################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6815 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 NOESY' 1 $sample_1 . 6815 1 2 '2D TOCSY' 1 $sample_1 . 6815 1 3 DQF-COSY 1 $sample_1 . 6815 1 4 E-COSY 1 $sample_1 . 6815 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.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 8.546 0.000 . . . . . . . . . . . 6815 1 2 . 1 1 1 1 ARG HA H 1 4.225 0.000 . . . . . . . . . . . 6815 1 3 . 1 1 1 1 ARG HB2 H 1 2.002 0.000 . . . . . . . . . . . 6815 1 4 . 1 1 1 1 ARG HG2 H 1 1.818 0.000 . . . . . . . . . . . 6815 1 5 . 1 1 2 2 ARG H H 1 8.583 0.007 . . . . . . . . . . . 6815 1 6 . 1 1 2 2 ARG HA H 1 4.538 0.000 . . . . . . . . . . . 6815 1 7 . 1 1 2 2 ARG HB3 H 1 1.990 0.000 . . . . . . . . . . . 6815 1 8 . 1 1 2 2 ARG HB2 H 1 1.975 0.000 . . . . . . . . . . . 6815 1 9 . 1 1 2 2 ARG HG2 H 1 1.704 0.000 . . . . . . . . . . . 6815 1 10 . 1 1 3 3 ILE H H 1 7.585 0.002 . . . . . . . . . . . 6815 1 11 . 1 1 3 3 ILE HA H 1 4.538 0.006 . . . . . . . . . . . 6815 1 12 . 1 1 3 3 ILE HB H 1 1.921 0.003 . . . . . . . . . . . 6815 1 13 . 1 1 3 3 ILE HG21 H 1 0.963 0.000 . . . . . . . . . . . 6815 1 14 . 1 1 3 3 ILE HG22 H 1 0.963 0.000 . . . . . . . . . . . 6815 1 15 . 1 1 3 3 ILE HG23 H 1 0.963 0.000 . . . . . . . . . . . 6815 1 16 . 1 1 3 3 ILE HG12 H 1 1.264 0.000 . . . . . . . . . . . 6815 1 17 . 1 1 3 3 ILE HG13 H 1 1.589 0.000 . . . . . . . . . . . 6815 1 18 . 1 1 4 4 CYS H H 1 8.444 0.003 . . . . . . . . . . . 6815 1 19 . 1 1 4 4 CYS HA H 1 5.911 0.001 . . . . . . . . . . . 6815 1 20 . 1 1 4 4 CYS HB2 H 1 3.067 0.001 . . . . . . . . . . . 6815 1 21 . 1 1 4 4 CYS HB3 H 1 3.280 0.000 . . . . . . . . . . . 6815 1 22 . 1 1 5 5 ARG H H 1 8.967 0.005 . . . . . . . . . . . 6815 1 23 . 1 1 5 5 ARG HA H 1 4.790 0.006 . . . . . . . . . . . 6815 1 24 . 1 1 5 5 ARG HB2 H 1 1.875 0.000 . . . . . . . . . . . 6815 1 25 . 1 1 5 5 ARG HB3 H 1 1.971 0.000 . . . . . . . . . . . 6815 1 26 . 1 1 5 5 ARG HG2 H 1 1.722 0.000 . . . . . . . . . . . 6815 1 27 . 1 1 6 6 CYS H H 1 8.656 0.000 . . . . . . . . . . . 6815 1 28 . 1 1 6 6 CYS HA H 1 5.576 0.000 . . . . . . . . . . . 6815 1 29 . 1 1 6 6 CYS HB2 H 1 2.808 0.006 . . . . . . . . . . . 6815 1 30 . 1 1 6 6 CYS HB3 H 1 3.164 0.001 . . . . . . . . . . . 6815 1 31 . 1 1 7 7 ILE H H 1 9.024 0.003 . . . . . . . . . . . 6815 1 32 . 1 1 7 7 ILE HA H 1 4.637 0.003 . . . . . . . . . . . 6815 1 33 . 1 1 7 7 ILE HB H 1 1.886 0.005 . . . . . . . . . . . 6815 1 34 . 1 1 7 7 ILE HG21 H 1 1.014 0.002 . . . . . . . . . . . 6815 1 35 . 1 1 7 7 ILE HG22 H 1 1.014 0.002 . . . . . . . . . . . 6815 1 36 . 1 1 7 7 ILE HG23 H 1 1.014 0.002 . . . . . . . . . . . 6815 1 37 . 1 1 7 7 ILE HG12 H 1 1.280 0.000 . . . . . . . . . . . 6815 1 38 . 1 1 7 7 ILE HG13 H 1 1.645 0.000 . . . . . . . . . . . 6815 1 39 . 1 1 8 8 CYS H H 1 8.252 0.004 . . . . . . . . . . . 6815 1 40 . 1 1 8 8 CYS HA H 1 5.942 0.005 . . . . . . . . . . . 6815 1 41 . 1 1 8 8 CYS HB2 H 1 2.958 0.008 . . . . . . . . . . . 6815 1 42 . 1 1 8 8 CYS HB3 H 1 3.142 0.009 . . . . . . . . . . . 6815 1 43 . 1 1 9 9 GLY H H 1 8.911 0.003 . . . . . . . . . . . 