################################### # 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 34413 _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 TOCSY' . . . 34413 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 . . 34413 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 GLY HA2 H 1 4.098 . . . . . . . A 1 GLY HA2 . 34413 1 2 . 1 . 1 1 1 GLY HA3 H 1 4.098 . . . . . . . A 1 GLY HA3 . 34413 1 3 . 1 . 1 2 2 TRP H H 1 7.535 . . . . . . . A 2 TRP H . 34413 1 4 . 1 . 1 2 2 TRP HA H 1 4.509 . . . . . . . A 2 TRP HA . 34413 1 5 . 1 . 1 2 2 TRP HB2 H 1 3.325 . . . . . . . A 2 TRP HB2 . 34413 1 6 . 1 . 1 2 2 TRP HB3 H 1 3.231 . . . . . . . A 2 TRP HB3 . 34413 1 7 . 1 . 1 3 3 GLY H H 1 8.410 . . . . . . . A 3 GLY H . 34413 1 8 . 1 . 1 3 3 GLY HA2 H 1 3.956 . . . . . . . A 3 GLY HA2 . 34413 1 9 . 1 . 1 3 3 GLY HA3 H 1 3.956 . . . . . . . A 3 GLY HA3 . 34413 1 10 . 1 . 1 4 4 SER H H 1 7.991 . . . . . . . A 4 SER H . 34413 1 11 . 1 . 1 4 4 SER HA H 1 4.334 . . . . . . . A 4 SER HA . 34413 1 12 . 1 . 1 4 4 SER HB2 H 1 3.929 . . . . . . . A 4 SER HB2 . 34413 1 13 . 1 . 1 4 4 SER HB3 H 1 3.929 . . . . . . . A 4 SER HB3 . 34413 1 14 . 1 . 1 5 5 ILE H H 1 7.810 . . . . . . . A 5 ILE H . 34413 1 15 . 1 . 1 5 5 ILE HA H 1 3.861 . . . . . . . A 5 ILE HA . 34413 1 16 . 1 . 1 5 5 ILE HG12 H 1 1.763 . . . . . . . A 5 ILE HG12 . 34413 1 17 . 1 . 1 5 5 ILE HD11 H 1 0.532 . . . . . . . A 5 ILE HD11 . 34413 1 18 . 1 . 1 5 5 ILE HD12 H 1 0.532 . . . . . . . A 5 ILE HD12 . 34413 1 19 . 1 . 1 5 5 ILE HD13 H 1 0.532 . . . . . . . A 5 ILE HD13 . 34413 1 20 . 1 . 1 6 6 PHE H H 1 8.215 . . . . . . . A 6 PHE H . 34413 1 21 . 1 . 1 6 6 PHE HB2 H 1 3.245 . . . . . . . A 6 PHE HB2 . 34413 1 22 . 1 . 1 6 6 PHE HB3 H 1 2.965 . . . . . . . A 6 PHE HB3 . 34413 1 23 . 1 . 1 7 7 LYS H H 1 8.265 . . . . . . . A 7 LYS H . 34413 1 24 . 1 . 1 7 7 LYS HA H 1 4.215 . . . . . . . A 7 LYS HA . 34413 1 25 . 1 . 1 7 7 LYS HB2 H 1 1.848 . . . . . . . A 7 LYS HB2 . 34413 1 26 . 1 . 1 7 7 LYS HB3 H 1 1.848 . . . . . . . A 7 LYS HB3 . 34413 1 27 . 1 . 1 8 8 HIS H H 1 8.472 . . . . . . . A 8 HIS H . 34413 1 28 . 1 . 1 8 8 HIS HA H 1 4.514 . . . . . . . A 8 HIS HA . 34413 1 29 . 1 . 1 8 8 HIS HB2 H 1 3.338 . . . . . . . A 8 HIS HB2 . 34413 1 30 . 1 . 1 8 8 HIS HB3 H 1 3.225 . . . . . . . A 8 HIS HB3 . 34413 1 31 . 1 . 1 9 9 GLY H H 1 8.404 . . . . . . . A 9 GLY H . 34413 1 32 . 1 . 1 9 9 GLY HA2 H 1 3.844 . . . . . . . A 9 GLY HA2 . 34413 1 33 . 1 . 1 9 9 GLY HA3 H 1 3.844 . . . . . . . A 9 GLY HA3 . 34413 1 34 . 1 . 1 10 10 ARG H H 1 8.220 . . . . . . . A 10 ARG H . 34413 1 35 . 1 . 