################################### # 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_L _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1_hyen_L _Assigned_chem_shift_list.Entry_ID 50162 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'hyen L' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1_hyen_L _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1_hyen_L _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' . . . 50162 1 2 '2D 1H-1H NOESY' . . . 50162 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 7.747 . . . . . . . . 1 G HN . 50162 1 2 . 1 . 1 1 1 GLY HA2 H 1 4.536 . . . . . . . . 1 G HA1 . 50162 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.390 . . . . . . . . 1 G HA2 . 50162 1 4 . 1 . 1 2 2 ILE H H 1 7.497 . . . . . . . . 2 I HN . 50162 1 5 . 1 . 1 2 2 ILE HA H 1 4.535 . . . . . . . . 2 I HA . 50162 1 6 . 1 . 1 3 3 PRO HA H 1 4.195 . . . . . . . . 3 P HA . 50162 1 7 . 1 . 1 3 3 PRO HD2 H 1 3.795 . . . . . . . . 3 P HD2 . 50162 1 8 . 1 . 1 4 4 CYS H H 1 9.112 . . . . . . . . 4 C HN . 50162 1 9 . 1 . 1 4 4 CYS HA H 1 4.709 . . . . . . . . 4 C HA . 50162 1 10 . 1 . 1 5 5 ALA H H 1 8.683 . . . . . . . . 5 A HN . 50162 1 11 . 1 . 1 5 5 ALA HA H 1 4.293 . . . . . . . . 5 A HA . 50162 1 12 . 1 . 1 6 6 GLU H H 1 7.894 . . . . . . . . 6 E HN . 50162 1 13 . 1 . 1 6 6 GLU HA H 1 4.387 . . . . . . . . 6 E HA . 50162 1 14 . 1 . 1 6 6 GLU HB2 H 1 2.750 . . . . . . . . 6 E HB2 . 50162 1 15 . 1 . 1 6 6 GLU HB3 H 1 2.461 . . . . . . . . 6 E HB3 . 50162 1 16 . 1 . 1 7 7 SER H H 1 8.718 . . . . . . . . 7 S HN . 50162 1 17 . 1 . 1 7 7 SER HA H 1 4.761 . . . . . . . . 7 S HA . 50162 1 18 . 1 . 1 8 8 CYS H H 1 8.011 . . . . . . . . 8 C HN . 50162 1 19 . 1 . 1 8 8 CYS HA H 1 5.396 . . . . . . . . 8 C HA . 50162 1 20 . 1 . 1 9 9 VAL H H 1 7.908 . . . . . . . . 9 V HN . 50162 1 21 . 1 . 1 9 9 VAL HA H 1 3.433 . . . . . . . . 9 V HA . 50162 1 22 . 1 . 1 9 9 VAL HB H 1 1.663 . . . . . . . . 9 V HB . 50162 1 23 . 1 . 1 9 9 VAL HG11 H 1 0.997 . . . . . . . . 9 V QG1 . 50162 1 24 . 1 . 1 9 9 VAL HG12 H 1 0.997 . . . . . . . . 9 V QG1 . 50162 1 25 . 1 . 1 9 9 VAL HG13 H 1 0.997 . . . . . . . . 9 V QG1 . 50162 1 26 . 1 . 1 9 9 VAL HG21 H 1 0.305 . . . . . . . . 9 V QG2 . 50162 1 27 . 1 . 1 9 9 VAL HG22 H 1 0.305 . . . . . . . . 9 V QG2 . 50162 1 28 . 1 . 1 9 9 VAL HG23 H 1 0.305 . . . . . . . . 9 V QG2 . 50162 1 29 . 1 . 1 10 10 TYR H H 1 8.249 . . . . . . . . 10 Y HN . 50162 1 30 . 1 . 1 10 10 TYR HA H 1 4.656 . . . . . . . . 10 Y HA . 50162 1 31 . 1 . 1 11 11 ILE H H 1 7.499 . . . . . . . . 11 I HN . 50162 1 32 . 1 . 1 11 11 ILE HA H 1 4.681 . . . . . . . . 11 I HA . 50162 1 33 . 