################################### # 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 20111 _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 1H-15N HSQC' . . . 20111 1 2 '2D 1H-1H TOCSY' . . . 20111 1 4 '2D 1H-1H NOESY' . . . 20111 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 $NMRPipe . . 20111 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 GLY H H 1 8.015 0.000 . 1 . . . . 1 G HN . 20111 1 2 . 1 1 1 1 GLY HA2 H 1 3.910 0.000 . 2 . . . . 1 G HA1 . 20111 1 3 . 1 1 1 1 GLY HA3 H 1 3.759 0.000 . 2 . . . . 1 G HA2 . 20111 1 4 . 1 1 2 2 ILE H H 1 7.758 0.000 . 1 . . . . 2 I HN . 20111 1 5 . 1 1 2 2 ILE HA H 1 4.010 0.000 . 1 . . . . 2 I HA . 20111 1 6 . 1 1 2 2 ILE HB H 1 1.744 0.000 . 1 . . . . 2 I HB . 20111 1 7 . 1 1 2 2 ILE HD11 H 1 0.768 0.000 . 1 . . . . 2 I QD1 . 20111 1 8 . 1 1 2 2 ILE HD12 H 1 0.768 0.000 . 1 . . . . 2 I QD1 . 20111 1 9 . 1 1 2 2 ILE HD13 H 1 0.768 0.000 . 1 . . . . 2 I QD1 . 20111 1 10 . 1 1 2 2 ILE HG12 H 1 1.276 0.000 . 2 . . . . 2 I HG12 . 20111 1 11 . 1 1 2 2 ILE HG13 H 1 1.094 0.000 . 2 . . . . 2 I HG13 . 20111 1 12 . 1 1 2 2 ILE HG21 H 1 0.777 0.000 . 1 . . . . 2 I QG2 . 20111 1 13 . 1 1 2 2 ILE HG22 H 1 0.777 0.000 . 1 . . . . 2 I QG2 . 20111 1 14 . 1 1 2 2 ILE HG23 H 1 0.777 0.000 . 1 . . . . 2 I QG2 . 20111 1 15 . 1 1 3 3 HIS H H 1 8.218 0.000 . 1 . . . . 3 H HN . 20111 1 16 . 1 1 3 3 HIS HA H 1 4.615 0.000 . 1 . . . . 3 H HA . 20111 1 17 . 1 1 3 3 HIS HB2 H 1 3.147 0.000 . 2 . . . . 3 H HB2 . 20111 1 18 . 1 1 3 3 HIS HB3 H 1 3.224 0.000 . 2 . . . . 3 H HB3 . 20111 1 19 . 1 1 3 3 HIS HD2 H 1 7.244 0.000 . 1 . . . . 3 H HD2 . 20111 1 20 . 1 1 3 3 HIS HE1 H 1 8.491 0.000 . 1 . . . . 3 H HE1 . 20111 1 21 . 1 1 4 4 LEU H H 1 7.833 0.000 . 1 . . . . 4 L HN . 20111 1 22 . 1 1 4 4 LEU HA H 1 4.296 0.000 . 1 . . . . 4 L HA . 20111 1 23 . 1 1 4 4 LEU HB2 H 1 1.596 0.000 . 2 . . . . 4 L HB2 . 20111 1 24 . 1 1 4 4 LEU HB3 H 1 1.559 0.000 . 2 . . . . 4 L HB3 . 20111 1 25 . 1 1 4 4 LEU HD11 H 1 0.889 0.000 . 2 . . . . 4 L QD1 . 20111 1 26 . 1 1 4 4 LEU HD12 H 1 0.889 0.000 . 2 . . . . 4 L QD1 . 20111 1 27 . 1 1 4 4 LEU HD13 H 1 0.889 0.000 . 2 . . . . 