################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7387 _Assigned_chem_shift_list.ID 1 _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 $chemical_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 NOESY' . . . 7387 1 2 DQF-COSY . . . 7387 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 1 1 VAL HA H 1 3.590 0.020 . 1 . . . . 1 VAL HA . 7387 1 2 . 1 1 1 1 VAL HB H 1 2.068 0.020 . 1 . . . . 1 VAL HB . 7387 1 3 . 1 1 1 1 VAL HG21 H 1 0.923 0.020 . 2 . . . . 1 VAL HG2 . 7387 1 4 . 1 1 1 1 VAL HG22 H 1 0.923 0.020 . 2 . . . . 1 VAL HG2 . 7387 1 5 . 1 1 1 1 VAL HG23 H 1 0.923 0.020 . 2 . . . . 1 VAL HG2 . 7387 1 6 . 1 1 2 2 ASP H H 1 8.642 0.020 . 1 . . . . 2 ASP H . 7387 1 7 . 1 1 2 2 ASP HA H 1 4.759 0.020 . 1 . . . . 2 ASP HA . 7387 1 8 . 1 1 2 2 ASP HB2 H 1 2.649 0.020 . 2 . . . . 2 ASP HB2 . 7387 1 9 . 1 1 2 2 ASP HB3 H 1 2.519 0.020 . 2 . . . . 2 ASP HB3 . 7387 1 10 . 1 1 3 3 ILE H H 1 8.010 0.020 . 1 . . . . 3 ILE H . 7387 1 11 . 1 1 3 3 ILE HA H 1 4.151 0.020 . 1 . . . . 3 ILE HA . 7387 1 12 . 1 1 3 3 ILE HB H 1 1.699 0.020 . 1 . . . . 3 ILE HB . 7387 1 13 . 1 1 3 3 ILE HD11 H 1 0.754 0.020 . 1 . . . . 3 ILE HD12 . 7387 1 14 . 1 1 3 3 ILE HD12 H 1 0.754 0.020 . 1 . . . . 3 ILE HD12 . 7387 1 15 . 1 1 3 3 ILE HD13 H 1 0.754 0.020 . 1 . . . . 3 ILE HD12 . 7387 1 16 . 1 1 3 3 ILE HG12 H 1 1.047 0.020 . 2 . . . . 3 ILE HG12 . 7387 1 17 . 1 1 3 3 ILE HG13 H 1 1.317 0.020 . 2 . . . . 3 ILE HG13 . 7387 1 18 . 1 1 4 4 HIS H H 1 8.222 0.020 . 1 . . . . 4 HIS H . 7387 1 19 . 1 1 4 4 HIS HA H 1 4.602 0.020 . 1 . . . . 4 HIS HA . 7387 1 20 . 1 1 4 4 HIS HB2 H 1 2.998 0.020 . 2 . . . . 4 HIS HB2 . 7387 1 21 . 1 1 4 4 HIS HB3 H 1 2.890 0.020 . 2 . . . . 4 HIS HB3 . 7387 1 22 . 1 1 5 5 VAL H H 1 7.693 0.020 . 1 . . . . 5 VAL H . 7387 1 23 . 1 1 5 5 VAL HA H 1 4.156 0.020 . 1 . . . . 5 VAL HA . 7387 1 24 . 1 1 5 5 VAL HB H 1 1.928 0.020 . 1 . . . . 5 VAL HB . 7387 1 25 . 1 1 5 5 VAL HG11 H 1 0.748 0.020 . 2 . . . . 5 VAL HG1 . 7387 1 26 . 1 1 5 5 VAL HG12 H 1 0.748 0.020 . 2 . . . . 5 VAL HG1 . 7387 1 27 . 1 1 5 5 VAL HG13 H 1 0.748 0.020 . 2 . . . . 5 VAL HG1 . 7387 1 28 . 1 1 5 5 VAL HG21 H 1 0.748 0.020 . 2 . . . . 5 VAL HG2 . 7387 1 29 . 1 1 5 5 VAL HG22 H 1 0.748 0.020 . 2 . . . . 5 VAL HG2 . 7387 1 30 . 1 1 5 5 VAL HG23 H 1 0.748 0.020 . 2 . . . . 5 VAL HG2 . 7387 1 31 . 1 1 6 6 TRP H H 1 8.188 0.020 . 1 . . . . 6 TRP H . 7387 1 32 . 1 1 6 6 TRP HA H 1 4.562 0.020 . 1 . . . . 6 TRP HA . 7387 1 33 . 1 1 6 6 TRP HB2 H 1 3.144 0.020 . 2 . . . . 6 TRP HB2 . 7387 1 34 . 1 1 6 6 TRP HB3 H 1 2.951 0.020 . 2 . . . . 6 TRP HB3 . 7387 1 35 . 1 1 6 6 TRP HE1 H 1 10.755 0.020 . 1 . . . . 6 TRP HE1 . 