################################### # 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 34380 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 TOCSY . . . 34380 1 2 COSY . . . 34380 1 3 NOESY . . . 34380 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 . . 34380 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 PRO HA H 1 4.349 0.002 . 1 . . . . A 1 PRO HA . 34380 1 2 . 1 . 1 1 1 PRO HB2 H 1 2.221 0.002 . 2 . . . . A 1 PRO HB2 . 34380 1 3 . 1 . 1 1 1 PRO HB3 H 1 1.903 0.005 . 2 . . . . A 1 PRO HB3 . 34380 1 4 . 1 . 1 1 1 PRO HG2 H 1 1.963 0.004 . 1 . . . . A 1 PRO HG2 . 34380 1 5 . 1 . 1 1 1 PRO HD2 H 1 3.755 0.004 . 2 . . . . A 1 PRO HD2 . 34380 1 6 . 1 . 1 1 1 PRO HD3 H 1 3.621 0.002 . 2 . . . . A 1 PRO HD3 . 34380 1 7 . 1 . 1 2 2 SER HA H 1 4.457 0.005 . 1 . . . . A 2 SER HA . 34380 1 8 . 1 . 1 2 2 SER HB2 H 1 3.721 0.003 . 2 . . . . A 2 SER HB2 . 34380 1 9 . 1 . 1 2 2 SER HB3 H 1 3.747 0.003 . 2 . . . . A 2 SER HB3 . 34380 1 10 . 1 . 1 3 3 ILE H H 1 8.238 0.001 . 1 . . . . A 3 ILE H . 34380 1 11 . 1 . 1 3 3 ILE HA H 1 4.120 0.002 . 1 . . . . A 3 ILE HA . 34380 1 12 . 1 . 1 3 3 ILE HB H 1 1.699 0.004 . 1 . . . . A 3 ILE HB . 34380 1 13 . 1 . 1 3 3 ILE HG12 H 1 1.304 0.002 . 2 . . . . A 3 ILE HG12 . 34380 1 14 . 1 . 1 3 3 ILE HG13 H 1 1.045 0.003 . 2 . . . . A 3 ILE HG13 . 34380 1 15 . 1 . 1 3 3 ILE HG21 H 1 0.707 0.003 . 1 . . . . A 3 ILE HG21 . 34380 1 16 . 1 . 1 3 3 ILE HG22 H 1 0.707 0.003 . 1 . . . . A 3 ILE HG22 . 34380 1 17 . 1 . 1 3 3 ILE HG23 H 1 0.707 0.003 . 1 . . . . A 3 ILE HG23 . 34380 1 18 . 1 . 1 3 3 ILE HD11 H 1 0.734 0.004 . 1 . . . . A 3 ILE HD11 . 34380 1 19 . 1 . 1 3 3 ILE HD12 H 1 0.734 0.004 . 1 . . . . A 3 ILE HD12 . 34380 1 20 . 1 . 1 3 3 ILE HD13 H 1 0.734 0.004 . 1 . . . . A 3 ILE HD13 . 34380 1 21 . 1 . 1 4 4 HCS H H 1 8.295 0.002 . 1 . . . . A 4 HCS H . 34380 1 22 . 1 . 1 4 4 HCS HB2 H 1 1.912 0.002 . 2 . . . . A 4 HCS HB2 . 34380 1 23 . 1 . 1 4 4 HCS HB3 H 1 1.963 0.004 . 2 . . . . A 4 HCS HB3 . 34380 1 24 . 1 . 1 4 4 HCS HCA H 1 4.404 0.001 . 1 . . . . A 4 HCS HCA . 34380 1 25 . 1 . 1 4 4 HCS HG2 H 1 2.485 0.005 . 2 . . . . A 4 HCS HG2 . 34380 1 26 . 1 . 