################################### # 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 31169 _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' . . . 31169 1 2 '2D 1H-1H NOESY' . . . 31169 1 3 '2D 1H-13C HSQC' . . . 31169 1 4 '2D 1H-15N HSQC' . . . 31169 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 HIS HA H 1 4.271 0.000 . . . . . . A 1 HIS HA . 31169 1 2 . 1 . 1 1 1 HIS HB2 H 1 3.358 0.000 . . . . . . A 1 HIS HB2 . 31169 1 3 . 1 . 1 1 1 HIS HB3 H 1 3.244 0.000 . . . . . . A 1 HIS HB3 . 31169 1 4 . 1 . 1 1 1 HIS CA C 13 54.553 0.000 . . . . . . A 1 HIS CA . 31169 1 5 . 1 . 1 1 1 HIS CB C 13 28.899 0.000 . . . . . . A 1 HIS CB . 31169 1 6 . 1 . 1 2 2 CYS H H 1 8.864 0.000 . . . . . . A 2 CYS H . 31169 1 7 . 1 . 1 2 2 CYS HA H 1 4.846 0.000 . . . . . . A 2 CYS HA . 31169 1 8 . 1 . 1 2 2 CYS HB2 H 1 3.056 0.000 . . . . . . A 2 CYS HB2 . 31169 1 9 . 1 . 1 2 2 CYS HB3 H 1 2.967 0.000 . . . . . . A 2 CYS HB3 . 31169 1 10 . 1 . 1 2 2 CYS CA C 13 54.802 0.000 . . . . . . A 2 CYS CA . 31169 1 11 . 1 . 1 2 2 CYS CB C 13 41.928 0.000 . . . . . . A 2 CYS CB . 31169 1 12 . 1 . 1 2 2 CYS N N 15 122.308 0.000 . . . . . . A 2 CYS N . 31169 1 13 . 1 . 1 3 3 THR H H 1 8.688 0.000 . . . . . . A 3 THR H . 31169 1 14 . 1 . 1 3 3 THR HA H 1 4.596 0.000 . . . . . . A 3 THR HA . 31169 1 15 . 1 . 1 3 3 THR HB H 1 4.268 0.000 . . . . . . A 3 THR HB . 31169 1 16 . 1 . 1 3 3 THR HG21 H 1 1.315 0.005 . . . . . . A 3 THR HG21 . 31169 1 17 . 1 . 1 3 3 THR HG22 H 1 1.315 0.005 . . . . . . A 3 THR HG22 . 31169 1 18 . 1 . 1 3 3 THR HG23 H 1 1.315 0.005 . . . . . . A 3 THR HG23 . 31169 1 19 . 1 . 1 3 3 THR CA C 13 60.316 0.000 . . . . . . A 3 THR CA . 31169 1 20 . 1 . 1 3 3 THR CB C 13 68.984 0.000 . . . . . . A 3 THR CB . 31169 1 21 . 1 . 1 3 3 THR CG2 C 13 21.561 0.000 . . . . . . A 3 THR CG2 . 31169 1 22 . 1 . 1 3 3 THR N N 15 120.072 0.000 . . . . . . A 3 THR N . 31169 1 23 . 1 . 1 4 4 PRO HA H 1 4.262 0.000 . . . . . . A 4 PRO HA . 31169 1 24 . 1 . 1 4 4 PRO HB2 H 1 2.277 0.000 . . . . . . A 4 PRO HB2 . 31169 1 25 . 1 . 1 4 4 PRO HB3 H 1 1.866 0.000 . . . . . . A 4 PRO HB3 . 31169 1 26 . 1 . 1 4 4 PRO HG2 H 1 2.095 0.000 . . . . . . A 4 PRO HG2 . 31169 1 27 . 1 . 1 4 4 PRO HG3 H 1 1.979 0.000 . . . . . . A 4 PRO HG3 . 31169 1 28 . 1 . 1 4 4 PRO HD2 H 1 3.990 0.002 . . . . . . A 4 PRO HD2 . 31169 1 29 . 1 . 1 4 4 PRO HD3 H 1 3.744 0.004 . . . . . . A 4 PRO HD3 . 31169 1 30 . 1 . 1 4 4 PRO CA C 13 64.134 0.000 . . . . . . A 4 PRO CA . 31169 1 31 . 1 . 1 4 4 PRO CB C 13 31.669 0.000 . . . . . . A 4 PRO CB . 31169 1 32 . 1 . 1 4 4 PRO CG C 13 27.446 0.000 . . . . . . A 4 PRO CG . 31169 1 33 . 1 . 1 4 4 PRO CD C 13 51.029 0.000 . . . . . . A 4 PRO CD . 31169 1 34 . 1 . 1 5 5 ASN H H 1 8.591 0.000 . . . . . . A 5 ASN H . 31169 1 35 . 1 . 1 5 5 ASN HA H 1 4.469 0.000 . . . . . . A 5 ASN HA . 31169 1 36 . 1 . 1 5 5 ASN HB2 H 1 2.890 0.000 . 2 . . . . A 5 ASN HB2 . 31169 1 37 . 1 . 1 5 5 ASN HB3 H 1 2.890 0.000 . 2 . . . . A 5 ASN HB3 . 31169 1 38 . 1 . 1 5 5 ASN HD21 H 1 7.649 0.000 . . . . . . A 5 ASN HD21 . 31169 1 39 . 1 . 1 5 5 ASN HD22 H 1 6.975 0.000 . . . . . . A 5 ASN HD22 . 31169 1 40 . 1 . 