################################### # 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 51619 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name RR14 _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 3 '2D 1H-1H TOCSY' . . . 51619 1 4 '2D 1H-1H COSY' . . . 51619 1 5 '2D 1H-1H NOESY' . . . 51619 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 51619 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 TRP HA H 1 4.183 0.000 . . . . . . . 1 W HA . 51619 1 2 . 1 . 1 1 1 TRP HB2 H 1 3.379 0.000 . . . . . . . 1 W HB . 51619 1 3 . 1 . 1 1 1 TRP HB3 H 1 3.379 0.000 . . . . . . . 1 W HB . 51619 1 4 . 1 . 1 1 1 TRP HD1 H 1 7.447 0.000 . . . . . . . 1 W HD1 . 51619 1 5 . 1 . 1 1 1 TRP HE3 H 1 7.482 0.000 . . . . . . . 1 W HE3 . 51619 1 6 . 1 . 1 1 1 TRP HZ2 H 1 7.410 0.000 . . . . . . . 1 W HZ2 . 51619 1 7 . 1 . 1 1 1 TRP HZ3 H 1 7.094 0.000 . . . . . . . 1 W HZ3 . 51619 1 8 . 1 . 1 1 1 TRP HH2 H 1 6.957 0.000 . . . . . . . 1 W HH2 . 51619 1 9 . 1 . 1 2 2 LEU CA C 13 57.77 0.000 . . . . . . . 2 L CA . 51619 1 10 . 1 . 1 3 3 ARG HB2 H 1 1.927 0.000 . . . . . . . 3 R HB2 . 51619 1 11 . 1 . 1 3 3 ARG HB3 H 1 1.856 0.000 . . . . . . . 3 R HB3 . 51619 1 12 . 1 . 1 3 3 ARG HG2 H 1 1.724 0.000 . . . . . . . 3 R HG2 . 51619 1 13 . 1 . 1 3 3 ARG HG3 H 1 1.608 0.000 . . . . . . . 3 R HG3 . 51619 1 14 . 1 . 1 3 3 ARG HD2 H 1 3.204 0.000 . . . . . . . 3 R HD . 51619 1 15 . 1 . 1 3 3 ARG HD3 H 1 3.204 0.000 . . . . . . . 3 R HD . 51619 1 16 . 1 . 1 3 3 ARG CA C 13 55.03 0.000 . . . . . . . 3 R CA . 51619 1 17 . 1 . 1 3 3 ARG N N 15 118.653 0.000 . . . . . . . 3 R N . 51619 1 18 . 1 . 1 4 4 ARG H H 1 7.973 0.000 . . . . . . . 4 R H . 51619 1 19 . 1 . 1 4 4 ARG HA H 1 4.076 0.000 . . . . . . . 4 R HA . 51619 1 20 . 1 . 1 4 4 ARG HB2 H 1 1.875 0.000 . . . . . . . 4 R HB2 . 51619 1 21 . 1 . 1 4 4 ARG HB3 H 1 1.768 0.000 . . . . . . . 4 R HB3 . 51619 1 22 . 1 . 1 4 4 ARG HG2 H 1 1.609 0.000 . . . . . . . 4 R HG2 . 51619 1 23 . 1 . 1 4 4 ARG HG3 H 1 1.517 0.000 . . . . . . . 4 R HG3 . 51619 1 24 . 1 . 1 4 4 ARG HD2 H 1 3.149 0.000 . . . . . . . 4 R HD . 51619 1 25 . 1 . 1 4 4 ARG HD3 H 1 3.149 0.000 . . . . . . . 4 R HD . 51619 1 26 . 1 . 1 4 4 ARG HE H 1 7.552 0.000 . . . . . . . 4 R HE . 51619 1 27 . 1 . 1 4 4 ARG CA C 13 56.13 0.000 . . . . . . . 4 R CA . 51619 1 28 . 1 . 1 4 4 ARG N N 15 119.278 0.000 . . . . . . . 4 R N . 51619 1 29 . 1 . 1 5 5 ILE H H 1 7.648 0.000 . . . . . . . 5 I H . 51619 1 30 . 1 . 