################################### # 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 20018 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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 NOESY' . . . 20018 1 2 '2D 1H-1H TOCSY' . . . 20018 1 3 '2D 1H-13C HSQC' . . . 20018 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 $XEASY . . 20018 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 PHE HA H 1 4.396 0.01 . 1 . . . . 1 PHE HA . 20018 1 2 . 1 1 1 1 PHE HB2 H 1 3.273 0.01 . 2 . . . . 1 PHE HB2 . 20018 1 3 . 1 1 1 1 PHE HB3 H 1 3.201 0.01 . 2 . . . . 1 PHE HB3 . 20018 1 4 . 1 1 1 1 PHE HD1 H 1 7.350 0.01 . 3 . . . . 1 PHE QD . 20018 1 5 . 1 1 1 1 PHE HD2 H 1 7.350 0.01 . 3 . . . . 1 PHE QD . 20018 1 6 . 1 1 1 1 PHE HE1 H 1 7.350 0.01 . 3 . . . . 1 PHE QE . 20018 1 7 . 1 1 1 1 PHE HE2 H 1 7.350 0.01 . 3 . . . . 1 PHE QE . 20018 1 8 . 1 1 1 1 PHE HZ H 1 7.261 0.01 . 1 . . . . 1 PHE HZ . 20018 1 9 . 1 1 1 1 PHE CA C 13 57.800 0.10 . 1 . . . . 1 PHE CA . 20018 1 10 . 1 1 1 1 PHE CB C 13 39.888 0.10 . 1 . . . . 1 PHE CB . 20018 1 11 . 1 1 1 1 PHE CD1 C 13 132.146 0.10 . 1 . . . . 1 PHE CD1 . 20018 1 12 . 1 1 1 1 PHE CD2 C 13 132.146 0.10 . 1 . . . . 1 PHE CD2 . 20018 1 13 . 1 1 1 1 PHE CE1 C 13 131.545 0.10 . 1 . . . . 1 PHE CE1 . 20018 1 14 . 1 1 1 1 PHE CE2 C 13 131.545 0.10 . 1 . . . . 1 PHE CE2 . 20018 1 15 . 1 1 1 1 PHE CZ C 13 130.091 0.10 . 1 . . . . 1 PHE CZ . 20018 1 16 . 1 1 2 2 LEU H H 1 8.362 0.01 . 1 . . . . 2 LEU HN . 20018 1 17 . 1 1 2 2 LEU HA H 1 4.204 0.01 . 1 . . . . 2 LEU HA . 20018 1 18 . 1 1 2 2 LEU HB2 H 1 1.877 0.01 . 2 . . . . 2 LEU HB2 . 20018 1 19 . 1 1 2 2 LEU HB3 H 1 1.612 0.01 . 2 . . . . 2 LEU HB3 . 20018 1 20 . 1 1 2 2 LEU HD11 H 1 0.866 0.01 . 2 . . . . 2 LEU MD1 . 20018 1 21 . 1 1 2 2 LEU HD12 H 1 0.866 0.01 . 2 . . . . 2 LEU MD1 . 20018 1 22 . 1 1 2 2 LEU HD13 H 1 0.866 0.01 . 2 . . . . 2 LEU MD1 . 20018 1 23 . 1 1 2 2 LEU HD21 H 1 0.809 0.01 . 2 . . . . 2 LEU MD2 . 20018 1 24 . 1 1 2 2 LEU HD22 H 1 0.809 0.01 . 2 . . . . 2 LEU MD2 . 20018 1 25 . 1 1 2 2 LEU HD23 H 1 0.809 0.01 . 2 . . . . 2 LEU MD2 . 20018 1 26 . 1 1 2 2 LEU HG H 1 1.251 0.01 . 1 . . . . 2 LEU HG . 20018 1 27 . 