################################### # 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 18036 _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 . _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 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/4a4s/ebi/UCAC.ppm.csh' _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 experiment_1 1 $sample_1 solution 18036 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 5.545 . . 1 . 1 . . 1 G H1' . 18036 1 2 . 1 1 1 1 G H8 H 1 8.039 . . 1 . 2 . . 1 G H8 . 18036 1 3 . 1 1 2 2 G H1' H 1 5.181 0.008 . 1 . 3 . . 2 G H1' . 18036 1 4 . 1 1 2 2 G H8 H 1 7.451 . . 1 . 4 . . 2 G H8 . 18036 1 5 . 1 1 3 3 A H1' H 1 5.946 0.007 . 1 . 5 . . 3 A H1' . 18036 1 6 . 1 1 3 3 A H2' H 1 4.511 . . 1 . 6 . . 3 A H2' . 18036 1 7 . 1 1 3 3 A H3' H 1 4.460 . . 1 . 7 . . 3 A H3' . 18036 1 8 . 1 1 3 3 A H8 H 1 7.866 0.002 . 1 . 8 . . 3 A H8 . 18036 1 9 . 1 1 4 4 C H1' H 1 5.319 0.006 . 1 . 9 . . 4 C H1' . 18036 1 10 . 1 1 4 4 C H2' H 1 4.262 0.012 . 1 . 10 . . 4 C H2' . 18036 1 11 . 1 1 4 4 C H3' H 1 4.311 0.008 . 1 . 11 . . 4 C H3' . 18036 1 12 . 1 1 4 4 C H5 H 1 5.179 0.005 . 1 . 12 . . 4 C H5 . 18036 1 13 . 1 1 4 4 C H6 H 1 7.363 0.004 . 1 . 13 . . 4 C H6 . 18036 1 14 . 1 1 5 5 C H2' H 1 3.888 0.003 . 1 . 14 . . 5 C H2' . 18036 1 15 . 1 1 5 5 C H5 H 1 5.415 0.012 . 1 . 15 . . 5 C H5 . 18036 1 16 . 1 1 5 5 C H6 H 1 7.722 0.015 . 1 . 16 . . 5 C H6 . 18036 1 17 . 1 1 6 6 C H1' H 1 5.440 . . 1 . 17 . . 6 C H1' . 18036 1 18 . 1 1 6 6 C H2' H 1 4.008 0.004 . 1 . 18 . . 6 C H2' . 18036 1 19 . 1 1 6 6 C H5 H 1 5.431 0.004 . 1 . 19 . . 6 C H5 . 18036 1 20 . 1 1 6 6 C H6 H 1 7.690 0.014 . 1 . 20 . . 6 C H6 . 18036 1 21 . 1 1 7 7 G H1' H 1 5.652 0.001 . 1 . 21 . . 7 G H1' . 18036 1 22 . 1 1 7 7 G H2' H 1 4.010 . . 1 . 22 . . 7 G H2' . 18036 1 23 . 1 1 7 7 G H3' H 1 4.530 0.004 . 1 . 23 . . 7 G H3' . 18036 1 24 . 1 1 7 7 G H8 H 1 7.438 0.005 . 1 . 24 . . 7 G H8 . 18036 1 25 . 1 1 8 8 G H1' H 1 5.684 0.004 . 1 . 25 . . 8 G H1' . 18036 1 26 . 1 1 8 8 G H2' H 1 4.355 0.005 . 1 . 26 . . 8 G H2' . 18036 1 27 . 1 1 8 8 G H3' H 1 4.302 . . 1 . 27 . . 8 G H3' . 18036 1 28 . 1 1 8 8 G H4' H 1 4.015 . . 1 . 28 . . 8 G H4' . 18036 1 29 . 1 1 8 8 G H8 H 1 7.199 0.006 . 1 . 29 . . 8 G H8 . 18036 1 30 . 1 1 9 9 C H1' H 1 5.570 0.843 . 1 . 30 . . 9 C H1' . 18036 1 31 . 1 1 9 9 C H2' H 1 4.342 0.003 . 1 . 31 . . 9 C H2' . 18036 1 32 . 1 1 9 9 C H3' H 1 4.472 . . 1 . 32 . . 9 C H3' . 18036 1 33 . 1 1 9 9 C H5 H 1 5.046 0.009 . 1 . 33 . . 9 C H5 . 18036 1 34 . 1 1 9 9 C H6 H 1 7.365 0.003 . 1 . 34 . . 9 C H6 . 18036 1 35 . 1 1 10 10 U H1' H 1 5.515 0.003 . 1 . 35 . . 10 U H1' . 18036 1 36 . 1 1 10 10 U H2' H 1 4.362 0.013 . 1 . 36 . . 10 U H2' . 18036 1 37 . 1 1 10 10 U H3' H 1 4.742 0.001 . 1 . 37 . . 10 U H3' . 18036 1 38 . 1 1 10 10 U H5 H 1 5.568 0.034 . 1 . 38 . . 10 U H5 . 18036 1 39 . 1 1 10 10 U H6 H 1 7.513 0.008 . 1 . 39 . . 10 U H6 . 18036 1 40 . 1 1 11 11 C H1' H 1 5.472 0.034 . 1 . 40 . . 11 C H1' . 18036 1 41 . 1 1 11 11 C H2' H 1 4.281 0.013 . 1 . 41 . . 11 C H2' . 18036 1 42 . 1 1 11 11 C H3' H 1 4.371 . . 1 . 42 . . 11 C H3' . 18036 1 43 . 