################################### # 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_hyen_E _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1_hyen_E _Assigned_chem_shift_list.Entry_ID 50163 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'hyen E' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1_hyen_E _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1_DSS _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' . . . 50163 1 2 '2D 1H-1H NOESY' . . . 50163 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 4.155 . . . . . . . . 1 G HA1 . 50163 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.487 . . . . . . . . 1 G HA2 . 50163 1 3 . 1 . 1 2 2 VAL H H 1 7.957 . . . . . . . . 2 V HN . 50163 1 4 . 1 . 1 2 2 VAL HA H 1 4.755 . . . . . . . . 2 V HA . 50163 1 5 . 1 . 1 3 3 PRO HA H 1 4.242 . . . . . . . . 3 P HA . 50163 1 6 . 1 . 1 3 3 PRO HD2 H 1 4.113 . . . . . . . . 3 P HD2 . 50163 1 7 . 1 . 1 4 4 CYS H H 1 8.527 . . . . . . . . 4 C HN . 50163 1 8 . 1 . 1 4 4 CYS HA H 1 4.588 . . . . . . . . 4 C HA . 50163 1 9 . 1 . 1 5 5 GLY H H 1 8.816 . . . . . . . . 5 G HN . 50163 1 10 . 1 . 1 5 5 GLY HA2 H 1 4.159 . . . . . . . . 5 G HA1 . 50163 1 11 . 1 . 1 5 5 GLY HA3 H 1 3.654 . . . . . . . . 5 G HA2 . 50163 1 12 . 1 . 1 6 6 GLU H H 1 7.760 . . . . . . . . 6 E HN . 50163 1 13 . 1 . 1 6 6 GLU HA H 1 4.628 . . . . . . . . 6 E HA . 50163 1 14 . 1 . 1 7 7 SER H H 1 8.694 . . . . . . . . 7 S HN . 50163 1 15 . 1 . 1 7 7 SER HA H 1 4.737 . . . . . . . . 7 S HA . 50163 1 16 . 1 . 1 8 8 CYS H H 1 8.102 . . . . . . . . 8 C HN . 50163 1 17 . 1 . 1 8 8 CYS HA H 1 5.459 . . . . . . . . 8 C HA . 50163 1 18 . 1 . 1 9 9 VAL H H 1 7.860 . . . . . . . . 9 V HN . 50163 1 19 . 1 . 1 9 9 VAL HA H 1 3.507 . . . . . . . . 9 V HA . 50163 1 20 . 1 . 1 10 10 TYR H H 1 8.276 . . . . . . . . 10 Y HN . 50163 1 21 . 1 . 1 10 10 TYR HA H 1 4.678 . . . . . . . . 10 Y HA . 50163 1 22 . 1 . 1 11 11 ILE H H 1 7.578 . . . . . . . . 11 I HN . 50163 1 23 . 1 . 1 11 11 ILE HA H 1 4.689 . . . . . . . . 11 I HA . 50163 1 24 . 1 . 1 12 12 PRO HA H 1 4.405 . . . . . . . . 12 P HA . 50163 1 25 . 1 . 1 12 12 PRO HD2 H 1 3.766 . . . . . . . . 12 P HD2 . 50163 1 26 . 1 . 1 13 13 CYS H H 1 8.396 . . . . . . . . 13 C HN . 50163 1 27 . 1 . 1 13 13 CYS HA H 1 4.321 . . . . . . . . 13 C HA . 50163 1 28 . 1 . 1 14 14 PHE H H 1 8.816 . . . . . . . . 14 F HN . 50163 1 29 . 1 . 1 14 14 PHE HA H 1 4.697 . . . . . . . . 14 F HA . 50163 1 30 . 1 . 1 15 15 THR H H 1 8.200 . . . . . . . . 15 T HN . 50163 1 31 . 1 . 1 15 15 THR HA H 1 4.691 . . . . . . . . 15 T HA . 50163 1 32 . 1 . 1 16 16 GLY H H 1 6.920 . . . . . . . . 16 G HN . 50163 1 33 . 1 . 1 16 16 GLY HA2 H 1 3.782 . . . . . . . . 16 G HA1 . 50163 1 34 . 1 . 1 17 17 ILE H H 1 8.098 . . . . . . . . 17 I HN . 50163 1 35 . 1 . 1 17 17 ILE HA H 1 4.088 . . . . . . . . 17 I HA . 50163 1 36 . 1 . 1 18 18 ILE H H 1 8.006 . . . . . . . . 18 I HN . 50163 1 37 . 1 . 1 18 18 ILE HA H 1 4.241 . . . . . . . . 18 I HA . 50163 1 38 . 1 . 1 19 19 ASN H H 1 8.436 . . . . . . . . 19 N HN . 50163 1 39 . 1 . 1 19 19 ASN HA H 1 4.645 . . . . . . . . 19 N HA . 50163 1 40 . 1 . 1 20 20 CYS H H 1 7.951 . . . . . . . . 20 C HN . 50163 1 41 . 1 . 1 20 20 CYS HA H 1 4.922 . . . . . . . . 20 C HA . 50163 1 42 . 1 . 1 21 21 SER H H 1 9.377 . . . . . . . . 21 S HN . 50163 1 43 . 1 . 1 21 21 SER HA H 1 4.703 . . . . . . . . 21 S HA . 50163 1 44 . 1 . 1 22 22 CYS H H 1 8.914 . . . . . . . . 22 C HN . 50163 1 45 . 1 . 1 22 22 CYS HA H 1 4.766 . . . . . . . . 22 C HA . 50163 1 46 . 1 . 1 23 23 ARG H H 1 9.619 . . . . . . . . 23 R HN . 50163 1 47 . 1 . 1 23 23 ARG HA H 1 4.596 . . . . . . . . 23 R HA . 50163 1 48 . 1 . 1 24 24 ASP H H 1 9.284 . . . . . . . . 24 D HN . 50163 1 49 . 1 . 1 24 24 ASP HA H 1 4.264 . . . . . . . . 24 D HA . 50163 1 50 . 1 . 1 25 25 LYS H H 1 8.202 . . . . . . . . 25 K HN . 50163 1 51 . 1 . 1 25 25 LYS HA H 1 3.513 . . . . . . . . 25 K HA . 50163 1 52 . 1 . 1 26 26 VAL H H 1 7.972 . . . . . . . . 26 V HN . 50163 1 53 . 1 . 1 26 26 VAL HA H 1 4.232 . . . . . . . . 26 V HA . 50163 1 54 . 1 . 1 27 27 CYS H H 1 9.299 . . . . . . . . 27 C HN . 50163 1 55 . 1 . 1 27 27 CYS HA H 1 5.115 . . . . . . . . 27 C HA . 50163 1 56 . 1 . 1 28 28 TYR H H 1 7.547 . . . . . . . . 28 Y HN . 50163 1 57 . 1 . 1 28 28 TYR HA H 1 5.095 . . . . . . . . 28 Y HA . 50163 1 58 . 1 . 1 29 29 ASN H H 1 9.710 . . . . . . . . 29 N HN . 50163 1 59 . 1 . 1 29 29 ASN HA H 1 5.103 . . . . . . . . 29 N HA . 50163 1 60 . 1 . 1 30 30 ASN H H 1 9.416 . . . . . . . . 30 N HN . 50163 1 61 . 1 . 1 30 30 ASN HA H 1 4.331 . . . . . . . . 30 N HA . 50163 1 stop_ save_