################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6327 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6327 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 ARG HA H 1 3.958 0.001 . . . . . . . . . . 6327 1 2 . 1 1 1 1 ARG HB2 H 1 1.852 0.000 . . . . . . . . . . 6327 1 3 . 1 1 1 1 ARG HG2 H 1 1.727 0.001 . . . . . . . . . . 6327 1 4 . 1 1 1 1 ARG HG3 H 1 1.602 0.001 . . . . . . . . . . 6327 1 5 . 1 1 1 1 ARG HD2 H 1 3.202 0.000 . . . . . . . . . . 6327 1 6 . 1 1 2 2 VAL HB H 1 1.680 0.000 . . . . . . . . . . 6327 1 7 . 1 1 2 2 VAL HG11 H 1 0.877 0.001 . . . . . . . . . . 6327 1 8 . 1 1 2 2 VAL HG12 H 1 0.877 0.001 . . . . . . . . . . 6327 1 9 . 1 1 2 2 VAL HG13 H 1 0.877 0.001 . . . . . . . . . . 6327 1 10 . 1 1 2 2 VAL HG21 H 1 0.761 0.000 . . . . . . . . . . 6327 1 11 . 1 1 2 2 VAL HG22 H 1 0.761 0.000 . . . . . . . . . . 6327 1 12 . 1 1 2 2 VAL HG23 H 1 0.761 0.000 . . . . . . . . . . 6327 1 13 . 1 1 3 3 ILE H H 1 7.234 0.000 . . . . . . . . . . 6327 1 14 . 1 1 3 3 ILE HA H 1 4.073 0.002 . . . . . . . . . . 6327 1 15 . 1 1 3 3 ILE HB H 1 1.842 0.002 . . . . . . . . . . 6327 1 16 . 1 1 3 3 ILE HG21 H 1 0.843 0.001 . . . . . . . . . . 6327 1 17 . 1 1 3 3 ILE HG22 H 1 0.843 0.001 . . . . . . . . . . 6327 1 18 . 1 1 3 3 ILE HG23 H 1 0.843 0.001 . . . . . . . . . . 6327 1 19 . 1 1 3 3 ILE HG12 H 1 1.196 0.001 . . . . . . . . . . 6327 1 20 . 1 1 3 3 ILE HD11 H 1 1.376 0.002 . . . . . . . . . . 6327 1 21 . 1 1 3 3 ILE HD12 H 1 1.376 0.002 . . . . . . . . . . 6327 1 22 . 1 1 3 3 ILE HD13 H 1 1.376 0.002 . . . . . . . . . . 6327 1 23 . 1 1 4 4 ALA H H 1 7.474 0.000 . . . . . . . . . . 6327 1 24 . 1 1 4 4 ALA HA H 1 4.565 0.007 . . . . . . . . . . 6327 1 25 . 1 1 4 4 ALA HB1 H 1 1.326 0.002 . . . . . . . . . . 6327 1 26 . 1 1 4 4 ALA HB2 H 1 1.326 0.002 . . . . . . . . . . 6327 1 27 . 1 1 4 4 ALA HB3 H 1 1.326 0.002 . . . . . . . . . . 6327 1 28 . 1 1 5 5 CYS H H 1 7.432 0.000 . . . . . . . . . . 6327 1 29 . 1 1 5 5 CYS HA H 1 3.948 0.002 . . . . . . . . . . 6327 1 30 . 1 1 5 5 CYS HB2 H 1 2.858 0.001 . . . . . . . . . . 6327 1 31 . 1 1 5 5 CYS HB3 H 1 2.708 0.001 . . . . . . . . . . 6327 1 32 . 1 1 6 6 PHE H H 1 7.886 0.003 . . . . . . . . . . 6327 1 33 . 1 1 6 6 PHE HA H 1 4.543 0.000 . . . . . . . . . . 6327 1 34 . 