################################### # 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 31089 _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-1H TOCSY' . . . 31089 1 2 '2D 1H-1H NOESY' . . . 31089 1 3 '2D 1H-1H COSY' . . . 31089 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 3.670 . . 2 . . . . A 1 GLY HA2 . 31089 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.388 . . 2 . . . . A 1 GLY HA3 . 31089 1 3 . 1 . 1 2 2 GLU H H 1 7.816 . . 1 . . . . A 2 GLU H . 31089 1 4 . 1 . 1 2 2 GLU HA H 1 4.448 . . 1 . . . . A 2 GLU HA . 31089 1 5 . 1 . 1 2 2 GLU HB2 H 1 1.975 . . 2 . . . . A 2 GLU HB2 . 31089 1 6 . 1 . 1 2 2 GLU HB3 H 1 1.825 . . 2 . . . . A 2 GLU HB3 . 31089 1 7 . 1 . 1 2 2 GLU HG2 H 1 2.004 . . 1 . . . . A 2 GLU HG2 . 31089 1 8 . 1 . 1 2 2 GLU HG3 H 1 2.004 . . 1 . . . . A 2 GLU HG3 . 31089 1 9 . 1 . 1 3 3 TRP H H 1 8.750 . . 1 . . . . A 3 TRP H . 31089 1 10 . 1 . 1 3 3 TRP HA H 1 4.848 . . 1 . . . . A 3 TRP HA . 31089 1 11 . 1 . 1 3 3 TRP HB2 H 1 3.106 . . 2 . . . . A 3 TRP HB2 . 31089 1 12 . 1 . 1 3 3 TRP HB3 H 1 2.879 . . 2 . . . . A 3 TRP HB3 . 31089 1 13 . 1 . 1 3 3 TRP HD1 H 1 7.290 . . 1 . . . . A 3 TRP HD1 . 31089 1 14 . 1 . 1 3 3 TRP HE1 H 1 10.033 . . 1 . . . . A 3 TRP HE1 . 31089 1 15 . 1 . 1 3 3 TRP HE3 H 1 6.916 . . 1 . . . . A 3 TRP HE3 . 31089 1 16 . 1 . 1 3 3 TRP HZ2 H 1 7.317 . . 1 . . . . A 3 TRP HZ2 . 31089 1 17 . 1 . 1 3 3 TRP HZ3 H 1 7.072 . . 1 . . . . A 3 TRP HZ3 . 31089 1 18 . 1 . 1 3 3 TRP HH2 H 1 7.183 . . 1 . . . . A 3 TRP HH2 . 31089 1 19 . 1 . 1 4 4 ALA H H 1 8.869 . . 1 . . . . A 4 ALA H . 31089 1 20 . 1 . 1 4 4 ALA HA H 1 4.760 . . 1 . . . . A 4 ALA HA . 31089 1 21 . 1 . 1 4 4 ALA HB1 H 1 1.331 . . 1 . . . . A 4 ALA HB1 . 31089 1 22 . 1 . 1 4 4 ALA HB2 H 1 1.331 . . 1 . . . . A 4 ALA HB2 . 31089 1 23 . 1 . 1 4 4 ALA HB3 H 1 1.331 . . 1 . . . . A 4 ALA HB3 . 31089 1 24 . 1 . 1 5 5 TYR H H 1 8.780 . . 1 . . . . A 5 TYR H . 31089 1 25 . 1 . 1 5 5 TYR HA H 1 3.635 . . 1 . . . . A 5 TYR HA . 31089 1 26 . 1 . 1 5 5 TYR HB2 H 1 2.481 . . 2 . . . . A 5 TYR HB2 . 31089 1 27 . 1 . 1 5 5 TYR HB3 H 1 2.393 . . 2 . . . . A 5 TYR HB3 . 31089 1 28 . 1 . 1 5 5 TYR HD1 H 1 6.291 . . 1 . . . . A 5 TYR HD1 . 31089 1 29 . 1 . 1 5 5 TYR HD2 H 1 6.291 . . 1 . . . . A 5 TYR HD2 . 31089 1 30 . 1 . 1 5 5 TYR HE1 H 1 6.491 . . 1 . . . . A 5 TYR HE1 . 31089 1 31 . 1 . 1 5 5 TYR HE2 H 1 6.491 . . 1 . . . . A 5 TYR HE2 . 31089 1 32 . 1 . 1 6 6 ASN H H 1 7.715 . . 1 . . . . A 6 ASN H . 31089 1 33 . 1 . 1 6 6 ASN HA H 1 4.951 . . 1 . . . . A 6 ASN HA . 31089 1 34 . 1 . 1 6 6 ASN HB2 H 1 3.284 . . 