################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 7177 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 NOESY' 1 $sample_1 . 7177 1 2 '2D TOCSY' 1 $sample_1 . 7177 1 3 DQF-COSY 1 $sample_1 . 7177 1 4 E-COSY 1 $sample_1 . 7177 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 3.561 0.002 . 2 . . . . . . . . . 7177 1 2 . 1 1 2 2 CYS HA H 1 4.180 0.001 . 1 . . . . . . . . . 7177 1 3 . 1 1 2 2 CYS HB2 H 1 2.274 0.003 . 1 . . . . . . . . . 7177 1 4 . 1 1 2 2 CYS HB3 H 1 2.910 0.001 . 1 . . . . . . . . . 7177 1 5 . 1 1 2 2 CYS H H 1 8.637 0.002 . 1 . . . . . . . . . 7177 1 6 . 1 1 3 3 CYS HA H 1 4.182 0.000 . 1 . . . . . . . . . 7177 1 7 . 1 1 3 3 CYS HB2 H 1 2.425 0.069 . 1 . . . . . . . . . 7177 1 8 . 1 1 3 3 CYS HB3 H 1 3.056 0.003 . 1 . . . . . . . . . 7177 1 9 . 1 1 3 3 CYS H H 1 8.484 0.002 . 1 . . . . . . . . . 7177 1 10 . 1 1 4 4 SER HA H 1 4.178 0.004 . 1 . . . . . . . . . 7177 1 11 . 1 1 4 4 SER HB2 H 1 3.623 0.002 . 1 . . . . . . . . . 7177 1 12 . 1 1 4 4 SER HB3 H 1 3.714 0.004 . 1 . . . . . . . . . 7177 1 13 . 1 1 4 4 SER H H 1 7.633 0.003 . 1 . . . . . . . . . 7177 1 14 . 1 1 5 5 ASP HA H 1 4.925 0.003 . 1 . . . . . . . . . 7177 1 15 . 1 1 5 5 ASP HB2 H 1 2.507 0.004 . 1 . . . . . . . . . 7177 1 16 . 1 1 5 5 ASP HB3 H 1 2.895 0.000 . 1 . . . . . . . . . 7177 1 17 . 1 1 5 5 ASP H H 1 7.760 0.005 . 1 . . . . . . . . . 7177 1 18 . 1 1 6 6 PRO HA H 1 3.966 0.001 . 1 . . . . . . . . . 7177 1 19 . 1 1 6 6 PRO HB2 H 1 1.663 0.004 . 1 . . . . . . . . . 7177 1 20 . 1 1 6 6 PRO HB3 H 1 2.055 0.002 . 1 . . . . . . . . . 7177 1 21 . 1 1 6 6 PRO HD2 H 1 3.583 0.002 . 1 . . . . . . . . . 7177 1 22 . 1 1 6 6 PRO HD3 H 1 3.795 0.002 . 1 . . . . . . . . . 7177 1 23 . 1 1 6 6 PRO HG2 H 1 1.731 0.002 . 1 . . . . . . . . . 7177 1 24 . 1 1 6 6 PRO HG3 H 1 1.827 0.001 . 1 . . . . . . . . . 7177 1 25 . 1 1 7 7 ARG HA H 1 3.845 0.003 . 1 . . . . . . . . . 7177 1 26 . 1 1 7 7 ARG HE H 1 6.986 0.001 . 1 . . . . . . . . . 7177 1 27 . 1 1 7 7 ARG H H 1 7.774 0.003 . 1 . . . . . . . . . 7177 1 28 . 1 1 7 7 ARG HB2 H 1 1.560 0.002 . 2 . . . . . . . . . 7177 1 29 . 1 1 7 7 ARG HD2 H 1 2.892 0.001 . 2 . . . . . . . . . 7177 1 30 . 1 1 7 7 ARG HG2 H 1 1.342 0.002 . 2 . . . . . . . . . 7177 1 31 . 1 1 8 8 CYS HA H 1 4.135 0.001 . 1 . . . . . . . . . 7177 1 32 . 1 1 8 8 CYS HB2 H 1 2.942 0.003 . 1 . . . . . . . . . 7177 1 33 . 1 1 8 8 CYS HB3 H 1 3.960 0.006 . 1 . . . . . . . . . 7177 1 34 . 1 1 8 8 CYS H H 1 7.717 0.005 . 1 . . . . . . . . . 7177 1 35 . 1 1 9 9 ASN HA H 1 4.119 0.002 . 1 . . . . . . . . . 7177 1 36 . 1 1 9 9 ASN HB2 H 1 2.576 0.003 . 1 . . . . . . . . . 7177 1 37 . 1 1 9 9 ASN HB3 H 1 2.623 0.019 . 1 . . . . . . . . . 7177 1 38 . 1 1 9 9 ASN H H 1 8.705 0.005 . 1 . . . . . . . . . 7177 1 39 . 1 1 10 10 TYR HA H 1 3.808 0.002 . 