5'' H 1 4.216 0.01 . 2 . . . . . 1 U H5'' . 50247 1 8 . 1 . 1 1 1 U H6 H 1 7.961 0.01 . 1 . . . . . 1 U H6 . 50247 1 9 . 1 . 1 1 1 U P P 31 -0.814 0.05 . 1 . . . . . 1 U P . 50247 1 10 . 1 . 1 2 2 G H1' H 1 5.904 0.01 . 1 . . . . . 2 G H1' . 50247 1 11 . 1 . 1 2 2 G H2' H 1 5.075 0.01 . 1 . . . . . 2 G H2' . 50247 1 12 . 1 . 1 2 2 G H3' H 1 4.941 0.01 . 1 . . . . . 2 G H3' . 50247 1 13 . 1 . 1 2 2 G H4' H 1 4.614 0.01 . 1 . . . . . 2 G H4' . 50247 1 14 . 1 . 1 2 2 G H5' H 1 4.167 0.01 . 2 . . . . . 2 G H5' . 50247 1 15 . 1 . 1 2 2 G H5'' H 1 4.378 0.01 . 2 . . . . . 2 G H5'' . 50247 1 16 . 1 . 1 2 2 G H8 H 1 8.311 0.01 . 1 . . . . . 2 G H8 . 50247 1 17 . 1 . 1 2 2 G P P 31 -5.069 0.05 . 1 . . . . . 2 G P . 50247 1 18 . 1 . 1 3 3 G H1' H 1 6.259 0.01 . 1 . . . . . 3 G H1' . 50247 1 19 . 1 . 1 3 3 G H2' H 1 4.861 0.01 . 1 . . . . . 3 G H2' . 50247 1 20 . 1 . 1 3 3 G H3' H 1 4.373 0.01 . 1 . . . . . 3 G H3' . 50247 1 21 . 1 . 1 3 3 G H4' H 1 4.732 0.01 . 1 . . . . . 3 G H4' . 50247 1 22 . 1 . 1 3 3 G H5'' H 1 4.601 0.01 . 2 . . . . . 3 G H5'' . 50247 1 23 . 1 . 1 3 3 G H8 H 1 8.163 0.01 . 1 . . . . . 3 G H8 . 50247 1 24 . 1 . 1 3 3 G P P 31 -2.066 0.05 . 1 . . . . . 3 G P . 50247 1 25 . 1 . 1 4 4 U H1' H 1 5.430 0.01 . 1 . . . . . 4 U H1' . 50247 1 26 . 1 . 1 4 4 U H2' H 1 4.260 0.01 . 1 . . . . . 4 U H2' . 50247 1 27 . 1 . 1 4 4 U H3' H 1 4.410 0.01 . 1 . . . . . 4 U H3' . 50247 1 28 . 1 . 1 4 4 U H4' H 1 4.534 0.01 . 1 . . . . . 4 U H4' . 50247 1 29 . 1 . 1 4 4 U H5 H 1 4.619 0.01 . 1 . . . . . 4 U H5 . 50247 1 30 . 1 . 1 4 4 U H6 H 1 7.342 0.01 . 1 . . . . . 4 U H6 . 50247 1 31 . 1 . 1 4 4 U P P 31 -2.942 0.05 . 1 . . . . . 4 U P . 50247 1 32 . 1 . 1 5 5 G H1' H 1 5.856 0.01 . 1 . . . . . 5 G H1' . 50247 1 33 . 1 . 1 5 5 G H2' H 1 4.350 0.01 . 1 . . . . . 5 G H2' . 50247 1 34 . 1 . 1 5 5 G H3' H 1 4.974 0.01 . 1 . . . . . 5 G H3' . 50247 1 35 . 1 . 1 5 5 G H4' H 1 4.523 0.01 . 1 . . . . . 5 G H4' . 50247 1 36 . 1 . 1 5 5 G H5' H 1 4.210 0.01 . 2 . . . . . 5 G H5' . 50247 1 37 . 1 . 1 5 5 G H5'' H 1 4.710 0.01 . 2 . . . . . 5 G H5'' . 50247 1 38 . 1 . 1 5 5 G H8 H 1 8.438 0.01 . 1 . . . . . 5 G H8 . 50247 1 39 . 1 . 1 5 5 G P P 31 -5.138 0.05 . 1 . . . . . 5 G P . 50247 1 40 . 1 . 1 6 6 G H1' H 1 6.167 0.01 . 1 . . . . . 6 G H1' . 50247 1 41 . 1 . 1 6 6 G H2' H 1 4.359 0.01 . 1 . . . . . 6 G H2' . 50247 1 42 . 1 . 1 6 6 G H3' H 1 4.742 0.01 . 1 . . . . . 6 G H3' . 50247 1 43 . 1 . 1 6 6 G H4' H 1 4.491 0.01 . 1 . . . . . 6 G H4' . 50247 1 44 . 1 . 1 6 6 G H5' H 1 4.139 0.01 . 2 . . . . . 6 G H5' . 50247 1 45 . 1 . 1 6 6 G H5'' H 1 4.669 0.01 . 2 . . . . . 6 G H5'' . 50247 1 46 . 1 . 1 6 6 G H8 H 1 7.788 0.01 . 1 . . . . . 6 G H8 . 50247 1 47 . 1 . 1 6 6 G P P 31 -4.305 0.05 . 1 . . . . . 6 G P . 50247 1 48 . 1 . 1 7 7 LLT H1' H 1 6.051 0.01 . 1 . . . . . 7 T H1' . 50247 1 49 . 1 . 1 7 7 LLT H2' H 1 2.072 0.01 . 1 . . . . . 7 T H2' . 50247 1 50 . 1 . 1 7 7 LLT H2'' H 1 2.242 0.01 . 1 . . . . . 7 T H2'' . 50247 1 51 . 1 . 1 7 7 LLT H3' H 1 4.456 0.01 . 1 . . . . . 7 T H3' . 50247 1 52 . 1 . 1 7 7 LLT H4' H 1 4.052 0.01 . 1 . . . . . 7 T H4' . 50247 1 53 . 1 . 1 7 7 LLT H5 H 1 5.131 0.01 . 1 . . . . . 7 T H5 . 50247 1 54 . 1 . 1 7 7 LLT H5' H 1 4.046 0.01 . 2 . . . . . 7 T H5' . 50247 1 55 . 1 . 1 7 7 LLT H5'' H 1 4.174 0.01 . 2 . . . . . 7 T H5'' . 50247 1 56 . 1 . 1 7 7 LLT H6 H 1 7.455 0.01 . 1 . . . . . 7 T H6 . 50247 1 57 . 1 . 1 7 7 LLT H7 H 1 1.603 0.01 . 1 . . . . . 7 T H7 . 50247 1 58 . 1 . 1 7 7 LLT P P 31 -3.889 0.05 . 1 . . . . . 7 T P . 50247 1 stop_ save_