################################### # 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 17228 _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 3 '2D 1H-1H NOESY' . . . 17228 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 2 $SPARKY . . 17228 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.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 2 2 GLY H H 1 8.523 0.000 . 1 . . . . . 2 G H . 17228 1 2 . 1 1 2 2 GLY HA2 H 1 3.442 0.005 . 2 . . . . . 2 G HA2 . 17228 1 3 . 1 1 2 2 GLY HA3 H 1 3.782 0.003 . 2 . . . . . 2 G HA3 . 17228 1 4 . 1 1 3 3 CYS H H 1 8.123 0.002 . 1 . . . . . 3 C H . 17228 1 5 . 1 1 3 3 CYS HA H 1 3.978 0.005 . 1 . . . . . 3 C HA . 17228 1 6 . 1 1 3 3 CYS HB2 H 1 2.039 0.003 . 2 . . . . . 3 C HB2 . 17228 1 7 . 1 1 3 3 CYS HB3 H 1 2.838 0.004 . 2 . . . . . 3 C HB3 . 17228 1 8 . 1 1 4 4 TRP H H 1 8.466 0.003 . 1 . . . . . 4 W H . 17228 1 9 . 1 1 4 4 TRP HA H 1 4.396 0.001 . 1 . . . . . 4 W HA . 17228 1 10 . 1 1 4 4 TRP HB2 H 1 3.343 0.005 . 2 . . . . . 4 W HB2 . 17228 1 11 . 1 1 4 4 TRP HB3 H 1 3.433 0.004 . 2 . . . . . 4 W HB3 . 17228 1 12 . 1 1 4 4 TRP HD1 H 1 7.314 0.003 . 1 . . . . . 4 W HD1 . 17228 1 13 . 1 1 4 4 TRP HE1 H 1 10.069 0.002 . 1 . . . . . 4 W HE1 . 17228 1 14 . 1 1 4 4 TRP HE3 H 1 7.573 0.002 . 1 . . . . . 4 W HE3 . 17228 1 15 . 1 1 4 4 TRP HH2 H 1 7.202 0.003 . 1 . . . . . 4 W HH2 . 17228 1 16 . 1 1 4 4 TRP HZ2 H 1 7.467 0.004 . 1 . . . . . 4 W HZ2 . 17228 1 17 . 1 1 4 4 TRP HZ3 H 1 7.109 0.003 . 1 . . . . . 4 W HZ3 . 17228 1 18 . 1 1 5 5 LYS H H 1 9.249 0.003 . 1 . . . . . 5 K H . 17228 1 19 . 1 1 5 5 LYS HA H 1 4.141 0.005 . 1 . . . . . 5 K HA . 17228 1 20 . 1 1 5 5 LYS HB2 H 1 2.123 0.005 . 2 . . . . . 5 K QB . 17228 1 21 . 1 1 5 5 LYS HB3 H 1 2.123 0.005 . 2 . . . . . 5 K QB . 17228 1 22 . 1 1 5 5 LYS HD2 H 1 1.666 0.003 . 2 . . . . . 5 K QD . 17228 1 23 . 1 1 5 5 LYS HD3 H 1 1.666 0.003 . 2 . . . . . 5 K QD . 17228 1 24 . 1 1 5 5 LYS HE2 H 1 2.882 0.001 . 2 . . . . . 5 K QE . 17228 1 25 . 1 1 5 5 LYS HE3 H 1 2.882 0.001 . 2 . . . . . 5 K QE . 17228 1 26 . 1 1 5 5 LYS HG2 H 1 1.224 0.005 . 2 . . . . . 5 K QG . 17228 1 27 . 1 1 5 5 LYS HG3 H 1 1.224 0.005 . 