4 L QD1 . 20111 1 28 . 1 1 4 4 LEU HD21 H 1 0.829 0.000 . 2 . . . . 4 L QD2 . 20111 1 29 . 1 1 4 4 LEU HD22 H 1 0.829 0.000 . 2 . . . . 4 L QD2 . 20111 1 30 . 1 1 4 4 LEU HD23 H 1 0.829 0.000 . 2 . . . . 4 L QD2 . 20111 1 31 . 1 1 5 5 ARG H H 1 7.932 0.000 . 1 . . . . 5 R HN . 20111 1 32 . 1 1 5 5 ARG HA H 1 4.218 0.000 . 1 . . . . 5 R HA . 20111 1 33 . 1 1 5 5 ARG HB2 H 1 1.816 0.000 . 2 . . . . 5 R HB2 . 20111 1 34 . 1 1 5 5 ARG HB3 H 1 1.816 0.000 . 2 . . . . 5 R HB3 . 20111 1 35 . 1 1 5 5 ARG HD2 H 1 3.143 0.000 . 2 . . . . 5 R HD2 . 20111 1 36 . 1 1 5 5 ARG HD3 H 1 3.143 0.000 . 2 . . . . 5 R HD3 . 20111 1 37 . 1 1 5 5 ARG HE H 1 7.117 0.000 . 1 . . . . 5 R HE . 20111 1 38 . 1 1 5 5 ARG HG2 H 1 1.624 0.000 . 2 . . . . 5 R HG2 . 20111 1 39 . 1 1 5 5 ARG HG3 H 1 1.624 0.000 . 2 . . . . 5 R HG3 . 20111 1 40 . 1 1 6 6 GLY H H 1 8.152 0.000 . 1 . . . . 6 G HN . 20111 1 41 . 1 1 6 6 GLY HA2 H 1 3.889 0.000 . 2 . . . . 6 G HA1 . 20111 1 42 . 1 1 6 6 GLY HA3 H 1 3.889 0.000 . 2 . . . . 6 G HA2 . 20111 1 43 . 1 1 7 7 ALA H H 1 7.864 0.000 . 1 . . . . 7 A HN . 20111 1 44 . 1 1 7 7 ALA HA H 1 4.237 0.000 . 1 . . . . 7 A HA . 20111 1 45 . 1 1 7 7 ALA HB1 H 1 1.374 0.000 . 1 . . . . 7 A QB . 20111 1 46 . 1 1 7 7 ALA HB2 H 1 1.374 0.000 . 1 . . . . 7 A QB . 20111 1 47 . 1 1 7 7 ALA HB3 H 1 1.374 0.000 . 1 . . . . 7 A QB . 20111 1 48 . 1 1 8 8 ALA H H 1 7.977 0.000 . 1 . . . . 8 A HN . 20111 1 49 . 1 1 8 8 ALA HA H 1 4.237 0.000 . 1 . . . . 8 A HA . 20111 1 50 . 1 1 8 8 ALA HB1 H 1 1.372 0.000 . 1 . . . . 8 A QB . 20111 1 51 . 1 1 8 8 ALA HB2 H 1 1.372 0.000 . 1 . . . . 8 A QB . 20111 1 52 . 1 1 8 8 ALA HB3 H 1 1.372 0.000 . 1 . . . . 8 A QB . 20111 1 53 . 1 1 9 9 GLN H H 1 7.919 0.000 . 1 . . . . 9 Q HN . 20111 1 54 . 1 1 9 9 GLN HA H 1 4.260 0.000 . 1 . . . . 9 Q HA . 20111 1 55 . 1 1 9 9 GLN HB2 H 1 1.964 0.000 . 2 . . . . 9 Q HB2 . 20111 1 56 . 1 1 9 9 GLN HB3 H 1 2.084 0.000 . 2 . . . . 9 Q HB3 . 20111 1 57 . 1 1 9 9 GLN HE21 H 1 7.384 0.000 . 2 . . . . 9 Q HE21 . 20111 1 58 . 1 1 9 9 GLN HE22 H 1 6.612 0.000 . 2 . . . . 9 Q HE22 . 20111 1 59 . 1 1 9 9 GLN HG2 H 1 2.319 0.000 . 2 . . . . 9 Q HG2 . 