################################### # 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 31095 _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' . . . 31095 1 2 '2D 1H-15N HSQC' . . . 31095 1 3 '2D 1H-1H NOESY' . . . 31095 1 4 '2D 1H-1H TOCSY' . . . 31095 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 THR H H 1 8.295 . . . . . . . A 1 THR H1 . 31095 1 2 . 1 . 1 1 1 THR HA H 1 4.211 . . . . . . . A 1 THR HA . 31095 1 3 . 1 . 1 1 1 THR HB H 1 4.138 . . . . . . . A 1 THR HB . 31095 1 4 . 1 . 1 1 1 THR CA C 13 62.284 . . . . . . . A 1 THR CA . 31095 1 5 . 1 . 1 1 1 THR CB C 13 69.733 . . . . . . . A 1 THR CB . 31095 1 6 . 1 . 1 1 1 THR N N 15 120.754 . . . . . . . A 1 THR N . 31095 1 7 . 1 . 1 2 2 MET H H 1 8.578 . . . . . . . A 2 MET H . 31095 1 8 . 1 . 1 2 2 MET HA H 1 4.472 . . . . . . . A 2 MET HA . 31095 1 9 . 1 . 1 2 2 MET HB2 H 1 1.971 . . . . . . . A 2 MET HB2 . 31095 1 10 . 1 . 1 2 2 MET HB3 H 1 1.971 . . . . . . . A 2 MET HB3 . 31095 1 11 . 1 . 1 2 2 MET CA C 13 55.399 . . . . . . . A 2 MET CA . 31095 1 12 . 1 . 1 2 2 MET CB C 13 32.622 . . . . . . . A 2 MET CB . 31095 1 13 . 1 . 1 2 2 MET N N 15 123.724 . . . . . . . A 2 MET N . 31095 1 14 . 1 . 1 3 3 ILE H H 1 8.292 . . . . . . . A 3 ILE H . 31095 1 15 . 1 . 1 3 3 ILE HA H 1 4.086 . . . . . . . A 3 ILE HA . 31095 1 16 . 1 . 1 3 3 ILE HB H 1 1.789 . . . . . . . A 3 ILE HB . 31095 1 17 . 1 . 1 3 3 ILE CA C 13 61.059 . . . . . . . A 3 ILE CA . 31095 1 18 . 1 . 1 3 3 ILE CB C 13 38.489 . . . . . . . A 3 ILE CB . 31095 1 19 . 1 . 1 3 3 ILE N N 15 123.393 . . . . . . . A 3 ILE N . 31095 1 20 . 1 . 1 4 4 GLU H H 1 8.533 . . . . . . . A 4 GLU H . 31095 1 21 . 1 . 1 4 4 GLU HA H 1 4.295 . . . . . . . A 4 GLU HA . 31095 1 22 . 1 . 1 4 4 GLU HB2 H 1 1.903 . . . . . . . A 4 GLU HB2 . 31095 1 23 . 1 . 1 4 4 GLU HB3 H 1 1.903 . . . . . . . A 4 GLU HB3 . 31095 1 24 . 1 . 1 4 4 GLU CA C 13 55.577 . . . . . . . A 4 GLU CA . 31095 1 25 . 1 . 1 4 4 GLU CB C 13 28.930 . . . . . . . A 4 GLU CB . 31095 1 26 . 1 . 1 4 4 GLU N N 15 125.155 . . . . . . . A 4 GLU N . 31095 1 27 . 1 . 1 5 5 ASP H H 1 8.623 . . . . . . . A 5 ASP H . 31095 1 28 . 1 . 1 5 5 ASP HA H 1 4.910 . . . . . . . A 5 ASP HA . 31095 1 29 . 1 . 1 5 5 ASP HB2 H 1 2.675 . . . . . . . A 5 ASP HB2 . 31095 1 30 . 1 . 1 5 5 ASP HB3 H 1 2.675 . . . . . . . A 5 ASP HB3 . 31095 1 31 . 1 . 1 5 5 ASP CA C 13 51.284 . . . . . . . A 5 ASP CA . 31095 1 32 . 1 . 1 5 5 ASP CB C 13 39.133 . . . . . . . A 5 ASP CB . 31095 1 33 . 1 . 1 5 5 ASP N N 15 121.884 . . . . . . . A 5 ASP N . 31095 1 34 . 1 . 1 6 6 PRO HA H 1 4.348 . . . . . . . A 6 PRO HA . 