2 . . . . . 5 K QG . 17228 1 28 . 1 1 5 5 LYS HZ1 H 1 8.123 0.002 . 1 . . . . . 5 K HZ . 17228 1 29 . 1 1 5 5 LYS HZ2 H 1 8.123 0.002 . 1 . . . . . 5 K HZ . 17228 1 30 . 1 1 5 5 LYS HZ3 H 1 8.123 0.002 . 1 . . . . . 5 K HZ . 17228 1 31 . 1 1 6 6 CYS H H 1 8.417 0.003 . 1 . . . . . 6 C H . 17228 1 32 . 1 1 6 6 CYS HA H 1 4.894 0.002 . 1 . . . . . 6 C HA . 17228 1 33 . 1 1 6 6 CYS HB2 H 1 2.473 0.004 . 2 . . . . . 6 C HB2 . 17228 1 34 . 1 1 6 6 CYS HB3 H 1 3.182 0.004 . 2 . . . . . 6 C HB3 . 17228 1 35 . 1 1 7 7 GLY H H 1 8.124 0.001 . 1 . . . . . 7 G H . 17228 1 36 . 1 1 7 7 GLY HA2 H 1 3.797 0.004 . 2 . . . . . 7 G HA2 . 17228 1 37 . 1 1 7 7 GLY HA3 H 1 4.082 0.005 . 2 . . . . . 7 G HA3 . 17228 1 38 . 1 1 8 8 LYS H H 1 8.381 0.003 . 1 . . . . . 8 K H . 17228 1 39 . 1 1 8 8 LYS HA H 1 4.348 0.003 . 1 . . . . . 8 K HA . 17228 1 40 . 1 1 8 8 LYS HB2 H 1 1.819 0.003 . 2 . . . . . 8 K HB2 . 17228 1 41 . 1 1 8 8 LYS HB3 H 1 1.696 0.003 . 2 . . . . . 8 K HB3 . 17228 1 42 . 1 1 8 8 LYS HD2 H 1 1.568 0.006 . 2 . . . . . 8 K QD . 17228 1 43 . 1 1 8 8 LYS HD3 H 1 1.568 0.006 . 2 . . . . . 8 K QD . 17228 1 44 . 1 1 8 8 LYS HE2 H 1 2.974 0.007 . 2 . . . . . 8 K QE . 17228 1 45 . 1 1 8 8 LYS HE3 H 1 2.974 0.007 . 2 . . . . . 8 K QE . 17228 1 46 . 1 1 8 8 LYS HG2 H 1 1.407 0.002 . 2 . . . . . 8 K QG . 17228 1 47 . 1 1 8 8 LYS HG3 H 1 1.407 0.002 . 2 . . . . . 8 K QG . 17228 1 48 . 1 1 8 8 LYS HZ1 H 1 7.463 0.002 . 1 . . . . . 8 K HZ . 17228 1 49 . 1 1 8 8 LYS HZ2 H 1 7.463 0.002 . 1 . . . . . 8 K HZ . 17228 1 50 . 1 1 8 8 LYS HZ3 H 1 7.463 0.002 . 1 . . . . . 8 K HZ . 17228 1 51 . 1 1 9 9 GLU H H 1 8.409 0.003 . 1 . . . . . 9 E H . 17228 1 52 . 1 1 9 9 GLU HA H 1 4.177 0.004 . 1 . . . . . 9 E HA . 17228 1 53 . 1 1 9 9 GLU HB2 H 1 1.807 0.003 . 2 . . . . . 9 E HB2 . 17228 1 54 . 1 1 9 9 GLU HB3 H 1 1.954 0.005 . 2 . . . . . 9 E HB3 . 17228 1 55 . 1 1 9 9 GLU HG2 H 1 2.124 0.004 . 2 . . . . . 9 E HG2 . 17228 1 56 . 1 1 9 9 GLU HG3 H 1 2.232 0.005 . 2 . . . . . 9 E HG3 . 17228 1 57 . 1 1 10 10 GLY H H 1 8.534 0.003 . 1 . . . . . 10 G H . 17228 1 58 . 1 1 10 10 GLY HA2 H 1 3.662 0.001 . 2 . . . . . 10 G HA2 . 