1 1 2 2 LEU CA C 13 56.767 0.10 . 1 . . . . 2 LEU CA . 20018 1 28 . 1 1 2 2 LEU CB C 13 39.948 0.10 . 1 . . . . 2 LEU CB . 20018 1 29 . 1 1 2 2 LEU CD1 C 13 25.805 0.10 . 2 . . . . 2 LEU CD1 . 20018 1 30 . 1 1 2 2 LEU CD2 C 13 23.425 0.10 . 2 . . . . 2 LEU CD2 . 20018 1 31 . 1 1 2 2 LEU CG C 13 26.852 0.10 . 1 . . . . 2 LEU CG . 20018 1 32 . 1 1 3 3 SER H H 1 8.129 0.01 . 1 . . . . 3 SER HN . 20018 1 33 . 1 1 3 3 SER HA H 1 4.175 0.01 . 1 . . . . 3 SER HA . 20018 1 34 . 1 1 3 3 SER HB2 H 1 3.813 0.01 . 2 . . . . 3 SER QB . 20018 1 35 . 1 1 3 3 SER HB3 H 1 3.813 0.01 . 2 . . . . 3 SER QB . 20018 1 36 . 1 1 3 3 SER CA C 13 61.163 0.10 . 1 . . . . 3 SER CA . 20018 1 37 . 1 1 3 3 SER CB C 13 63.012 0.10 . 1 . . . . 3 SER CB . 20018 1 38 . 1 1 4 4 HIS H H 1 8.346 0.01 . 1 . . . . 4 HIS HN . 20018 1 39 . 1 1 4 4 HIS HA H 1 4.669 0.01 . 1 . . . . 4 HIS HA . 20018 1 40 . 1 1 4 4 HIS HB2 H 1 3.421 0.01 . 2 . . . . 4 HIS HB2 . 20018 1 41 . 1 1 4 4 HIS HB3 H 1 3.262 0.01 . 2 . . . . 4 HIS HB3 . 20018 1 42 . 1 1 4 4 HIS HD2 H 1 7.477 0.01 . 1 . . . . 4 HIS HD2 . 20018 1 43 . 1 1 4 4 HIS HE1 H 1 8.600 0.01 . 1 . . . . 4 HIS HE1 . 20018 1 44 . 1 1 4 4 HIS CB C 13 28.092 0.10 . 1 . . . . 4 HIS CB . 20018 1 45 . 1 1 4 4 HIS CD2 C 13 120.459 0.10 . 1 . . . . 4 HIS CD2 . 20018 1 46 . 1 1 4 4 HIS CE1 C 13 136.943 0.10 . 1 . . . . 4 HIS CE1 . 20018 1 47 . 1 1 5 5 ILE H H 1 7.754 0.01 . 1 . . . . 5 ILE HN . 20018 1 48 . 1 1 5 5 ILE HA H 1 4.033 0.01 . 1 . . . . 5 ILE HA . 20018 1 49 . 1 1 5 5 ILE HB H 1 1.995 0.01 . 1 . . . . 5 ILE HB . 20018 1 50 . 1 1 5 5 ILE HD11 H 1 0.928 0.01 . 1 . . . . 5 ILE MD . 20018 1 51 . 1 1 5 5 ILE HD12 H 1 0.928 0.01 . 1 . . . . 5 ILE MD . 20018 1 52 . 1 1 5 5 ILE HD13 H 1 0.928 0.01 . 1 . . . . 5 ILE MD . 20018 1 53 . 1 1 5 5 ILE HG12 H 1 1.651 0.01 . 2 . . . . 5 ILE HG12 . 20018 1 54 . 1 1 5 5 ILE HG13 H 1 1.257 0.01 . 2 . . . . 5 ILE HG13 . 20018 1 55 . 1 1 5 5 ILE HG21 H 1 0.992 0.01 . 1 . . . . 5 ILE MG . 20018 1 56 . 1 1 5 5 ILE HG22 H 1 0.992 0.01 . 1 . . . . 5 ILE MG . 20018 1 57 . 1 1 5 5 ILE HG23 H 1 0.992 0.01 . 1 . . . . 5 ILE MG . 20018 1 58 . 1 1 5 5 ILE CA C 13 63.871 0.10 . 1 . . . . 5 ILE CA . 20018 1 59 . 1 1 5 5 ILE CB C 13 37.998 0.10 . 