7387 1 36 . 1 1 6 6 TRP HE3 H 1 7.581 0.020 . 1 . . . . 6 TRP HE3 . 7387 1 37 . 1 1 6 6 TRP HZ2 H 1 7.128 0.020 . 1 . . . . 6 TRP HZ2 . 7387 1 38 . 1 1 7 7 ASP H H 1 8.240 0.020 . 1 . . . . 7 ASP H . 7387 1 39 . 1 1 7 7 ASP HA H 1 4.554 0.020 . 1 . . . . 7 ASP HA . 7387 1 40 . 1 1 7 7 ASP HB2 H 1 2.646 0.020 . 2 . . . . 7 ASP HB2 . 7387 1 41 . 1 1 7 7 ASP HB3 H 1 2.491 0.020 . 2 . . . . 7 ASP HB3 . 7387 1 42 . 1 1 8 8 GLY H H 1 7.759 0.020 . 1 . . . . 8 GLY H . 7387 1 43 . 1 1 8 8 GLY HA2 H 1 3.752 0.020 . 2 . . . . 8 GLY HA2 . 7387 1 44 . 1 1 8 8 GLY HA3 H 1 3.616 0.020 . 2 . . . . 8 GLY HA3 . 7387 1 45 . 1 1 9 9 VAL H H 1 7.745 0.020 . 1 . . . . 9 VAL H . 7387 1 46 . 1 1 9 9 VAL HA H 1 4.240 0.020 . 1 . . . . 9 VAL HA . 7387 1 47 . 1 1 9 9 VAL HB H 1 1.962 0.020 . 1 . . . . 9 VAL HB . 7387 1 48 . 1 1 9 9 VAL HG11 H 1 0.813 0.020 . 2 . . . . 9 VAL HG1 . 7387 1 49 . 1 1 9 9 VAL HG12 H 1 0.813 0.020 . 2 . . . . 9 VAL HG1 . 7387 1 50 . 1 1 9 9 VAL HG13 H 1 0.813 0.020 . 2 . . . . 9 VAL HG1 . 7387 1 51 . 1 1 9 9 VAL HG21 H 1 0.813 0.020 . 2 . . . . 9 VAL HG2 . 7387 1 52 . 1 1 9 9 VAL HG22 H 1 0.813 0.020 . 2 . . . . 9 VAL HG2 . 7387 1 53 . 1 1 9 9 VAL HG23 H 1 0.813 0.020 . 2 . . . . 9 VAL HG2 . 7387 1 54 . 1 1 10 10 VAL H H 1 7.903 0.020 . 1 . . . . 10 VAL H . 7387 1 55 . 1 1 10 10 VAL HA H 1 4.188 0.020 . 1 . . . . 10 VAL HA . 7387 1 56 . 1 1 10 10 VAL HB H 1 1.929 0.020 . 1 . . . . 10 VAL HB . 7387 1 57 . 1 1 10 10 VAL HG11 H 1 0.818 0.020 . 2 . . . . 10 VAL HG1 . 7387 1 58 . 1 1 10 10 VAL HG12 H 1 0.818 0.020 . 2 . . . . 10 VAL HG1 . 7387 1 59 . 1 1 10 10 VAL HG13 H 1 0.818 0.020 . 2 . . . . 10 VAL HG1 . 7387 1 60 . 1 1 10 10 VAL HG21 H 1 0.818 0.020 . 2 . . . . 10 VAL HG2 . 7387 1 61 . 1 1 10 10 VAL HG22 H 1 0.818 0.020 . 2 . . . . 10 VAL HG2 . 7387 1 62 . 1 1 10 10 VAL HG23 H 1 0.818 0.020 . 2 . . . . 10 VAL HG2 . 7387 1 63 . 1 1 11 11 ASP H H 1 8.236 0.020 . 1 . . . . 11 ASP H . 7387 1 64 . 1 1 11 11 ASP HA H 1 4.603 0.020 . 1 . . . . 11 ASP HA . 7387 1 65 . 1 1 11 11 ASP HB2 H 1 2.64 0.020 . 2 . . . . 11 ASP HB2 . 7387 1 66 . 1 1 11 11 ASP HB3 H 1 2.562 0.020 . 2 . . . . 11 ASP HB3 . 7387 1 67 . 1 1 12 12 ILE H H 1 7.647 0.020 . 1 . . . . 12 ILE H . 7387 1 68 . 1 1 12 12 ILE HA H 1 4.130 0.020 . 1 . . . . 12 ILE HA . 7387 1 69 . 1 1 12 12 ILE HB H 1 1.659 0.020 . 1 . . . . 12 ILE HB . 7387 1 70 . 1 1 12 12 ILE HD11 H 1 0.745 0.020 . 1 . . . . 12 ILE HD12 . 7387 1 71 . 1 1 12 12 ILE HD12 H 1 0.745 0.020 . 1 . . . . 12 ILE HD12 . 7387 1 72 . 1 1 12 12 ILE HD13 H 1 0.745 0.020 . 1 . . . . 12 ILE HD12 . 7387 1 73 . 1 1 12 12 ILE HG12 H 1 1.019 0.020 . 2 . . . . 12 ILE HG12 . 7387 1 74 . 1 1 12 12 ILE HG13 H 1 1.307 0.020 . 