################################### # 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 50315 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'ABD Ha chemical shifts' _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' . . . 50315 1 2 '2D 1H-1H NOESY' . . . 50315 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50315 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 THR HA H 1 4.27 0.00 . 1 . . . . . 1 THR HA . 50315 1 2 . 1 . 1 2 2 ILE HA H 1 4.26 0.00 . 1 . . . . . 2 ILE HA . 50315 1 3 . 1 . 1 3 3 ASP HA H 1 4.56 0.00 . 1 . . . . . 3 ASP HA . 50315 1 4 . 1 . 1 4 4 GLN HA H 1 4.05 0.00 . 1 . . . . . 4 GLN HA . 50315 1 5 . 1 . 1 5 5 TRP HA H 1 4.47 0.00 . 1 . . . . . 5 TRP HA . 50315 1 6 . 1 . 1 6 6 LEU HA H 1 3.94 0.00 . 1 . . . . . 6 LEU HA . 50315 1 7 . 1 . 1 7 7 LEU HA H 1 3.92 0.00 . 1 . . . . . 7 LEU HA . 50315 1 8 . 1 . 1 8 8 LYS HA H 1 3.98 0.00 . 1 . . . . . 8 LYS HA . 50315 1 9 . 1 . 1 9 9 ASN HA H 1 4.27 0.00 . 1 . . . . . 9 ASN HA . 50315 1 10 . 1 . 1 10 10 ALA HA H 1 4.22 0.00 . 1 . . . . . 10 ALA HA . 50315 1 11 . 1 . 1 11 11 LYS HA H 1 3.68 0.00 . 1 . . . . . 11 LYS HA . 50315 1 12 . 1 . 1 12 12 GLU HA H 1 3.86 0.00 . 1 . . . . . 12 GLU HA . 50315 1 13 . 1 . 1 13 13 ASP HA H 1 4.41 0.00 . 1 . . . . . 13 ASP HA . 50315 1 14 . 1 . 1 14 14 ALA HA H 1 4.05 0.00 . 1 . . . . . 14 ALA HA . 50315 1 15 . 1 . 1 15 15 ILE HA H 1 3.42 0.00 . 1 . . . . . 15 ILE HA . 50315 1 16 . 1 . 1 16 16 ALA HA H 1 4.03 0.00 . 1 . . . . . 16 ALA HA . 50315 1 17 . 1 . 1 17 17 GLU HA H 1 3.97 0.00 . 1 . . . . . 17 GLU HA . 50315 1 18 . 1 . 1 18 18 LEU HA H 1 3.97 0.00 . 1 . . . . . 18 LEU HA . 50315 1 19 . 1 . 1 19 19 LYS HA H 1 4.22 0.00 . 1 . . . . . 19 LYS HA . 50315 1 20 . 1 . 1 20 20 LYS HA H 1 4.06 0.00 . 1 . . . . . 20 LYS HA . 50315 1 21 . 1 . 1 21 21 ALA HA H 1 4.42 0.00 . 1 . . . . . 21 ALA HA . 50315 1 22 . 1 . 1 22 22 GLY HA2 H 1 3.73 0.00 . 2 . . . . . 22 GLY HA2 . 50315 1 23 . 1 . 1 22 22 GLY HA3 H 1 4.25 0.00 . 2 . . . . . 22 GLY HA3 . 50315 1 24 . 1 . 1 23 23 ILE HA H 1 4.01 0.00 . 1 . . . . . 23 ILE HA . 50315 1 25 . 1 . 1 24 24 THR HA H 1 4.62 0.00 . 1 . . . . . 24 THR HA . 50315 1 26 . 1 . 1 25 25 SER HA H 1 4.33 0.00 . 1 . . . . . 25 SER HA . 50315 1 27 . 1 . 1 26 26 ASP HA H 1 4.22 0.00 . 1 . . . . . 26 ASP HA . 50315 1 28 . 1 . 1 27 27 PHE HA H 1 4.13 0.00 . 1 . . . . . 27 PHE HA . 50315 1 29 . 1 . 1 28 28 TYR HA H 1 4.31 0.00 . 1 . . . . . 28 TYR HA . 50315 1 30 . 1 . 1 29 29 PHE HA H 1 4.38 0.00 . 1 . . . . . 29 PHE HA . 50315 1 31 . 1 . 1 30 30 ASN HA H 1 4.42 0.00 . 1 . . . . . 30 ASN HA . 50315 1 32 . 1 . 1 31 31 ALA HA H 1 3.92 0.00 . 1 . . . . . 31 ALA HA . 50315 1 33 . 1 . 1 32 32 ILE HA H 1 3.60 0.00 . 1 . . . . . 32 ILE HA . 50315 1 34 . 1 . 1 33 33 ASN HA H 1 4.51 0.00 . 1 . . . . . 33 ASN HA . 50315 1 35 . 1 . 1 34 34 LYS HA H 1 4.30 0.00 . 1 . . . . . 34 LYS HA . 50315 1 36 . 1 . 1 35 35 ALA HA H 1 4.18 0.00 . 1 . . . . . 35 ALA HA . 50315 1 37 . 1 . 1 36 36 LYS HA H 1 4.35 0.00 . 1 . . . . . 36 LYS HA . 50315 1 38 . 1 . 1 37 37 THR HA H 1 4.86 0.00 . 1 . . . . . 37 THR HA . 50315 1 39 . 1 . 1 38 38 VAL HA H 1 3.32 0.00 . 1 . . . . . 38 VAL HA . 50315 1 40 . 1 . 1 39 39 GLU HA H 1 4.04 0.00 . 1 . . . . . 39 GLU HA . 50315 1 41 . 1 . 1 40 40 GLU HA H 1 4.09 0.00 . 1 . . . . . 40 GLU HA . 50315 1 42 . 1 . 1 41 41 VAL HA H 1 3.30 0.00 . 1 . . . . . 41 VAL HA . 50315 1 43 . 1 . 1 42 42 ASN HA H 1 4.34 0.00 . 1 . . . . . 42 ASN HA . 50315 1 44 . 1 . 1 43 43 ALA HA H 1 4.18 0.00 . 1 . . . . . 43 ALA HA . 50315 1 45 . 1 . 1 44 44 LEU HA H 1 4.14 0.00 . 1 . . . . . 44 LEU HA . 50315 1 46 . 1 . 1 45 45 LYS HA H 1 3.71 0.00 . 1 . . . . . 45 LYS HA . 50315 1 47 . 1 . 1 46 46 ASN HA H 1 4.42 0.00 . 1 . . . . . 46 ASN HA . 50315 1 48 . 1 . 1 47 47 GLU HA H 1 4.05 0.00 . 1 . . . . . 47 GLU HA . 50315 1 49 . 1 . 1 48 48 ILE HA H 1 3.68 0.00 . 1 . . . . . 48 ILE HA . 50315 1 50 . 1 . 1 49 49 LEU HA H 1 3.97 0.00 . 1 . . . . . 49 LEU HA . 50315 1 51 . 1 . 1 50 50 LYS HA H 1 3.99 0.00 . 1 . . . . . 50 LYS HA . 50315 1 52 . 1 . 1 51 51 ALA HA H 1 4.12 0.00 . 1 . . . . . 51 ALA HA . 50315 1 53 . 1 . 1 52 52 HIS HA H 1 4.66 0.00 . 1 . . . . . 52 HIS HA . 50315 1 54 . 1 . 1 53 53 ALA HA H 1 4.17 0.00 . 1 . . . . . 53 ALA HA . 50315 1 stop_ save_