1 5 5 ASN CA C 13 53.827 0.000 . . . . . . A 5 ASN CA . 31169 1 41 . 1 . 1 5 5 ASN CB C 13 37.451 0.000 . . . . . . A 5 ASN CB . 31169 1 42 . 1 . 1 5 5 ASN N N 15 115.432 0.000 . . . . . . A 5 ASN N . 31169 1 43 . 1 . 1 6 6 SER H H 1 7.870 0.000 . . . . . . A 6 SER H . 31169 1 44 . 1 . 1 6 6 SER HA H 1 4.451 0.000 . . . . . . A 6 SER HA . 31169 1 45 . 1 . 1 6 6 SER HB2 H 1 3.873 0.000 . . . . . . A 6 SER HB2 . 31169 1 46 . 1 . 1 6 6 SER HB3 H 1 3.816 0.000 . . . . . . A 6 SER HB3 . 31169 1 47 . 1 . 1 6 6 SER CA C 13 57.903 0.000 . . . . . . A 6 SER CA . 31169 1 48 . 1 . 1 6 6 SER CB C 13 64.225 0.000 . . . . . . A 6 SER CB . 31169 1 49 . 1 . 1 6 6 SER N N 15 113.891 0.000 . . . . . . A 6 SER N . 31169 1 50 . 1 . 1 7 7 ASN H H 1 8.583 0.000 . . . . . . A 7 ASN H . 31169 1 51 . 1 . 1 7 7 ASN HA H 1 4.560 0.000 . . . . . . A 7 ASN HA . 31169 1 52 . 1 . 1 7 7 ASN HB2 H 1 2.733 0.000 . 2 . . . . A 7 ASN HB2 . 31169 1 53 . 1 . 1 7 7 ASN HB3 H 1 2.733 0.000 . 2 . . . . A 7 ASN HB3 . 31169 1 54 . 1 . 1 7 7 ASN CA C 13 53.429 0.000 . . . . . . A 7 ASN CA . 31169 1 55 . 1 . 1 7 7 ASN CB C 13 38.158 0.000 . . . . . . A 7 ASN CB . 31169 1 56 . 1 . 1 7 7 ASN N N 15 119.978 0.000 . . . . . . A 7 ASN N . 31169 1 57 . 1 . 1 8 8 HIS H H 1 8.364 0.000 . . . . . . A 8 HIS H . 31169 1 58 . 1 . 1 8 8 HIS HA H 1 4.413 0.000 . . . . . . A 8 HIS HA . 31169 1 59 . 1 . 1 8 8 HIS HB2 H 1 3.123 0.000 . . . . . . A 8 HIS HB2 . 31169 1 60 . 1 . 1 8 8 HIS HB3 H 1 3.028 0.000 . . . . . . A 8 HIS HB3 . 31169 1 61 . 1 . 1 8 8 HIS HD2 H 1 7.132 0.001 . . . . . . A 8 HIS HD2 . 31169 1 62 . 1 . 1 8 8 HIS CA C 13 55.022 0.000 . . . . . . A 8 HIS CA . 31169 1 63 . 1 . 1 8 8 HIS CB C 13 27.881 0.000 . . . . . . A 8 HIS CB . 31169 1 64 . 1 . 1 8 8 HIS N N 15 116.737 0.000 . . . . . . A 8 HIS N . 31169 1 65 . 1 . 1 9 9 CYS H H 1 8.226 0.000 . . . . . . A 9 CYS H . 31169 1 66 . 1 . 1 9 9 CYS HA H 1 4.735 0.000 . . . . . . A 9 CYS HA . 31169 1 67 . 1 . 1 9 9 CYS HB2 H 1 2.981 0.000 . . . . . . A 9 CYS HB2 . 31169 1 68 . 1 . 1 9 9 CYS HB3 H 1 2.846 0.000 . . . . . . A 9 CYS HB3 . 31169 1 69 . 1 . 1 9 9 CYS CA C 13 55.467 0.000 . . . . . . A 9 CYS CA . 31169 1 70 . 1 . 1 9 9 CYS CB C 13 41.638 0.000 . . . . . . A 9 CYS CB . 31169 1 71 . 1 . 1 9 9 CYS N N 15 120.200 0.000 . . . . . . A 9 CYS N . 31169 1 72 . 1 . 1 10 10 TRP H H 1 8.316 0.000 . . . . . . A 10 TRP H . 31169 1 73 . 1 . 1 10 10 TRP HA H 1 4.732 0.000 . . . . . . A 10 TRP HA . 31169 1 74 . 1 . 1 10 10 TRP HB2 H 1 3.319 0.000 . . . . . . A 10 TRP HB2 . 31169 1 75 . 1 . 1 10 10 TRP HB3 H 1 3.200 0.000 . . . . . . A 10 TRP HB3 . 31169 1 76 . 1 . 1 10 10 TRP HD1 H 1 7.231 0.000 . . . . . . A 10 TRP HD1 . 31169 1 77 . 1 . 1 10 10 TRP HE3 H 1 7.667 0.000 . . . . . . A 10 TRP HE3 . 31169 1 78 . 1 . 1 10 10 TRP HZ2 H 1 7.569 0.000 . . . . . . A 10 TRP HZ2 . 31169 1 79 . 1 . 1 10 10 TRP HZ3 H 1 7.158 0.000 . . . . . . A 10 TRP HZ3 . 31169 1 80 . 1 . 1 10 10 TRP CA C 13 56.615 0.000 . . . . . . A 10 TRP CA . 31169 1 81 . 1 . 1 10 10 TRP CB C 13 29.892 0.000 . . . . . . A 10 TRP CB . 31169 1 82 . 1 . 1 10 10 TRP N N 15 124.356 0.000 . . . . . . A 10 TRP N . 31169 1 stop_ save_