################################### # 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 53494 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name L50-free-pH65_310K _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-15N HSQC' . . . 53494 1 3 '2D 1H-1H ROESY' . . . 53494 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 . . 53494 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 ARG H H 1 8.38 0.01 . 1 . . . . . 1 ARG H . 53494 1 2 . 1 . 1 1 1 ARG HA H 1 4.56 0.01 . 1 . . . . . 1 ARG HA . 53494 1 3 . 1 . 1 2 2 VAL H H 1 8.77 0.01 . 1 . . . . . 2 VAL H . 53494 1 4 . 1 . 1 2 2 VAL HA H 1 4.65 0.01 . 1 . . . . . 2 VAL HA . 53494 1 5 . 1 . 1 2 2 VAL HB H 1 1.91 0.01 . 1 . . . . . 2 VAL HB . 53494 1 6 . 1 . 1 2 2 VAL HG11 H 1 0.85 0.01 . 2 . . . . . 2 VAL HG11 . 53494 1 7 . 1 . 1 2 2 VAL HG12 H 1 0.85 0.01 . 2 . . . . . 2 VAL HG12 . 53494 1 8 . 1 . 1 2 2 VAL HG13 H 1 0.85 0.01 . 2 . . . . . 2 VAL HG13 . 53494 1 9 . 1 . 1 2 2 VAL HG21 H 1 0.80 0.01 . 2 . . . . . 2 VAL HG21 . 53494 1 10 . 1 . 1 2 2 VAL HG22 H 1 0.80 0.01 . 2 . . . . . 2 VAL HG22 . 53494 1 11 . 1 . 1 2 2 VAL HG23 H 1 0.80 0.01 . 2 . . . . . 2 VAL HG23 . 53494 1 12 . 1 . 1 2 2 VAL CB C 13 33.9 0.2 . 1 . . . . . 2 VAL CB . 53494 1 13 . 1 . 1 2 2 VAL CG1 C 13 21.1 0.2 . 2 . . . . . 2 VAL CG1 . 53494 1 14 . 1 . 1 2 2 VAL CG2 C 13 21.3 0.2 . 2 . . . . . 2 VAL CG2 . 53494 1 15 . 1 . 1 3 3 ARG H H 1 8.77 0.01 . 1 . . . . . 3 ARG H . 53494 1 16 . 1 . 1 3 3 ARG HA H 1 4.76 0.01 . 1 . . . . . 3 ARG HA . 53494 1 17 . 1 . 1 4 4 THR H H 1 8.60 0.01 . 1 . . . . . 4 THR H . 53494 1 18 . 1 . 1 4 4 THR HA H 1 4.51 0.01 . 1 . . . . . 4 THR HA . 53494 1 19 . 1 . 1 4 4 THR HB H 1 4.07 0.01 . 1 . . . . . 4 THR HB . 53494 1 20 . 1 . 1 4 4 THR HG21 H 1 1.09 0.01 . 1 . . . . . 4 THR HG21 . 53494 1 21 . 1 . 1 4 4 THR HG22 H 1 1.09 0.01 . 1 . . . . . 4 THR HG22 . 53494 1 22 . 1 . 1 4 4 THR HG23 H 1 1.09 0.01 . 1 . . . . . 4 THR HG23 . 53494 1 23 . 1 . 1 4 4 THR CB C 13 70.1 0.2 . 1 . . . . . 4 THR CB . 53494 1 24 . 1 . 1 4 4 THR CG2 C 13 21.8 0.2 . 1 . . . . . 4 THR CG2 . 53494 1 25 . 1 . 1 6 6 GLY HA2 H 1 3.72 0.01 . 2 . . . . . 6 GLY HA2 . 53494 1 26 . 1 . 