1 5 5 ILE HA H 1 3.859 0.000 . . . . . . . 5 I HA . 51619 1 31 . 1 . 1 5 5 ILE HB H 1 2.038 0.000 . . . . . . . 5 I HB . 51619 1 32 . 1 . 1 5 5 ILE HG12 H 1 1.551 0.000 . . . . . . . 5 I HG12 . 51619 1 33 . 1 . 1 5 5 ILE HG13 H 1 1.279 0.000 . . . . . . . 5 I HG13 . 51619 1 34 . 1 . 1 5 5 ILE HG21 H 1 1.016 0.000 . . . . . . . 5 I HG21 . 51619 1 35 . 1 . 1 5 5 ILE HG22 H 1 0.921 0.000 . . . . . . . 5 I HG22 . 51619 1 36 . 1 . 1 5 5 ILE HG23 H 1 0.921 0.000 . . . . . . . 5 I HG22 . 51619 1 37 . 1 . 1 5 5 ILE HD11 H 1 1.948 0.000 . . . . . . . 5 I HD11 . 51619 1 38 . 1 . 1 5 5 ILE HD12 H 1 1.745 0.000 . . . . . . . 5 I HD12 . 51619 1 39 . 1 . 1 5 5 ILE HD13 H 1 1.745 0.000 . . . . . . . 5 I HD12 . 51619 1 40 . 1 . 1 5 5 ILE CA C 13 65.81 0.000 . . . . . . . 5 I CA . 51619 1 41 . 1 . 1 5 5 ILE N N 15 118.340 0.000 . . . . . . . 5 I N . 51619 1 42 . 1 . 1 6 6 LYS H H 1 8.262 0.000 . . . . . . . 6 K H . 51619 1 43 . 1 . 1 6 6 LYS HA H 1 3.882 0.000 . . . . . . . 6 K HA . 51619 1 44 . 1 . 1 6 6 LYS HB2 H 1 1.714 0.000 . . . . . . . 6 K HB2 . 51619 1 45 . 1 . 1 6 6 LYS HB3 H 1 1.628 0.000 . . . . . . . 6 K HB3 . 51619 1 46 . 1 . 1 6 6 LYS HG2 H 1 1.365 0.000 . . . . . . . 6 K HG . 51619 1 47 . 1 . 1 6 6 LYS HG3 H 1 1.365 0.000 . . . . . . . 6 K HG . 51619 1 48 . 1 . 1 6 6 LYS HD2 H 1 1.885 0.000 . . . . . . . 6 K HD . 51619 1 49 . 1 . 1 6 6 LYS HD3 H 1 1.885 0.000 . . . . . . . 6 K HD . 51619 1 50 . 1 . 1 6 6 LYS HE2 H 1 2.879 0.000 . . . . . . . 6 K HE . 51619 1 51 . 1 . 1 6 6 LYS HE3 H 1 2.879 0.000 . . . . . . . 6 K HE . 51619 1 52 . 1 . 1 6 6 LYS CA C 13 62.06 0.000 . . . . . . . 6 K CA . 51619 1 53 . 1 . 1 6 6 LYS N N 15 119.434 0.000 . . . . . . . 6 K N . 51619 1 54 . 1 . 1 7 7 ALA H H 1 7.728 0.000 . . . . . . . 7 A H . 51619 1 55 . 1 . 1 7 7 ALA HA H 1 4.088 0.000 . . . . . . . 7 A HA . 51619 1 56 . 1 . 1 7 7 ALA HB1 H 1 1.498 0.000 . . . . . . . 7 A HB . 51619 1 57 . 1 . 1 7 7 ALA HB2 H 1 1.498 0.000 . . . . . . . 7 A HB . 51619 1 58 . 1 . 1 7 7 ALA HB3 H 1 1.498 0.000 . . . . . . . 7 A HB . 51619 1 59 . 1 . 1 7 7 ALA CA C 13 52.53 0.000 . . . . . . . 7 A CA . 51619 1 60 . 1 . 1 7 7 ALA N N 15 119.903 0.000 . . . . . . . 7 A N . 51619 1 61 . 1 . 1 8 8 TRP H H 1 7.906 0.000 . . . . . . . 8 W H . 51619 1 62 . 1 . 1 8 8 TRP HA H 1 4.367 0.000 . . . . . . . 8 W HA . 51619 1 63 . 1 . 1 8 8 TRP HB2 H 1 3.427 0.000 . . . . . . . 8 W HB . 51619 1 64 . 1 . 1 8 8 TRP HB3 H 1 3.427 0.000 . . . . . . . 8 W HB . 51619 1 65 . 1 . 1 8 8 TRP HD1 H 1 7.274 0.000 . . . . . . . 