################################### # 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 34491 _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 0.01 _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' . . . 34491 1 2 '2D TOCSY' . . . 34491 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 4.312 0.002 . . . . . . A 2 PRO HA . 34491 1 2 . 1 . 1 1 1 PRO HB2 H 1 2.072 0.002 . . . . . . A 2 PRO HB2 . 34491 1 3 . 1 . 1 1 1 PRO HB3 H 1 1.981 0.001 . . . . . . A 2 PRO HB3 . 34491 1 4 . 1 . 1 1 1 PRO HG2 H 1 1.681 0.000 . . . . . . A 2 PRO HG2 . 34491 1 5 . 1 . 1 1 1 PRO HG3 H 1 1.589 0.001 . . . . . . A 2 PRO HG3 . 34491 1 6 . 1 . 1 1 1 PRO HD2 H 1 3.298 0.003 . . . . . . A 2 PRO HD2 . 34491 1 7 . 1 . 1 1 1 PRO HD3 H 1 3.228 0.002 . . . . . . A 2 PRO HD3 . 34491 1 8 . 1 . 1 2 2 CYS H H 1 8.492 0.000 . . . . . . A 3 CYS H . 34491 1 9 . 1 . 1 2 2 CYS HA H 1 4.448 0.000 . . . . . . A 3 CYS HA . 34491 1 10 . 1 . 1 2 2 CYS HB2 H 1 2.876 0.000 . . . . . . A 3 CYS HB2 . 34491 1 11 . 1 . 1 2 2 CYS HB3 H 1 2.751 0.000 . . . . . . A 3 CYS HB3 . 34491 1 12 . 1 . 1 3 3 LYS H H 1 8.233 0.001 . . . . . . A 4 LYS H . 34491 1 13 . 1 . 1 3 3 LYS HA H 1 4.253 0.000 . . . . . . A 4 LYS HA . 34491 1 14 . 1 . 1 3 3 LYS HB2 H 1 1.435 0.003 . . . . . . A 4 LYS HB2 . 34491 1 15 . 1 . 1 3 3 LYS HB3 H 1 1.304 0.002 . . . . . . A 4 LYS HB3 . 34491 1 16 . 1 . 1 3 3 LYS HG2 H 1 1.139 0.001 . . . . . . A 4 LYS HG2 . 34491 1 17 . 1 . 1 3 3 LYS HG3 H 1 1.034 0.001 . . . . . . A 4 LYS HG3 . 34491 1 18 . 1 . 1 3 3 LYS HD2 H 1 1.259 0.001 . . . . . . A 4 LYS HD2 . 34491 1 19 . 1 . 1 3 3 LYS HE2 H 1 2.613 0.004 . . . . . . A 4 LYS HE2 . 34491 1 20 . 1 . 1 3 3 LYS HZ1 H 1 7.354 0.002 . . . . . . A 4 LYS HZ1 . 34491 1 21 . 1 . 1 3 3 LYS HZ2 H 1 8.305 0.001 . . . . . . A 4 LYS HZ2 . 34491 1 22 . 1 . 1 3 3 LYS HZ3 H 1 8.305 0.001 . . . . . . A 4 LYS HZ3 . 34491 1 23 . 1 . 1 4 4 ASN H H 1 8.226 0.002 . . . . . . A 5 ASN H . 34491 1 24 . 1 . 1 4 4 ASN HA H 1 4.501 0.002 . . . . . . A 5 ASN HA . 34491 1 25 . 1 . 1 4 4 ASN HB2 H 1 2.306 0.001 . . . . . . A 5 ASN HB2 . 34491 1 26 . 1 . 1 4 4 ASN HD21 H 1 7.278 0.001 . . . . . . A 5 ASN HD21 . 34491 1 27 . 1 . 1 4 4 ASN HD22 H 1 6.732 0.002 . . . . . . A 5 ASN HD22 . 34491 1 28 . 1 . 1 5 5 O6H HA H 1 4.467 0.000 . . . . . . A 6 O6H HA . 34491 1 29 . 1 . 1 5 5 O6H HB2 H 1 2.720 0.005 . . . . . . A 6 O6H HB2 . 34491 1 30 . 1 . 1 5 5 O6H HN H 1 7.870 0.001 . . . . . . A 6 O6H HN . 34491 1 31 . 1 . 1 5 5 O6H HE1 H 1 6.615 0.004 . . . . . . A 6 O6H QE . 34491 1 32 . 1 . 1 5 5 O6H HE2 H 1 6.615 0.004 . . . . . . A 6 O6H QE . 34491 1 33 . 1 . 1 5 5 O6H HF11 H 1 1.902 0.001 . . . . . . A 6 O6H QF+ . 34491 1 34 . 1 . 