1 6 6 GLY HA3 H 1 4.03 0.01 . 2 . . . . . 6 GLY HA3 . 53494 1 27 . 1 . 1 6 6 GLY CA C 13 46.9 0.2 . 1 . . . . . 6 GLY CA . 53494 1 28 . 1 . 1 7 7 LYS HA H 1 4.24 0.01 . 1 . . . . . 7 LYS HA . 53494 1 29 . 1 . 1 7 7 LYS HB2 H 1 1.99 0.01 . 1 . . . . . 7 LYS HB2 . 53494 1 30 . 1 . 1 7 7 LYS HB3 H 1 1.99 0.01 . 1 . . . . . 7 LYS HB3 . 53494 1 31 . 1 . 1 7 7 LYS HG2 H 1 1.45 0.01 . 1 . . . . . 7 LYS HG2 . 53494 1 32 . 1 . 1 7 7 LYS HG3 H 1 1.45 0.01 . 1 . . . . . 7 LYS HG3 . 53494 1 33 . 1 . 1 7 7 LYS HD2 H 1 1.68 0.01 . 1 . . . . . 7 LYS HD2 . 53494 1 34 . 1 . 1 7 7 LYS HD3 H 1 1.68 0.01 . 1 . . . . . 7 LYS HD3 . 53494 1 35 . 1 . 1 7 7 LYS HE2 H 1 3.00 0.01 . 1 . . . . . 7 LYS HE2 . 53494 1 36 . 1 . 1 7 7 LYS HE3 H 1 3.00 0.01 . 1 . . . . . 7 LYS HE3 . 53494 1 37 . 1 . 1 7 7 LYS CA C 13 56.7 0.2 . 1 . . . . . 7 LYS CA . 53494 1 38 . 1 . 1 7 7 LYS CB C 13 32.6 0.2 . 1 . . . . . 7 LYS CB . 53494 1 39 . 1 . 1 7 7 LYS CG C 13 25.1 0.2 . 1 . . . . . 7 LYS CG . 53494 1 40 . 1 . 1 7 7 LYS CD C 13 29.1 0.2 . 1 . . . . . 7 LYS CD . 53494 1 41 . 1 . 1 7 7 LYS CE C 13 42.2 0.2 . 1 . . . . . 7 LYS CE . 53494 1 42 . 1 . 1 8 8 ARG H H 1 7.93 0.01 . 1 . . . . . 8 ARG H . 53494 1 43 . 1 . 1 8 8 ARG HA H 1 4.51 0.01 . 1 . . . . . 8 ARG HA . 53494 1 44 . 1 . 1 9 9 ARG H H 1 8.49 0.01 . 1 . . . . . 9 ARG H . 53494 1 45 . 1 . 1 9 9 ARG HA H 1 4.74 0.01 . 1 . . . . . 9 ARG HA . 53494 1 46 . 1 . 1 10 10 ILE H H 1 8.79 0.01 . 1 . . . . . 10 ILE H . 53494 1 47 . 1 . 1 10 10 ILE HA H 1 4.34 0.01 . 1 . . . . . 10 ILE HA . 53494 1 48 . 1 . 1 10 10 ILE HB H 1 1.78 0.01 . 1 . . . . . 10 ILE HB . 53494 1 49 . 1 . 1 10 10 ILE HG12 H 1 1.09 0.01 . 1 . . . . . 10 ILE HG12 . 53494 1 50 . 1 . 1 10 10 ILE HG13 H 1 1.32 0.01 . 1 . . . . . 10 ILE HG13 . 53494 1 51 . 1 . 1 10 10 ILE HG21 H 1 0.85 0.01 . 1 . . . . . 10 ILE HG21 . 53494 1 52 . 1 . 1 10 10 ILE HG22 H 1 0.85 0.01 . 1 . . . . . 10 ILE HG22 . 53494 1 53 . 1 . 1 10 10 ILE HG23 H 1 0.85 0.01 . 1 . . . . . 10 ILE HG23 . 53494 1 54 . 1 . 1 10 10 ILE HD11 H 1 0.79 0.01 . 1 . . . . . 10 ILE HD11 . 53494 1 55 . 1 . 1 10 10 ILE HD12 H 1 0.79 0.01 . 1 . . . . . 10 ILE HD12 . 53494 1 56 . 1 . 1 10 10 ILE HD13 H 1 0.79 0.01 . 