1 1 6 6 PHE HB2 H 1 3.257 0.001 . . . . . . . . . . 6327 1 35 . 1 1 6 6 PHE HD1 H 1 7.353 0.000 . . . . . . . . . . 6327 1 36 . 1 1 6 6 PHE HE1 H 1 7.398 0.000 . . . . . . . . . . 6327 1 37 . 1 1 7 7 LEU H H 1 8.950 0.000 . . . . . . . . . . 6327 1 38 . 1 1 7 7 LEU HA H 1 4.479 0.001 . . . . . . . . . . 6327 1 39 . 1 1 7 7 LEU HB2 H 1 2.159 0.001 . . . . . . . . . . 6327 1 40 . 1 1 7 7 LEU HB3 H 1 1.271 0.002 . . . . . . . . . . 6327 1 41 . 1 1 7 7 LEU HG H 1 1.128 0.001 . . . . . . . . . . 6327 1 42 . 1 1 7 7 LEU HD11 H 1 0.743 0.001 . . . . . . . . . . 6327 1 43 . 1 1 7 7 LEU HD12 H 1 0.743 0.001 . . . . . . . . . . 6327 1 44 . 1 1 7 7 LEU HD13 H 1 0.743 0.001 . . . . . . . . . . 6327 1 45 . 1 1 7 7 LEU HD21 H 1 0.365 0.001 . . . . . . . . . . 6327 1 46 . 1 1 7 7 LEU HD22 H 1 0.365 0.001 . . . . . . . . . . 6327 1 47 . 1 1 7 7 LEU HD23 H 1 0.365 0.001 . . . . . . . . . . 6327 1 48 . 1 1 8 8 LYS H H 1 8.551 0.000 . . . . . . . . . . 6327 1 49 . 1 1 8 8 LYS HA H 1 3.886 0.004 . . . . . . . . . . 6327 1 50 . 1 1 8 8 LYS HB2 H 1 2.039 0.000 . . . . . . . . . . 6327 1 51 . 1 1 8 8 LYS HG2 H 1 0.990 0.000 . . . . . . . . . . 6327 1 52 . 1 1 10 10 CYS H H 1 6.864 0.001 . . . . . . . . . . 6327 1 53 . 1 1 10 10 CYS HA H 1 4.167 0.001 . . . . . . . . . . 6327 1 54 . 1 1 10 10 CYS HB2 H 1 3.692 0.003 . . . . . . . . . . 6327 1 55 . 1 1 10 10 CYS HB3 H 1 2.949 0.001 . . . . . . . . . . 6327 1 56 . 1 1 11 11 ALA H H 1 8.098 0.001 . . . . . . . . . . 6327 1 57 . 1 1 11 11 ALA HA H 1 4.171 0.000 . . . . . . . . . . 6327 1 58 . 1 1 11 11 ALA HB1 H 1 1.400 0.002 . . . . . . . . . . 6327 1 59 . 1 1 11 11 ALA HB2 H 1 1.400 0.002 . . . . . . . . . . 6327 1 60 . 1 1 11 11 ALA HB3 H 1 1.400 0.002 . . . . . . . . . . 6327 1 61 . 1 1 12 12 ALA H H 1 7.932 0.000 . . . . . . . . . . 6327 1 62 . 1 1 12 12 ALA HA H 1 4.080 0.001 . . . . . . . . . . 6327 1 63 . 1 1 12 12 ALA HB1 H 1 1.425 0.000 . . . . . . . . . . 6327 1 64 . 1 1 12 12 ALA HB2 H 1 1.425 0.000 . . . . . . . . . . 6327 1 65 . 1 1 12 12 ALA HB3 H 1 1.425 0.000 . . . . . . . . . . 6327 1 66 . 1 1 13 13 ALA H H 1 7.436 0.001 . . . . . . . . . . 6327 1 67 . 1 1 13 13 ALA HA H 1 4.168 0.000 . . . . . . . . . . 6327 1 68 . 1 1 13 13 ALA HB1 H 1 1.543 0.001 . . . . . . . . . . 6327 1 69 . 