################################### # 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 21009 _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 _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-1H TOCSY' . . . 21009 1 2 '2D 1H-13C HSQC' . . . 21009 1 3 '2D 1H-1H NOESY' . . . 21009 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 ACE C C 13 24.123 0.05 . 1 . . . . 1 ACE C . 21009 1 2 . 1 1 1 1 ACE H1 H 1 2.032 0.01 . 1 . . . . 1 ACE H1 . 21009 1 3 . 1 1 1 1 ACE H2 H 1 2.032 0.01 . 1 . . . . 1 ACE H2 . 21009 1 4 . 1 1 1 1 ACE H3 H 1 2.032 0.01 . 1 . . . . 1 ACE H3 . 21009 1 5 . 1 1 2 2 CYS H H 1 8.514 0.01 . 1 . . . . 2 CYS H . 21009 1 6 . 1 1 2 2 CYS HA H 1 4.628 0.01 . 1 . . . . 2 CYS HA . 21009 1 7 . 1 1 2 2 CYS HB2 H 1 2.977 0.01 . 2 . . . . 2 CYS QB . 21009 1 8 . 1 1 2 2 CYS HB3 H 1 2.977 0.01 . 2 . . . . 2 CYS QB . 21009 1 9 . 1 1 2 2 CYS CA C 13 55.327 0.05 . 1 . . . . 2 CYS CA . 21009 1 10 . 1 1 2 2 CYS CB C 13 41.792 0.05 . 1 . . . . 2 CYS CB . 21009 1 11 . 1 1 3 3 SER H H 1 8.658 0.01 . 1 . . . . 3 SER H . 21009 1 12 . 1 1 3 3 SER HA H 1 4.521 0.01 . 1 . . . . 3 SER HA . 21009 1 13 . 1 1 3 3 SER HB2 H 1 3.780 0.01 . 2 . . . . 3 SER QB . 21009 1 14 . 1 1 3 3 SER HB3 H 1 3.780 0.01 . 2 . . . . 3 SER QB . 21009 1 15 . 1 1 3 3 SER CA C 13 57.836 0.05 . 1 . . . . 3 SER CA . 21009 1 16 . 1 1 3 3 SER CB C 13 63.599 0.05 . 1 . . . . 3 SER CB . 21009 1 17 . 1 1 4 4 TRP H H 1 8.276 0.01 . 1 . . . . 4 TRP H . 21009 1 18 . 1 1 4 4 TRP HA H 1 4.719 0.01 . 1 . . . . 4 TRP HA . 21009 1 19 . 1 1 4 4 TRP HB2 H 1 3.229 0.01 . 2 . . . . 4 TRP QB . 21009 1 20 . 1 1 4 4 TRP HB3 H 1 3.229 0.01 . 2 . . . . 4 TRP QB . 21009 1 21 . 1 1 4 4 TRP HD1 H 1 7.232 0.01 . 1 . . . . 4 TRP HD1 . 21009 1 22 . 1 1 4 4 TRP HE1 H 1 10.206 0.01 . 1 . . . . 4 TRP HE1 . 21009 1 23 . 1 1 4 4 TRP HE3 H 1 7.522 0.01 . 1 . . . . 4 TRP HE3 . 21009 1 24 . 1 1 4 4 TRP HZ2 H 1 7.463 0.01 . 1 . . . . 4 TRP HZ2 . 21009 1 25 . 1 1 4 4 TRP HZ3 H 1 7.091 0.01 . 1 . . . . 4 TRP HZ3 . 21009 1 26 . 1 1 4 4 TRP HH2 H 1 7.207 0.01 . 1 . . . . 4 TRP HH2 . 21009 1 27 . 1 1 4 4 TRP CA C 13 57.222 0.05 . 1 . . . . 4 TRP CA . 