################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18427 _Assigned_chem_shift_list.ID 1 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.1 _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' . . . 18427 1 5 '2D 1H-1H NOESY' . . . 18427 1 6 '2D 1H-1H TOCSY' . . . 18427 1 8 '2D 1H-1H NOESY' . . . 18427 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 CFL H1' H 1 5.950 . . . . . . A 1 CFL H1' . 18427 1 2 . 1 1 1 1 CFL H2' H 1 5.360 . . . . . . A 1 CFL H2' . 18427 1 3 . 1 1 1 1 CFL H4' H 1 4.154 . . . . . . A 1 CFL H4' . 18427 1 4 . 1 1 1 1 CFL H5 H 1 5.961 . . 1 . . . A 1 CFL H5 . 18427 1 5 . 1 1 1 1 CFL H5'1 H 1 3.844 . . . . . . A 1 CFL H5'1 . 18427 1 6 . 1 1 1 1 CFL H5'2 H 1 3.926 . . 2 . . . A 1 CFL H5'2 . 18427 1 7 . 1 1 1 1 CFL H6 H 1 7.641 . . 1 . . . A 1 CFL H6 . 18427 1 8 . 1 1 1 1 CFL HN41 H 1 8.201 . . 2 . . . A 1 CFL HN41 . 18427 1 9 . 1 1 1 1 CFL F F 19 -120.488 . . . . . . A 1 CFL F . 18427 1 10 . 1 1 2 2 GFL H1' H 1 5.961 . . . . . . A 2 GFL H1' . 18427 1 11 . 1 1 2 2 GFL H2' H 1 5.537 . . . . . . A 2 GFL H2' . 18427 1 12 . 1 1 2 2 GFL H3' H 1 4.993 . . . . . . A 2 GFL H3' . 18427 1 13 . 1 1 2 2 GFL H4' H 1 4.285 . . . . . . A 2 GFL H4' . 18427 1 14 . 1 1 2 2 GFL H8 H 1 7.624 . . 1 . . . A 2 GFL H8 . 18427 1 15 . 1 1 2 2 GFL HN1 H 1 13.010 . . 1 . . . A 2 GFL HN1 . 18427 1 16 . 1 1 2 2 GFL F F 19 -119.468 . . . . . . A 2 GFL F . 18427 1 17 . 1 1 3 3 CFL H1' H 1 5.802 . . . . . . A 3 CFL H1' . 18427 1 18 . 1 1 3 3 CFL H2' H 1 5.410 . . . . . . A 3 CFL H2' . 18427 1 19 . 1 1 3 3 CFL H4' H 1 4.186 . . . . . . A 3 CFL H4' . 18427 1 20 . 1 1 3 3 CFL H5 H 1 5.218 . . 1 . . . A 3 CFL H5 . 18427 1 21 . 1 1 3 3 CFL H6 H 1 7.151 . . 1 . . . A 3 CFL H6 . 18427 1 22 . 1 1 3 3 CFL HN41 H 1 8.599 . . 2 . . . A 3 CFL HN41 . 18427 1 23 . 1 1 3 3 CFL HN42 H 1 6.640 . . 2 . . . A 3 CFL HN42 . 18427 1 24 . 1 1 3 3 CFL F F 19 -118.451 . . . . . . A 3 CFL F . 18427 1 25 . 1 1 4 4 GFL H1' H 1 5.835 . . . . . . A 4 GFL H1' . 18427 1 26 . 1 1 4 4 GFL H2' H 1 5.579 . . . . . . A 4 GFL H2' . 18427 1 27 . 1 1 4 4 GFL H3' H 1 4.982 . . . . . . A 4 GFL H3' . 18427 1 28 . 1 1 4 4 GFL H4' H 1 4.239 . . . . . . A 4 GFL H4' . 18427 1 29 . 1 1 4 4 GFL H8 H 1 7.427 . . 1 . . . A 4 GFL H8 . 18427 1 30 . 1 1 4 4 GFL HN1 H 1 12.490 . . 1 . . . A 4 GFL HN1 . 18427 1 31 . 1 1 4 4 GFL F F 19 -119.213 . . . . . . A 4 GFL F . 18427 1 32 . 1 1 5 5 A5O H1' H 1 6.012 . . . . . . A 5 A5O H1' . 18427 1 33 . 1 1 5 5 A5O H2 H 1 7.284 . . 1 . . . A 5 A5O H2 . 18427 1 34 . 1 1 5 5 A5O H2' H 1 4.805 . . . . . . A 5 A5O H2' . 18427 1 35 . 1 1 5 5 A5O H8 H 1 7.679 . . 1 . . . A 5 A5O H8 . 18427 1 36 . 1 1 6 6 A5O H1' H 1 5.806 . . . . . . A 6 A5O H1' . 18427 1 37 . 1 1 6 6 A5O H2 H 1 7.402 . . 1 . . . A 6 A5O H2 . 18427 1 38 . 