1 . 1 12 12 PRO HA H 1 4.436 . . . . . . . . 12 P HA . 50162 1 34 . 1 . 1 12 12 PRO HD2 H 1 3.717 . . . . . . . . 12 P HD2 . 50162 1 35 . 1 . 1 13 13 CYS H H 1 8.085 . . . . . . . . 13 C HN . 50162 1 36 . 1 . 1 13 13 CYS HA H 1 3.990 . . . . . . . . 13 C HA . 50162 1 37 . 1 . 1 14 14 THR H H 1 9.128 . . . . . . . . 14 T HN . 50162 1 38 . 1 . 1 14 14 THR HA H 1 4.269 . . . . . . . . 14 T HA . 50162 1 39 . 1 . 1 15 15 VAL H H 1 9.404 . . . . . . . . 15 V HN . 50162 1 40 . 1 . 1 15 15 VAL HA H 1 3.961 . . . . . . . . 15 V HA . 50162 1 41 . 1 . 1 16 16 THR H H 1 9.161 . . . . . . . . 16 T HN . 50162 1 42 . 1 . 1 16 16 THR HA H 1 4.269 . . . . . . . . 16 T HA . 50162 1 43 . 1 . 1 17 17 ALA H H 1 7.550 . . . . . . . . 17 A HN . 50162 1 44 . 1 . 1 17 17 ALA HA H 1 4.472 . . . . . . . . 17 A HA . 50162 1 45 . 1 . 1 18 18 LEU H H 1 7.625 . . . . . . . . 18 L HN . 50162 1 46 . 1 . 1 18 18 LEU HA H 1 4.235 . . . . . . . . 18 L HA . 50162 1 47 . 1 . 1 19 19 LEU H H 1 7.252 . . . . . . . . 19 L HN . 50162 1 48 . 1 . 1 19 19 LEU HA H 1 4.449 . . . . . . . . 19 L HA . 50162 1 49 . 1 . 1 20 20 GLY H H 1 7.907 . . . . . . . . 20 G HN . 50162 1 50 . 1 . 1 20 20 GLY HA2 H 1 4.219 . . . . . . . . 20 G HA1 . 50162 1 51 . 1 . 1 20 20 GLY HA3 H 1 3.798 . . . . . . . . 20 G HA2 . 50162 1 52 . 1 . 1 21 21 CYS H H 1 7.525 . . . . . . . . 21 C HN . 50162 1 53 . 1 . 1 21 21 CYS HA H 1 4.745 . . . . . . . . 21 C HA . 50162 1 54 . 1 . 1 22 22 SER H H 1 8.944 . . . . . . . . 22 S HN . 50162 1 55 . 1 . 1 22 22 SER HA H 1 4.657 . . . . . . . . 22 S HA . 50162 1 56 . 1 . 1 23 23 CYS H H 1 8.691 . . . . . . . . 23 C HN . 50162 1 57 . 1 . 1 23 23 CYS HA H 1 4.509 . . . . . . . . 23 C HA . 50162 1 58 . 1 . 1 24 24 SER H H 1 9.274 . . . . . . . . 24 S HN . 50162 1 59 . 1 . 1 24 24 SER HA H 1 4.596 . . . . . . . . 24 S HA . 50162 1 60 . 1 . 1 25 25 ASP H H 1 9.223 . . . . . . . . 25 D HN . 50162 1 61 . 1 . 1 25 25 ASP HA H 1 4.270 . . . . . . . . 25 D HA . 50162 1 62 . 1 . 1 26 26 LYS H H 1 8.097 . . . . . . . . 26 K HN . 50162 1 63 . 1 . 1 26 26 LYS HA H 1 3.507 . . . . . . . . 26 K HA . 50162 1 64 . 1 . 1 27 27 VAL H H 1 7.950 . . . . . . . . 27 V HN . 50162 1 65 . 1 . 1 27 27 VAL HA H 1 4.384 . . . . . . . . 27 V HA . 50162 1 66 . 1 . 1 28 28 CYS H H 1 7.999 . . . . . . . . 28 C HN . 50162 1 67 . 1 . 1 28 28 CYS HA H 1 4.643 . . . . . . . . 28 C HA . 50162 1 68 . 1 . 1 29 29 TYR H H 1 9.612 . . . . . . . . 29 Y HN . 50162 1 69 . 1 . 1 29 29 TYR HA H 1 5.018 . . . . . . . . 29 Y HA . 50162 1 70 . 1 . 1 30 30 ASN H H 1 8.430 . . . . . . . . 30 N HN . 50162 1 71 . 1 . 1 30 30 ASN HA H 1 4.863 . . . . . . . . 30 N HA . 50162 1 stop_ save_