1 4 4 HCS HG3 H 1 2.642 0.004 . 2 . . . . A 4 HCS HG3 . 34380 1 27 . 1 . 1 5 5 HIS H H 1 7.783 0.002 . 1 . . . . A 5 HIS H . 34380 1 28 . 1 . 1 5 5 HIS HA H 1 4.541 0.004 . 1 . . . . A 5 HIS HA . 34380 1 29 . 1 . 1 5 5 HIS HB2 H 1 2.921 0.002 . 2 . . . . A 5 HIS HB2 . 34380 1 30 . 1 . 1 5 5 HIS HB3 H 1 2.948 0.003 . 2 . . . . A 5 HIS HB3 . 34380 1 31 . 1 . 1 5 5 HIS HD2 H 1 6.857 0.002 . 1 . . . . A 5 HIS HD2 . 34380 1 32 . 1 . 1 5 5 HIS HE1 H 1 7.784 0.001 . 1 . . . . A 5 HIS HE1 . 34380 1 33 . 1 . 1 6 6 VAL H H 1 7.980 0.000 . 1 . . . . A 6 VAL H . 34380 1 34 . 1 . 1 6 6 VAL HA H 1 3.903 0.002 . 1 . . . . A 6 VAL HA . 34380 1 35 . 1 . 1 6 6 VAL HB H 1 1.868 0.003 . 1 . . . . A 6 VAL HB . 34380 1 36 . 1 . 1 6 6 VAL HG11 H 1 0.732 0.005 . 2 . . . . A 6 VAL HG11 . 34380 1 37 . 1 . 1 6 6 VAL HG12 H 1 0.732 0.005 . 2 . . . . A 6 VAL HG12 . 34380 1 38 . 1 . 1 6 6 VAL HG13 H 1 0.732 0.005 . 2 . . . . A 6 VAL HG13 . 34380 1 39 . 1 . 1 6 6 VAL HG21 H 1 0.699 0.003 . 2 . . . . A 6 VAL HG21 . 34380 1 40 . 1 . 1 6 6 VAL HG22 H 1 0.699 0.003 . 2 . . . . A 6 VAL HG22 . 34380 1 41 . 1 . 1 6 6 VAL HG23 H 1 0.699 0.003 . 2 . . . . A 6 VAL HG23 . 34380 1 42 . 1 . 1 7 7 HIS H H 1 8.530 0.001 . 1 . . . . A 7 HIS H . 34380 1 43 . 1 . 1 7 7 HIS HA H 1 4.524 0.002 . 1 . . . . A 7 HIS HA . 34380 1 44 . 1 . 1 7 7 HIS HB2 H 1 3.008 0.006 . 2 . . . . A 7 HIS HB2 . 34380 1 45 . 1 . 1 7 7 HIS HB3 H 1 2.959 0.004 . 2 . . . . A 7 HIS HB3 . 34380 1 46 . 1 . 1 7 7 HIS HD2 H 1 6.853 0.004 . 1 . . . . A 7 HIS HD2 . 34380 1 47 . 1 . 1 7 7 HIS HE1 H 1 7.737 0.002 . 1 . . . . A 7 HIS HE1 . 34380 1 48 . 1 . 1 8 8 ARG H H 1 7.737 0.001 . 1 . . . . A 8 ARG H . 34380 1 49 . 1 . 1 8 8 ARG HA H 1 4.534 0.002 . 1 . . . . A 8 ARG HA . 34380 1 50 . 1 . 1 8 8 ARG HB2 H 1 1.487 0.004 . 2 . . . . A 8 ARG HB2 . 34380 1 51 . 1 . 1 8 8 ARG HB3 H 1 1.324 0.005 . 2 . . . . A 8 ARG HB3 . 34380 1 52 . 1 . 1 8 8 ARG HG2 H 1 0.988 0.004 . 2 . . . . A 8 ARG HG2 . 34380 1 53 . 1 . 1 8 8 ARG HG3 H 1 1.112 0.005 . 2 . . . . A 8 ARG HG3 . 34380 1 54 . 1 . 1 8 8 ARG HD2 H 1 2.492 0.004 . 2 . . . . A 8 ARG HD2 . 34380 1 55 . 1 . 1 8 8 ARG HD3 H 1 2.645 0.006 . 2 . . . . A 8 ARG HD3 . 