17228 1 59 . 1 1 10 10 GLY HA3 H 1 4.322 0.004 . 2 . . . . . 10 G HA3 . 17228 1 60 . 1 1 11 11 HIS H H 1 7.131 0.003 . 1 . . . . . 11 H H . 17228 1 61 . 1 1 11 11 HIS HA H 1 4.771 0.003 . 1 . . . . . 11 H HA . 17228 1 62 . 1 1 11 11 HIS HB2 H 1 3.166 0.002 . 2 . . . . . 11 H QB . 17228 1 63 . 1 1 11 11 HIS HB3 H 1 3.166 0.002 . 2 . . . . . 11 H QB . 17228 1 64 . 1 1 11 11 HIS HD2 H 1 6.820 0.003 . 1 . . . . . 11 H HD2 . 17228 1 65 . 1 1 11 11 HIS HE1 H 1 7.461 0.002 . 1 . . . . . 11 H HE1 . 17228 1 66 . 1 1 12 12 GLN H H 1 8.885 0.003 . 1 . . . . . 12 Q H . 17228 1 67 . 1 1 12 12 GLN HA H 1 4.590 0.005 . 1 . . . . . 12 Q HA . 17228 1 68 . 1 1 12 12 GLN HB2 H 1 1.909 0.003 . 2 . . . . . 12 Q QB . 17228 1 69 . 1 1 12 12 GLN HB3 H 1 1.909 0.003 . 2 . . . . . 12 Q QB . 17228 1 70 . 1 1 12 12 GLN HE21 H 1 7.552 0.001 . 2 . . . . . 12 Q HE21 . 17228 1 71 . 1 1 12 12 GLN HE22 H 1 6.775 0.001 . 2 . . . . . 12 Q HE22 . 17228 1 72 . 1 1 12 12 GLN HG2 H 1 2.275 0.008 . 2 . . . . . 12 Q HG2 . 17228 1 73 . 1 1 12 12 GLN HG3 H 1 2.337 0.002 . 2 . . . . . 12 Q HG3 . 17228 1 74 . 1 1 13 13 MET H H 1 8.831 0.002 . 1 . . . . . 13 M H . 17228 1 75 . 1 1 13 13 MET HA H 1 4.765 0.002 . 1 . . . . . 13 M HA . 17228 1 76 . 1 1 13 13 MET HB2 H 1 2.066 0.003 . 2 . . . . . 13 M HB2 . 17228 1 77 . 1 1 13 13 MET HB3 H 1 2.139 0.003 . 2 . . . . . 13 M HB3 . 17228 1 78 . 1 1 13 13 MET HG2 H 1 2.216 0.002 . 2 . . . . . 13 M HG2 . 17228 1 79 . 1 1 13 13 MET HG3 H 1 2.502 0.005 . 2 . . . . . 13 M HG3 . 17228 1 80 . 1 1 14 14 LYS H H 1 8.508 0.003 . 1 . . . . . 14 K H . 17228 1 81 . 1 1 14 14 LYS HA H 1 4.102 0.002 . 1 . . . . . 14 K HA . 17228 1 82 . 1 1 14 14 LYS HB2 H 1 1.702 0.006 . 2 . . . . . 14 K HB2 . 17228 1 83 . 1 1 14 14 LYS HB3 H 1 1.837 0.001 . 2 . . . . . 14 K HB3 . 17228 1 84 . 1 1 14 14 LYS HD2 H 1 1.589 0.001 . 2 . . . . . 14 K QD . 17228 1 85 . 1 1 14 14 LYS HD3 H 1 1.589 0.001 . 2 . . . . . 14 K QD . 17228 1 86 . 1 1 14 14 LYS HE2 H 1 2.960 0.005 . 2 . . . . . 14 K QE . 17228 1 87 . 1 1 14 14 LYS HE3 H 1 2.960 0.005 . 2 . . . . . 14 K QE . 17228 1 88 . 1 1 14 14 LYS HG2 H 1 1.213 0.003 . 2 . . . . . 14 K HG2 . 17228 1 89 . 