################################### # 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 31094 _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-13C HSQC' . . . 31094 1 2 '2D 1H-15N HSQC' . . . 31094 1 3 '2D 1H-1H NOESY' . . . 31094 1 4 '2D 1H-1H TOCSY' . . . 31094 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 ARG H H 1 8.221 . . . . . . . A 1 ARG H1 . 31094 1 2 . 1 . 1 1 1 ARG HA H 1 4.132 . . . . . . . A 1 ARG HA . 31094 1 3 . 1 . 1 1 1 ARG HB2 H 1 1.576 . . . . . . . A 1 ARG HB2 . 31094 1 4 . 1 . 1 1 1 ARG HB3 H 1 1.576 . . . . . . . A 1 ARG HB3 . 31094 1 5 . 1 . 1 1 1 ARG CA C 13 56.150 . . . . . . . A 1 ARG CA . 31094 1 6 . 1 . 1 1 1 ARG CB C 13 29.200 . . . . . . . A 1 ARG CB . 31094 1 7 . 1 . 1 1 1 ARG N N 15 123.667 . . . . . . . A 1 ARG N . 31094 1 8 . 1 . 1 2 2 HIS H H 1 8.391 . . . . . . . A 2 HIS H . 31094 1 9 . 1 . 1 2 2 HIS HA H 1 4.444 . . . . . . . A 2 HIS HA . 31094 1 10 . 1 . 1 2 2 HIS HB2 H 1 2.900 . . . . . . . A 2 HIS HB2 . 31094 1 11 . 1 . 1 2 2 HIS HB3 H 1 2.900 . . . . . . . A 2 HIS HB3 . 31094 1 12 . 1 . 1 2 2 HIS CA C 13 54.746 . . . . . . . A 2 HIS CA . 31094 1 13 . 1 . 1 2 2 HIS CB C 13 29.388 . . . . . . . A 2 HIS CB . 31094 1 14 . 1 . 1 2 2 HIS N N 15 121.675 . . . . . . . A 2 HIS N . 31094 1 15 . 1 . 1 3 3 TYR H H 1 8.235 . . . . . . . A 3 TYR H . 31094 1 16 . 1 . 1 3 3 TYR HA H 1 4.381 . . . . . . . A 3 TYR HA . 31094 1 17 . 1 . 1 3 3 TYR HB2 H 1 2.976 . . . . . . . A 3 TYR HB2 . 31094 1 18 . 1 . 1 3 3 TYR HB3 H 1 2.976 . . . . . . . A 3 TYR HB3 . 31094 1 19 . 1 . 1 3 3 TYR CA C 13 57.584 . . . . . . . A 3 TYR CA . 31094 1 20 . 1 . 1 3 3 TYR CB C 13 38.960 . . . . . . . A 3 TYR CB . 31094 1 21 . 1 . 1 3 3 TYR N N 15 124.331 . . . . . . . A 3 TYR N . 31094 1 22 . 1 . 1 4 4 TYR H H 1 8.265 . . . . . . . A 4 TYR H . 31094 1 23 . 1 . 1 4 4 TYR HA H 1 4.518 . . . . . . . A 4 TYR HA . 31094 1 24 . 1 . 1 4 4 TYR HB2 H 1 2.994 . . . . . . . A 4 TYR HB2 . 31094 1 25 . 1 . 1 4 4 TYR HB3 H 1 2.994 . . . . . . . A 4 TYR HB3 . 31094 1 26 . 1 . 1 4 4 TYR CA C 13 57.786 . . . . . . . A 4 TYR CA . 31094 1 27 . 1 . 1 4 4 TYR CB C 13 39.609 . . . . . . . A 4 TYR CB . 31094 1 28 . 1 . 1 4 4 TYR N N 15 123.064 . . . . . . . A 4 TYR N . 31094 1 29 . 1 . 1 5 5 LYS H H 1 8.265 . . . . . . . A 5 LYS H . 31094 1 30 . 1 . 1 5 5 LYS HA H 1 4.468 . . . . . . . A 5 LYS HA . 31094 1 31 . 1 . 1 5 5 LYS HB2 H 1 2.746 . . . . . . . A 5 LYS HB2 . 31094 1 32 . 1 . 1 5 5 LYS HB3 H 1 2.746 . . . . . . . A 5 LYS HB3 . 31094 1 33 . 1 . 1 5 5 LYS CA C 13 57.542 . . . . . . . A 5 LYS CA . 31094 1 34 . 1 . 1 5 5 LYS CB C 13 39.049 . . . . . . . A 5 LYS CB . 31094 1 35 . 1 . 