1 10 10 ARG HA H 1 4.295 . . . . . . . A 10 ARG HA . 34413 1 36 . 1 . 1 10 10 ARG HD2 H 1 3.121 . . . . . . . A 10 ARG HD2 . 34413 1 37 . 1 . 1 10 10 ARG HD3 H 1 3.121 . . . . . . . A 10 ARG HD3 . 34413 1 38 . 1 . 1 11 11 HIS H H 1 8.406 . . . . . . . A 11 HIS H . 34413 1 39 . 1 . 1 11 11 HIS HA H 1 4.632 . . . . . . . A 11 HIS HA . 34413 1 40 . 1 . 1 11 11 HIS HB2 H 1 3.297 . . . . . . . A 11 HIS HB2 . 34413 1 41 . 1 . 1 11 11 HIS HB3 H 1 3.297 . . . . . . . A 11 HIS HB3 . 34413 1 42 . 1 . 1 12 12 ALA H H 1 8.317 . . . . . . . A 12 ALA H . 34413 1 43 . 1 . 1 12 12 ALA HA H 1 4.223 . . . . . . . A 12 ALA HA . 34413 1 44 . 1 . 1 12 12 ALA HB1 H 1 1.445 . . . . . . . A 12 ALA HB1 . 34413 1 45 . 1 . 1 12 12 ALA HB2 H 1 1.445 . . . . . . . A 12 ALA HB2 . 34413 1 46 . 1 . 1 12 12 ALA HB3 H 1 1.445 . . . . . . . A 12 ALA HB3 . 34413 1 47 . 1 . 1 13 13 ALA H H 1 8.515 . . . . . . . A 13 ALA H . 34413 1 48 . 1 . 1 13 13 ALA HA H 1 4.315 . . . . . . . A 13 ALA HA . 34413 1 49 . 1 . 1 13 13 ALA HB1 H 1 1.578 . . . . . . . A 13 ALA HB1 . 34413 1 50 . 1 . 1 13 13 ALA HB2 H 1 1.578 . . . . . . . A 13 ALA HB2 . 34413 1 51 . 1 . 1 13 13 ALA HB3 H 1 1.578 . . . . . . . A 13 ALA HB3 . 34413 1 52 . 1 . 1 14 14 LYS H H 1 8.054 . . . . . . . A 14 LYS H . 34413 1 53 . 1 . 1 14 14 LYS HA H 1 3.974 . . . . . . . A 14 LYS HA . 34413 1 54 . 1 . 1 14 14 LYS HB2 H 1 1.834 . . . . . . . A 14 LYS HB2 . 34413 1 55 . 1 . 1 14 14 LYS HB3 H 1 1.834 . . . . . . . A 14 LYS HB3 . 34413 1 56 . 1 . 1 15 15 HIS H H 1 8.182 . . . . . . . A 15 HIS H . 34413 1 57 . 1 . 1 15 15 HIS HA H 1 4.281 . . . . . . . A 15 HIS HA . 34413 1 58 . 1 . 1 15 15 HIS HB2 H 1 3.246 . . . . . . . A 15 HIS HB2 . 34413 1 59 . 1 . 1 15 15 HIS HB3 H 1 3.246 . . . . . . . A 15 HIS HB3 . 34413 1 60 . 1 . 1 16 16 ILE H H 1 8.507 . . . . . . . A 16 ILE H . 34413 1 61 . 1 . 1 16 16 ILE HA H 1 3.815 . . . . . . . A 16 ILE HA . 34413 1 62 . 1 . 1 16 16 ILE HB H 1 1.916 . . . . . . . A 16 ILE HB . 34413 1 63 . 1 . 1 16 16 ILE HG21 H 1 0.928 . . . . . . . A 16 ILE HG21 . 34413 1 64 . 1 . 1 16 16 ILE HG22 H 1 0.928 . . . . . . . A 16 ILE HG22 . 34413 1 65 . 1 . 1 16 16 ILE HG23 H 1 0.928 . . . . . . . A 16 ILE HG23 . 34413 1 66 . 1 . 1 17 17 GLY H H 1 8.341 . . . . . . . A 17 GLY H . 34413 1 67 . 1 . 1 17 17 GLY HA2 H 1 3.932 . . . . . . . A 17 GLY HA2 . 34413 1 68 . 1 . 1 17 17 GLY HA3 H 1 3.932 . . . . . . . A 17 GLY HA3 . 34413 1 69 . 1 . 1 18 18 HIS H H 1 7.996 . . . . . . . A 18 HIS H . 34413 1 70 . 1 . 1 18 18 HIS HA H 1 4.588 . . . . . . . A 18 HIS HA . 34413 1 71 . 1 . 1 18 18 HIS HB2 H 1 3.373 . . . . . . . A 18 HIS HB2 . 