################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5588 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5588 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 G H1 H 1 13.0 . . 1 . . . . . . . . 5588 1 2 . 1 1 1 1 G H5'' H 1 3.99 . . 2 . . . . . . . . 5588 1 3 . 1 1 1 1 G H5' H 1 4.13 . . 2 . . . . . . . . 5588 1 4 . 1 1 1 1 G H4' H 1 4.47 . . 1 . . . . . . . . 5588 1 5 . 1 1 1 1 G H3' H 1 4.61 . . 1 . . . . . . . . 5588 1 6 . 1 1 1 1 G H2' H 1 4.92 . . 1 . . . . . . . . 5588 1 7 . 1 1 1 1 G H1' H 1 5.88 . . 1 . . . . . . . . 5588 1 8 . 1 1 1 1 G H8 H 1 8.09 . . 1 . . . . . . . . 5588 1 9 . 1 1 2 2 G H1 H 1 13.1 . . 1 . . . . . . . . 5588 1 10 . 1 1 2 2 G P P 31 -1.87 . . 1 . . . . . . . . 5588 1 11 . 1 1 2 2 G H5'' H 1 4.21 . . 2 . . . . . . . . 5588 1 12 . 1 1 2 2 G H5' H 1 4.59 . . 2 . . . . . . . . 5588 1 13 . 1 1 2 2 G H4' H 1 4.54 . . 1 . . . . . . . . 5588 1 14 . 1 1 2 2 G H3' H 1 4.62 . . 1 . . . . . . . . 5588 1 15 . 1 1 2 2 G H2' H 1 4.62 . . 1 . . . . . . . . 5588 1 16 . 1 1 2 2 G H1' H 1 5.91 . . 1 . . . . . . . . 5588 1 17 . 1 1 2 2 G H8 H 1 7.54 . . 1 . . . . . . . . 5588 1 18 . 1 1 3 3 C H42 H 1 6.7 . . 1 . . . . . . . . 5588 1 19 . 1 1 3 3 C H41 H 1 8.4 . . 1 . . . . . . . . 5588 1 20 . 1 1 3 3 C P P 31 -1.85 . . 1 . . . . . . . . 5588 1 21 . 1 1 3 3 C H5'' H 1 4.14 . . 2 . . . . . . . . 5588 1 22 . 1 1 3 3 C H5' H 1 4.53 . . 2 . . . . . . . . 5588 1 23 . 1 1 3 3 C H4' H 1 4.84 . . 1 . . . . . . . . 5588 1 24 . 1 1 3 3 C H3' H 1 4.36 . . 1 . . . . . . . . 5588 1 25 . 1 1 3 3 C H2' H 1 4.5 . . 1 . . . . . . . . 5588 1 26 . 1 1 3 3 C H1' H 1 5.52 . . 1 . . . . . . . . 5588 1 27 . 1 1 3 3 C H5 H 1 5.02 . . 1 . . . . . . . . 5588 1 28 . 1 1 3 3 C H6 H 1 7.33 . . 1 . . . . . . . . 5588 1 29 . 1 1 4 4 P5P P P 31 -1.76 . . 1 . . . . . . . . 5588 1 30 . 1 1 4 4 P5P H5'' H 1 4.29 . . 2 . . . . . . . . 5588 1 31 . 1 1 4 4 P5P H5' H 1 4.52 . . 2 . . . . . . . . 5588 1 32 . 1 1 4 4 P5P H4' H 1 4.29 . . 1 . . . . . . . . 5588 1 33 . 1 1 4 4 P5P H3' H 1 4.85 . . 1 . . . . . . . . 5588 1 34 . 1 1 4 4 P5P H2' H 1 4.67 . . 1 . . . . . . . . 5588 1 35 . 1 1 4 4 P5P H1' H 1 6.16 . . 1 . . . . . . . . 5588 1 36 . 1 1 4 4 P5P H2 H 1 8.39 . . 1 . . . . . . . . 5588 1 37 . 1 1 4 4 P5P H8 H 1 8.64 . . 1 . . . . . . . . 5588 1 38 . 1 1 4 4 P5P H6 H 1 8.89 . . 1 . . . . . . . . 5588 1 39 . 1 1 5 5 P5P P P 31 -2.1 . . 1 . . . . . . . . 5588 1 40 . 1 1 5 5 P5P H5'' H 1 4.28 . . 2 . . . . . . . . 5588 1 41 . 1 1 5 5 P5P H5' H 1 4.59 . . 2 . . . . . . . . 5588 1 42 . 1 1 5 5 P5P H4' H 1 4.64 . . 1 . . . . . . . . 5588 1 43 . 1 1 5 5 P5P H3' H 1 4.7 . . 