################################### # 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 20105 _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 DQF-COSY' . . . 20105 1 2 '2D 1H-1H TOCSY' . . . 20105 1 3 '2D 1H-1H NOESY' . . . 20105 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 8.673 0.005 . 1 . . . . 1 G H . 20105 1 2 . 1 1 1 1 GLY HA2 H 1 3.329 0.005 . 2 . . . . 1 G HA2 . 20105 1 3 . 1 1 1 1 GLY HA3 H 1 4.366 0.003 . 2 . . . . 1 G HA3 . 20105 1 4 . 1 1 2 2 LEU H H 1 9.004 0.002 . 1 . . . . 2 L H . 20105 1 5 . 1 1 2 2 LEU HA H 1 4.868 0.003 . 1 . . . . 2 L HA . 20105 1 6 . 1 1 2 2 LEU HB3 H 1 1.951 0.003 . 2 . . . . 2 L HB3 . 20105 1 7 . 1 1 2 2 LEU HD11 H 1 0.984 0.003 . 2 . . . . 2 L QD1 . 20105 1 8 . 1 1 2 2 LEU HD12 H 1 0.984 0.003 . 2 . . . . 2 L QD1 . 20105 1 9 . 1 1 2 2 LEU HD13 H 1 0.984 0.003 . 2 . . . . 2 L QD1 . 20105 1 10 . 1 1 2 2 LEU HD21 H 1 0.861 0.010 . 2 . . . . 2 L QD2 . 20105 1 11 . 1 1 2 2 LEU HD22 H 1 0.861 0.010 . 2 . . . . 2 L QD2 . 20105 1 12 . 1 1 2 2 LEU HD23 H 1 0.861 0.010 . 2 . . . . 2 L QD2 . 20105 1 13 . 1 1 2 2 LEU HG H 1 1.812 0.002 . 1 . . . . 2 L HG . 20105 1 14 . 1 1 3 3 PRO HA H 1 4.059 0.004 . 1 . . . . 3 P HA . 20105 1 15 . 1 1 3 3 PRO HB2 H 1 1.480 0.002 . 2 . . . . 3 P HB2 . 20105 1 16 . 1 1 3 3 PRO HB3 H 1 1.848 0.002 . 2 . . . . 3 P HB3 . 20105 1 17 . 1 1 3 3 PRO HD2 H 1 3.525 0.002 . 2 . . . . 3 P HD2 . 20105 1 18 . 1 1 3 3 PRO HD3 H 1 3.319 0.002 . 2 . . . . 3 P HD3 . 20105 1 19 . 1 1 3 3 PRO HG2 H 1 1.693 0.004 . 2 . . . . 3 P HG2 . 20105 1 20 . 1 1 3 3 PRO HG3 H 1 1.762 0.005 . 2 . . . . 3 P HG3 . 20105 1 21 . 1 1 4 4 TRP H H 1 6.163 0.002 . 1 . . . . 4 W H . 20105 1 22 . 1 1 4 4 TRP HA H 1 4.900 0.001 . 1 . . . . 4 W HA . 20105 1 23 . 1 1 4 4 TRP HB2 H 1 3.030 0.012 . 2 . . . . 4 W HB2 . 20105 1 24 . 1 1 4 4 TRP HB3 H 1 2.975 0.008 . 2 . . . . 4 W HB3 . 20105 1 25 . 1 1 4 4 TRP HD1 H 1 7.034 0.002 . 1 . . . . 4 W HD1 . 20105 1 26 . 1 1 4 4 TRP HE1 H 1 10.798 0.003 . 1 . . . . 4 W HE1 . 20105 1 27 . 1 1 4 4 TRP HE3 H 1 7.541 0.001 . 1 . . . . 4 W HE3 . 20105 1 28 . 1 1 4 4 TRP HZ2 H 1 7.319 0.000 . 1 . . . . 4 W HZ2 . 20105 1 29 . 1 1 5 5 GLY H H 1 8.655 0.001 . 1 . . . . 5 G H . 20105 1 30 . 1 1 5 5 GLY HA2 H 1 3.308 0.008 . 2 . . . . 5 G HA2 . 20105 1 31 . 1 1 5 5 GLY HA3 H 1 3.905 0.004 . 2 . . . . 5 G HA3 . 20105 1 32 . 1 1 6 6 CYS H H 1 7.212 0.002 . 1 . . . . 6 C H . 20105 1 33 . 1 1 6 6 CYS HA H 1 4.864 0.003 . 1 . . . . 6 C HA . 20105 1 34 . 1 1 6 6 CYS HB2 H 1 2.226 0.002 . 2 . . . . 6 C HB2 . 20105 1 35 . 1 1 6 6 CYS HB3 H 1 3.331 0.001 . 