################################### # 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_C _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1_hyen_C _Assigned_chem_shift_list.Entry_ID 50165 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'hyen C' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1_hyen_C _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' . . . 50165 1 2 '2D 1H-1H NOESY' . . . 50165 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 H H 1 8.848 . . . . . . . . 1 G HN . 50165 1 2 . 1 . 1 1 1 GLY HA2 H 1 4.396 . . . . . . . . 1 G HA1 . 50165 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.535 . . . . . . . . 1 G HA2 . 50165 1 4 . 1 . 1 2 2 THR H H 1 7.971 . . . . . . . . 2 T HN . 50165 1 5 . 1 . 1 2 2 THR HA H 1 4.311 . . . . . . . . 2 T HA . 50165 1 6 . 1 . 1 3 3 HIS H H 1 8.303 . . . . . . . . 3 H HN . 50165 1 7 . 1 . 1 3 3 HIS HA H 1 5.204 . . . . . . . . 3 H HA . 50165 1 8 . 1 . 1 4 4 PRO HA H 1 4.390 . . . . . . . . 4 P HA . 50165 1 9 . 1 . 1 4 4 PRO HD2 H 1 4.273 . . . . . . . . 4 P HD2 . 50165 1 10 . 1 . 1 5 5 CYS H H 1 8.404 . . . . . . . . 5 C HN . 50165 1 11 . 1 . 1 5 5 CYS HA H 1 4.609 . . . . . . . . 5 C HA . 50165 1 12 . 1 . 1 6 6 GLN H H 1 8.770 . . . . . . . . 6 Q HN . 50165 1 13 . 1 . 1 6 6 GLN HA H 1 3.995 . . . . . . . . 6 Q HA . 50165 1 14 . 1 . 1 7 7 GLU H H 1 7.606 . . . . . . . . 7 E HN . 50165 1 15 . 1 . 1 7 7 GLU HA H 1 4.598 . . . . . . . . 7 E HA . 50165 1 16 . 1 . 1 8 8 THR H H 1 8.298 . . . . . . . . 8 T HN . 50165 1 17 . 1 . 1 8 8 THR HA H 1 4.591 . . . . . . . . 8 T HA . 50165 1 18 . 1 . 1 9 9 CYS H H 1 7.975 . . . . . . . . 9 C HN . 50165 1 19 . 1 . 1 9 9 CYS HA H 1 4.537 . . . . . . . . 9 C HA . 50165 1 20 . 1 . 1 10 10 VAL H H 1 8.491 . . . . . . . . 10 V HN . 50165 1 21 . 1 . 1 10 10 VAL HA H 1 4.089 . . . . . . . . 10 V HA . 50165 1 22 . 1 . 1 11 11 THR H H 1 8.050 . . . . . . . . 11 T HN . 50165 1 23 . 1 . 1 11 11 THR HA H 1 4.736 . . . . . . . . 11 T HA . 50165 1 24 . 1 . 1 12 12 SER H H 1 8.577 . . . . . . . . 12 S HN . 50165 1 25 . 1 . 1 12 12 SER HA H 1 4.464 . . . . . . . . 12 S HA . 50165 1 26 . 1 . 1 13 13 THR H H 1 7.853 . . . . . . . . 13 T HN . 50165 1 27 . 1 . 1 13 13 THR HA H 1 4.749 . . . . . . . . 13 T HA . 50165 1 28 . 1 . 1 14 14 ARG H H 1 7.783 . . . . . . . . 14 R HN . 50165 1 29 . 1 . 1 14 14 ARG HA H 1 4.871 . . . . . . . . 14 R HA . 50165 1 30 . 1 . 1 15 15 CYS H H 1 8.693 . . . . . . . . 15 C HN . 50165 1 31 . 1 . 1 15 15 CYS HA H 1 4.863 . . . . . . . . 15 C HA . 50165 1 32 . 1 . 1 16 16 SER H H 1 9.381 . . . . . . . . 16 S HN . 50165 1 33 . 1 . 1 16 16 SER HA H 1 4.213 . . . . . . . . 16 S HA . 50165 1 34 . 1 . 1 17 17 THR H H 1 8.842 . . . . . . . . 17 T HN . 50165 1 35 . 1 . 1 17 17 THR HA H 1 4.164 . . . . . . . . 17 T HA . 50165 1 36 . 1 . 1 18 18 GLN H H 1 8.853 . . . . . . . . 18 Q HN . 50165 1 37 . 1 . 1 18 18 GLN HA H 1 4.034 . . . . . . . . 18 Q HA . 50165 1 38 . 1 . 1 19 19 GLY H H 1 8.790 . . . . . . . . 19 G HN . 50165 1 39 . 1 . 1 19 19 GLY HA2 H 1 4.272 . . . . . . . . 19 G HA1 . 50165 1 40 . 1 . 1 19 19 GLY HA3 H 1 3.725 . . . . . . . . 19 G HA2 . 50165 1 41 . 1 . 1 20 20 CYS H H 1 7.738 . . . . . . . . 20 C HN . 50165 1 42 . 1 . 1 20 20 CYS HA H 1 4.966 . . . . . . . . 20 C HA . 50165 1 43 . 1 . 1 21 21 HIS H H 1 9.781 . . . . . . . . 21 H HN . 50165 1 44 . 1 . 1 21 21 HIS HA H 1 4.958 . . . . . . . . 21 H HA . 50165 1 45 . 1 . 1 22 22 CYS H H 1 9.225 . . . . . . . . 22 C HN . 50165 1 46 . 1 . 1 22 22 CYS HA H 1 4.541 . . . . . . . . 22 C HA . 50165 1 47 . 1 . 1 23 23 ASN H H 1 9.364 . . . . . . . . 23 N HN . 50165 1 48 . 1 . 1 23 23 ASN HA H 1 5.152 . . . . . . . . 23 N HA . 50165 1 49 . 1 . 1 24 24 TRP H H 1 8.400 . . . . . . . . 24 W HN . 50165 1 50 . 1 . 1 24 24 TRP HA H 1 4.610 . . . . . . . . 24 W HA . 50165 1 51 . 1 . 1 25 25 PRO HA H 1 4.394 . . . . . . . . 25 P HA . 50165 1 52 . 1 . 1 25 25 PRO HD2 H 1 3.835 . . . . . . . . 25 P HD2 . 50165 1 53 . 1 . 1 26 26 ILE H H 1 8.119 . . . . . . . . 26 I HN . 50165 1 54 . 1 . 1 26 26 ILE HA H 1 4.133 . . . . . . . . 26 I HA . 50165 1 55 . 1 . 1 27 27 CYS H H 1 7.389 . . . . . . . . 27 C HN . 50165 1 56 . 1 . 1 27 27 CYS HA H 1 5.251 . . . . . . . . 27 C HA . 50165 1 57 . 1 . 1 28 28 PHE H H 1 9.334 . . . . . . . . 28 F HN . 50165 1 58 . 1 . 1 28 28 PHE HA H 1 5.157 . . . . . . . . 28 F HA . 50165 1 59 . 1 . 1 29 29 LYS H H 1 9.743 . . . . . . . . 29 K HN . 50165 1 60 . 1 . 1 29 29 LYS HA H 1 5.030 . . . . . . . . 29 K HA . 50165 1 61 . 1 . 1 30 30 ASN H H 1 9.094 . . . . . . . . 30 N HN . 50165 1 62 . 1 . 1 30 30 ASN HA H 1 4.525 . . . . . . . . 30 N HA . 50165 1 stop_ save_