################################### # 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 31201 _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' . . . 31201 1 2 '2D DQF-COSY' . . . 31201 1 3 '2D 1H-1H NOESY' . . . 31201 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 G H1' H 1 5.691 0.00 . 1 . . . . A 1 G H1' . 31201 1 2 . 1 . 1 1 1 G H2' H 1 4.814 0.00 . 1 . . . . A 1 G H2' . 31201 1 3 . 1 . 1 1 1 G H3' H 1 4.642 0.00 . 1 . . . . A 1 G H3' . 31201 1 4 . 1 . 1 1 1 G H4' H 1 4.38 0.00 . 1 . . . . A 1 G H4' . 31201 1 5 . 1 . 1 1 1 G H8 H 1 8.031 0.00 . 1 . . . . A 1 G H8 . 31201 1 6 . 1 . 1 2 2 A H1' H 1 6.063 0.00 . 1 . . . . A 2 A H1' . 31201 1 7 . 1 . 1 2 2 A H2 H 1 7.82 0.00 . 1 . . . . A 2 A H2 . 31201 1 8 . 1 . 1 2 2 A H2' H 1 4.512 0.00 . 1 . . . . A 2 A H2' . 31201 1 9 . 1 . 1 2 2 A H3' H 1 4.777 0.00 . 1 . . . . A 2 A H3' . 31201 1 10 . 1 . 1 2 2 A H4' H 1 4.54 0.00 . 1 . . . . A 2 A H4' . 31201 1 11 . 1 . 1 2 2 A H8 H 1 8.177 0.00 . 1 . . . . A 2 A H8 . 31201 1 12 . 1 . 1 3 3 C H1' H 1 5.419 0.00 . 1 . . . . A 3 C H1' . 31201 1 13 . 1 . 1 3 3 C H2' H 1 4.317 0.00 . 1 . . . . A 3 C H2' . 31201 1 14 . 1 . 1 3 3 C H3' H 1 4.512 0.00 . 1 . . . . A 3 C H3' . 31201 1 15 . 1 . 1 3 3 C H4' H 1 4.406 0.00 . 1 . . . . A 3 C H4' . 31201 1 16 . 1 . 1 3 3 C H5 H 1 5.198 0.00 . 1 . . . . A 3 C H5 . 31201 1 17 . 1 . 1 3 3 C H6 H 1 7.599 0.00 . 1 . . . . A 3 C H6 . 31201 1 18 . 1 . 1 3 3 C H41 H 1 8.21 0.00 . 1 . . . . A 3 C H41 . 31201 1 19 . 1 . 1 3 3 C H42 H 1 6.9 0.00 . 1 . . . . A 3 C H42 . 31201 1 20 . 1 . 1 4 4 A H1' H 1 5.883 0.00 . 1 . . . . A 4 A H1' . 31201 1 21 . 1 . 1 4 4 A H2 H 1 7.03 0.00 . 1 . . . . A 4 A H2 . 31201 1 22 . 1 . 1 4 4 A H2' H 1 4.622 0.00 . 1 . . . . A 4 A H2' . 31201 1 23 . 1 . 1 4 4 A H3' H 1 4.71 0.00 . 1 . . . . A 4 A H3' . 31201 1 24 . 1 . 1 4 4 A H4' H 1 4.478 0.00 . 1 . . . . A 4 A H4' . 31201 1 25 . 1 . 1 4 4 A H8 H 1 7.971 0.00 . 1 . . . . A 4 A H8 . 31201 1 26 . 1 . 1 5 5 G H1 H 1 13.445 0.00 . 1 . . . . A 5 G H1 . 31201 1 27 . 1 . 1 5 5 G H1' H 1 5.545 0.00 . 1 . . . . A 5 G H1' . 31201 1 28 . 1 . 1 5 5 G H2' H 1 4.341 0.00 . 1 . . . . A 5 G H2' . 31201 1 29 . 1 . 1 5 5 G H3' H 1 4.388 0.00 . 1 . . . . A 5 G H3' . 31201 1 30 . 1 . 1 5 5 G H8 H 1 7.206 0.00 . 1 . . . . A 5 G H8 . 31201 1 31 . 1 . 1 6 6 C H1' H 1 5.349 0.00 . 1 . . . . A 6 C H1' . 31201 1 32 . 1 . 1 6 6 C H2' H 1 4.284 0.00 . 1 . . . . A 6 C H2' . 31201 1 33 . 1 . 1 6 6 C H3' H 1 4.496 0.00 . 1 . . . . A 6 C H3' . 31201 1 34 . 1 . 1 6 6 C H5 H 1 5.1 0.00 . 1 . . . . A 6 C H5 . 31201 1 35 . 1 . 1 6 6 C H6 H 1 7.423 0.00 . 1 . . . . A 6 C H6 . 31201 1 36 . 1 . 1 6 6 C H41 H 1 8.313 0.00 . 1 . . . . A 6 C H41 . 31201 1 37 . 1 . 1 6 6 C H42 H 1 6.763 0.00 . 1 . . . . A 6 C H42 . 31201 1 38 . 1 . 1 7 7 A H1' H 1 6.036 0.00 . 1 . . . . A 7 A H1' . 31201 1 39 . 1 . 1 7 7 A H2 H 1 7.891 0.00 . 1 . . . . A 7 A H2 . 31201 1 40 . 1 . 