1 1 6 6 A5O H2' H 1 4.615 . . . . . . A 6 A5O H2' . 18427 1 39 . 1 1 6 6 A5O H3' H 1 4.452 . . . . . . A 6 A5O H3' . 18427 1 40 . 1 1 6 6 A5O H4' H 1 4.365 . . . . . . A 6 A5O H4' . 18427 1 41 . 1 1 6 6 A5O H8 H 1 7.327 . . 1 . . . A 6 A5O H8 . 18427 1 42 . 1 1 7 7 UAR H1' H 1 5.712 . . . . . . A 7 UAR H1' . 18427 1 43 . 1 1 7 7 UAR H2' H 1 4.409 . . . . . . A 7 UAR H2' . 18427 1 44 . 1 1 7 7 UAR H3 H 1 14.029 . . 1 . . . A 7 UAR H3 . 18427 1 45 . 1 1 7 7 UAR H4' H 1 4.021 . . . . . . A 7 UAR H4' . 18427 1 46 . 1 1 7 7 UAR H5 H 1 5.419 . . 1 . . . A 7 UAR H5 . 18427 1 47 . 1 1 7 7 UAR H6 H 1 7.171 . . 1 . . . A 7 UAR H6 . 18427 1 48 . 1 1 8 8 UAR H1' H 1 5.851 . . . . . . A 8 UAR H1' . 18427 1 49 . 1 1 8 8 UAR H2' H 1 4.437 . . . . . . A 8 UAR H2' . 18427 1 50 . 1 1 8 8 UAR H3 H 1 13.839 . . 1 . . . A 8 UAR H3 . 18427 1 51 . 1 1 8 8 UAR H4' H 1 4.143 . . . . . . A 8 UAR H4' . 18427 1 52 . 1 1 8 8 UAR H5 H 1 5.123 . . 1 . . . A 8 UAR H5 . 18427 1 53 . 1 1 8 8 UAR H6 H 1 7.321 . . 1 . . . A 8 UAR H6 . 18427 1 54 . 1 1 9 9 CFL H1' H 1 5.920 . . . . . . A 9 CFL H1' . 18427 1 55 . 1 1 9 9 CFL H2' H 1 5.481 . . . . . . A 9 CFL H2' . 18427 1 56 . 1 1 9 9 CFL H5 H 1 5.843 . . 1 . . . A 9 CFL H5 . 18427 1 57 . 1 1 9 9 CFL H6 H 1 7.027 . . 1 . . . A 9 CFL H6 . 18427 1 58 . 1 1 9 9 CFL HN41 H 1 8.652 . . 2 . . . A 9 CFL HN41 . 18427 1 59 . 1 1 9 9 CFL HN42 H 1 6.942 . . 2 . . . A 9 CFL HN42 . 18427 1 60 . 1 1 10 10 GFL H1' H 1 5.895 . . . . . . A 10 GFL H1' . 18427 1 61 . 1 1 10 10 GFL H2' H 1 5.570 . . . . . . A 10 GFL H2' . 18427 1 62 . 1 1 10 10 GFL H3' H 1 5.002 . . . . . . A 10 GFL H3' . 18427 1 63 . 1 1 10 10 GFL H4' H 1 4.037 . . . . . . A 10 GFL H4' . 18427 1 64 . 1 1 10 10 GFL H8 H 1 7.478 . . 1 . . . A 10 GFL H8 . 18427 1 65 . 1 1 10 10 GFL HN1 H 1 12.865 . . 1 . . . A 10 GFL HN1 . 18427 1 66 . 1 1 10 10 GFL F F 19 -118.578 . . . . . . A 10 GFL F . 18427 1 67 . 1 1 11 11 CFL H1' H 1 5.860 . . . . . . A 11 CFL H1' . 18427 1 68 . 1 1 11 11 CFL H2' H 1 5.419 . . . . . . A 11 CFL H2' . 18427 1 69 . 1 1 11 11 CFL H5 H 1 5.283 . . 1 . . . A 11 CFL H5 . 18427 1 70 . 1 1 11 11 CFL H6 H 1 7.143 . . 1 . . . A 11 CFL H6 . 18427 1 71 . 1 1 11 11 CFL HN41 H 1 8.663 . . 2 . . . A 11 CFL HN41 . 18427 1 72 . 1 1 11 11 CFL HN42 H 1 6.775 . . 2 . . . A 11 CFL HN42 . 18427 1 73 . 1 1 11 11 CFL F F 19 -117.822 . . . . . . A 11 CFL F . 18427 1 74 . 1 1 12 12 GFL H1' H 1 6.147 . . . . . . A 12 GFL H1' . 18427 1 75 . 1 1 12 12 GFL H2' H 1 5.133 . . . . . . A 12 GFL H2' . 18427 1 76 . 1 1 12 12 GFL H3' H 1 4.633 . . . . . . A 12 GFL H3' . 18427 1 77 . 1 1 12 12 GFL H4' H 1 4.034 . . . . . . A 12 GFL H4' . 18427 1 78 . 1 1 12 12 GFL H8 H 1 7.506 . . 1 . . . A 12 GFL H8 . 18427 1 79 . 1 1 12 12 GFL F F 19 -118.553 . . . . . . A 12 GFL F . 18427 1 stop_ save_