31095 1 35 . 1 . 1 6 6 PRO HB2 H 1 1.922 . . . . . . . A 6 PRO HB2 . 31095 1 36 . 1 . 1 6 6 PRO HB3 H 1 1.922 . . . . . . . A 6 PRO HB3 . 31095 1 37 . 1 . 1 6 6 PRO CA C 13 63.831 . . . . . . . A 6 PRO CA . 31095 1 38 . 1 . 1 6 6 PRO CB C 13 32.034 . . . . . . . A 6 PRO CB . 31095 1 39 . 1 . 1 7 7 GLU H H 1 8.370 . . . . . . . A 7 GLU H . 31095 1 40 . 1 . 1 7 7 GLU HA H 1 4.232 . . . . . . . A 7 GLU HA . 31095 1 41 . 1 . 1 7 7 GLU HB2 H 1 1.933 . . . . . . . A 7 GLU HB2 . 31095 1 42 . 1 . 1 7 7 GLU HB3 H 1 1.933 . . . . . . . A 7 GLU HB3 . 31095 1 43 . 1 . 1 7 7 GLU CA C 13 55.935 . . . . . . . A 7 GLU CA . 31095 1 44 . 1 . 1 7 7 GLU CB C 13 28.338 . . . . . . . A 7 GLU CB . 31095 1 45 . 1 . 1 7 7 GLU N N 15 118.773 . . . . . . . A 7 GLU N . 31095 1 46 . 1 . 1 8 8 ALA H H 1 8.049 . . . . . . . A 8 ALA H . 31095 1 47 . 1 . 1 8 8 ALA HA H 1 4.193 . . . . . . . A 8 ALA HA . 31095 1 48 . 1 . 1 8 8 ALA HB1 H 1 1.374 . . . . . . . A 8 ALA HB1 . 31095 1 49 . 1 . 1 8 8 ALA HB2 H 1 1.374 . . . . . . . A 8 ALA HB2 . 31095 1 50 . 1 . 1 8 8 ALA HB3 H 1 1.374 . . . . . . . A 8 ALA HB3 . 31095 1 51 . 1 . 1 8 8 ALA CA C 13 53.014 . . . . . . . A 8 ALA CA . 31095 1 52 . 1 . 1 8 8 ALA CB C 13 18.946 . . . . . . . A 8 ALA CB . 31095 1 53 . 1 . 1 8 8 ALA N N 15 124.295 . . . . . . . A 8 ALA N . 31095 1 54 . 1 . 1 9 9 GLY H H 1 8.378 . . . . . . . A 9 GLY H . 31095 1 55 . 1 . 1 9 9 GLY HA2 H 1 3.811 . . . . . . . A 9 GLY HA2 . 31095 1 56 . 1 . 1 9 9 GLY HA3 H 1 3.811 . . . . . . . A 9 GLY HA3 . 31095 1 57 . 1 . 1 9 9 GLY CA C 13 45.275 . . . . . . . A 9 GLY CA . 31095 1 58 . 1 . 1 9 9 GLY N N 15 107.847 . . . . . . . A 9 GLY N . 31095 1 59 . 1 . 1 10 10 HIS H H 1 8.222 . . . . . . . A 10 HIS H . 31095 1 60 . 1 . 1 10 10 HIS HA H 1 4.612 . . . . . . . A 10 HIS HA . 31095 1 61 . 1 . 1 10 10 HIS HB2 H 1 3.044 . . . . . . . A 10 HIS HB2 . 31095 1 62 . 1 . 1 10 10 HIS HB3 H 1 3.044 . . . . . . . A 10 HIS HB3 . 31095 1 63 . 1 . 1 10 10 HIS CA C 13 55.015 . . . . . . . A 10 HIS CA . 31095 1 64 . 1 . 1 10 10 HIS CB C 13 28.795 . . . . . . . A 10 HIS CB . 31095 1 65 . 1 . 1 10 10 HIS N N 15 117.832 . . . . . . . A 10 HIS N . 31095 1 66 . 1 . 1 11 11 PHE H H 1 8.361 . . . . . . . A 11 PHE H . 31095 1 67 . 1 . 1 11 11 PHE HA H 1 4.560 . . . . . . . A 11 PHE HA . 31095 1 68 . 1 . 1 11 11 PHE HB2 H 1 2.960 . . . . . . . A 11 PHE HB2 . 31095 1 69 . 1 . 1 11 11 PHE HB3 H 1 2.960 . . . . . . . A 11 PHE HB3 . 31095 1 70 . 1 . 1 11 11 PHE CA C 13 57.860 . . . . . . . A 11 PHE CA . 31095 1 71 . 1 . 1 11 11 PHE CB C 13 39.609 . . . . . . . A 11 PHE CB . 