1 7 7 A H2' H 1 4.62 0.00 . 1 . . . . A 7 A H2' . 31201 1 41 . 1 . 1 7 7 A H3' H 1 4.654 0.00 . 1 . . . . A 7 A H3' . 31201 1 42 . 1 . 1 7 7 A H4' H 1 4.495 0.00 . 1 . . . . A 7 A H4' . 31201 1 43 . 1 . 1 7 7 A H8 H 1 8.151 0.00 . 1 . . . . A 7 A H8 . 31201 1 44 . 1 . 1 8 8 G H1 H 1 12.437 0.00 . 1 . . . . A 8 G H1 . 31201 1 45 . 1 . 1 8 8 G H1' H 1 5.549 0.00 . 1 . . . . A 8 G H1' . 31201 1 46 . 1 . 1 8 8 G H2' H 1 4.466 0.00 . 1 . . . . A 8 G H2' . 31201 1 47 . 1 . 1 8 8 G H3' H 1 4.289 0.00 . 1 . . . . A 8 G H3' . 31201 1 48 . 1 . 1 8 8 G H8 H 1 7.094 0.00 . 1 . . . . A 8 G H8 . 31201 1 49 . 1 . 1 9 9 C H1' H 1 5.45 0.00 . 1 . . . . A 9 C H1' . 31201 1 50 . 1 . 1 9 9 C H2' H 1 4.289 0.00 . 1 . . . . A 9 C H2' . 31201 1 51 . 1 . 1 9 9 C H5 H 1 5.041 0.00 . 1 . . . . A 9 C H5 . 31201 1 52 . 1 . 1 9 9 C H6 H 1 7.752 0.00 . 1 . . . . A 9 C H6 . 31201 1 53 . 1 . 1 9 9 C H41 H 1 8.45 0.00 . 1 . . . . A 9 C H41 . 31201 1 54 . 1 . 1 9 9 C H42 H 1 6.701 0.00 . 1 . . . . A 9 C H42 . 31201 1 55 . 1 . 1 10 10 U H1' H 1 5.488 0.00 . 1 . . . . A 10 U H1' . 31201 1 56 . 1 . 1 10 10 U H2' H 1 4.623 0.00 . 1 . . . . A 10 U H2' . 31201 1 57 . 1 . 1 10 10 U H3 H 1 13.466 0.00 . 1 . . . . A 10 U H3 . 31201 1 58 . 1 . 1 10 10 U H3' H 1 4.585 0.00 . 1 . . . . A 10 U H3' . 31201 1 59 . 1 . 1 10 10 U H4' H 1 4.423 0.00 . 1 . . . . A 10 U H4' . 31201 1 60 . 1 . 1 10 10 U H5 H 1 5.378 0.00 . 1 . . . . A 10 U H5 . 31201 1 61 . 1 . 1 10 10 U H6 H 1 7.875 0.00 . 1 . . . . A 10 U H6 . 31201 1 62 . 1 . 1 11 11 G H1 H 1 12.578 0.00 . 1 . . . . A 11 G H1 . 31201 1 63 . 1 . 1 11 11 G H1' H 1 5.762 0.00 . 1 . . . . A 11 G H1' . 31201 1 64 . 1 . 1 11 11 G H2' H 1 4.408 0.00 . 1 . . . . A 11 G H2' . 31201 1 65 . 1 . 1 11 11 G H3' H 1 4.552 0.00 . 1 . . . . A 11 G H3' . 31201 1 66 . 1 . 1 11 11 G H4' H 1 4.471 0.00 . 1 . . . . A 11 G H4' . 31201 1 67 . 1 . 1 11 11 G H8 H 1 7.702 0.00 . 1 . . . . A 11 G H8 . 31201 1 68 . 1 . 1 12 12 U H1' H 1 5.471 0.00 . 1 . . . . A 12 U H1' . 31201 1 69 . 1 . 1 12 12 U H2' H 1 4.22 0.00 . 1 . . . . A 12 U H2' . 31201 1 70 . 1 . 1 12 12 U H3 H 1 14.625 0.00 . 1 . . . . A 12 U H3 . 31201 1 71 . 1 . 1 12 12 U H3' H 1 4.452 0.00 . 1 . . . . A 12 U H3' . 31201 1 72 . 1 . 1 12 12 U H4' H 1 4.372 0.00 . 1 . . . . A 12 U H4' . 31201 1 73 . 1 . 1 12 12 U H5 H 1 5.088 0.00 . 1 . . . . A 12 U H5 . 31201 1 74 . 1 . 1 12 12 U H6 H 1 7.789 0.00 . 1 . . . . A 12 U H6 . 31201 1 75 . 1 . 1 13 13 C H1' H 1 5.822 0.00 . 1 . . . . A 13 C H1' . 31201 1 76 . 1 . 1 13 13 C H2' H 1 3.962 0.00 . 1 . . . . A 13 C H2' . 31201 1 77 . 1 . 1 13 13 C H3' H 1 4.173 0.00 . 1 . . . . A 13 C H3' . 31201 1 78 . 1 . 1 13 13 C H5 H 1 5.622 0.00 . 1 . . . . A 13 C H5 . 31201 1 79 . 1 . 1 13 13 C H6 H 1 7.732 0.00 . 1 . . . . A 13 C H6 . 31201 1 80 . 1 . 1 13 13 C H41 H 1 8.348 0.00 . 1 . . . . A 13 C H41 . 31201 1 81 . 1 . 1 13 13 C H42 H 1 6.985 0.00 . 1 . . . . A 13 C H42 . 31201 1 stop_ save_