34380 1 56 . 1 . 1 8 8 ARG HE H 1 7.410 0.003 . 1 . . . . A 8 ARG HE . 34380 1 57 . 1 . 1 9 9 PRO HA H 1 4.178 0.003 . 1 . . . . A 9 PRO HA . 34380 1 58 . 1 . 1 9 9 PRO HB2 H 1 2.138 0.002 . 2 . . . . A 9 PRO HB2 . 34380 1 59 . 1 . 1 9 9 PRO HB3 H 1 1.836 0.004 . 2 . . . . A 9 PRO HB3 . 34380 1 60 . 1 . 1 9 9 PRO HG2 H 1 1.865 0.003 . 1 . . . . A 9 PRO HG2 . 34380 1 61 . 1 . 1 9 9 PRO HD2 H 1 3.542 0.003 . 2 . . . . A 9 PRO HD2 . 34380 1 62 . 1 . 1 9 9 PRO HD3 H 1 3.484 0.006 . 2 . . . . A 9 PRO HD3 . 34380 1 63 . 1 . 1 10 10 ASP H H 1 8.607 0.001 . 1 . . . . A 10 ASP H . 34380 1 64 . 1 . 1 10 10 ASP HA H 1 4.387 0.004 . 1 . . . . A 10 ASP HA . 34380 1 65 . 1 . 1 10 10 ASP HB2 H 1 2.671 0.002 . 2 . . . . A 10 ASP HB2 . 34380 1 66 . 1 . 1 10 10 ASP HB3 H 1 2.532 0.001 . 2 . . . . A 10 ASP HB3 . 34380 1 67 . 1 . 1 11 11 TRP H H 1 7.672 0.001 . 1 . . . . A 11 TRP H . 34380 1 68 . 1 . 1 11 11 TRP HA H 1 4.914 0.002 . 1 . . . . A 11 TRP HA . 34380 1 69 . 1 . 1 11 11 TRP HB2 H 1 2.991 0.009 . 2 . . . . A 11 TRP HB2 . 34380 1 70 . 1 . 1 11 11 TRP HB3 H 1 3.108 0.006 . 2 . . . . A 11 TRP HB3 . 34380 1 71 . 1 . 1 11 11 TRP HD1 H 1 6.951 0.001 . 1 . . . . A 11 TRP HD1 . 34380 1 72 . 1 . 1 11 11 TRP HE1 H 1 9.831 0.001 . 1 . . . . A 11 TRP HE1 . 34380 1 73 . 1 . 1 11 11 TRP HE3 H 1 7.342 0.003 . 1 . . . . A 11 TRP HE3 . 34380 1 74 . 1 . 1 11 11 TRP HZ2 H 1 7.322 0.003 . 1 . . . . A 11 TRP HZ2 . 34380 1 75 . 1 . 1 11 11 TRP HZ3 H 1 6.951 0.001 . 1 . . . . A 11 TRP HZ3 . 34380 1 76 . 1 . 1 11 11 TRP HH2 H 1 7.089 0.002 . 1 . . . . A 11 TRP HH2 . 34380 1 77 . 1 . 1 12 12 PRO HA H 1 4.252 0.002 . 1 . . . . A 12 PRO HA . 34380 1 78 . 1 . 1 12 12 PRO HB2 H 1 1.828 0.004 . 2 . . . . A 12 PRO HB2 . 34380 1 79 . 1 . 1 12 12 PRO HB3 H 1 1.170 0.004 . 2 . . . . A 12 PRO HB3 . 34380 1 80 . 1 . 1 12 12 PRO HG2 H 1 1.505 0.004 . 2 . . . . A 12 PRO HG2 . 34380 1 81 . 1 . 1 12 12 PRO HG3 H 1 1.645 0.004 . 2 . . . . A 12 PRO HG3 . 34380 1 82 . 1 . 1 12 12 PRO HD2 H 1 3.025 0.004 . 2 . . . . A 12 PRO HD2 . 34380 1 83 . 1 . 1 12 12 PRO HD3 H 1 3.454 0.002 . 2 . . . . A 12 PRO HD3 . 34380 1 84 . 1 . 1 13 13 CYS H H 1 8.519 0.001 . 1 . . . . A 13 CYS H . 