31095 1 72 . 1 . 1 11 11 PHE N N 15 121.264 . . . . . . . A 11 PHE N . 31095 1 73 . 1 . 1 12 12 HIS H H 1 8.555 . . . . . . . A 12 HIS H . 31095 1 74 . 1 . 1 12 12 HIS HA H 1 4.703 . . . . . . . A 12 HIS HA . 31095 1 75 . 1 . 1 12 12 HIS HB2 H 1 3.116 . . . . . . . A 12 HIS HB2 . 31095 1 76 . 1 . 1 12 12 HIS HB3 H 1 3.116 . . . . . . . A 12 HIS HB3 . 31095 1 77 . 1 . 1 12 12 HIS CA C 13 55.061 . . . . . . . A 12 HIS CA . 31095 1 78 . 1 . 1 12 12 HIS CB C 13 29.181 . . . . . . . A 12 HIS CB . 31095 1 79 . 1 . 1 12 12 HIS N N 15 121.056 . . . . . . . A 12 HIS N . 31095 1 80 . 1 . 1 13 13 THR H H 1 8.339 . . . . . . . A 13 THR H . 31095 1 81 . 1 . 1 13 13 THR HA H 1 4.314 . . . . . . . A 13 THR HA . 31095 1 82 . 1 . 1 13 13 THR HB H 1 4.198 . . . . . . . A 13 THR HB . 31095 1 83 . 1 . 1 13 13 THR CA C 13 61.782 . . . . . . . A 13 THR CA . 31095 1 84 . 1 . 1 13 13 THR CB C 13 69.881 . . . . . . . A 13 THR CB . 31095 1 85 . 1 . 1 13 13 THR N N 15 116.567 . . . . . . . A 13 THR N . 31095 1 86 . 1 . 1 14 14 SER H H 1 8.558 . . . . . . . A 14 SER H . 31095 1 87 . 1 . 1 14 14 SER HA H 1 4.430 . . . . . . . A 14 SER HA . 31095 1 88 . 1 . 1 14 14 SER HB2 H 1 3.829 . . . . . . . A 14 SER HB2 . 31095 1 89 . 1 . 1 14 14 SER HB3 H 1 3.829 . . . . . . . A 14 SER HB3 . 31095 1 90 . 1 . 1 14 14 SER CA C 13 58.390 . . . . . . . A 14 SER CA . 31095 1 91 . 1 . 1 14 14 SER CB C 13 63.688 . . . . . . . A 14 SER CB . 31095 1 92 . 1 . 1 14 14 SER N N 15 118.589 . . . . . . . A 14 SER N . 31095 1 93 . 1 . 1 15 15 SER H H 1 8.602 . . . . . . . A 15 SER H . 31095 1 94 . 1 . 1 15 15 SER HA H 1 4.496 . . . . . . . A 15 SER HA . 31095 1 95 . 1 . 1 15 15 SER HB2 H 1 3.847 . . . . . . . A 15 SER HB2 . 31095 1 96 . 1 . 1 15 15 SER HB3 H 1 3.847 . . . . . . . A 15 SER HB3 . 31095 1 97 . 1 . 1 15 15 SER CA C 13 58.275 . . . . . . . A 15 SER CA . 31095 1 98 . 1 . 1 15 15 SER CB C 13 63.707 . . . . . . . A 15 SER CB . 31095 1 99 . 1 . 1 15 15 SER N N 15 118.641 . . . . . . . A 15 SER N . 31095 1 100 . 1 . 1 16 16 ALA H H 1 8.405 . . . . . . . A 16 ALA H . 31095 1 101 . 1 . 1 16 16 ALA HA H 1 4.249 . . . . . . . A 16 ALA HA . 31095 1 102 . 1 . 1 16 16 ALA HB1 H 1 1.358 . . . . . . . A 16 ALA HB1 . 31095 1 103 . 1 . 1 16 16 ALA HB2 H 1 1.358 . . . . . . . A 16 ALA HB2 . 31095 1 104 . 1 . 1 16 16 ALA HB3 H 1 1.358 . . . . . . . A 16 ALA HB3 . 31095 1 105 . 1 . 1 16 16 ALA CA C 13 52.442 . . . . . . . A 16 ALA CA . 31095 1 106 . 1 . 1 16 16 ALA CB C 13 19.321 . . . . . . . A 16 ALA CB . 31095 1 107 . 1 . 1 16 16 ALA N N 15 126.989 . . . . . . . A 16 ALA N . 31095 1 stop_ save_