1 . . . . . 10 ILE HD13 . 53494 1 57 . 1 . 1 10 10 ILE CA C 13 60.2 0.2 . 1 . . . . . 10 ILE CA . 53494 1 58 . 1 . 1 10 10 ILE CB C 13 40.3 0.2 . 1 . . . . . 10 ILE CB . 53494 1 59 . 1 . 1 10 10 ILE CG1 C 13 27.3 0.2 . 1 . . . . . 10 ILE CG1 . 53494 1 60 . 1 . 1 10 10 ILE CG2 C 13 17.8 0.2 . 1 . . . . . 10 ILE CG2 . 53494 1 61 . 1 . 1 10 10 ILE CD1 C 13 13.3 0.2 . 1 . . . . . 10 ILE CD . 53494 1 62 . 1 . 1 11 11 ARG H H 1 8.72 0.01 . 1 . . . . . 11 ARG H . 53494 1 63 . 1 . 1 11 11 ARG HA H 1 4.74 0.01 . 1 . . . . . 11 ARG HA . 53494 1 64 . 1 . 1 12 12 ARG H H 1 8.62 0.01 . 1 . . . . . 12 ARG H . 53494 1 65 . 1 . 1 12 12 ARG HA H 1 4.87 0.01 . 1 . . . . . 12 ARG HA . 53494 1 66 . 1 . 1 13 13 DPR HA H 1 4.78 0.01 . 1 . . . . . 13 DPR HA . 53494 1 67 . 1 . 1 13 13 DPR HB2 H 1 1.92 0.01 . 2 . . . . . 13 DPR HB2 . 53494 1 68 . 1 . 1 13 13 DPR HB3 H 1 2.30 0.01 . 2 . . . . . 13 DPR HB3 . 53494 1 69 . 1 . 1 13 13 DPR HG2 H 1 2.12 0.01 . 2 . . . . . 13 DPR HG2 . 53494 1 70 . 1 . 1 13 13 DPR HG3 H 1 2.01 0.01 . 2 . . . . . 13 DPR HG3 . 53494 1 71 . 1 . 1 13 13 DPR HD2 H 1 3.80 0.01 . 2 . . . . . 13 DPR HD2 . 53494 1 72 . 1 . 1 13 13 DPR HD3 H 1 3.50 0.01 . 2 . . . . . 13 DPR HD3 . 53494 1 73 . 1 . 1 13 13 DPR CB C 13 30.7 0.2 . 1 . . . . . 13 DPR CB . 53494 1 74 . 1 . 1 13 13 DPR CG C 13 27.8 0.2 . 1 . . . . . 13 DPR CG . 53494 1 75 . 1 . 1 13 13 DPR CD C 13 51.0 0.2 . 1 . . . . . 13 DPR CD . 53494 1 76 . 1 . 1 14 14 PRO HA H 1 4.53 0.01 . 1 . . . . . 14 PRO HA . 53494 1 77 . 1 . 1 14 14 PRO HB2 H 1 2.27 0.01 . 2 . . . . . 14 PRO HB2 . 53494 1 78 . 1 . 1 14 14 PRO HB3 H 1 2.09 0.01 . 2 . . . . . 14 PRO HB3 . 53494 1 79 . 1 . 1 14 14 PRO HG2 H 1 1.92 0.01 . 2 . . . . . 14 PRO HG2 . 53494 1 80 . 1 . 1 14 14 PRO HG3 H 1 2.09 0.01 . 2 . . . . . 14 PRO HG3 . 53494 1 81 . 1 . 1 14 14 PRO HD2 H 1 3.73 0.01 . 2 . . . . . 14 PRO HD2 . 53494 1 82 . 1 . 1 14 14 PRO HD3 H 1 3.96 0.01 . 2 . . . . . 14 PRO HD3 . 53494 1 83 . 1 . 1 14 14 PRO CB C 13 32.5 0.2 . 1 . . . . . 14 PRO CB . 53494 1 84 . 1 . 1 14 14 PRO CG C 13 26.6 0.2 . 1 . . . . . 14 PRO CG . 53494 1 85 . 1 . 1 14 14 PRO CD C 13 50.5 0.2 . 1 . . . . . 14 PRO CD . 53494 1 stop_ save_