################################### # 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 51076 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name LV _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 '4D HCccoNH TOCSY' . . . 51076 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 . . 51076 1 2 $software_2 . . 51076 1 3 $software_3 . . 51076 1 4 $software_4 . . 51076 1 5 $software_5 . . 51076 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 57 57 VAL HG11 H 1 0.735 0.00 . 2 . . . . . 57 VAL MG1 . 51076 1 2 . 1 . 1 57 57 VAL HG12 H 1 0.735 0.00 . 2 . . . . . 57 VAL MG1 . 51076 1 3 . 1 . 1 57 57 VAL HG13 H 1 0.735 0.00 . 2 . . . . . 57 VAL MG1 . 51076 1 4 . 1 . 1 57 57 VAL CG1 C 13 21.364 0.00 . 2 . . . . . 57 VAL CG1 . 51076 1 5 . 1 . 1 59 59 LEU HD11 H 1 0.819 0.00 . 2 . . . . . 59 LEU MD1 . 51076 1 6 . 1 . 1 59 59 LEU HD12 H 1 0.819 0.00 . 2 . . . . . 59 LEU MD1 . 51076 1 7 . 1 . 1 59 59 LEU HD13 H 1 0.819 0.00 . 2 . . . . . 59 LEU MD1 . 51076 1 8 . 1 . 1 59 59 LEU CD1 C 13 27.682 0.00 . 2 . . . . . 59 LEU CD1 . 51076 1 9 . 1 . 1 67 67 VAL HG11 H 1 1.088 0.00 . 2 . . . . . 67 VAL MG1 . 51076 1 10 . 1 . 1 67 67 VAL HG12 H 1 1.088 0.00 . 2 . . . . . 67 VAL MG1 . 51076 1 11 . 1 . 1 67 67 VAL HG13 H 1 1.088 0.00 . 2 . . . . . 67 VAL MG1 . 51076 1 12 . 1 . 1 67 67 VAL CG1 C 13 22.440 0.00 . 2 . . . . . 67 VAL CG1 . 51076 1 13 . 1 . 1 73 73 VAL HG11 H 1 0.990 0.00 . 2 . . . . . 73 VAL MG1 . 51076 1 14 . 1 . 1 73 73 VAL HG12 H 1 0.990 0.00 . 2 . . . . . 73 VAL MG1 . 51076 1 15 . 1 . 1 73 73 VAL HG13 H 1 0.990 0.00 . 2 . . . . . 73 VAL MG1 . 51076 1 16 . 1 . 1 73 73 VAL CG1 C 13 24.315 0.00 . 2 . . . . . 73 VAL CG1 . 51076 1 17 . 1 . 1 79 79 LEU HD11 H 1 0.902 0.00 . 2 . . . . . 79 LEU MD1 . 51076 1 18 . 1 . 1 79 79 LEU HD12 H 1 0.902 0.00 . 2 . . . . . 79 LEU MD1 . 51076 1 19 . 1 . 1 79 79 LEU HD13 H 1 0.902 0.00 . 2 . . . . . 79 LEU MD1 . 51076 1 20 . 1 . 1 79 79 LEU CD1 C 13 22.085 0.00 . 2 . . . . . 79 LEU CD1 . 51076 1 21 . 1 . 1 95 95 LEU HD11 H 1 0.807 0.00 . 2 . . . . . 95 LEU MD1 . 51076 1 22 . 1 . 1 95 95 LEU HD12 H 1 0.807 0.00 . 2 . . . . . 95 LEU MD1 . 51076 1 23 . 1 . 1 95 95 LEU HD13 H 1 0.807 0.00 . 2 . . . . . 95 LEU MD1 . 51076 1 24 . 1 . 1 95 95 LEU HD21 H 1 0.861 0.00 . 2 . . . . . 95 LEU MD2 . 51076 1 25 . 1 . 1 95 95 LEU HD22 H 1 0.861 0.00 . 2 . . . . . 95 LEU MD2 . 51076 1 26 . 1 . 1 95 95 LEU HD23 H 1 0.861 0.00 . 