1 5 5 LYS N N 15 122.901 . . . . . . . A 5 LYS N . 31094 1 36 . 1 . 1 6 6 PHE H H 1 8.402 . . . . . . . A 6 PHE H . 31094 1 37 . 1 . 1 6 6 PHE HA H 1 4.647 . . . . . . . A 6 PHE HA . 31094 1 38 . 1 . 1 6 6 PHE HB2 H 1 2.748 . . . . . . . A 6 PHE HB2 . 31094 1 39 . 1 . 1 6 6 PHE HB3 H 1 2.748 . . . . . . . A 6 PHE HB3 . 31094 1 40 . 1 . 1 6 6 PHE CA C 13 52.826 . . . . . . . A 6 PHE CA . 31094 1 41 . 1 . 1 6 6 PHE CB C 13 38.858 . . . . . . . A 6 PHE CB . 31094 1 42 . 1 . 1 6 6 PHE N N 15 121.427 . . . . . . . A 6 PHE N . 31094 1 43 . 1 . 1 7 7 ASN H H 1 8.274 . . . . . . . A 7 ASN H . 31094 1 44 . 1 . 1 7 7 ASN HA H 1 4.404 . . . . . . . A 7 ASN HA . 31094 1 45 . 1 . 1 7 7 ASN HB2 H 1 2.824 . . . . . . . A 7 ASN HB2 . 31094 1 46 . 1 . 1 7 7 ASN HB3 H 1 2.824 . . . . . . . A 7 ASN HB3 . 31094 1 47 . 1 . 1 7 7 ASN CA C 13 57.781 . . . . . . . A 7 ASN CA . 31094 1 48 . 1 . 1 7 7 ASN CB C 13 38.966 . . . . . . . A 7 ASN CB . 31094 1 49 . 1 . 1 7 7 ASN N N 15 123.383 . . . . . . . A 7 ASN N . 31094 1 50 . 1 . 1 8 8 SER H H 1 8.394 . . . . . . . A 8 SER H . 31094 1 51 . 1 . 1 8 8 SER HA H 1 4.358 . . . . . . . A 8 SER HA . 31094 1 52 . 1 . 1 8 8 SER HB2 H 1 3.807 . . . . . . . A 8 SER HB2 . 31094 1 53 . 1 . 1 8 8 SER HB3 H 1 3.807 . . . . . . . A 8 SER HB3 . 31094 1 54 . 1 . 1 8 8 SER CA C 13 58.824 . . . . . . . A 8 SER CA . 31094 1 55 . 1 . 1 8 8 SER CB C 13 63.635 . . . . . . . A 8 SER CB . 31094 1 56 . 1 . 1 8 8 SER N N 15 116.933 . . . . . . . A 8 SER N . 31094 1 57 . 1 . 1 9 9 THR H H 1 8.227 . . . . . . . A 9 THR H . 31094 1 58 . 1 . 1 9 9 THR HA H 1 4.328 . . . . . . . A 9 THR HA . 31094 1 59 . 1 . 1 9 9 THR HB H 1 4.266 . . . . . . . A 9 THR HB . 31094 1 60 . 1 . 1 9 9 THR CA C 13 62.202 . . . . . . . A 9 THR CA . 31094 1 61 . 1 . 1 9 9 THR CB C 13 69.712 . . . . . . . A 9 THR CB . 31094 1 62 . 1 . 1 9 9 THR N N 15 114.888 . . . . . . . A 9 THR N . 31094 1 63 . 1 . 1 10 10 GLY H H 1 8.379 . . . . . . . A 10 GLY H . 31094 1 64 . 1 . 1 10 10 GLY HA2 H 1 3.861 . . . . . . . A 10 GLY HA2 . 31094 1 65 . 1 . 1 10 10 GLY HA3 H 1 3.861 . . . . . . . A 10 GLY HA3 . 31094 1 66 . 1 . 1 10 10 GLY CA C 13 45.238 . . . . . . . A 10 GLY CA . 31094 1 67 . 1 . 1 10 10 GLY N N 15 111.018 . . . . . . . A 10 GLY N . 31094 1 68 . 1 . 1 11 11 ARG H H 1 8.316 . . . . . . . A 11 ARG H . 31094 1 69 . 1 . 1 11 11 ARG HA H 1 4.076 . . . . . . . A 11 ARG HA . 31094 1 70 . 1 . 1 11 11 ARG HB2 H 1 1.560 . . . . . . . A 11 ARG HB2 . 31094 1 71 . 1 . 1 11 11 ARG HB3 H 1 1.560 . . . . . . . A 11 ARG HB3 . 31094 1 72 . 1 . 1 11 11 ARG CA C 13 56.177 . . . . . . . A 11 ARG CA . 31094 1 73 . 1 . 