21009 1 28 . 1 1 4 4 TRP CB C 13 29.325 0.05 . 1 . . . . 4 TRP CB . 21009 1 29 . 1 1 4 4 TRP CD1 C 13 127.046 0.05 . 1 . . . . 4 TRP CD1 . 21009 1 30 . 1 1 4 4 TRP CE3 C 13 120.504 0.05 . 1 . . . . 4 TRP CE3 . 21009 1 31 . 1 1 4 4 TRP CZ2 C 13 114.325 0.05 . 1 . . . . 4 TRP CZ2 . 21009 1 32 . 1 1 4 4 TRP CZ3 C 13 121.775 0.05 . 1 . . . . 4 TRP CZ3 . 21009 1 33 . 1 1 4 4 TRP CH2 C 13 124.404 0.05 . 1 . . . . 4 TRP CH2 . 21009 1 34 . 1 1 5 5 ARG H H 1 8.411 0.01 . 1 . . . . 5 ARG H . 21009 1 35 . 1 1 5 5 ARG HA H 1 4.280 0.01 . 1 . . . . 5 ARG HA . 21009 1 36 . 1 1 5 5 ARG HB2 H 1 1.778 0.01 . 2 . . . . 5 ARG HB2 . 21009 1 37 . 1 1 5 5 ARG HB3 H 1 1.591 0.01 . 2 . . . . 5 ARG HB3 . 21009 1 38 . 1 1 5 5 ARG HG2 H 1 1.332 0.01 . 2 . . . . 5 ARG QG . 21009 1 39 . 1 1 5 5 ARG HG3 H 1 1.332 0.01 . 2 . . . . 5 ARG QG . 21009 1 40 . 1 1 5 5 ARG HD2 H 1 3.063 0.01 . 2 . . . . 5 ARG QD . 21009 1 41 . 1 1 5 5 ARG HD3 H 1 3.063 0.01 . 2 . . . . 5 ARG QD . 21009 1 42 . 1 1 5 5 ARG HE H 1 7.162 0.01 . 1 . . . . 5 ARG HE . 21009 1 43 . 1 1 5 5 ARG CA C 13 55.685 0.05 . 1 . . . . 5 ARG CA . 21009 1 44 . 1 1 5 5 ARG CB C 13 30.457 0.05 . 1 . . . . 5 ARG CB . 21009 1 45 . 1 1 5 5 ARG CG C 13 26.454 0.05 . 1 . . . . 5 ARG CG . 21009 1 46 . 1 1 6 6 GLY H H 1 8.124 0.01 . 1 . . . . 6 GLY H . 21009 1 47 . 1 1 6 6 GLY HA2 H 1 4.045 0.01 . 2 . . . . 6 GLY HA2 . 21009 1 48 . 1 1 6 6 GLY HA3 H 1 3.800 0.01 . 2 . . . . 6 GLY HA3 . 21009 1 49 . 1 1 6 6 GLY CA C 13 44.976 0.05 . 1 . . . . 6 GLY CA . 21009 1 50 . 1 1 7 7 LEU H H 1 8.275 0.01 . 1 . . . . 7 LEU H . 21009 1 51 . 1 1 7 7 LEU HA H 1 4.345 0.01 . 1 . . . . 7 LEU HA . 21009 1 52 . 1 1 7 7 LEU HB2 H 1 1.682 0.01 . 2 . . . . 7 LEU HB2 . 21009 1 53 . 1 1 7 7 LEU HB3 H 1 1.617 0.01 . 2 . . . . 7 LEU HB3 . 21009 1 54 . 1 1 7 7 LEU HG H 1 1.624 0.01 . 1 . . . . 7 LEU HG . 21009 1 55 . 1 1 7 7 LEU HD11 H 1 0.923 0.01 . 2 . . . . 7 LEU MD1 . 21009 1 56 . 1 1 7 7 LEU HD12 H 1 0.923 0.01 . 2 . . . . 7 LEU MD1 . 21009 1 57 . 1 1 7 7 LEU HD13 H 1 0.923 0.01 . 2 . . . . 7 LEU MD1 . 21009 1 58 . 1 1 7 7 LEU HD21 H 1 0.872 0.01 . 2 . . . . 7 LEU MD2 . 21009 1 59 . 