2 . . . . A 6 ASN HB2 . 31089 1 35 . 1 . 1 6 6 ASN HB3 H 1 2.483 . . 2 . . . . A 6 ASN HB3 . 31089 1 36 . 1 . 1 6 6 ASN HD21 H 1 7.170 . . 2 . . . . A 6 ASN HD21 . 31089 1 37 . 1 . 1 6 6 ASN HD22 H 1 7.290 . . 2 . . . . A 6 ASN HD22 . 31089 1 38 . 1 . 1 7 7 PRO HA H 1 3.969 . . 1 . . . . A 7 PRO HA . 31089 1 39 . 1 . 1 7 7 PRO HB2 H 1 2.414 . . 2 . . . . A 7 PRO HB2 . 31089 1 40 . 1 . 1 7 7 PRO HB3 H 1 1.998 . . 2 . . . . A 7 PRO HB3 . 31089 1 41 . 1 . 1 7 7 PRO HG2 H 1 2.049 . . 1 . . . . A 7 PRO HG2 . 31089 1 42 . 1 . 1 7 7 PRO HG3 H 1 2.049 . . 1 . . . . A 7 PRO HG3 . 31089 1 43 . 1 . 1 7 7 PRO HD2 H 1 3.816 . . 1 . . . . A 7 PRO HD2 . 31089 1 44 . 1 . 1 7 7 PRO HD3 H 1 3.816 . . 1 . . . . A 7 PRO HD3 . 31089 1 45 . 1 . 1 8 8 ALA H H 1 7.836 . . 1 . . . . A 8 ALA H . 31089 1 46 . 1 . 1 8 8 ALA HA H 1 4.198 . . 1 . . . . A 8 ALA HA . 31089 1 47 . 1 . 1 8 8 ALA HB1 H 1 1.422 . . 1 . . . . A 8 ALA HB1 . 31089 1 48 . 1 . 1 8 8 ALA HB2 H 1 1.422 . . 1 . . . . A 8 ALA HB2 . 31089 1 49 . 1 . 1 8 8 ALA HB3 H 1 1.422 . . 1 . . . . A 8 ALA HB3 . 31089 1 50 . 1 . 1 9 9 THR H H 1 7.060 . . 1 . . . . A 9 THR H . 31089 1 51 . 1 . 1 9 9 THR HA H 1 4.391 . . 1 . . . . A 9 THR HA . 31089 1 52 . 1 . 1 9 9 THR HB H 1 4.229 . . 1 . . . . A 9 THR HB . 31089 1 53 . 1 . 1 9 9 THR HG21 H 1 1.059 . . 1 . . . . A 9 THR HG21 . 31089 1 54 . 1 . 1 9 9 THR HG22 H 1 1.059 . . 1 . . . . A 9 THR HG22 . 31089 1 55 . 1 . 1 9 9 THR HG23 H 1 1.059 . . 1 . . . . A 9 THR HG23 . 31089 1 56 . 1 . 1 10 10 GLY H H 1 8.318 . . 1 . . . . A 10 GLY H . 31089 1 57 . 1 . 1 10 10 GLY HA2 H 1 4.026 . . 2 . . . . A 10 GLY HA2 . 31089 1 58 . 1 . 1 10 10 GLY HA3 H 1 3.713 . . 2 . . . . A 10 GLY HA3 . 31089 1 59 . 1 . 1 11 11 LYS H H 1 7.342 . . 1 . . . . A 11 LYS H . 31089 1 60 . 1 . 1 11 11 LYS HA H 1 4.701 . . 1 . . . . A 11 LYS HA . 31089 1 61 . 1 . 1 11 11 LYS HB2 H 1 1.908 . . 2 . . . . A 11 LYS HB2 . 31089 1 62 . 1 . 1 11 11 LYS HB3 H 1 1.585 . . 2 . . . . A 11 LYS HB3 . 31089 1 63 . 1 . 1 11 11 LYS HG2 H 1 1.346 . . 1 . . . . A 11 LYS HG2 . 31089 1 64 . 1 . 1 11 11 LYS HG3 H 1 1.346 . . 1 . . . . A 11 LYS HG3 . 31089 1 65 . 1 . 1 11 11 LYS HD2 H 1 1.705 . . 2 . . . . A 11 LYS HD2 . 31089 1 66 . 1 . 1 11 11 LYS HD3 H 1 1.639 . . 2 . . . . A 11 LYS HD3 . 31089 1 67 . 1 . 1 11 11 LYS HE2 H 1 3.031 . . 1 . . . . A 11 LYS HE2 . 31089 1 68 . 1 . 1 11 11 LYS HE3 H 1 3.031 . . 1 . . . . A 11 LYS HE3 . 31089 1 69 . 1 . 1 12 12 PHE H H 1 8.644 . . 1 . . . . A 12 PHE H . 31089 1 70 . 1 . 1 12 12 PHE HA H 1 4.805 . . 1 . . . . A 12 PHE HA . 31089 1 71 . 1 . 