1 5 5 O6H HF12 H 1 1.902 0.001 . . . . . . A 6 O6H QF+ . 34491 1 35 . 1 . 1 5 5 O6H HF13 H 1 1.902 0.001 . . . . . . A 6 O6H QF+ . 34491 1 36 . 1 . 1 5 5 O6H HH1 H 1 1.830 0.019 . . . . . . A 6 O6H QH . 34491 1 37 . 1 . 1 5 5 O6H HH2 H 1 1.830 0.019 . . . . . . A 6 O6H QH . 34491 1 38 . 1 . 1 5 5 O6H HH3 H 1 1.830 0.019 . . . . . . A 6 O6H QH . 34491 1 39 . 1 . 1 6 6 PHE H H 1 8.097 0.003 . . . . . . A 7 PHE H . 34491 1 40 . 1 . 1 6 6 PHE HA H 1 4.450 0.001 . . . . . . A 7 PHE HA . 34491 1 41 . 1 . 1 6 6 PHE HB2 H 1 2.753 0.001 . . . . . . A 7 PHE HB2 . 34491 1 42 . 1 . 1 6 6 PHE HD1 H 1 7.006 0.001 . . . . . . A 7 PHE HD1 . 34491 1 43 . 1 . 1 6 6 PHE HD2 H 1 7.006 0.001 . . . . . . A 7 PHE HD2 . 34491 1 44 . 1 . 1 6 6 PHE HE1 H 1 7.042 0.164 . . . . . . A 7 PHE HE1 . 34491 1 45 . 1 . 1 6 6 PHE HE2 H 1 7.042 0.164 . . . . . . A 7 PHE HE2 . 34491 1 46 . 1 . 1 6 6 PHE HZ H 1 7.058 0.002 . . . . . . A 7 PHE HZ . 34491 1 47 . 1 . 1 7 7 DTR H H 1 8.346 0.000 . . . . . . A 8 DTR H . 34491 1 48 . 1 . 1 7 7 DTR HA H 1 4.282 0.003 . . . . . . A 8 DTR HA . 34491 1 49 . 1 . 1 7 7 DTR HB2 H 1 2.826 0.003 . . . . . . A 8 DTR HB2 . 34491 1 50 . 1 . 1 7 7 DTR HD1 H 1 6.864 0.002 . . . . . . A 8 DTR HD1 . 34491 1 51 . 1 . 1 7 7 DTR HE1 H 1 9.972 0.001 . . . . . . A 8 DTR HE1 . 34491 1 52 . 1 . 1 7 7 DTR HE3 H 1 7.353 0.000 . . . . . . A 8 DTR HE3 . 34491 1 53 . 1 . 1 7 7 DTR HH2 H 1 6.981 0.002 . . . . . . A 8 DTR HH2 . 34491 1 54 . 1 . 1 7 7 DTR HZ2 H 1 7.233 0.001 . . . . . . A 8 DTR HZ2 . 34491 1 55 . 1 . 1 7 7 DTR HZ3 H 1 6.897 0.001 . . . . . . A 8 DTR HZ3 . 34491 1 56 . 1 . 1 8 8 LYS H H 1 8.081 0.001 . . . . . . A 9 LYS H . 34491 1 57 . 1 . 1 8 8 LYS HA H 1 3.871 0.000 . . . . . . A 9 LYS HA . 34491 1 58 . 1 . 1 8 8 LYS HB2 H 1 1.342 0.004 . . . . . . A 9 LYS HB2 . 34491 1 59 . 1 . 1 8 8 LYS HB3 H 1 0.978 0.006 . . . . . . A 9 LYS HB3 . 34491 1 60 . 1 . 1 8 8 LYS HG2 H 1 0.283 0.001 . . . . . . A 9 LYS HG2 . 34491 1 61 . 1 . 1 8 8 LYS HG3 H 1 0.099 0.001 . . . . . . A 9 LYS HG3 . 34491 1 62 . 1 . 1 8 8 LYS HD2 H 1 1.055 0.001 . . . . . . A 9 LYS HD2 . 34491 1 63 . 1 . 1 8 8 LYS HE2 H 1 2.436 0.002 . . . . . . A 9 LYS HE2 . 34491 1 64 . 1 . 1 8 8 LYS HE3 H 1 2.356 0.002 . . . . . . A 9 LYS HE3 . 34491 1 65 . 1 . 1 8 8 LYS HZ1 H 1 7.233 0.000 . . . . . . A 9 LYS HZ1 . 34491 1 66 . 1 . 1 8 8 LYS HZ2 H 1 7.233 0.000 . . . . . . A 9 LYS HZ2 . 34491 1 67 . 1 . 1 8 8 LYS HZ3 H 1 7.233 0.000 . . . . . . A 9 LYS HZ3 . 34491 1 68 . 1 . 1 9 9 THR H H 1 7.919 0.001 . . . . . . A 10 THR H . 34491 1 69 . 1 . 1 9 9 THR HA H 1 4.063 0.001 . . . . . . A 10 THR HA . 34491 1 70 . 1 . 1 9 9 THR HB H 1 3.994 0.001 . . . . . . A 10 THR HB . 34491 1 71 . 1 . 1 9 9 THR HG21 H 1 0.886 0.002 . . . . . . A 10 THR HG21 . 