1 1 7 7 LEU HD22 H 1 0.872 0.01 . 2 . . . . 7 LEU MD2 . 21009 1 60 . 1 1 7 7 LEU HD23 H 1 0.872 0.01 . 2 . . . . 7 LEU MD2 . 21009 1 61 . 1 1 7 7 LEU CA C 13 55.078 0.05 . 1 . . . . 7 LEU CA . 21009 1 62 . 1 1 7 7 LEU CB C 13 42.151 0.05 . 1 . . . . 7 LEU CB . 21009 1 63 . 1 1 7 7 LEU CG C 13 26.661 0.05 . 1 . . . . 7 LEU CG . 21009 1 64 . 1 1 7 7 LEU CD1 C 13 24.679 0.05 . 2 . . . . 7 LEU CD1 . 21009 1 65 . 1 1 7 7 LEU CD2 C 13 22.892 0.05 . 2 . . . . 7 LEU CD2 . 21009 1 66 . 1 1 8 8 GLU H H 1 8.685 0.01 . 1 . . . . 8 GLU H . 21009 1 67 . 1 1 8 8 GLU HA H 1 4.141 0.01 . 1 . . . . 8 GLU HA . 21009 1 68 . 1 1 8 8 GLU HB2 H 1 1.966 0.01 . 2 . . . . 8 GLU QB . 21009 1 69 . 1 1 8 8 GLU HB3 H 1 1.966 0.01 . 2 . . . . 8 GLU QB . 21009 1 70 . 1 1 8 8 GLU HG2 H 1 2.243 0.01 . 2 . . . . 8 GLU QG . 21009 1 71 . 1 1 8 8 GLU HG3 H 1 2.243 0.01 . 2 . . . . 8 GLU QG . 21009 1 72 . 1 1 8 8 GLU CA C 13 56.984 0.05 . 1 . . . . 8 GLU CA . 21009 1 73 . 1 1 8 8 GLU CB C 13 29.259 0.05 . 1 . . . . 8 GLU CB . 21009 1 74 . 1 1 8 8 GLU CG C 13 35.847 0.05 . 1 . . . . 8 GLU CG . 21009 1 75 . 1 1 9 9 ASN H H 1 8.439 0.01 . 1 . . . . 9 ASN H . 21009 1 76 . 1 1 9 9 ASN HA H 1 4.518 0.01 . 1 . . . . 9 ASN HA . 21009 1 77 . 1 1 9 9 ASN HB2 H 1 2.768 0.01 . 2 . . . . 9 ASN QB . 21009 1 78 . 1 1 9 9 ASN HB3 H 1 2.768 0.01 . 2 . . . . 9 ASN QB . 21009 1 79 . 1 1 9 9 ASN CA C 13 53.448 0.05 . 1 . . . . 9 ASN CA . 21009 1 80 . 1 1 9 9 ASN CB C 13 37.927 0.05 . 1 . . . . 9 ASN CB . 21009 1 81 . 1 1 10 10 HIS H H 1 8.330 0.01 . 1 . . . . 10 HIS H . 21009 1 82 . 1 1 10 10 HIS HA H 1 4.528 0.01 . 1 . . . . 10 HIS HA . 21009 1 83 . 1 1 10 10 HIS HB2 H 1 3.213 0.01 . 2 . . . . 10 HIS HB2 . 21009 1 84 . 1 1 10 10 HIS HB3 H 1 3.101 0.01 . 2 . . . . 10 HIS HB3 . 21009 1 85 . 1 1 10 10 HIS HD2 H 1 7.121 0.01 . 1 . . . . 10 HIS HD2 . 21009 1 86 . 1 1 10 10 HIS HE1 H 1 8.264 0.01 . 1 . . . . 10 HIS HE1 . 21009 1 87 . 1 1 10 10 HIS CA C 13 55.884 0.05 . 1 . . . . 10 HIS CA . 21009 1 88 . 1 1 10 10 HIS CB C 13 28.985 0.05 . 1 . . . . 10 HIS CB . 21009 1 89 . 1 1 10 10 HIS CD2 C 13 119.504 0.05 . 1 . . . . 10 HIS CD2 . 21009 1 90 . 