2 . . . . . 95 LEU MD2 . 51076 1 27 . 1 . 1 95 95 LEU CD1 C 13 25.155 0.00 . 2 . . . . . 95 LEU CD1 . 51076 1 28 . 1 . 1 95 95 LEU CD2 C 13 27.112 0.00 . 2 . . . . . 95 LEU CD2 . 51076 1 29 . 1 . 1 99 99 VAL HG11 H 1 0.845 0.00 . 2 . . . . . 99 VAL MG1 . 51076 1 30 . 1 . 1 99 99 VAL HG12 H 1 0.845 0.00 . 2 . . . . . 99 VAL MG1 . 51076 1 31 . 1 . 1 99 99 VAL HG13 H 1 0.845 0.00 . 2 . . . . . 99 VAL MG1 . 51076 1 32 . 1 . 1 99 99 VAL HG21 H 1 0.924 0.00 . 2 . . . . . 99 VAL MG2 . 51076 1 33 . 1 . 1 99 99 VAL HG22 H 1 0.924 0.00 . 2 . . . . . 99 VAL MG2 . 51076 1 34 . 1 . 1 99 99 VAL HG23 H 1 0.924 0.00 . 2 . . . . . 99 VAL MG2 . 51076 1 35 . 1 . 1 99 99 VAL CG1 C 13 18.179 0.00 . 2 . . . . . 99 VAL CG1 . 51076 1 36 . 1 . 1 99 99 VAL CG2 C 13 22.877 0.00 . 2 . . . . . 99 VAL CG2 . 51076 1 37 . 1 . 1 107 107 LEU HD11 H 1 0.870 0.00 . 2 . . . . . 107 LEU MD1 . 51076 1 38 . 1 . 1 107 107 LEU HD12 H 1 0.870 0.00 . 2 . . . . . 107 LEU MD1 . 51076 1 39 . 1 . 1 107 107 LEU HD13 H 1 0.870 0.00 . 2 . . . . . 107 LEU MD1 . 51076 1 40 . 1 . 1 107 107 LEU CD1 C 13 24.022 0.00 . 2 . . . . . 107 LEU CD1 . 51076 1 41 . 1 . 1 111 111 LEU HD11 H 1 0.714 0.00 . 2 . . . . . 111 LEU MD1 . 51076 1 42 . 1 . 1 111 111 LEU HD12 H 1 0.714 0.00 . 2 . . . . . 111 LEU MD1 . 51076 1 43 . 1 . 1 111 111 LEU HD13 H 1 0.714 0.00 . 2 . . . . . 111 LEU MD1 . 51076 1 44 . 1 . 1 111 111 LEU HD21 H 1 0.708 0.00 . 2 . . . . . 111 LEU MD2 . 51076 1 45 . 1 . 1 111 111 LEU HD22 H 1 0.708 0.00 . 2 . . . . . 111 LEU MD2 . 51076 1 46 . 1 . 1 111 111 LEU HD23 H 1 0.708 0.00 . 2 . . . . . 111 LEU MD2 . 51076 1 47 . 1 . 1 111 111 LEU CD1 C 13 23.468 0.00 . 2 . . . . . 111 LEU CD1 . 51076 1 48 . 1 . 1 111 111 LEU CD2 C 13 26.172 0.00 . 2 . . . . . 111 LEU CD2 . 51076 1 49 . 1 . 1 118 118 VAL HG11 H 1 0.872 0.00 . 2 . . . . . 118 VAL MG1 . 51076 1 50 . 1 . 1 118 118 VAL HG12 H 1 0.872 0.00 . 2 . . . . . 118 VAL MG1 . 51076 1 51 . 1 . 1 118 118 VAL HG13 H 1 0.872 0.00 . 2 . . . . . 118 VAL MG1 . 51076 1 52 . 1 . 1 118 118 VAL CG1 C 13 22.803 0.00 . 2 . . . . . 118 VAL CG1 . 51076 1 53 . 1 . 1 120 120 VAL HG11 H 1 0.841 0.00 . 2 . . . . . 120 VAL MG1 . 51076 1 54 . 1 . 1 120 120 VAL HG12 H 1 0.841 0.00 . 2 . . . . . 120 VAL MG1 . 51076 1 55 . 1 . 1 120 120 VAL HG13 H 1 0.841 0.00 . 2 . . . . . 120 VAL MG1 . 51076 1 56 . 1 . 1 120 120 VAL CG1 C 13 21.911 0.00 . 2 . . . . . 120 VAL CG1 . 51076 1 stop_ save_