8 W HD1 . 51619 1 66 . 1 . 1 8 8 TRP HE3 H 1 7.385 0.000 . . . . . . . 8 W HE3 . 51619 1 67 . 1 . 1 8 8 TRP HZ2 H 1 7.457 0.000 . . . . . . . 8 W HZ2 . 51619 1 68 . 1 . 1 8 8 TRP HZ3 H 1 7.020 0.000 . . . . . . . 8 W HZ3 . 51619 1 69 . 1 . 1 8 8 TRP HH2 H 1 6.893 0.000 . . . . . . . 8 W HH2 . 51619 1 70 . 1 . 1 8 8 TRP CA C 13 53.39 0.000 . . . . . . . 8 W CA . 51619 1 71 . 1 . 1 8 8 TRP N N 15 120.059 0.000 . . . . . . . 8 W N . 51619 1 72 . 1 . 1 9 9 LEU H H 1 8.289 0.000 . . . . . . . 9 L H . 51619 1 73 . 1 . 1 9 9 LEU HA H 1 3.891 0.000 . . . . . . . 9 L HA . 51619 1 74 . 1 . 1 9 9 LEU HB2 H 1 1.943 0.000 . . . . . . . 9 L HB . 51619 1 75 . 1 . 1 9 9 LEU HB3 H 1 1.943 0.000 . . . . . . . 9 L HB . 51619 1 76 . 1 . 1 9 9 LEU HG H 1 1.555 0.000 . . . . . . . 9 L HG . 51619 1 77 . 1 . 1 9 9 LEU CA C 13 58.24 0.000 . . . . . . . 9 L CA . 51619 1 78 . 1 . 1 9 9 LEU N N 15 117.872 0.000 . . . . . . . 9 L N . 51619 1 79 . 1 . 1 10 10 ARG H H 1 7.727 0.000 . . . . . . . 10 R H . 51619 1 80 . 1 . 1 10 10 ARG HA H 1 4.075 0.000 . . . . . . . 10 R HA . 51619 1 81 . 1 . 1 10 10 ARG HB2 H 1 1.926 0.000 . . . . . . . 10 R HB2 . 51619 1 82 . 1 . 1 10 10 ARG HB3 H 1 1.828 0.000 . . . . . . . 10 R HB3 . 51619 1 83 . 1 . 1 10 10 ARG HG2 H 1 1.709 0.000 . . . . . . . 10 R HG . 51619 1 84 . 1 . 1 10 10 ARG HG3 H 1 1.709 0.000 . . . . . . . 10 R HG . 51619 1 85 . 1 . 1 10 10 ARG HD2 H 1 3.217 0.000 . . . . . . . 10 R HD . 51619 1 86 . 1 . 1 10 10 ARG HD3 H 1 3.217 0.000 . . . . . . . 10 R HD . 51619 1 87 . 1 . 1 10 10 ARG HE H 1 7.373 0.000 . . . . . . . 10 R HE . 51619 1 88 . 1 . 1 10 10 ARG CA C 13 55.81 0.000 . . . . . . . 10 R CA . 51619 1 89 . 1 . 1 10 10 ARG N N 15 115.996 0.000 . . . . . . . 10 R N . 51619 1 90 . 1 . 1 11 11 ARG H H 1 7.591 0.000 . . . . . . . 11 R H . 51619 1 91 . 1 . 1 11 11 ARG HA H 1 4.205 0.000 . . . . . . . 11 R HA . 51619 1 92 . 1 . 1 11 11 ARG HB2 H 1 1.930 0.000 . . . . . . . 11 R HB . 51619 1 93 . 1 . 1 11 11 ARG HB3 H 1 1.930 0.000 . . . . . . . 11 R HB . 51619 1 94 . 1 . 1 11 11 ARG HG2 H 1 1.759 0.000 . . . . . . . 11 R HG2 . 51619 1 95 . 1 . 1 11 11 ARG HG3 H 1 1.660 0.000 . . . . . . . 11 R HG3 . 51619 1 96 . 1 . 1 11 11 ARG HD2 H 1 3.143 0.000 . . . . . . . 11 R HD . 51619 1 97 . 1 . 1 11 11 ARG HD3 H 1 3.143 0.000 . . . . . . . 11 R HD . 51619 1 98 . 1 . 1 11 11 ARG HE H 1 7.349 0.000 . . . . . . . 11 R HE . 51619 1 99 . 1 . 1 11 11 ARG CA C 13 54.88 0.000 . . . . . . . 11 R CA . 