1 . . . . . . . . . 7177 1 40 . 1 1 10 10 TYR HB2 H 1 2.728 0.002 . 1 . . . . . . . . . 7177 1 41 . 1 1 10 10 TYR HB3 H 1 2.889 0.002 . 1 . . . . . . . . . 7177 1 42 . 1 1 10 10 TYR H H 1 7.714 0.002 . 1 . . . . . . . . . 7177 1 43 . 1 1 10 10 TYR HD2 H 1 6.791 0.003 . 3 . . . . . . . . . 7177 1 44 . 1 1 10 10 TYR HE2 H 1 6.484 0.001 . 3 . . . . . . . . . 7177 1 45 . 1 1 11 11 ASP HA H 1 4.184 0.003 . 1 . . . . . . . . . 7177 1 46 . 1 1 11 11 ASP HB2 H 1 2.322 0.007 . 1 . . . . . . . . . 7177 1 47 . 1 1 11 11 ASP HB3 H 1 2.567 0.003 . 1 . . . . . . . . . 7177 1 48 . 1 1 11 11 ASP H H 1 7.463 0.001 . 1 . . . . . . . . . 7177 1 49 . 1 1 12 12 HIS HA H 1 4.850 0.001 . 1 . . . . . . . . . 7177 1 50 . 1 1 12 12 HIS HB2 H 1 2.728 0.002 . 1 . . . . . . . . . 7177 1 51 . 1 1 12 12 HIS HB3 H 1 2.920 0.002 . 1 . . . . . . . . . 7177 1 52 . 1 1 12 12 HIS HD2 H 1 8.427 0.001 . 1 . . . . . . . . . 7177 1 53 . 1 1 12 12 HIS HE1 H 1 7.165 0.004 . 1 . . . . . . . . . 7177 1 54 . 1 1 12 12 HIS H H 1 7.562 0.001 . 1 . . . . . . . . . 7177 1 55 . 1 1 13 13 PRO HA H 1 4.195 0.002 . 1 . . . . . . . . . 7177 1 56 . 1 1 13 13 PRO HD2 H 1 3.065 0.004 . 1 . . . . . . . . . 7177 1 57 . 1 1 13 13 PRO HD3 H 1 3.190 0.002 . 1 . . . . . . . . . 7177 1 58 . 1 1 13 13 PRO HB2 H 1 1.970 0.001 . 2 . . . . . . . . . 7177 1 59 . 1 1 13 13 PRO HG2 H 1 1.636 0.005 . 2 . . . . . . . . . 7177 1 60 . 1 1 14 14 GLU HA H 1 3.924 0.001 . 1 . . . . . . . . . 7177 1 61 . 1 1 14 14 GLU HB2 H 1 1.781 0.001 . 1 . . . . . . . . . 7177 1 62 . 1 1 14 14 GLU HB3 H 1 1.832 0.006 . 1 . . . . . . . . . 7177 1 63 . 1 1 14 14 GLU HG2 H 1 2.149 0.004 . 1 . . . . . . . . . 7177 1 64 . 1 1 14 14 GLU HG3 H 1 2.264 0.005 . 1 . . . . . . . . . 7177 1 65 . 1 1 14 14 GLU H H 1 8.613 0.001 . 1 . . . . . . . . . 7177 1 66 . 1 1 15 15 ILE HA H 1 3.926 0.001 . 1 . . . . . . . . . 7177 1 67 . 1 1 15 15 ILE HB H 1 1.622 0.006 . 1 . . . . . . . . . 7177 1 68 . 1 1 15 15 ILE HG12 H 1 0.847 0.006 . 1 . . . . . . . . . 7177 1 69 . 1 1 15 15 ILE HG13 H 1 1.332 0.004 . 1 . . . . . . . . . 7177 1 70 . 1 1 15 15 ILE H H 1 7.170 0.007 . 1 . . . . . . . . . 7177 1 71 . 1 1 15 15 ILE HD11 H 1 0.463 0.004 . 1 . . . . . . . . . 7177 1 72 . 1 1 15 15 ILE HD12 H 1 0.463 0.004 . 1 . . . . . . . . . 7177 1 73 . 1 1 15 15 ILE HD13 H 1 0.463 0.004 . 1 . . . . . . . . . 7177 1 74 . 1 1 15 15 ILE HG21 H 1 0.564 0.003 . 1 . . . . . . . . . 7177 1 75 . 1 1 15 15 ILE HG22 H 1 0.564 0.003 . 1 . . . . . . . . . 7177 1 76 . 1 1 15 15 ILE HG23 H 1 0.564 0.003 . 1 . . . . . . . . . 7177 1 77 . 1 1 16 16 CYS HA H 1 4.542 0.004 . 1 . . . . . . . . . 7177 1 78 . 1 1 16 16 CYS HB2 H 1 2.342 0.008 . 1 . . . . . . . . . 7177 1 79 . 1 1 16 16 CYS HB3 H 1 2.992 0.004 . 1 . . . . . . . . . 7177 1 80 . 1 1 16 16 CYS H H 1 7.781 0.005 . 1 . . . . . . . . . 7177 1 stop_ save_