1 . . . . 5 ILE CB . 20018 1 60 . 1 1 5 5 ILE CD1 C 13 13.490 0.10 . 1 . . . . 5 ILE CD1 . 20018 1 61 . 1 1 5 5 ILE CG1 C 13 28.631 0.10 . 1 . . . . 5 ILE CG1 . 20018 1 62 . 1 1 5 5 ILE CG2 C 13 17.834 0.10 . 1 . . . . 5 ILE CG2 . 20018 1 63 . 1 1 6 6 ALA H H 1 8.361 0.01 . 1 . . . . 6 ALA HN . 20018 1 64 . 1 1 6 6 ALA HA H 1 4.048 0.01 . 1 . . . . 6 ALA HA . 20018 1 65 . 1 1 6 6 ALA HB1 H 1 1.501 0.01 . 1 . . . . 6 ALA MB . 20018 1 66 . 1 1 6 6 ALA HB2 H 1 1.501 0.01 . 1 . . . . 6 ALA MB . 20018 1 67 . 1 1 6 6 ALA HB3 H 1 1.501 0.01 . 1 . . . . 6 ALA MB . 20018 1 68 . 1 1 6 6 ALA CA C 13 55.675 0.10 . 1 . . . . 6 ALA CA . 20018 1 69 . 1 1 6 6 ALA CB C 13 18.348 0.10 . 1 . . . . 6 ALA CB . 20018 1 70 . 1 1 7 7 GLY H H 1 8.119 0.01 . 1 . . . . 7 GLY HN . 20018 1 71 . 1 1 7 7 GLY HA2 H 1 3.958 0.01 . 2 . . . . 7 GLY HA2 . 20018 1 72 . 1 1 7 7 GLY HA3 H 1 3.842 0.01 . 2 . . . . 7 GLY HA3 . 20018 1 73 . 1 1 7 7 GLY CA C 13 46.899 0.10 . 1 . . . . 7 GLY CA . 20018 1 74 . 1 1 8 8 PHE H H 1 7.887 0.01 . 1 . . . . 8 PHE HN . 20018 1 75 . 1 1 8 8 PHE HA H 1 4.422 0.01 . 1 . . . . 8 PHE HA . 20018 1 76 . 1 1 8 8 PHE HB2 H 1 3.337 0.01 . 2 . . . . 8 PHE HB2 . 20018 1 77 . 1 1 8 8 PHE HB3 H 1 3.225 0.01 . 2 . . . . 8 PHE HB3 . 20018 1 78 . 1 1 8 8 PHE HD1 H 1 7.250 0.01 . 3 . . . . 8 PHE QD . 20018 1 79 . 1 1 8 8 PHE HD2 H 1 7.250 0.01 . 3 . . . . 8 PHE QD . 20018 1 80 . 1 1 8 8 PHE HE1 H 1 7.276 0.01 . 3 . . . . 8 PHE QE . 20018 1 81 . 1 1 8 8 PHE HE2 H 1 7.276 0.01 . 3 . . . . 8 PHE QE . 20018 1 82 . 1 1 8 8 PHE HZ H 1 7.241 0.01 . 1 . . . . 8 PHE HZ . 20018 1 83 . 1 1 8 8 PHE CA C 13 60.872 0.10 . 1 . . . . 8 PHE CA . 20018 1 84 . 1 1 8 8 PHE CB C 13 39.535 0.10 . 1 . . . . 8 PHE CB . 20018 1 85 . 1 1 8 8 PHE CD1 C 13 131.923 0.10 . 3 . . . . 8 PHE CD1 . 20018 1 86 . 1 1 8 8 PHE CD2 C 13 131.923 0.10 . 3 . . . . 8 PHE CD2 . 20018 1 87 . 1 1 8 8 PHE CE1 C 13 131.241 0.10 . 3 . . . . 8 PHE CE1 . 20018 1 88 . 1 1 8 8 PHE CE2 C 13 131.241 0.10 . 3 . . . . 8 PHE CE2 . 20018 1 89 . 1 1 8 8 PHE CZ C 13 129.883 0.10 . 1 . . . . 8 PHE CZ . 20018 1 90 . 1 1 9 9 LEU H H 1 8.345 0.01 . 1 . . . . 9 LEU HN . 20018 1 91 . 1 1 9 9 LEU HA H 1 4.010 0.01 . 1 . . . . 