1 1 11 11 C H5 H 1 5.506 . . 1 . 43 . . 11 C H5 . 18036 1 44 . 1 1 11 11 C H6 H 1 7.719 0.008 . 1 . 44 . . 11 C H6 . 18036 1 45 . 1 1 12 12 A H1' H 1 5.752 0.009 . 1 . 45 . . 12 A H1' . 18036 1 46 . 1 1 12 12 A H2' H 1 4.152 0.004 . 1 . 46 . . 12 A H2' . 18036 1 47 . 1 1 12 12 A H3' H 1 4.241 0.003 . 1 . 47 . . 12 A H3' . 18036 1 48 . 1 1 12 12 A H4' H 1 4.211 0.007 . 1 . 48 . . 12 A H4' . 18036 1 49 . 1 1 12 12 A H8 H 1 8.153 0.004 . 1 . 49 . . 12 A H8 . 18036 1 50 . 1 1 13 13 C H1' H 1 5.218 . . 1 . 50 . . 13 C H1' . 18036 1 51 . 1 1 13 13 C H2' H 1 4.406 0.008 . 1 . 51 . . 13 C H2' . 18036 1 52 . 1 1 13 13 C H3' H 1 4.450 . . 1 . 52 . . 13 C H3' . 18036 1 53 . 1 1 13 13 C H5 H 1 5.248 0.005 . 1 . 53 . . 13 C H5 . 18036 1 54 . 1 1 13 13 C H6 H 1 7.640 0.003 . 1 . 54 . . 13 C H6 . 18036 1 55 . 1 1 14 14 G H1' H 1 5.006 0.123 . 1 . 55 . . 14 G H1' . 18036 1 56 . 1 1 14 14 G H2' H 1 4.219 . . 1 . 56 . . 14 G H2' . 18036 1 57 . 1 1 14 14 G H3' H 1 4.711 0.006 . 1 . 57 . . 14 G H3' . 18036 1 58 . 1 1 14 14 G H4' H 1 4.265 . . 1 . 58 . . 14 G H4' . 18036 1 59 . 1 1 14 14 G H8 H 1 7.817 0.007 . 1 . 59 . . 14 G H8 . 18036 1 60 . 1 1 15 15 C H1' H 1 5.359 0.203 . 1 . 60 . . 15 C H1' . 18036 1 61 . 1 1 15 15 C H2' H 1 4.260 0.003 . 1 . 61 . . 15 C H2' . 18036 1 62 . 1 1 15 15 C H5 H 1 5.144 0.121 . 1 . 62 . . 15 C H5 . 18036 1 63 . 1 1 15 15 C H6 H 1 7.528 0.004 . 1 . 63 . . 15 C H6 . 18036 1 64 . 1 1 16 16 U H1' H 1 5.701 . . 1 . 64 . . 16 U H1' . 18036 1 65 . 1 1 16 16 U H2' H 1 4.383 0.003 . 1 . 65 . . 16 U H2' . 18036 1 66 . 1 1 16 16 U H5 H 1 5.645 0.01 . 1 . 66 . . 16 U H5 . 18036 1 67 . 1 1 16 16 U H6 H 1 7.718 0.007 . 1 . 67 . . 16 U H6 . 18036 1 68 . 1 1 17 17 G H1' H 1 5.707 0.009 . 1 . 68 . . 17 G H1' . 18036 1 69 . 1 1 17 17 G H2' H 1 4.417 . . 1 . 69 . . 17 G H2' . 18036 1 70 . 1 1 17 17 G H3' H 1 4.409 . . 1 . 70 . . 17 G H3' . 18036 1 71 . 1 1 17 17 G H8 H 1 7.146 0.012 . 1 . 71 . . 17 G H8 . 18036 1 72 . 1 1 18 18 G H1' H 1 5.681 . . 1 . 72 . . 18 G H1' . 18036 1 73 . 1 1 18 18 G H8 H 1 7.857 0.004 . 1 . 73 . . 18 G H8 . 18036 1 74 . 1 1 19 19 G H1' H 1 5.718 0.008 . 1 . 74 . . 19 G H1' . 18036 1 75 . 1 1 19 19 G H2' H 1 4.425 . . 1 . 75 . . 19 G H2' . 18036 1 76 . 1 1 19 19 G H8 H 1 7.575 0.002 . 1 . 76 . . 19 G H8 . 18036 1 77 . 1 1 20 20 U H1' H 1 5.568 . . 1 . 77 . . 20 U H1' . 18036 1 78 . 1 1 20 20 U H2' H 1 4.354 0.015 . 1 . 78 . . 20 U H2' . 18036 1 79 . 1 1 20 20 U H5 H 1 5.027 0.005 . 1 . 79 . . 20 U H5 . 18036 1 80 . 1 1 20 20 U H6 H 1 7.714 0.002 . 1 . 80 . . 20 U H6 . 18036 1 81 . 1 1 21 21 C H1' H 1 5.430 . . 1 . 81 . . 21 C H1' . 18036 1 82 . 1 1 21 21 C H2' H 1 4.360 0.007 . 1 . 82 . . 21 C H2' . 18036 1 83 . 1 1 21 21 C H5 H 1 5.610 0.004 . 1 . 83 . . 21 C H5 . 18036 1 84 . 1 1 21 21 C H6 H 1 7.816 0.005 . 1 . 84 . . 21 C H6 . 18036 1 85 . 1 1 22 22 C H1' H 1 5.663 0.005 . 1 . 85 . . 22 C H1' . 18036 1 86 . 1 1 22 22 C H2' H 1 3.900 . . 1 . 86 . . 22 C H2' . 18036 1 87 . 1 1 22 22 C H3' H 1 4.132 . . 1 . 87 . . 22 C H3' . 18036 1 88 . 1 1 22 22 C H5 H 1 5.528 . . 1 . 88 . . 22 C H5 . 18036 1 89 . 1 1 22 22 C H6 H 1 7.624 0.007 . 1 . 89 . . 22 C H6 . 18036 1 stop_ save_