20111 1 60 . 1 1 9 9 GLN HG3 H 1 2.319 0.000 . 2 . . . . 9 Q HG3 . 20111 1 61 . 1 1 10 10 LYS H H 1 7.973 0.000 . 1 . . . . 10 K HN . 20111 1 62 . 1 1 10 10 LYS HA H 1 4.274 0.000 . 1 . . . . 10 K HA . 20111 1 63 . 1 1 10 10 LYS HB2 H 1 1.745 0.000 . 2 . . . . 10 K HB2 . 20111 1 64 . 1 1 10 10 LYS HB3 H 1 1.678 0.000 . 2 . . . . 10 K HB3 . 20111 1 65 . 1 1 10 10 LYS HE2 H 1 2.944 0.000 . 2 . . . . 10 K HD2 . 20111 1 66 . 1 1 10 10 LYS HE3 H 1 2.944 0.000 . 2 . . . . 10 K HD3 . 20111 1 67 . 1 1 10 10 LYS HG2 H 1 1.369 0.000 . 2 . . . . 10 K HG2 . 20111 1 68 . 1 1 10 10 LYS HG3 H 1 1.369 0.000 . 2 . . . . 10 K HG3 . 20111 1 69 . 1 1 11 11 ASP H H 1 8.125 0.000 . 1 . . . . 11 D HN . 20111 1 70 . 1 1 11 11 ASP HA H 1 4.912 0.000 . 1 . . . . 11 D HA . 20111 1 71 . 1 1 11 11 ASP HB2 H 1 2.659 0.000 . 2 . . . . 11 D HB2 . 20111 1 72 . 1 1 11 11 ASP HB3 H 1 2.859 0.000 . 2 . . . . 11 D HB3 . 20111 1 73 . 1 1 12 12 PRO HA H 1 4.353 0.000 . 1 . . . . 12 P HA . 20111 1 74 . 1 1 12 12 PRO HB2 H 1 2.299 0.000 . 2 . . . . 12 P HB2 . 20111 1 75 . 1 1 12 12 PRO HB3 H 1 2.299 0.000 . 2 . . . . 12 P HB3 . 20111 1 76 . 1 1 12 12 PRO HD2 H 1 3.872 0.000 . 2 . . . . 12 P HD2 . 20111 1 77 . 1 1 12 12 PRO HD3 H 1 3.872 0.000 . 2 . . . . 12 P HD3 . 20111 1 78 . 1 1 12 12 PRO HG2 H 1 1.993 0.000 . 2 . . . . 12 P HG2 . 20111 1 79 . 1 1 12 12 PRO HG3 H 1 1.993 0.000 . 2 . . . . 12 P HG3 . 20111 1 80 . 1 1 13 13 LYS H H 1 8.097 0.000 . 1 . . . . 13 K HN . 20111 1 81 . 1 1 13 13 LYS HA H 1 4.156 0.000 . 1 . . . . 13 K HA . 20111 1 82 . 1 1 13 13 LYS HB2 H 1 1.686 0.000 . 2 . . . . 13 K HB2 . 20111 1 83 . 1 1 13 13 LYS HB3 H 1 1.814 0.000 . 2 . . . . 13 K HB3 . 20111 1 84 . 1 1 13 13 LYS HG2 H 1 1.423 0.000 . 2 . . . . 13 K HG2 . 20111 1 85 . 1 1 13 13 LYS HG3 H 1 1.423 0.000 . 2 . . . . 13 K HG3 . 20111 1 86 . 1 1 14 14 GLN H H 1 7.859 0.000 . 1 . . . . 14 Q HN . 20111 1 87 . 1 1 14 14 GLN HA H 1 4.200 0.000 . 1 . . . . 14 Q HA . 20111 1 88 . 1 1 14 14 GLN HB2 H 1 1.990 0.000 . 2 . . . . 14 Q HB2 . 20111 1 89 . 1 1 14 14 GLN HB3 H 1 2.089 0.000 . 2 . . . . 14 Q HB3 . 20111 1 90 . 1 1 14 14 GLN HE21 H 1 7.472 0.000 . 2 . . . . 