9 LEU HA . 20018 1 92 . 1 1 9 9 LEU HB2 H 1 2.031 0.01 . 2 . . . . 9 LEU HB2 . 20018 1 93 . 1 1 9 9 LEU HB3 H 1 1.553 0.01 . 2 . . . . 9 LEU HB3 . 20018 1 94 . 1 1 9 9 LEU HD11 H 1 1.025 0.01 . 2 . . . . 9 LEU MD1 . 20018 1 95 . 1 1 9 9 LEU HD12 H 1 1.025 0.01 . 2 . . . . 9 LEU MD1 . 20018 1 96 . 1 1 9 9 LEU HD13 H 1 1.025 0.01 . 2 . . . . 9 LEU MD1 . 20018 1 97 . 1 1 9 9 LEU HD21 H 1 0.992 0.01 . 2 . . . . 9 LEU MD2 . 20018 1 98 . 1 1 9 9 LEU HD22 H 1 0.992 0.01 . 2 . . . . 9 LEU MD2 . 20018 1 99 . 1 1 9 9 LEU HD23 H 1 0.992 0.01 . 2 . . . . 9 LEU MD2 . 20018 1 100 . 1 1 9 9 LEU HG H 1 2.099 0.01 . 1 . . . . 9 LEU HG . 20018 1 101 . 1 1 9 9 LEU CA C 13 57.582 0.10 . 1 . . . . 9 LEU CA . 20018 1 102 . 1 1 9 9 LEU CB C 13 41.806 0.10 . 1 . . . . 9 LEU CB . 20018 1 103 . 1 1 9 9 LEU CD1 C 13 23.000 0.10 . 2 . . . . 9 LEU CD1 . 20018 1 104 . 1 1 9 9 LEU CD2 C 13 26.256 0.10 . 2 . . . . 9 LEU CD2 . 20018 1 105 . 1 1 9 9 LEU CG C 13 26.986 0.10 . 1 . . . . 9 LEU CG . 20018 1 106 . 1 1 10 10 SER H H 1 8.324 0.01 . 1 . . . . 10 SER HN . 20018 1 107 . 1 1 10 10 SER HA H 1 4.189 0.01 . 1 . . . . 10 SER HA . 20018 1 108 . 1 1 10 10 SER HB2 H 1 4.031 0.01 . 2 . . . . 10 SER HB2 . 20018 1 109 . 1 1 10 10 SER HB3 H 1 4.010 0.01 . 2 . . . . 10 SER HB3 . 20018 1 110 . 1 1 10 10 SER CA C 13 61.425 0.10 . 1 . . . . 10 SER CA . 20018 1 111 . 1 1 10 10 SER CB C 13 62.881 0.10 . 1 . . . . 10 SER CB . 20018 1 112 . 1 1 11 11 ASN H H 1 7.625 0.01 . 1 . . . . 11 ASN HN . 20018 1 113 . 1 1 11 11 ASN HA H 1 4.521 0.01 . 1 . . . . 11 ASN HA . 20018 1 114 . 1 1 11 11 ASN HB2 H 1 2.790 0.01 . 2 . . . . 11 ASN QB . 20018 1 115 . 1 1 11 11 ASN HB3 H 1 2.790 0.01 . 2 . . . . 11 ASN QB . 20018 1 116 . 1 1 11 11 ASN HD21 H 1 7.533 0.01 . 1 . . . . 11 ASN HD21 . 20018 1 117 . 1 1 11 11 ASN HD22 H 1 6.799 0.01 . 1 . . . . 11 ASN HD22 . 20018 1 118 . 1 1 11 11 ASN CA C 13 55.180 0.10 . 1 . . . . 11 ASN CA . 20018 1 119 . 1 1 11 11 ASN CB C 13 38.736 0.10 . 1 . . . . 11 ASN CB . 20018 1 120 . 1 1 12 12 LEU H H 1 7.568 0.01 . 1 . . . . 12 LEU HN . 20018 1 121 . 1 1 12 12 LEU HA H 1 3.966 0.01 . 1 . . . . 12 LEU HA . 20018 1 122 . 1 1 12 12 LEU HB2 H 1 1.240 0.01 . 2 . . . . 12 LEU HB2 . 