2 . . . . 6 C HB3 . 20105 1 36 . 1 1 7 7 PRO HA H 1 4.691 0.001 . 1 . . . . 7 P HA . 20105 1 37 . 1 1 7 7 PRO HB2 H 1 1.819 0.000 . 2 . . . . 7 P HB2 . 20105 1 38 . 1 1 7 7 PRO HB3 H 1 2.148 0.001 . 2 . . . . 7 P HB3 . 20105 1 39 . 1 1 7 7 PRO HG3 H 1 1.886 0.002 . 2 . . . . 7 P HG3 . 20105 1 40 . 1 1 8 8 SER H H 1 6.082 0.002 . 1 . . . . 8 S H . 20105 1 41 . 1 1 8 8 SER HA H 1 5.393 0.003 . 1 . . . . 8 S HA . 20105 1 42 . 1 1 8 8 SER HB2 H 1 3.850 0.002 . 2 . . . . 8 S HB2 . 20105 1 43 . 1 1 8 8 SER HB3 H 1 3.475 0.001 . 2 . . . . 8 S HB3 . 20105 1 44 . 1 1 9 9 ASP H H 1 7.700 0.001 . 1 . . . . 9 D H . 20105 1 45 . 1 1 9 9 ASP HA H 1 4.732 0.008 . 1 . . . . 9 D HA . 20105 1 46 . 1 1 9 9 ASP HB2 H 1 3.533 0.003 . 2 . . . . 9 D HB2 . 20105 1 47 . 1 1 9 9 ASP HB3 H 1 2.514 0.002 . 2 . . . . 9 D HB3 . 20105 1 48 . 1 1 10 10 ILE H H 1 8.221 0.002 . 1 . . . . 10 I H . 20105 1 49 . 1 1 10 10 ILE HA H 1 3.678 0.001 . 1 . . . . 10 I HA . 20105 1 50 . 1 1 10 10 ILE HB H 1 1.845 0.003 . 1 . . . . 10 I HB . 20105 1 51 . 1 1 10 10 ILE HD11 H 1 0.889 0.005 . 2 . . . . 10 I QD1 . 20105 1 52 . 1 1 10 10 ILE HD12 H 1 0.889 0.005 . 2 . . . . 10 I QD1 . 20105 1 53 . 1 1 10 10 ILE HD13 H 1 0.889 0.005 . 2 . . . . 10 I QD1 . 20105 1 54 . 1 1 10 10 ILE HG12 H 1 1.176 0.003 . 2 . . . . 10 I HG12 . 20105 1 55 . 1 1 10 10 ILE HG13 H 1 1.716 0.012 . 2 . . . . 10 I HG13 . 20105 1 56 . 1 1 10 10 ILE HG21 H 1 0.803 0.002 . 2 . . . . 10 I QG2 . 20105 1 57 . 1 1 10 10 ILE HG22 H 1 0.803 0.002 . 2 . . . . 10 I QG2 . 20105 1 58 . 1 1 10 10 ILE HG23 H 1 0.803 0.002 . 2 . . . . 10 I QG2 . 20105 1 59 . 1 1 11 11 PRO HA H 1 4.280 0.001 . 1 . . . . 11 P HA . 20105 1 60 . 1 1 11 11 PRO HB2 H 1 1.630 0.003 . 2 . . . . 11 P HB2 . 20105 1 61 . 1 1 11 11 PRO HB3 H 1 2.138 0.000 . 2 . . . . 11 P HB3 . 20105 1 62 . 1 1 11 11 PRO HD2 H 1 3.121 0.002 . 2 . . . . 11 P HD2 . 20105 1 63 . 1 1 11 11 PRO HD3 H 1 3.681 0.001 . 2 . . . . 11 P HD3 . 20105 1 64 . 1 1 12 12 GLY H H 1 7.504 0.003 . 1 . . . . 12 G H . 20105 1 65 . 1 1 12 12 GLY HA2 H 1 3.345 0.002 . 2 . . . . 12 G HA2 . 20105 1 66 . 1 1 12 12 GLY HA3 H 1 4.054 0.003 . 2 . . . . 12 G HA3 . 20105 1 67 . 1 1 13 13 TRP H H 1 7.816 0.003 . 1 . . . . 13 W H . 20105 1 68 . 1 1 13 13 TRP HA H 1 4.653 0.003 . 1 . . . . 13 W HA . 20105 1 69 . 1 1 13 13 TRP HB2 H 1 2.545 0.003 . 2 . . . . 13 W HB2 . 20105 1 70 . 1 1 13 13 TRP HB3 H 1 3.242 0.001 . 2 . . . . 13 W HB3 . 20105 1 71 . 1 1 13 13 TRP HD1 H 1 6.898 0.014 . 1 . . . . 13 W HD1 . 20105 1 72 . 1 1 13 13 TRP HE1 H 1 10.689 0.002 . 