################################### # 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 34867 _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' . . . 34867 1 2 '2D 1H-1H TOCSY' . . . 34867 1 3 '2D 1H-1H COSY' . . . 34867 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 CFL H1' H 1 5.767 0.002 . . . . . . A 1 CFL H1' . 34867 1 2 . 1 . 1 1 1 CFL H2' H 1 5.048 0.001 . . . . . . A 1 CFL H2' . 34867 1 3 . 1 . 1 1 1 CFL H3' H 1 4.573 0.002 . . . . . . A 1 CFL H3' . 34867 1 4 . 1 . 1 1 1 CFL H4' H 1 3.807 0.002 . . . . . . A 1 CFL H4' . 34867 1 5 . 1 . 1 1 1 CFL H5 H 1 5.837 0.001 . . . . . . A 1 CFL H5 . 34867 1 6 . 1 . 1 1 1 CFL H5'1 H 1 2.837 0.004 . . . . . . A 1 CFL H5'1 . 34867 1 7 . 1 . 1 1 1 CFL H5'2 H 1 3.081 0.003 . . . . . . A 1 CFL H5'2 . 34867 1 8 . 1 . 1 1 1 CFL H6 H 1 7.439 0.002 . . . . . . A 1 CFL H6 . 34867 1 9 . 1 . 1 1 1 CFL F F 19 -126.324 0.002 . . . . . . A 1 CFL F . 34867 1 10 . 1 . 1 1 1 CFL HN41 H 1 7.090 0.004 . . . . . . A 1 CFL HN41 . 34867 1 11 . 1 . 1 1 1 CFL HN42 H 1 8.279 0.003 . . . . . . A 1 CFL HN42 . 34867 1 12 . 1 . 1 2 2 GF2 H1' H 1 6.185 0.001 . . . . . . A 2 GF2 H1' . 34867 1 13 . 1 . 1 2 2 GF2 H2' H 1 5.236 0.002 . . . . . . A 2 GF2 H2' . 34867 1 14 . 1 . 1 2 2 GF2 H3' H 1 4.879 0.002 . . . . . . A 2 GF2 H3' . 34867 1 15 . 1 . 1 2 2 GF2 H4' H 1 4.295 0.001 . . . . . . A 2 GF2 H4' . 34867 1 16 . 1 . 1 2 2 GF2 H5' H 1 4.121 0.005 . . . . . . A 2 GF2 H5' . 34867 1 17 . 1 . 1 2 2 GF2 H5'A H 1 4.182 0.003 . . . . . . A 2 GF2 H5'A . 34867 1 18 . 1 . 1 2 2 GF2 H8 H 1 7.834 0.002 . . . . . . A 2 GF2 H8 . 34867 1 19 . 1 . 1 2 2 GF2 F F 19 -116.057 0.003 . . . . . . A 2 GF2 F . 34867 1 20 . 1 . 1 2 2 GF2 HN1 H 1 13.284 0.002 . . . . . . A 2 GF2 HN1 . 34867 1 21 . 1 . 1 2 2 GF2 HN2 H 1 6.084 0.000 . . . . . . A 2 GF2 HN2 . 34867 1 22 . 1 . 1 2 2 GF2 HN2A H 1 8.429 0.001 . . . . . . A 2 GF2 HN2A . 34867 1 23 . 1 . 1 3 3 CFL H1' H 1 5.656 0.001 . . . . . . A 3 CFL H1' . 34867 1 24 . 1 . 1 3 3 CFL H2' H 1 5.188 0.001 . . . . . . A 3 CFL H2' . 34867 1 25 . 1 . 1 3 3 CFL H3' H 1 4.892 0.000 . . . . . . A 3 CFL H3' . 34867 1 26 . 1 . 1 3 3 CFL H4' H 1 3.960 0.002 . . . . . . A 3 CFL H4' . 34867 1 27 . 1 . 1 3 3 CFL H5 H 1 5.097 0.002 . . . . . . A 3 CFL H5 . 34867 1 28 . 1 . 1 3 3 CFL H5'1 H 1 2.575 0.002 . . . . . . A 3 CFL H5'1 . 34867 1 29 . 1 . 1 3 3 CFL H5'2 H 1 3.762 0.002 . . . . . . A 3 CFL H5'2 . 34867 1 30 . 1 . 1 3 3 CFL H6 H 1 7.465 0.004 . . . . . . A 3 CFL H6 . 34867 1 31 . 1 . 1 3 3 CFL F F 19 -125.175 0.002 . . . . . . A 3 CFL F . 34867 1 32 . 1 . 