6815 1 44 . 1 1 9 9 GLY HA2 H 1 3.745 0.004 . . . . . . . . . . . 6815 1 45 . 1 1 9 9 GLY HA3 H 1 4.343 0.009 . . . . . . . . . . . 6815 1 46 . 1 1 10 10 ARG H H 1 8.806 0.002 . . . . . . . . . . . 6815 1 47 . 1 1 10 10 ARG HA H 1 4.009 0.003 . . . . . . . . . . . 6815 1 48 . 1 1 10 10 ARG HB2 H 1 2.211 0.006 . . . . . . . . . . . 6815 1 49 . 1 1 10 10 ARG HB3 H 1 2.024 0.000 . . . . . . . . . . . 6815 1 50 . 1 1 10 10 ARG HG2 H 1 1.776 0.000 . . . . . . . . . . . 6815 1 51 . 1 1 11 11 GLY H H 1 8.471 0.003 . . . . . . . . . . . 6815 1 52 . 1 1 11 11 GLY HA2 H 1 3.735 0.006 . . . . . . . . . . . 6815 1 53 . 1 1 11 11 GLY HA3 H 1 4.233 0.004 . . . . . . . . . . . 6815 1 54 . 1 1 12 12 ILE H H 1 8.109 0.001 . . . . . . . . . . . 6815 1 55 . 1 1 12 12 ILE HA H 1 4.516 0.001 . . . . . . . . . . . 6815 1 56 . 1 1 12 12 ILE HB H 1 2.115 0.008 . . . . . . . . . . . 6815 1 57 . 1 1 12 12 ILE HG21 H 1 1.003 0.006 . . . . . . . . . . . 6815 1 58 . 1 1 12 12 ILE HG22 H 1 1.003 0.006 . . . . . . . . . . . 6815 1 59 . 1 1 12 12 ILE HG23 H 1 1.003 0.006 . . . . . . . . . . . 6815 1 60 . 1 1 12 12 ILE HG12 H 1 1.278 0.000 . . . . . . . . . . . 6815 1 61 . 1 1 12 12 ILE HG13 H 1 1.621 0.000 . . . . . . . . . . . 6815 1 62 . 1 1 13 13 CYS H H 1 8.413 0.002 . . . . . . . . . . . 6815 1 63 . 1 1 13 13 CYS HA H 1 5.854 0.006 . . . . . . . . . . . 6815 1 64 . 1 1 13 13 CYS HB2 H 1 2.868 0.000 . . . . . . . . . . . 6815 1 65 . 1 1 13 13 CYS HB3 H 1 2.976 0.084 . . . . . . . . . . . 6815 1 66 . 1 1 14 14 ARG H H 1 9.168 0.001 . . . . . . . . . . . 6815 1 67 . 1 1 14 14 ARG HA H 1 4.780 0.006 . . . . . . . . . . . 6815 1 68 . 1 1 14 14 ARG HB2 H 1 1.805 0.000 . . . . . . . . . . . 6815 1 69 . 1 1 14 14 ARG HB3 H 1 1.898 0.000 . . . . . . . . . . . 6815 1 70 . 1 1 14 14 ARG HG2 H 1 1.683 0.000 . . . . . . . . . . . 6815 1 71 . 1 1 15 15 CYS H H 1 8.719 0.000 . . . . . . . . . . . 6815 1 72 . 1 1 15 15 CYS HA H 1 5.503 0.000 . . . . . . . . . . . 6815 1 73 . 1 1 15 15 CYS HB2 H 1 2.951 0.000 . . . . . . . . . . . 6815 1 74 . 1 1 15 15 CYS HB3 H 1 3.154 0.000 . . . . . . . . . . . 6815 1 75 . 1 1 16 16 ILE H H 1 8.705 0.002 . . . . . . . . . . . 6815 1 76 . 1 1 16 16 ILE HA H 1 4.571 0.000 . . . . . . . . . . . 6815 1 77 . 1 1 16 16 ILE HB H 1 1.898 0.000 . . . . . . . . . . . 6815 1 78 . 1 1 16 16 ILE HG21 H 1 1.018 0.000 . . . . . . . . . . . 6815 1 79 . 1 1 16 16 ILE HG22 H 1 1.018 0.000 . . . . . . . . . . . 6815 1 80 . 1 1 16 16 ILE HG23 H 1 1.018 0.000 . . . . . . . . . . . 6815 1 81 . 1 1 16 16 ILE HG12 H 1 1.257 0.000 . . . . . . . . . . . 6815 1 82 . 1 1 16 16 ILE HG13 H 1 1.663 0.000 . . . . . . . . . . . 6815 1 83 . 1 1 17 17 CYS H H 1 8.677 0.006 . . . . . . . . . . . 6815 1 84 . 1 1 17 17 CYS HA H 1 5.582 0.003 . . . . . . . . . . . 6815 1 85 . 1 1 17 17 CYS HB2 H 1 2.972 0.000 . . . . . . . . . . . 6815 1 86 . 1 1 17 17 CYS HB3 H 1 3.312 0.007 . . . . . . . . . . . 6815 1 87 . 1 1 18 18 GLY H H 1 8.717 0.005 . . . . . . . . . . . 6815 1 88 . 1 1 18 18 GLY HA2 H 1 4.082 0.001 . . . . . . . . . . . 6815 1 89 . 1 1 18 18 GLY HA3 H 1 4.600 0.001 . . . . . . . . . . . 6815 1 stop_ save_