34491 1 72 . 1 . 1 9 9 THR HG22 H 1 0.886 0.002 . . . . . . A 10 THR HG22 . 34491 1 73 . 1 . 1 9 9 THR HG23 H 1 0.886 0.002 . . . . . . A 10 THR HG23 . 34491 1 74 . 1 . 1 10 10 PHE H H 1 8.293 0.119 . . . . . . A 11 PHE H . 34491 1 75 . 1 . 1 10 10 PHE HA H 1 4.732 0.004 . . . . . . A 11 PHE HA . 34491 1 76 . 1 . 1 10 10 PHE HB2 H 1 2.620 0.000 . . . . . . A 11 PHE HB2 . 34491 1 77 . 1 . 1 10 10 PHE HD1 H 1 6.648 0.063 . . . . . . A 11 PHE HD1 . 34491 1 78 . 1 . 1 10 10 PHE HD2 H 1 6.648 0.063 . . . . . . A 11 PHE HD2 . 34491 1 79 . 1 . 1 10 10 PHE HE1 H 1 6.928 0.009 . . . . . . A 11 PHE HE1 . 34491 1 80 . 1 . 1 10 10 PHE HE2 H 1 6.928 0.009 . . . . . . A 11 PHE HE2 . 34491 1 81 . 1 . 1 10 10 PHE HZ H 1 6.968 0.001 . . . . . . A 11 PHE HZ . 34491 1 82 . 1 . 1 11 11 THR H H 1 8.062 0.000 . . . . . . A 12 THR H . 34491 1 83 . 1 . 1 11 11 THR HA H 1 4.069 0.001 . . . . . . A 12 THR HA . 34491 1 84 . 1 . 1 11 11 THR HB H 1 3.799 0.000 . . . . . . A 12 THR HB . 34491 1 85 . 1 . 1 11 11 THR HG21 H 1 0.861 0.003 . . . . . . A 12 THR HG21 . 34491 1 86 . 1 . 1 11 11 THR HG22 H 1 0.861 0.003 . . . . . . A 12 THR HG22 . 34491 1 87 . 1 . 1 11 11 THR HG23 H 1 0.861 0.003 . . . . . . A 12 THR HG23 . 34491 1 88 . 1 . 1 12 12 SER H H 1 8.066 0.000 . . . . . . A 13 SER H . 34491 1 89 . 1 . 1 12 12 SER HA H 1 4.119 0.000 . . . . . . A 13 SER HA . 34491 1 90 . 1 . 1 12 12 SER HB2 H 1 3.631 0.002 . . . . . . A 13 SER HB2 . 34491 1 91 . 1 . 1 12 12 SER HB3 H 1 3.630 0.002 . . . . . . A 13 SER HB3 . 34491 1 92 . 1 . 1 13 13 CYS H H 1 8.160 0.002 . . . . . . A 14 CYS H . 34491 1 93 . 1 . 1 13 13 CYS HA H 1 4.331 0.000 . . . . . . A 14 CYS HA . 34491 1 94 . 1 . 1 13 13 CYS HB2 H 1 3.026 0.001 . . . . . . A 14 CYS HB2 . 34491 1 95 . 1 . 1 13 13 CYS HB3 H 1 2.721 0.000 . . . . . . A 14 CYS HB3 . 34491 1 96 . 1 . 1 14 14 LYS H H 1 8.148 0.000 . . . . . . A 15 LYS H . 34491 1 97 . 1 . 1 14 14 LYS HA H 1 4.040 0.001 . . . . . . A 15 LYS HA . 34491 1 98 . 1 . 1 14 14 LYS HB2 H 1 1.630 0.001 . . . . . . A 15 LYS HB2 . 34491 1 99 . 1 . 1 14 14 LYS HB3 H 1 1.487 0.002 . . . . . . A 15 LYS HB3 . 34491 1 100 . 1 . 1 14 14 LYS HG2 H 1 1.161 0.000 . . . . . . A 15 LYS HG2 . 34491 1 101 . 1 . 1 14 14 LYS HG3 H 1 1.157 0.000 . . . . . . A 15 LYS HG3 . 34491 1 102 . 1 . 1 14 14 LYS HD2 H 1 1.413 0.001 . . . . . . A 15 LYS HD2 . 34491 1 103 . 1 . 1 14 14 LYS HE2 H 1 2.718 0.002 . . . . . . A 15 LYS HE2 . 34491 1 104 . 1 . 1 14 14 LYS HZ1 H 1 7.313 0.001 . . . . . . A 15 LYS HZ1 . 34491 1 105 . 1 . 1 14 14 LYS HZ2 H 1 7.313 0.001 . . . . . . A 15 LYS HZ2 . 34491 1 106 . 1 . 1 14 14 LYS HZ3 H 1 7.313 0.001 . . . . . . A 15 LYS HZ3 . 34491 1 stop_ save_