1 3 3 CFL HN41 H 1 6.566 0.002 . . . . . . A 3 CFL HN41 . 34867 1 33 . 1 . 1 3 3 CFL HN42 H 1 8.332 0.003 . . . . . . A 3 CFL HN42 . 34867 1 34 . 1 . 1 4 4 GF2 H1' H 1 6.261 0.003 . . . . . . A 4 GF2 H1' . 34867 1 35 . 1 . 1 4 4 GF2 H2' H 1 5.324 0.002 . . . . . . A 4 GF2 H2' . 34867 1 36 . 1 . 1 4 4 GF2 H3' H 1 4.854 0.002 . . . . . . A 4 GF2 H3' . 34867 1 37 . 1 . 1 4 4 GF2 H4' H 1 4.322 0.002 . . . . . . A 4 GF2 H4' . 34867 1 38 . 1 . 1 4 4 GF2 H5' H 1 4.151 0.004 . . . . . . A 4 GF2 H5' . 34867 1 39 . 1 . 1 4 4 GF2 H5'A H 1 4.230 0.004 . . . . . . A 4 GF2 H5'A . 34867 1 40 . 1 . 1 4 4 GF2 H8 H 1 7.928 0.002 . . . . . . A 4 GF2 H8 . 34867 1 41 . 1 . 1 4 4 GF2 F F 19 -116.133 0.007 . . . . . . A 4 GF2 F . 34867 1 42 . 1 . 1 4 4 GF2 HN1 H 1 13.261 0.003 . . . . . . A 4 GF2 HN1 . 34867 1 43 . 1 . 1 4 4 GF2 HN2 H 1 5.974 0.000 . . . . . . A 4 GF2 HN2 . 34867 1 44 . 1 . 1 4 4 GF2 HN2A H 1 8.537 0.000 . . . . . . A 4 GF2 HN2A . 34867 1 45 . 1 . 1 5 5 CFL H1' H 1 5.911 0.004 . . . . . . A 5 CFL H1' . 34867 1 46 . 1 . 1 5 5 CFL H2' H 1 5.233 0.003 . . . . . . A 5 CFL H2' . 34867 1 47 . 1 . 1 5 5 CFL H3' H 1 4.963 0.002 . . . . . . A 5 CFL H3' . 34867 1 48 . 1 . 1 5 5 CFL H4' H 1 4.058 0.002 . . . . . . A 5 CFL H4' . 34867 1 49 . 1 . 1 5 5 CFL H5 H 1 5.258 0.004 . . . . . . A 5 CFL H5 . 34867 1 50 . 1 . 1 5 5 CFL H5'1 H 1 2.799 0.001 . . . . . . A 5 CFL H5'1 . 34867 1 51 . 1 . 1 5 5 CFL H5'2 H 1 3.767 0.003 . . . . . . A 5 CFL H5'2 . 34867 1 52 . 1 . 1 5 5 CFL H6 H 1 7.700 0.002 . . . . . . A 5 CFL H6 . 34867 1 53 . 1 . 1 5 5 CFL F F 19 -124.154 0.003 . . . . . . A 5 CFL F . 34867 1 54 . 1 . 1 5 5 CFL HN41 H 1 6.690 0.002 . . . . . . A 5 CFL HN41 . 34867 1 55 . 1 . 1 5 5 CFL HN42 H 1 8.522 0.002 . . . . . . A 5 CFL HN42 . 34867 1 56 . 1 . 1 6 6 GF2 H1' H 1 6.190 0.001 . . . . . . A 6 GF2 H1' . 34867 1 57 . 1 . 1 6 6 GF2 H2' H 1 5.606 0.001 . . . . . . A 6 GF2 H2' . 34867 1 58 . 1 . 1 6 6 GF2 H3' H 1 5.141 0.004 . . . . . . A 6 GF2 H3' . 34867 1 59 . 1 . 1 6 6 GF2 H4' H 1 4.252 0.002 . . . . . . A 6 GF2 H4' . 34867 1 60 . 1 . 1 6 6 GF2 H5' H 1 2.817 0.000 . . . . . . A 6 GF2 H5' . 34867 1 61 . 1 . 1 6 6 GF2 H5'A H 1 3.805 0.000 . . . . . . A 6 GF2 H5'A . 34867 1 62 . 1 . 1 6 6 GF2 H8 H 1 7.918 0.004 . . . . . . A 6 GF2 H8 . 34867 1 63 . 1 . 1 6 6 GF2 F F 19 -121.784 0.005 . . . . . . A 6 GF2 F . 34867 1 64 . 1 . 1 6 6 GF2 HN1 H 1 13.389 0.001 . . . . . . A 6 GF2 HN1 . 34867 1 65 . 1 . 1 6 6 GF2 HN2 H 1 6.007 0.000 . . . . . . A 6 GF2 HN2 . 34867 1 66 . 1 . 1 6 6 GF2 HN2A H 1 8.553 0.000 . . . . . . A 6 GF2 HN2A . 34867 1 stop_ save_