1 1 13 13 ALA HB2 H 1 1.543 0.001 . . . . . . . . . . 6327 1 70 . 1 1 13 13 ALA HB3 H 1 1.543 0.001 . . . . . . . . . . 6327 1 71 . 1 1 14 14 ALA H H 1 7.920 0.001 . . . . . . . . . . 6327 1 72 . 1 1 14 14 ALA HA H 1 3.743 0.000 . . . . . . . . . . 6327 1 73 . 1 1 14 14 ALA HB1 H 1 1.360 0.000 . . . . . . . . . . 6327 1 74 . 1 1 14 14 ALA HB2 H 1 1.360 0.000 . . . . . . . . . . 6327 1 75 . 1 1 14 14 ALA HB3 H 1 1.360 0.000 . . . . . . . . . . 6327 1 76 . 1 1 15 15 ASN H H 1 8.864 0.001 . . . . . . . . . . 6327 1 77 . 1 1 15 15 ASN HA H 1 4.909 0.000 . . . . . . . . . . 6327 1 78 . 1 1 15 15 ASN HB2 H 1 3.037 0.001 . . . . . . . . . . 6327 1 79 . 1 1 15 15 ASN HB3 H 1 2.566 0.000 . . . . . . . . . . 6327 1 80 . 1 1 15 15 ASN HD21 H 1 7.854 0.001 . . . . . . . . . . 6327 1 81 . 1 1 15 15 ASN HD22 H 1 7.072 0.001 . . . . . . . . . . 6327 1 82 . 1 1 16 16 VAL H H 1 8.880 0.001 . . . . . . . . . . 6327 1 83 . 1 1 16 16 VAL HA H 1 3.462 0.001 . . . . . . . . . . 6327 1 84 . 1 1 16 16 VAL HB H 1 2.045 0.000 . . . . . . . . . . 6327 1 85 . 1 1 16 16 VAL HG11 H 1 1.120 0.001 . . . . . . . . . . 6327 1 86 . 1 1 16 16 VAL HG12 H 1 1.120 0.001 . . . . . . . . . . 6327 1 87 . 1 1 16 16 VAL HG13 H 1 1.120 0.001 . . . . . . . . . . 6327 1 88 . 1 1 16 16 VAL HG21 H 1 1.031 0.001 . . . . . . . . . . 6327 1 89 . 1 1 16 16 VAL HG22 H 1 1.031 0.001 . . . . . . . . . . 6327 1 90 . 1 1 16 16 VAL HG23 H 1 1.031 0.001 . . . . . . . . . . 6327 1 91 . 1 1 17 17 ALA H H 1 8.355 0.002 . . . . . . . . . . 6327 1 92 . 1 1 17 17 ALA HA H 1 4.076 0.000 . . . . . . . . . . 6327 1 93 . 1 1 17 17 ALA HB1 H 1 1.442 0.000 . . . . . . . . . . 6327 1 94 . 1 1 17 17 ALA HB2 H 1 1.442 0.000 . . . . . . . . . . 6327 1 95 . 1 1 17 17 ALA HB3 H 1 1.442 0.000 . . . . . . . . . . 6327 1 96 . 1 1 18 18 ALA H H 1 7.881 0.001 . . . . . . . . . . 6327 1 97 . 1 1 18 18 ALA HA H 1 4.122 0.000 . . . . . . . . . . 6327 1 98 . 1 1 18 18 ALA HB1 H 1 1.450 0.000 . . . . . . . . . . 6327 1 99 . 1 1 18 18 ALA HB2 H 1 1.450 0.000 . . . . . . . . . . 6327 1 100 . 1 1 18 18 ALA HB3 H 1 1.450 0.000 . . . . . . . . . . 6327 1 101 . 1 1 19 19 HIS H H 1 7.860 0.001 . . . . . . . . . . 6327 1 102 . 1 1 19 19 HIS HA H 1 3.839 0.000 . . . . . . . . . . 6327 1 103 . 1 1 19 19 HIS HB2 H 1 3.116 0.001 . . . . . . . . . . 