################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6878 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 5 TOCSY 1 $MTM7 isotropic 6878 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.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 3 3 THR H H 1 8.07 . . . . . . . 719 THR H . 6878 1 2 . 1 1 3 3 THR HA H 1 4.23 . . . . . . . 719 THR HA . 6878 1 3 . 1 1 3 3 THR CA C 13 60.00 . . . . . . . 719 THR CA . 6878 1 4 . 1 1 6 6 PHE H H 1 8.08 . . . . . . . 722 PHE H . 6878 1 5 . 1 1 6 6 PHE HA H 1 4.47 . . . . . . . 722 PHE HA . 6878 1 6 . 1 1 6 6 PHE CA C 13 62.06 . . . . . . . 722 PHE CA . 6878 1 7 . 1 1 9 9 ASN H H 1 7.90 . . . . . . . 725 ASN H . 6878 1 8 . 1 1 9 9 ASN HA H 1 4.59 . . . . . . . 725 ASN HA . 6878 1 9 . 1 1 9 9 ASN CA C 13 56.32 . . . . . . . 725 ASN CA . 6878 1 10 . 1 1 11 11 VAL H H 1 7.94 . . . . . . . 727 VAL H . 6878 1 11 . 1 1 11 11 VAL HA H 1 4.25 . . . . . . . 727 VAL HA . 6878 1 12 . 1 1 13 13 HIS H H 1 8.14 . . . . . . . 729 HIS H . 6878 1 13 . 1 1 13 13 HIS HA H 1 4.65 . . . . . . . 729 HIS HA . 6878 1 14 . 1 1 13 13 HIS CA C 13 61.64 . . . . . . . 729 HIS CA . 6878 1 15 . 1 1 14 14 THR H H 1 7.81 . . . . . . . 730 THR H . 6878 1 16 . 1 1 14 14 THR HA H 1 4.17 . . . . . . . 730 THR HA . 6878 1 17 . 1 1 15 15 ALA H H 1 8.17 . . . . . . . 731 ALA H . 6878 1 18 . 1 1 15 15 ALA HA H 1 4.28 . . . . . . . 731 ALA HA . 6878 1 19 . 1 1 15 15 ALA CA C 13 56.80 . . . . . . . 731 ALA CA . 6878 1 20 . 1 1 17 17 TYR H H 1 7.90 . . . . . . . 733 TYR H . 6878 1 21 . 1 1 17 17 TYR HA H 1 4.50 . . . . . . . 733 TYR HA . 6878 1 22 . 1 1 17 17 TYR CA C 13 61.96 . . . . . . . 733 TYR CA . 6878 1 23 . 1 1 19 19 ARG H H 1 7.67 . . . . . . . 735 ARG H . 6878 1 24 . 1 1 19 19 ARG HA H 1 4.13 . . . . . . . 735 ARG HA . 6878 1 25 . 1 1 19 19 ARG CA C 13 60.18 . . . . . . . 735 ARG CA . 6878 1 26 . 1 1 21 21 TRP H H 1 7.94 . . . . . . . 737 TRP H . 6878 1 27 . 1 1 21 21 TRP HA H 1 4.45 . . . . . . . 737 TRP HA . 6878 1 28 . 1 1 21 21 TRP CA C 13 60.18 . . . . . . . 737 TRP CA . 6878 1 29 . 1 1 22 22 ALA H H 1 8.06 . . . . . . . 738 ALA H . 6878 1 30 . 1 1 22 22 ALA HA H 1 4.29 . . . . . . . 738 ALA HA . 6878 1 31 . 1 1 22 22 ALA CA C 13 56.80 . . . . . . . 738 ALA CA . 6878 1 32 . 1 1 26 26 ALA H H 1 8.00 . . . . . . . 742 ALA H . 6878 1 33 . 1 1 26 26 ALA HA H 1 4.22 . . . . . . . 742 ALA HA . 6878 1 34 . 1 1 26 26 ALA CA C 13 65.33 . . . . . . . 742 ALA CA . 6878 1 35 . 1 1 27 27 HIS H H 1 8.01 . . . . . . . 743 HIS H . 6878 1 36 . 1 1 27 27 HIS HA H 1 4.49 . . . . . . . 743 HIS HA . 6878 1 37 . 1 1 28 28 ALA H H 1 7.79 . . . . . . . 744 ALA H . 6878 1 38 . 1 1 28 28 ALA HA H 1 4.25 . . . . . . . 744 ALA HA . 6878 1 39 . 1 1 28 28 ALA CA C 13 59.60 . . . . . . . 744 ALA CA . 6878 1 40 . 1 1 29 29 GLN H H 1 8.20 . . . . . . . 745 GLN H . 6878 1 41 . 1 1 29 29 GLN HA H 1 4.21 . . . . . . . 745 GLN HA . 6878 1 42 . 1 1 29 29 GLN CA C 13 66.60 . . . . . . . 745 GLN CA . 6878 1 43 . 1 1 33 33 VAL H H 1 7.76 . . . . . . . 749 VAL H . 6878 1 44 . 1 1 34 34 LEU H H 1 8.12 . . . . . . . 750 LEU H . 6878 1 45 . 1 1 34 34 LEU HA H 1 4.54 . . . . . . . 750 LEU HA . 6878 1 46 . 1 1 34 34 LEU CA C 13 57.90 . . . . . . . 750 LEU CA . 6878 1 47 . 1 1 36 36 THR H H 1 7.72 . . . . . . . 752 THR H . 6878 1 48 . 1 1 36 36 THR HA H 1 4.16 . . . . . . . 752 THR HA . 6878 1 49 . 1 1 36 36 THR CA C 13 61.80 . . . . . . . 752 THR CA . 6878 1 stop_ save_