1 11 11 ARG CB C 13 30.612 . . . . . . . A 11 ARG CB . 31094 1 74 . 1 . 1 11 11 ARG N N 15 126.745 . . . . . . . A 11 ARG N . 31094 1 75 . 1 . 1 12 12 HIS H H 1 8.592 . . . . . . . A 12 HIS H . 31094 1 76 . 1 . 1 12 12 HIS HA H 1 4.628 . . . . . . . A 12 HIS HA . 31094 1 77 . 1 . 1 12 12 HIS HB2 H 1 3.107 . . . . . . . A 12 HIS HB2 . 31094 1 78 . 1 . 1 12 12 HIS HB3 H 1 3.107 . . . . . . . A 12 HIS HB3 . 31094 1 79 . 1 . 1 12 12 HIS CA C 13 54.761 . . . . . . . A 12 HIS CA . 31094 1 80 . 1 . 1 12 12 HIS CB C 13 28.981 . . . . . . . A 12 HIS CB . 31094 1 81 . 1 . 1 12 12 HIS N N 15 119.890 . . . . . . . A 12 HIS N . 31094 1 82 . 1 . 1 13 13 TYR H H 1 8.334 . . . . . . . A 13 TYR H . 31094 1 83 . 1 . 1 13 13 TYR HA H 1 4.421 . . . . . . . A 13 TYR HA . 31094 1 84 . 1 . 1 13 13 TYR HB2 H 1 2.869 . . . . . . . A 13 TYR HB2 . 31094 1 85 . 1 . 1 13 13 TYR HB3 H 1 2.869 . . . . . . . A 13 TYR HB3 . 31094 1 86 . 1 . 1 13 13 TYR CA C 13 58.030 . . . . . . . A 13 TYR CA . 31094 1 87 . 1 . 1 13 13 TYR CB C 13 39.038 . . . . . . . A 13 TYR CB . 31094 1 88 . 1 . 1 13 13 TYR N N 15 122.164 . . . . . . . A 13 TYR N . 31094 1 89 . 1 . 1 14 14 HIS H H 1 8.584 . . . . . . . A 14 HIS H . 31094 1 90 . 1 . 1 14 14 HIS HA H 1 4.582 . . . . . . . A 14 HIS HA . 31094 1 91 . 1 . 1 14 14 HIS HB2 H 1 2.948 . . . . . . . A 14 HIS HB2 . 31094 1 92 . 1 . 1 14 14 HIS HB3 H 1 2.948 . . . . . . . A 14 HIS HB3 . 31094 1 93 . 1 . 1 14 14 HIS CA C 13 54.686 . . . . . . . A 14 HIS CA . 31094 1 94 . 1 . 1 14 14 HIS CB C 13 29.216 . . . . . . . A 14 HIS CB . 31094 1 95 . 1 . 1 14 14 HIS N N 15 120.091 . . . . . . . A 14 HIS N . 31094 1 96 . 1 . 1 15 15 TYR H H 1 8.339 . . . . . . . A 15 TYR H . 31094 1 97 . 1 . 1 15 15 TYR HA H 1 4.477 . . . . . . . A 15 TYR HA . 31094 1 98 . 1 . 1 15 15 TYR HB2 H 1 2.871 . . . . . . . A 15 TYR HB2 . 31094 1 99 . 1 . 1 15 15 TYR HB3 H 1 2.871 . . . . . . . A 15 TYR HB3 . 31094 1 100 . 1 . 1 15 15 TYR CA C 13 57.624 . . . . . . . A 15 TYR CA . 31094 1 101 . 1 . 1 15 15 TYR CB C 13 39.029 . . . . . . . A 15 TYR CB . 31094 1 102 . 1 . 1 15 15 TYR N N 15 122.386 . . . . . . . A 15 TYR N . 31094 1 103 . 1 . 1 16 16 TYR H H 1 8.265 . . . . . . . A 16 TYR H . 31094 1 104 . 1 . 1 16 16 TYR HA H 1 4.491 . . . . . . . A 16 TYR HA . 31094 1 105 . 1 . 1 16 16 TYR HB2 H 1 2.744 . . . . . . . A 16 TYR HB2 . 31094 1 106 . 1 . 1 16 16 TYR HB3 H 1 2.744 . . . . . . . A 16 TYR HB3 . 31094 1 107 . 1 . 1 16 16 TYR CA C 13 57.710 . . . . . . . A 16 TYR CA . 31094 1 108 . 1 . 1 16 16 TYR CB C 13 39.051 . . . . . . . A 16 TYR CB . 31094 1 109 . 1 . 1 16 16 TYR N N 15 121.912 . . . . . . . A 16 TYR N . 31094 1 stop_ save_