51619 1 100 . 1 . 1 11 11 ARG N N 15 117.559 0.000 . . . . . . . 11 R N . 51619 1 101 . 1 . 1 12 12 ILE H H 1 7.515 0.000 . . . . . . . 12 I H . 51619 1 102 . 1 . 1 12 12 ILE HA H 1 3.979 0.000 . . . . . . . 12 I HA . 51619 1 103 . 1 . 1 12 12 ILE HB H 1 1.851 0.000 . . . . . . . 12 I HB . 51619 1 104 . 1 . 1 12 12 ILE HG12 H 1 1.391 0.000 . . . . . . . 12 I HG12 . 51619 1 105 . 1 . 1 12 12 ILE HG13 H 1 1.080 0.000 . . . . . . . 12 I HG13 . 51619 1 106 . 1 . 1 12 12 ILE HG21 H 1 0.794 0.000 . . . . . . . 12 I HG2 . 51619 1 107 . 1 . 1 12 12 ILE HG22 H 1 0.794 0.000 . . . . . . . 12 I HG2 . 51619 1 108 . 1 . 1 12 12 ILE HG23 H 1 0.794 0.000 . . . . . . . 12 I HG2 . 51619 1 109 . 1 . 1 12 12 ILE HD11 H 1 0.673 0.000 . . . . . . . 12 I HD1 . 51619 1 110 . 1 . 1 12 12 ILE HD12 H 1 0.673 0.000 . . . . . . . 12 I HD1 . 51619 1 111 . 1 . 1 12 12 ILE HD13 H 1 0.673 0.000 . . . . . . . 12 I HD1 . 51619 1 112 . 1 . 1 12 12 ILE CA C 13 59.88 0.000 . . . . . . . 12 I CA . 51619 1 113 . 1 . 1 12 12 ILE N N 15 117.090 0.000 . . . . . . . 12 I N . 51619 1 114 . 1 . 1 13 13 LYS H H 1 7.671 0.000 . . . . . . . 13 K H . 51619 1 115 . 1 . 1 13 13 LYS HA H 1 4.301 0.000 . . . . . . . 13 K HA . 51619 1 116 . 1 . 1 13 13 LYS HB2 H 1 1.860 0.000 . . . . . . . 13 K HB2 . 51619 1 117 . 1 . 1 13 13 LYS HB3 H 1 1.725 0.000 . . . . . . . 13 K HB3 . 51619 1 118 . 1 . 1 13 13 LYS HG2 H 1 1.458 0.000 . . . . . . . 13 K HG . 51619 1 119 . 1 . 1 13 13 LYS HG3 H 1 1.458 0.000 . . . . . . . 13 K HG . 51619 1 120 . 1 . 1 13 13 LYS HD2 H 1 1.671 0.000 . . . . . . . 13 K HD . 51619 1 121 . 1 . 1 13 13 LYS HD3 H 1 1.671 0.000 . . . . . . . 13 K HD . 51619 1 122 . 1 . 1 13 13 LYS HE2 H 1 2.966 0.000 . . . . . . . 13 K HE . 51619 1 123 . 1 . 1 13 13 LYS HE3 H 1 2.966 0.000 . . . . . . . 13 K HE . 51619 1 124 . 1 . 1 13 13 LYS CA C 13 59.02 0.000 . . . . . . . 13 K CA . 51619 1 125 . 1 . 1 13 13 LYS N N 15 121.153 0.000 . . . . . . . 13 K N . 51619 1 126 . 1 . 1 14 14 ALA H H 1 7.715 0.000 . . . . . . . 14 A H . 51619 1 127 . 1 . 1 14 14 ALA HA H 1 4.111 0.000 . . . . . . . 14 A HA . 51619 1 128 . 1 . 1 14 14 ALA HB1 H 1 1.343 0.000 . . . . . . . 14 A HB . 51619 1 129 . 1 . 1 14 14 ALA HB2 H 1 1.343 0.000 . . . . . . . 14 A HB . 51619 1 130 . 1 . 1 14 14 ALA HB3 H 1 1.343 0.000 . . . . . . . 14 A HB . 51619 1 131 . 1 . 1 14 14 ALA CA C 13 51.28 0.000 . . . . . . . 14 A CA . 51619 1 132 . 1 . 1 14 14 ALA N N 15 118.340 0.000 . . . . . . . 14 A N . 51619 1 stop_ save_