2 . . . . 12 ILE HG13 . 7387 1 75 . 1 1 13 13 HIS H H 1 8.244 0.020 . 1 . . . . 13 HIS H . 7387 1 76 . 1 1 13 13 HIS HA H 1 4.591 0.020 . 1 . . . . 13 HIS HA . 7387 1 77 . 1 1 13 13 HIS HB2 H 1 3.012 0.020 . 2 . . . . 13 HIS HB2 . 7387 1 78 . 1 1 13 13 HIS HB3 H 1 2.888 0.020 . 2 . . . . 13 HIS HB3 . 7387 1 79 . 1 1 14 14 VAL H H 1 7.702 0.020 . 1 . . . . 14 VAL H . 7387 1 80 . 1 1 14 14 VAL HA H 1 4.140 0.020 . 1 . . . . 14 VAL HA . 7387 1 81 . 1 1 14 14 VAL HB H 1 1.938 0.020 . 1 . . . . 14 VAL HB . 7387 1 82 . 1 1 14 14 VAL HG11 H 1 0.750 0.020 . 2 . . . . 14 VAL HG1 . 7387 1 83 . 1 1 14 14 VAL HG12 H 1 0.750 0.020 . 2 . . . . 14 VAL HG1 . 7387 1 84 . 1 1 14 14 VAL HG13 H 1 0.750 0.020 . 2 . . . . 14 VAL HG1 . 7387 1 85 . 1 1 14 14 VAL HG21 H 1 0.750 0.020 . 2 . . . . 14 VAL HG2 . 7387 1 86 . 1 1 14 14 VAL HG22 H 1 0.750 0.020 . 2 . . . . 14 VAL HG2 . 7387 1 87 . 1 1 14 14 VAL HG23 H 1 0.750 0.020 . 2 . . . . 14 VAL HG2 . 7387 1 88 . 1 1 15 15 TRP H H 1 8.156 0.020 . 1 . . . . 15 TRP H . 7387 1 89 . 1 1 15 15 TRP HA H 1 4.553 0.020 . 1 . . . . 15 TRP HA . 7387 1 90 . 1 1 15 15 TRP HB2 H 1 3.148 0.020 . 2 . . . . 15 TRP HB2 . 7387 1 91 . 1 1 15 15 TRP HB3 H 1 2.958 0.020 . 2 . . . . 15 TRP HB3 . 7387 1 92 . 1 1 15 15 TRP HD1 H 1 10.75 0.020 . 1 . . . . 15 TRP HD1 . 7387 1 93 . 1 1 15 15 TRP HE1 H 1 10.755 0.020 . 1 . . . . 15 TRP HE1 . 7387 1 94 . 1 1 15 15 TRP HE3 H 1 7.574 0.020 . 1 . . . . 15 TRP HE3 . 7387 1 95 . 1 1 15 15 TRP HZ3 H 1 7.119 0.020 . 1 . . . . 15 TRP HZ3 . 7387 1 96 . 1 1 16 16 ASP H H 1 8.239 0.020 . 1 . . . . 16 ASP H . 7387 1 97 . 1 1 16 16 ASP HA H 1 4.546 0.020 . 1 . . . . 16 ASP HA . 7387 1 98 . 1 1 16 16 ASP HB2 H 1 2.656 0.020 . 2 . . . . 16 ASP HB2 . 7387 1 99 . 1 1 16 16 ASP HB3 H 1 2.508 0.020 . 2 . . . . 16 ASP HB3 . 7387 1 100 . 1 1 17 17 GLY H H 1 7.819 0.020 . 1 . . . . 17 GLY H . 7387 1 101 . 1 1 17 17 GLY HA2 H 1 3.778 0.020 . 2 . . . . 17 GLY HA2 . 7387 1 102 . 1 1 17 17 GLY HA3 H 1 3.673 0.020 . 2 . . . . 17 GLY HA3 . 7387 1 103 . 1 1 18 18 VAL H H 1 7.874 0.020 . 1 . . . . 18 VAL H . 7387 1 104 . 1 1 18 18 VAL HA H 1 4.144 0.020 . 1 . . . . 18 VAL HA . 7387 1 105 . 1 1 18 18 VAL HB H 1 2.054 0.020 . 1 . . . . 18 VAL HB . 7387 1 106 . 1 1 18 18 VAL HG11 H 1 0.872 0.020 . 2 . . . . 18 VAL HG1 . 7387 1 107 . 1 1 18 18 VAL HG12 H 1 0.872 0.020 . 2 . . . . 18 VAL HG1 . 7387 1 108 . 1 1 18 18 VAL HG13 H 1 0.872 0.020 . 2 . . . . 18 VAL HG1 . 7387 1 109 . 1 1 18 18 VAL HG21 H 1 0.872 0.020 . 2 . . . . 18 VAL HG2 . 7387 1 110 . 1 1 18 18 VAL HG22 H 1 0.872 0.020 . 2 . . . . 18 VAL HG2 . 7387 1 111 . 1 1 18 18 VAL HG23 H 1 0.872 0.020 . 2 . . . . 18 VAL HG2 . 7387 1 stop_ save_