1 . . . . 13 W HE1 . 20105 1 73 . 1 1 13 13 TRP HE3 H 1 7.092 0.001 . 1 . . . . 13 W HE3 . 20105 1 74 . 1 1 13 13 TRP HZ2 H 1 7.255 0.001 . 1 . . . . 13 W HZ2 . 20105 1 75 . 1 1 14 14 ASN H H 1 8.593 0.002 . 1 . . . . 14 N H . 20105 1 76 . 1 1 14 14 ASN HA H 1 5.086 0.004 . 1 . . . . 14 N HA . 20105 1 77 . 1 1 14 14 ASN HB2 H 1 1.567 0.002 . 2 . . . . 14 N HB2 . 20105 1 78 . 1 1 14 14 ASN HB3 H 1 1.912 0.005 . 2 . . . . 14 N HB3 . 20105 1 79 . 1 1 15 15 THR H H 1 8.874 0.013 . 1 . . . . 15 T H . 20105 1 80 . 1 1 15 15 THR HA H 1 5.044 0.006 . 1 . . . . 15 T HA . 20105 1 81 . 1 1 15 15 THR HG21 H 1 1.128 0.025 . 2 . . . . 15 T QG2 . 20105 1 82 . 1 1 15 15 THR HG22 H 1 1.128 0.025 . 2 . . . . 15 T QG2 . 20105 1 83 . 1 1 15 15 THR HG23 H 1 1.128 0.025 . 2 . . . . 15 T QG2 . 20105 1 84 . 1 1 16 16 PRO HA H 1 4.417 0.002 . 1 . . . . 16 P HA . 20105 1 85 . 1 1 16 16 PRO HB2 H 1 1.436 0.001 . 2 . . . . 16 P HB2 . 20105 1 86 . 1 1 16 16 PRO HB3 H 1 2.114 0.002 . 2 . . . . 16 P HB3 . 20105 1 87 . 1 1 16 16 PRO HD2 H 1 3.885 0.002 . 2 . . . . 16 P HD2 . 20105 1 88 . 1 1 16 16 PRO HD3 H 1 3.621 0.015 . 2 . . . . 16 P HD3 . 20105 1 89 . 1 1 16 16 PRO HG2 H 1 1.568 0.002 . 2 . . . . 16 P HG2 . 20105 1 90 . 1 1 16 16 PRO HG3 H 1 1.694 0.003 . 2 . . . . 16 P HG3 . 20105 1 91 . 1 1 17 17 TRP H H 1 7.861 0.002 . 1 . . . . 17 W H . 20105 1 92 . 1 1 17 17 TRP HA H 1 4.217 0.004 . 1 . . . . 17 W HA . 20105 1 93 . 1 1 17 17 TRP HB2 H 1 2.964 0.004 . 2 . . . . 17 W HB2 . 20105 1 94 . 1 1 17 17 TRP HB3 H 1 3.371 0.002 . 2 . . . . 17 W HB3 . 20105 1 95 . 1 1 17 17 TRP HD1 H 1 7.208 0.004 . 1 . . . . 17 W HD1 . 20105 1 96 . 1 1 17 17 TRP HE1 H 1 10.897 0.003 . 1 . . . . 17 W HE1 . 20105 1 97 . 1 1 17 17 TRP HE3 H 1 7.568 0.007 . 1 . . . . 17 W HE3 . 20105 1 98 . 1 1 17 17 TRP HZ2 H 1 7.375 0.002 . 1 . . . . 17 W HZ2 . 20105 1 99 . 1 1 17 17 TRP HZ3 H 1 7.005 0.005 . 1 . . . . 17 W HZ3 . 20105 1 100 . 1 1 18 18 ALA H H 1 7.214 0.004 . 1 . . . . 18 A H . 20105 1 101 . 1 1 18 18 ALA HA H 1 4.316 0.003 . 1 . . . . 18 A HA . 20105 1 102 . 1 1 18 18 ALA HB1 H 1 1.262 0.002 . 2 . . . . 18 A QB . 20105 1 103 . 1 1 18 18 ALA HB2 H 1 1.262 0.002 . 2 . . . . 18 A QB . 20105 1 104 . 1 1 18 18 ALA HB3 H 1 1.262 0.002 . 2 . . . . 18 A QB . 20105 1 105 . 1 1 19 19 CYS H H 1 7.079 0.001 . 1 . . . . 19 C H . 20105 1 106 . 1 1 19 19 CYS HA H 1 4.490 0.002 . 1 . . . . 19 C HA . 20105 1 107 . 1 1 19 19 CYS HB2 H 1 2.796 0.002 . 2 . . . . 19 C HB2 . 20105 1 108 . 1 1 19 19 CYS HB3 H 1 3.120 0.003 . 2 . . . . 19 C HB3 . 20105 1 stop_ save_