34380 1 85 . 1 . 1 13 13 CYS HA H 1 4.478 0.003 . 1 . . . . A 13 CYS HA . 34380 1 86 . 1 . 1 13 13 CYS HB2 H 1 2.859 0.002 . 1 . . . . A 13 CYS HB2 . 34380 1 87 . 1 . 1 13 13 CYS HB3 H 1 2.859 0.002 . 1 . . . . A 13 CYS HB3 . 34380 1 88 . 1 . 1 14 14 TRP H H 1 7.729 0.002 . 1 . . . . A 14 TRP H . 34380 1 89 . 1 . 1 14 14 TRP HA H 1 4.627 0.002 . 1 . . . . A 14 TRP HA . 34380 1 90 . 1 . 1 14 14 TRP HB2 H 1 3.138 0.004 . 2 . . . . A 14 TRP HB2 . 34380 1 91 . 1 . 1 14 14 TRP HB3 H 1 3.225 0.004 . 2 . . . . A 14 TRP HB3 . 34380 1 92 . 1 . 1 14 14 TRP HD1 H 1 7.108 0.003 . 1 . . . . A 14 TRP HD1 . 34380 1 93 . 1 . 1 14 14 TRP HE1 H 1 10.117 0.001 . 1 . . . . A 14 TRP HE1 . 34380 1 94 . 1 . 1 14 14 TRP HE3 H 1 7.442 0.002 . 1 . . . . A 14 TRP HE3 . 34380 1 95 . 1 . 1 14 14 TRP HZ2 H 1 7.350 0.003 . 1 . . . . A 14 TRP HZ2 . 34380 1 96 . 1 . 1 14 14 TRP HZ3 H 1 7.027 0.002 . 1 . . . . A 14 TRP HZ3 . 34380 1 97 . 1 . 1 14 14 TRP HH2 H 1 7.088 0.002 . 1 . . . . A 14 TRP HH2 . 34380 1 98 . 1 . 1 15 15 TYR H H 1 7.634 0.002 . 1 . . . . A 15 TYR H . 34380 1 99 . 1 . 1 15 15 TYR HA H 1 4.351 0.002 . 1 . . . . A 15 TYR HA . 34380 1 100 . 1 . 1 15 15 TYR HB2 H 1 2.538 0.005 . 2 . . . . A 15 TYR HB2 . 34380 1 101 . 1 . 1 15 15 TYR HB3 H 1 2.654 0.004 . 2 . . . . A 15 TYR HB3 . 34380 1 102 . 1 . 1 15 15 TYR HD1 H 1 6.714 0.003 . 1 . . . . A 15 TYR HD1 . 34380 1 103 . 1 . 1 15 15 TYR HD2 H 1 6.714 0.003 . 1 . . . . A 15 TYR HD2 . 34380 1 104 . 1 . 1 15 15 TYR HE1 H 1 6.538 0.002 . 1 . . . . A 15 TYR HE1 . 34380 1 105 . 1 . 1 15 15 TYR HE2 H 1 6.538 0.002 . 1 . . . . A 15 TYR HE2 . 34380 1 106 . 1 . 1 16 16 ARG H H 1 7.957 0.002 . 1 . . . . A 16 ARG H . 34380 1 107 . 1 . 1 16 16 ARG HA H 1 4.048 0.002 . 1 . . . . A 16 ARG HA . 34380 1 108 . 1 . 1 16 16 ARG HB2 H 1 1.659 0.002 . 2 . . . . A 16 ARG HB2 . 34380 1 109 . 1 . 1 16 16 ARG HB3 H 1 1.466 0.003 . 2 . . . . A 16 ARG HB3 . 34380 1 110 . 1 . 1 16 16 ARG HG2 H 1 1.371 0.010 . 2 . . . . A 16 ARG HG2 . 34380 1 111 . 1 . 1 16 16 ARG HG3 H 1 1.394 0.002 . 2 . . . . A 16 ARG HG3 . 34380 1 112 . 1 . 1 16 16 ARG HD2 H 1 2.987 0.001 . 1 . . . . A 16 ARG HD2 . 34380 1 stop_ save_