1 1 14 14 LYS HG3 H 1 1.299 0.006 . 2 . . . . . 14 K HG3 . 17228 1 90 . 1 1 15 15 ASP H H 1 7.854 0.002 . 1 . . . . . 15 D H . 17228 1 91 . 1 1 15 15 ASP HA H 1 4.840 0.001 . 1 . . . . . 15 D HA . 17228 1 92 . 1 1 15 15 ASP HB2 H 1 2.502 0.004 . 2 . . . . . 15 D HB2 . 17228 1 93 . 1 1 15 15 ASP HB3 H 1 2.921 0.006 . 2 . . . . . 15 D HB3 . 17228 1 94 . 1 1 16 16 CYS H H 1 7.606 0.003 . 1 . . . . . 16 C H . 17228 1 95 . 1 1 16 16 CYS HA H 1 3.624 0.003 . 1 . . . . . 16 C HA . 17228 1 96 . 1 1 16 16 CYS HB2 H 1 2.844 0.003 . 2 . . . . . 16 C HB2 . 17228 1 97 . 1 1 16 16 CYS HB3 H 1 3.244 0.005 . 2 . . . . . 16 C HB3 . 17228 1 98 . 1 1 17 17 THR H H 1 8.067 0.003 . 1 . . . . . 17 T H . 17228 1 99 . 1 1 17 17 THR HA H 1 4.331 0.003 . 1 . . . . . 17 T HA . 17228 1 100 . 1 1 17 17 THR HB H 1 4.370 0.004 . 1 . . . . . 17 T HB . 17228 1 101 . 1 1 17 17 THR HG21 H 1 1.069 0.004 . 1 . . . . . 17 T QG2 . 17228 1 102 . 1 1 17 17 THR HG22 H 1 1.069 0.004 . 1 . . . . . 17 T QG2 . 17228 1 103 . 1 1 17 17 THR HG23 H 1 1.069 0.004 . 1 . . . . . 17 T QG2 . 17228 1 104 . 1 1 18 18 GLU H H 1 8.667 0.002 . 1 . . . . . 18 E H . 17228 1 105 . 1 1 18 18 GLU HA H 1 4.188 0.003 . 1 . . . . . 18 E HA . 17228 1 106 . 1 1 18 18 GLU HB2 H 1 1.915 0.003 . 2 . . . . . 18 E HB2 . 17228 1 107 . 1 1 18 18 GLU HB3 H 1 2.043 0.003 . 2 . . . . . 18 E HB3 . 17228 1 108 . 1 1 18 18 GLU HG2 H 1 2.222 0.006 . 2 . . . . . 18 E HG2 . 17228 1 109 . 1 1 18 18 GLU HG3 H 1 2.373 0.004 . 2 . . . . . 18 E HG3 . 17228 1 110 . 1 1 19 19 ARG H H 1 7.909 0.003 . 1 . . . . . 19 R H . 17228 1 111 . 1 1 19 19 ARG HA H 1 4.061 0.002 . 1 . . . . . 19 R HA . 17228 1 112 . 1 1 19 19 ARG HB2 H 1 1.635 0.003 . 2 . . . . . 19 R HB2 . 17228 1 113 . 1 1 19 19 ARG HB3 H 1 1.766 0.003 . 2 . . . . . 19 R HB3 . 17228 1 114 . 1 1 19 19 ARG HD2 H 1 3.124 0.004 . 2 . . . . . 19 R QD . 17228 1 115 . 1 1 19 19 ARG HD3 H 1 3.124 0.004 . 2 . . . . . 19 R QD . 17228 1 116 . 1 1 19 19 ARG HE H 1 7.100 0.003 . 1 . . . . . 19 R HE . 17228 1 117 . 1 1 19 19 ARG HG2 H 1 1.521 0.003 . 2 . . . . . 19 R QG . 17228 1 118 . 1 1 19 19 ARG HG3 H 1 1.521 0.003 . 2 . . . . . 19 R QG . 17228 1 stop_ save_