1 12 12 PHE HB2 H 1 2.832 . . 2 . . . . A 12 PHE HB2 . 31089 1 72 . 1 . 1 12 12 PHE HB3 H 1 2.369 . . 2 . . . . A 12 PHE HB3 . 31089 1 73 . 1 . 1 12 12 PHE HD1 H 1 7.033 . . 1 . . . . A 12 PHE HD1 . 31089 1 74 . 1 . 1 12 12 PHE HD2 H 1 7.033 . . 1 . . . . A 12 PHE HD2 . 31089 1 75 . 1 . 1 12 12 PHE HE1 H 1 7.340 . . 1 . . . . A 12 PHE HE1 . 31089 1 76 . 1 . 1 12 12 PHE HE2 H 1 7.340 . . 1 . . . . A 12 PHE HE2 . 31089 1 77 . 1 . 1 12 12 PHE HZ H 1 7.212 . . 1 . . . . A 12 PHE HZ . 31089 1 78 . 1 . 1 13 13 ALA H H 1 8.734 . . 1 . . . . A 13 ALA H . 31089 1 79 . 1 . 1 13 13 ALA HA H 1 4.683 . . 1 . . . . A 13 ALA HA . 31089 1 80 . 1 . 1 13 13 ALA HB1 H 1 1.395 . . 1 . . . . A 13 ALA HB1 . 31089 1 81 . 1 . 1 13 13 ALA HB2 H 1 1.395 . . 1 . . . . A 13 ALA HB2 . 31089 1 82 . 1 . 1 13 13 ALA HB3 H 1 1.395 . . 1 . . . . A 13 ALA HB3 . 31089 1 83 . 1 . 1 14 14 TRP H H 1 8.668 . . 1 . . . . A 14 TRP H . 31089 1 84 . 1 . 1 14 14 TRP HA H 1 4.614 . . 1 . . . . A 14 TRP HA . 31089 1 85 . 1 . 1 14 14 TRP HB2 H 1 2.938 . . 2 . . . . A 14 TRP HB2 . 31089 1 86 . 1 . 1 14 14 TRP HB3 H 1 2.399 . . 2 . . . . A 14 TRP HB3 . 31089 1 87 . 1 . 1 14 14 TRP HD1 H 1 7.011 . . 1 . . . . A 14 TRP HD1 . 31089 1 88 . 1 . 1 14 14 TRP HE1 H 1 10.054 . . 1 . . . . A 14 TRP HE1 . 31089 1 89 . 1 . 1 14 14 TRP HE3 H 1 6.210 . . 1 . . . . A 14 TRP HE3 . 31089 1 90 . 1 . 1 14 14 TRP HZ2 H 1 7.275 . . 1 . . . . A 14 TRP HZ2 . 31089 1 91 . 1 . 1 14 14 TRP HZ3 H 1 6.772 . . 1 . . . . A 14 TRP HZ3 . 31089 1 92 . 1 . 1 14 14 TRP HH2 H 1 7.038 . . 1 . . . . A 14 TRP HH2 . 31089 1 93 . 1 . 1 15 15 THR H H 1 8.360 . . 1 . . . . A 15 THR H . 31089 1 94 . 1 . 1 15 15 THR HA H 1 4.394 . . 1 . . . . A 15 THR HA . 31089 1 95 . 1 . 1 15 15 THR HB H 1 4.033 . . 1 . . . . A 15 THR HB . 31089 1 96 . 1 . 1 15 15 THR HG21 H 1 1.087 . . 1 . . . . A 15 THR HG21 . 31089 1 97 . 1 . 1 15 15 THR HG22 H 1 1.087 . . 1 . . . . A 15 THR HG22 . 31089 1 98 . 1 . 1 15 15 THR HG23 H 1 1.087 . . 1 . . . . A 15 THR HG23 . 31089 1 99 . 1 . 1 16 16 GLU H H 1 8.342 . . 1 . . . . A 16 GLU H . 31089 1 100 . 1 . 1 16 16 GLU HA H 1 4.077 . . 1 . . . . A 16 GLU HA . 31089 1 101 . 1 . 1 16 16 GLU HB2 H 1 2.071 . . 2 . . . . A 16 GLU HB2 . 31089 1 102 . 1 . 1 16 16 GLU HB3 H 1 1.871 . . 2 . . . . A 16 GLU HB3 . 31089 1 103 . 1 . 1 16 16 GLU HG2 H 1 2.294 . . 1 . . . . A 16 GLU HG2 . 31089 1 104 . 1 . 1 16 16 GLU HG3 H 1 2.294 . . 1 . . . . A 16 GLU HG3 . 31089 1 105 . 1 . 1 17 17 NH2 HN1 H 1 7.123 . . 2 . . . . A 17 NH2 HN1 . 31089 1 106 . 1 . 1 17 17 NH2 HN2 H 1 7.545 . . 2 . . . . A 17 NH2 HN2 . 31089 1 stop_ save_