20018 1 123 . 1 1 12 12 LEU HB3 H 1 1.045 0.01 . 2 . . . . 12 LEU HB3 . 20018 1 124 . 1 1 12 12 LEU HD11 H 1 0.670 0.01 . 2 . . . . 12 LEU MD1 . 20018 1 125 . 1 1 12 12 LEU HD12 H 1 0.670 0.01 . 2 . . . . 12 LEU MD1 . 20018 1 126 . 1 1 12 12 LEU HD13 H 1 0.670 0.01 . 2 . . . . 12 LEU MD1 . 20018 1 127 . 1 1 12 12 LEU HD21 H 1 0.601 0.01 . 2 . . . . 12 LEU MD2 . 20018 1 128 . 1 1 12 12 LEU HD22 H 1 0.601 0.01 . 2 . . . . 12 LEU MD2 . 20018 1 129 . 1 1 12 12 LEU HD23 H 1 0.601 0.01 . 2 . . . . 12 LEU MD2 . 20018 1 130 . 1 1 12 12 LEU HG H 1 1.152 0.01 . 1 . . . . 12 LEU HG . 20018 1 131 . 1 1 12 12 LEU CA C 13 57.014 0.10 . 1 . . . . 12 LEU CA . 20018 1 132 . 1 1 12 12 LEU CB C 13 42.702 0.10 . 1 . . . . 12 LEU CB . 20018 1 133 . 1 1 12 12 LEU CD1 C 13 24.530 0.10 . 2 . . . . 12 LEU CD1 . 20018 1 134 . 1 1 12 12 LEU CD2 C 13 24.307 0.10 . 2 . . . . 12 LEU CD2 . 20018 1 135 . 1 1 12 12 LEU CG C 13 26.490 0.10 . 1 . . . . 12 LEU CG . 20018 1 136 . 1 1 13 13 PHE H H 1 7.800 0.01 . 1 . . . . 13 PHE HN . 20018 1 137 . 1 1 13 13 PHE HA H 1 4.601 0.01 . 1 . . . . 13 PHE HA . 20018 1 138 . 1 1 13 13 PHE HB2 H 1 3.330 0.01 . 2 . . . . 13 PHE HB2 . 20018 1 139 . 1 1 13 13 PHE HB3 H 1 2.858 0.01 . 2 . . . . 13 PHE HB3 . 20018 1 140 . 1 1 13 13 PHE HD1 H 1 7.328 0.01 . 3 . . . . 13 PHE QD . 20018 1 141 . 1 1 13 13 PHE HD2 H 1 7.328 0.01 . 3 . . . . 13 PHE QD . 20018 1 142 . 1 1 13 13 PHE HE1 H 1 7.233 0.01 . 3 . . . . 13 PHE QE . 20018 1 143 . 1 1 13 13 PHE HE2 H 1 7.233 0.01 . 3 . . . . 13 PHE QE . 20018 1 144 . 1 1 13 13 PHE HZ H 1 7.126 0.01 . 1 . . . . 13 PHE HZ . 20018 1 145 . 1 1 13 13 PHE CB C 13 40.033 0.10 . 1 . . . . 13 PHE CB . 20018 1 146 . 1 1 13 13 PHE CD1 C 13 131.885 0.10 . 3 . . . . 13 PHE CD1 . 20018 1 147 . 1 1 13 13 PHE CD2 C 13 131.885 0.10 . 3 . . . . 13 PHE CD2 . 20018 1 148 . 1 1 13 13 PHE CE1 C 13 130.836 0.10 . 3 . . . . 13 PHE CE1 . 20018 1 149 . 1 1 13 13 PHE CE2 C 13 130.836 0.10 . 3 . . . . 13 PHE CE2 . 20018 1 150 . 1 1 13 13 PHE CZ C 13 129.020 0.10 . 1 . . . . 13 PHE CZ . 20018 1 151 . 1 1 14 14 NH2 HN1 H 1 7.210 0.01 . 1 . . . . 13 PHE HT1 . 20018 1 152 . 1 1 14 14 NH2 HN2 H 1 7.020 0.01 . 1 . . . . 13 PHE HT2 . 20018 1 stop_ save_