1 1 10 10 HIS CE1 C 13 136.646 0.05 . 1 . . . . 10 HIS CE1 . 21009 1 91 . 1 1 11 11 ARG H H 1 8.266 0.01 . 1 . . . . 11 ARG H . 21009 1 92 . 1 1 11 11 ARG HA H 1 4.264 0.01 . 1 . . . . 11 ARG HA . 21009 1 93 . 1 1 11 11 ARG HB2 H 1 1.780 0.01 . 2 . . . . 11 ARG HB2 . 21009 1 94 . 1 1 11 11 ARG HB3 H 1 1.712 0.01 . 2 . . . . 11 ARG HB3 . 21009 1 95 . 1 1 11 11 ARG HG2 H 1 1.513 0.01 . 2 . . . . 11 ARG QG . 21009 1 96 . 1 1 11 11 ARG HG3 H 1 1.513 0.01 . 2 . . . . 11 ARG QG . 21009 1 97 . 1 1 11 11 ARG HD2 H 1 3.075 0.01 . 2 . . . . 11 ARG QD . 21009 1 98 . 1 1 11 11 ARG HD3 H 1 3.075 0.01 . 2 . . . . 11 ARG QD . 21009 1 99 . 1 1 11 11 ARG HE H 1 7.181 0.01 . 1 . . . . 11 ARG HE . 21009 1 100 . 1 1 11 11 ARG CA C 13 56.377 0.05 . 1 . . . . 11 ARG CA . 21009 1 101 . 1 1 11 11 ARG CB C 13 30.230 0.05 . 1 . . . . 11 ARG CB . 21009 1 102 . 1 1 11 11 ARG CG C 13 26.801 0.05 . 1 . . . . 11 ARG CG . 21009 1 103 . 1 1 12 12 MET H H 1 8.580 0.01 . 1 . . . . 12 MET H . 21009 1 104 . 1 1 12 12 MET HA H 1 4.553 0.01 . 1 . . . . 12 MET HA . 21009 1 105 . 1 1 12 12 MET HB2 H 1 2.031 0.01 . 2 . . . . 12 MET HB2 . 21009 1 106 . 1 1 12 12 MET HB3 H 1 1.945 0.01 . 2 . . . . 12 MET HB3 . 21009 1 107 . 1 1 12 12 MET HG2 H 1 2.474 0.01 . 2 . . . . 12 MET QG . 21009 1 108 . 1 1 12 12 MET HG3 H 1 2.474 0.01 . 2 . . . . 12 MET QG . 21009 1 109 . 1 1 12 12 MET HE1 H 1 2.022 0.01 . 1 . . . . 12 MET ME . 21009 1 110 . 1 1 12 12 MET HE2 H 1 2.022 0.01 . 1 . . . . 12 MET ME . 21009 1 111 . 1 1 12 12 MET HE3 H 1 2.022 0.01 . 1 . . . . 12 MET ME . 21009 1 112 . 1 1 12 12 MET CB C 13 32.431 0.05 . 1 . . . . 12 MET CB . 21009 1 113 . 1 1 12 12 MET CG C 13 31.576 0.05 . 1 . . . . 12 MET CG . 21009 1 114 . 1 1 12 12 MET CE C 13 16.447 0.05 . 1 . . . . 12 MET CE . 21009 1 115 . 1 1 13 13 CYS H H 1 8.406 0.01 . 1 . . . . 13 CYS H . 21009 1 116 . 1 1 13 13 CYS HA H 1 4.556 0.01 . 1 . . . . 13 CYS HA . 21009 1 117 . 1 1 13 13 CYS HB2 H 1 3.080 0.01 . 2 . . . . 13 CYS HB2 . 21009 1 118 . 1 1 13 13 CYS HB3 H 1 2.634 0.01 . 2 . . . . 13 CYS HB3 . 21009 1 119 . 1 1 13 13 CYS CB C 13 41.172 0.05 . 1 . . . . 13 CYS CB . 21009 1 stop_ save_