34413 1 72 . 1 . 1 18 18 HIS HB3 H 1 3.373 . . . . . . . A 18 HIS HB3 . 34413 1 73 . 1 . 1 19 19 ALA H H 1 8.110 . . . . . . . A 19 ALA H . 34413 1 74 . 1 . 1 19 19 ALA HA H 1 4.204 . . . . . . . A 19 ALA HA . 34413 1 75 . 1 . 1 19 19 ALA HB1 H 1 1.565 . . . . . . . A 19 ALA HB1 . 34413 1 76 . 1 . 1 19 19 ALA HB2 H 1 1.565 . . . . . . . A 19 ALA HB2 . 34413 1 77 . 1 . 1 19 19 ALA HB3 H 1 1.565 . . . . . . . A 19 ALA HB3 . 34413 1 78 . 1 . 1 20 20 ALA H H 1 8.444 . . . . . . . A 20 ALA H . 34413 1 79 . 1 . 1 20 20 ALA HA H 1 4.315 . . . . . . . A 20 ALA HA . 34413 1 80 . 1 . 1 20 20 ALA HB1 H 1 1.459 . . . . . . . A 20 ALA HB1 . 34413 1 81 . 1 . 1 20 20 ALA HB2 H 1 1.459 . . . . . . . A 20 ALA HB2 . 34413 1 82 . 1 . 1 20 20 ALA HB3 H 1 1.459 . . . . . . . A 20 ALA HB3 . 34413 1 83 . 1 . 1 21 21 VAL H H 1 8.208 . . . . . . . A 21 VAL H . 34413 1 84 . 1 . 1 21 21 VAL HA H 1 3.675 . . . . . . . A 21 VAL HA . 34413 1 85 . 1 . 1 21 21 VAL HB H 1 2.201 . . . . . . . A 21 VAL HB . 34413 1 86 . 1 . 1 21 21 VAL HG11 H 1 1.105 . . . . . . . A 21 VAL HG11 . 34413 1 87 . 1 . 1 21 21 VAL HG12 H 1 1.105 . . . . . . . A 21 VAL HG12 . 34413 1 88 . 1 . 1 21 21 VAL HG13 H 1 1.105 . . . . . . . A 21 VAL HG13 . 34413 1 89 . 1 . 1 21 21 VAL HG21 H 1 1.018 . . . . . . . A 21 VAL HG21 . 34413 1 90 . 1 . 1 21 21 VAL HG22 H 1 1.018 . . . . . . . A 21 VAL HG22 . 34413 1 91 . 1 . 1 21 21 VAL HG23 H 1 1.018 . . . . . . . A 21 VAL HG23 . 34413 1 92 . 1 . 1 22 22 ASN H H 1 8.256 . . . . . . . A 22 ASN H . 34413 1 93 . 1 . 1 22 22 ASN HA H 1 4.375 . . . . . . . A 22 ASN HA . 34413 1 94 . 1 . 1 22 22 ASN HB2 H 1 2.733 . . . . . . . A 22 ASN HB2 . 34413 1 95 . 1 . 1 22 22 ASN HB3 H 1 2.733 . . . . . . . A 22 ASN HB3 . 34413 1 96 . 1 . 1 23 23 HIS H H 1 8.289 . . . . . . . A 23 HIS H . 34413 1 97 . 1 . 1 23 23 HIS HA H 1 4.706 . . . . . . . A 23 HIS HA . 34413 1 98 . 1 . 1 23 23 HIS HB2 H 1 3.413 . . . . . . . A 23 HIS HB2 . 34413 1 99 . 1 . 1 23 23 HIS HB3 H 1 3.267 . . . . . . . A 23 HIS HB3 . 34413 1 100 . 1 . 1 24 24 TYR H H 1 7.667 . . . . . . . A 24 TYR H . 34413 1 101 . 1 . 1 24 24 TYR HB2 H 1 3.315 . . . . . . . A 24 TYR HB2 . 34413 1 102 . 1 . 1 24 24 TYR HB3 H 1 2.928 . . . . . . . A 24 TYR HB3 . 34413 1 103 . 1 . 1 25 25 LEU H H 1 7.942 . . . . . . . A 25 LEU H . 34413 1 104 . 1 . 1 25 25 LEU HA H 1 4.288 . . . . . . . A 25 LEU HA . 34413 1 105 . 1 . 1 25 25 LEU HB2 H 1 1.823 . . . . . . . A 25 LEU HB2 . 34413 1 106 . 1 . 1 25 25 LEU HB3 H 1 1.701 . . . . . . . A 25 LEU HB3 . 34413 1 107 . 1 . 1 25 25 LEU HG H 1 1.400 . . . . . . . A 25 LEU HG . 34413 1 stop_ save_