1 . . . . . . . . 5588 1 44 . 1 1 5 5 P5P H2' H 1 4.82 . . 1 . . . . . . . . 5588 1 45 . 1 1 5 5 P5P H1' H 1 5.99 . . 1 . . . . . . . . 5588 1 46 . 1 1 5 5 P5P H2 H 1 8.64 . . 1 . . . . . . . . 5588 1 47 . 1 1 5 5 P5P H8 H 1 8.48 . . 1 . . . . . . . . 5588 1 48 . 1 1 5 5 P5P H6 H 1 9.02 . . 1 . . . . . . . . 5588 1 49 . 1 1 6 6 G H1 H 1 12.8 . . 1 . . . . . . . . 5588 1 50 . 1 1 6 6 G P P 31 -1.78 . . 1 . . . . . . . . 5588 1 51 . 1 1 6 6 G H5'' H 1 4.14 . . 2 . . . . . . . . 5588 1 52 . 1 1 6 6 G H5' H 1 4.41 . . 2 . . . . . . . . 5588 1 53 . 1 1 6 6 G H4' H 1 4.31 . . 1 . . . . . . . . 5588 1 54 . 1 1 6 6 G H3' H 1 4.41 . . 1 . . . . . . . . 5588 1 55 . 1 1 6 6 G H2' H 1 4.36 . . 1 . . . . . . . . 5588 1 56 . 1 1 6 6 G H1' H 1 5.15 . . 1 . . . . . . . . 5588 1 57 . 1 1 6 6 G H8 H 1 7.41 . . 1 . . . . . . . . 5588 1 58 . 1 1 7 7 C H42 H 1 6.8 . . 1 . . . . . . . . 5588 1 59 . 1 1 7 7 C H41 H 1 8.6 . . 1 . . . . . . . . 5588 1 60 . 1 1 7 7 C P P 31 -2.46 . . 1 . . . . . . . . 5588 1 61 . 1 1 7 7 C H5'' H 1 4.31 . . 2 . . . . . . . . 5588 1 62 . 1 1 7 7 C H5' H 1 4.39 . . 2 . . . . . . . . 5588 1 63 . 1 1 7 7 C H4' H 1 4.14 . . 1 . . . . . . . . 5588 1 64 . 1 1 7 7 C H3' H 1 4.39 . . 1 . . . . . . . . 5588 1 65 . 1 1 7 7 C H2' H 1 4.39 . . 1 . . . . . . . . 5588 1 66 . 1 1 7 7 C H1' H 1 5.52 . . 1 . . . . . . . . 5588 1 67 . 1 1 7 7 C H5 H 1 5.16 . . 1 . . . . . . . . 5588 1 68 . 1 1 7 7 C H6 H 1 7.58 . . 1 . . . . . . . . 5588 1 69 . 1 1 8 8 C H42 H 1 6.2 . . 1 . . . . . . . . 5588 1 70 . 1 1 8 8 C H41 H 1 7.2 . . 1 . . . . . . . . 5588 1 71 . 1 1 8 8 C P P 31 -2.22 . . 1 . . . . . . . . 5588 1 72 . 1 1 8 8 C H5'' H 1 4.06 . . 2 . . . . . . . . 5588 1 73 . 1 1 8 8 C H5' H 1 4.51 . . 2 . . . . . . . . 5588 1 74 . 1 1 8 8 C H4' H 1 4.52 . . 1 . . . . . . . . 5588 1 75 . 1 1 8 8 C H3' H 1 4.32 . . 1 . . . . . . . . 5588 1 76 . 1 1 8 8 C H2' H 1 4.37 . . 1 . . . . . . . . 5588 1 77 . 1 1 8 8 C H1' H 1 5.6 . . 1 . . . . . . . . 5588 1 78 . 1 1 8 8 C H5 H 1 5.45 . . 1 . . . . . . . . 5588 1 79 . 1 1 8 8 C H6 H 1 7.65 . . 1 . . . . . . . . 5588 1 80 . 1 1 9 9 U P P 31 -2.01 . . 1 . . . . . . . . 5588 1 81 . 1 1 9 9 U H5'' H 1 4.05 . . 2 . . . . . . . . 5588 1 82 . 1 1 9 9 U H5' H 1 4.34 . . 2 . . . . . . . . 5588 1 83 . 1 1 9 9 U H4' H 1 4.36 . . 1 . . . . . . . . 5588 1 84 . 1 1 9 9 U H3' H 1 4.16 . . 1 . . . . . . . . 5588 1 85 . 1 1 9 9 U H2' H 1 3.96 . . 1 . . . . . . . . 5588 1 86 . 1 1 9 9 U H1' H 1 5.68 . . 1 . . . . . . . . 5588 1 87 . 1 1 9 9 U H5 H 1 5.57 . . 1 . . . . . . . . 5588 1 88 . 1 1 9 9 U H6 H 1 7.75 . . 1 . . . . . . . . 5588 1 stop_ save_