14 Q HE21 . 20111 1 91 . 1 1 14 14 GLN HE22 H 1 6.642 0.000 . 2 . . . . 14 Q HE22 . 20111 1 92 . 1 1 14 14 GLN HG2 H 1 2.297 0.000 . 2 . . . . 14 Q HG2 . 20111 1 93 . 1 1 14 14 GLN HG3 H 1 2.297 0.000 . 2 . . . . 14 Q HG3 . 20111 1 94 . 1 1 15 15 GLU H H 1 7.943 0.000 . 1 . . . . 15 E HN . 20111 1 95 . 1 1 15 15 GLU HA H 1 4.219 0.000 . 1 . . . . 15 E HA . 20111 1 96 . 1 1 15 15 GLU HB2 H 1 1.917 0.000 . 2 . . . . 15 E HB2 . 20111 1 97 . 1 1 15 15 GLU HB3 H 1 1.917 0.000 . 2 . . . . 15 E HB3 . 20111 1 98 . 1 1 15 15 GLU HG2 H 1 2.269 0.000 . 2 . . . . 15 E HG2 . 20111 1 99 . 1 1 15 15 GLU HG3 H 1 2.269 0.000 . 2 . . . . 15 E HG3 . 20111 1 100 . 1 1 16 16 TYR H H 1 7.899 0.000 . 1 . . . . 16 Y HN . 20111 1 101 . 1 1 16 16 TYR HA H 1 4.488 0.000 . 1 . . . . 16 Y HA . 20111 1 102 . 1 1 16 16 TYR HB2 H 1 2.950 0.000 . 2 . . . . 16 Y HB2 . 20111 1 103 . 1 1 16 16 TYR HB3 H 1 3.005 0.000 . 2 . . . . 16 Y HB3 . 20111 1 104 . 1 1 16 16 TYR HD1 H 1 7.081 0.000 . 3 . . . . 16 Y HD1 . 20111 1 105 . 1 1 16 16 TYR HD2 H 1 7.081 0.000 . 3 . . . . 16 Y HD2 . 20111 1 106 . 1 1 16 16 TYR HE1 H 1 6.788 0.000 . 3 . . . . 16 Y HE1 . 20111 1 107 . 1 1 16 16 TYR HE2 H 1 6.788 0.000 . 3 . . . . 16 Y HE2 . 20111 1 108 . 1 1 17 17 LYS H H 1 7.801 0.000 . 1 . . . . 17 K HN . 20111 1 109 . 1 1 17 17 LYS HA H 1 4.200 0.000 . 1 . . . . 17 K HA . 20111 1 110 . 1 1 17 17 LYS HB2 H 1 1.789 0.000 . 2 . . . . 17 K HB2 . 20111 1 111 . 1 1 17 17 LYS HB3 H 1 1.789 0.000 . 2 . . . . 17 K HB3 . 20111 1 112 . 1 1 17 17 LYS HD2 H 1 1.635 0.000 . 2 . . . . 17 K HD2 . 20111 1 113 . 1 1 17 17 LYS HD3 H 1 1.635 0.000 . 2 . . . . 17 K HD3 . 20111 1 114 . 1 1 17 17 LYS HE2 H 1 2.933 0.000 . 2 . . . . 17 K HE2 . 20111 1 115 . 1 1 17 17 LYS HE3 H 1 2.933 0.000 . 2 . . . . 17 K HE3 . 20111 1 116 . 1 1 17 17 LYS HG2 H 1 1.325 0.000 . 2 . . . . 17 K HG2 . 20111 1 117 . 1 1 17 17 LYS HG3 H 1 1.325 0.000 . 2 . . . . 17 K HG3 . 20111 1 118 . 1 1 17 17 LYS HZ1 H 1 7.525 0.000 . 1 . . . . 17 K QZ . 20111 1 119 . 1 1 17 17 LYS HZ2 H 1 7.525 0.000 . 1 . . . . 17 K QZ . 20111 1 120 . 1 1 17 17 LYS HZ3 H 1 7.525 0.000 . 1 . . . . 17 K QZ . 20111 1 stop_ save_