6327 1 104 . 1 1 19 19 HIS HB3 H 1 2.978 0.001 . . . . . . . . . . 6327 1 105 . 1 1 19 19 HIS HD2 H 1 6.767 0.001 . . . . . . . . . . 6327 1 106 . 1 1 19 19 HIS HE1 H 1 7.770 0.001 . . . . . . . . . . 6327 1 107 . 1 1 20 20 MET H H 1 8.122 0.001 . . . . . . . . . . 6327 1 108 . 1 1 20 20 MET HA H 1 4.142 0.003 . . . . . . . . . . 6327 1 109 . 1 1 20 20 MET HB2 H 1 2.114 0.002 . . . . . . . . . . 6327 1 110 . 1 1 20 20 MET HG2 H 1 2.770 0.001 . . . . . . . . . . 6327 1 111 . 1 1 21 21 THR H H 1 7.074 0.001 . . . . . . . . . . 6327 1 112 . 1 1 21 21 THR HA H 1 4.092 0.003 . . . . . . . . . . 6327 1 113 . 1 1 21 21 THR HB H 1 4.265 0.000 . . . . . . . . . . 6327 1 114 . 1 1 21 21 THR HG21 H 1 1.346 0.000 . . . . . . . . . . 6327 1 115 . 1 1 21 21 THR HG22 H 1 1.346 0.000 . . . . . . . . . . 6327 1 116 . 1 1 21 21 THR HG23 H 1 1.346 0.000 . . . . . . . . . . 6327 1 117 . 1 1 22 22 HIS H H 1 7.209 0.004 . . . . . . . . . . 6327 1 118 . 1 1 22 22 HIS HA H 1 5.014 0.001 . . . . . . . . . . 6327 1 119 . 1 1 22 22 HIS HB2 H 1 3.578 0.001 . . . . . . . . . . 6327 1 120 . 1 1 22 22 HIS HB3 H 1 2.843 0.000 . . . . . . . . . . 6327 1 121 . 1 1 22 22 HIS HD2 H 1 6.470 0.000 . . . . . . . . . . 6327 1 122 . 1 1 22 22 HIS HE1 H 1 7.882 0.002 . . . . . . . . . . 6327 1 123 . 1 1 23 23 CYS H H 1 7.121 0.001 . . . . . . . . . . 6327 1 124 . 1 1 23 23 CYS HA H 1 3.960 0.002 . . . . . . . . . . 6327 1 125 . 1 1 23 23 CYS HB2 H 1 2.339 0.000 . . . . . . . . . . 6327 1 126 . 1 1 23 23 CYS HB3 H 1 2.200 0.000 . . . . . . . . . . 6327 1 127 . 1 1 24 24 ALA H H 1 8.574 0.001 . . . . . . . . . . 6327 1 128 . 1 1 24 24 ALA HA H 1 4.483 0.000 . . . . . . . . . . 6327 1 129 . 1 1 24 24 ALA HB1 H 1 1.461 0.000 . . . . . . . . . . 6327 1 130 . 1 1 24 24 ALA HB2 H 1 1.461 0.000 . . . . . . . . . . 6327 1 131 . 1 1 24 24 ALA HB3 H 1 1.461 0.000 . . . . . . . . . . 6327 1 132 . 1 1 25 25 LYS H H 1 8.345 0.000 . . . . . . . . . . 6327 1 133 . 1 1 25 25 LYS HA H 1 4.169 0.002 . . . . . . . . . . 6327 1 134 . 1 1 25 25 LYS HB2 H 1 1.860 0.001 . . . . . . . . . . 6327 1 135 . 1 1 25 25 LYS HG2 H 1 1.445 0.000 . . . . . . . . . . 6327 1 136 . 1 1 25 25 LYS HD2 H 1 1.753 0.000 . . . . . . . . . . 6327 1 137 . 1 1 25 25 LYS HE2 H 1 3.013 0.002 . . . . . . . . . . 6327 1 stop_ save_