################################### # 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5457 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 . 5457 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 . 2 1 2 2 ARG H H 1 8.498 0.01 . 1 . . . . . . . . 5457 1 2 . 2 1 2 2 ARG HA H 1 4.373 0.01 . 1 . . . . . . . . 5457 1 3 . 2 1 2 2 ARG HB2 H 1 1.730 0.01 . 2 . . . . . . . . 5457 1 4 . 2 1 2 2 ARG HB3 H 1 1.800 0.01 . 2 . . . . . . . . 5457 1 5 . 2 1 2 2 ARG HG2 H 1 1.628 0.01 . 1 . . . . . . . . 5457 1 6 . 2 1 2 2 ARG HG3 H 1 1.628 0.01 . 1 . . . . . . . . 5457 1 7 . 2 1 2 2 ARG HD2 H 1 3.197 0.01 . 1 . . . . . . . . 5457 1 8 . 2 1 2 2 ARG HD3 H 1 3.197 0.01 . 1 . . . . . . . . 5457 1 9 . 2 1 2 2 ARG HE H 1 7.329 0.01 . 1 . . . . . . . . 5457 1 10 . 2 1 3 3 MET H H 1 8.495 0.01 . 1 . . . . . . . . 5457 1 11 . 2 1 3 3 MET HA H 1 4.497 0.01 . 1 . . . . . . . . 5457 1 12 . 2 1 3 3 MET HB2 H 1 1.754 0.01 . 2 . . . . . . . . 5457 1 13 . 2 1 3 3 MET HB3 H 1 1.803 0.01 . 2 . . . . . . . . 5457 1 14 . 2 1 3 3 MET HG2 H 1 2.322 0.01 . 2 . . . . . . . . 5457 1 15 . 2 1 3 3 MET HG3 H 1 2.439 0.01 . 2 . . . . . . . . 5457 1 16 . 2 1 4 4 ASN H H 1 7.375 0.01 . 1 . . . . . . . . 5457 1 17 . 2 1 4 4 ASN HA H 1 5.382 0.01 . 1 . . . . . . . . 5457 1 18 . 2 1 4 4 ASN HB2 H 1 2.983 0.01 . 2 . . . . . . . . 5457 1 19 . 2 1 4 4 ASN HB3 H 1 3.476 0.01 . 2 . . . . . . . . 5457 1 20 . 2 1 4 4 ASN HD21 H 1 7.625 0.01 . 2 . . . . . . . . 5457 1 21 . 2 1 4 4 ASN HD22 H 1 6.908 0.01 . 2 . . . . . . . . 5457 1 22 . 2 1 5 5 ILE H H 1 8.485 0.01 . 1 . . . . . . . . 5457 1 23 . 2 1 5 5 ILE HA H 1 3.745 0.01 . 1 . . . . . . . . 5457 1 24 . 2 1 5 5 ILE HB H 1 2.062 0.01 . 1 . . . . . . . . 5457 1 25 . 2 1 5 5 ILE HG21 H 1 0.974 0.01 . 1 . . . . . . . . 5457 1 26 . 2 1 5 5 ILE HG22 H 1 0.974 0.01 . 1 . . . . . . . . 5457 1 27 . 2 1 5 5 ILE HG23 H 1 0.974 0.01 . 1 . . . . . . . . 5457 1 28 . 2 1 5 5 ILE HG12 H 1 1.264 0.01 . 2 . . . . . . . . 5457 1 29 . 2 1 5 5 ILE HG13 H 1 1.645 0.01 . 2 . . . . . . . . 5457 1 30 . 2 1 5 5 ILE HD11 H 1 0.551 0.01 . 1 . . . . . . . . 5457 1 31 . 2 1 5 5 ILE HD12 H 1 0.551 0.01 . 1 . . . . . . . . 5457 1 32 . 2 1 5 5 ILE HD13 H 1 0.551 0.01 . 1 . . . . . . . . 5457 1 33 . 2 1 6 6 GLN H H 1 8.349 0.01 . 1 . . . . . . . . 5457 1 34 . 2 1 6 6 GLN HA H 1 3.926 0.01 . 1 . . . . . . . . 5457 1 35 . 2 1 6 6 GLN HB2 H 1 2.083 0.01 . 2 . . . . . . . . 5457 1 36 . 2 1 6 6 GLN HB3 H 1 2.196 0.01 . 2 . . . . . . . . 5457 1 37 . 2 1 6 6 GLN HG2 H 1 2.424 0.01 . 2 . . . . . . . . 5457 1 38 . 2 1 6 6 GLN HG3 H 1 2.395 0.01 . 2 . . . . . . . . 5457 1 39 . 2 1 6 6 GLN HE21 H 1 6.817 0.01 . 2 . . . . . . . . 5457 1 40 . 2 1 6 6 GLN HE22 H 1 7.832 0.01 . 2 . . . . . . . . 5457 1 41 . 2 1 7 7 MET H H 1 8.132 0.01 . 1 . . . . . . . . 5457 1 42 . 2 1 7 7 MET HA H 1 4.302 0.01 . 1 . . . . . . . . 5457 1 43 . 2 1 7 7 MET HB2 H 1 2.308 0.01 . 2 . . . . . . . . 5457 1 44 . 2 1 7 7 MET HB3 H 1 2.394 0.01 . 2 . . . . . . . . 5457 1 45 . 2 1 7 7 MET HG2 H 1 2.584 0.01 . 2 . . . . . . . . 5457 1 46 . 2 1 7 7 MET HG3 H 1 2.905 0.01 . 2 . . . . . . . . 5457 1 47 . 2 1 8 8 LEU H H 1 7.659 0.01 . 1 . . . . . . . . 5457 1 48 . 2 1 8 8 LEU HA H 1 3.928 0.01 . 1 . . . . . . . . 5457 1 49 . 2 1 8 8 LEU HB2 H 1 1.226 0.01 . 2 . . . . . . . . 5457 1 50 . 2 1 8 8 LEU HB3 H 1 2.110 0.01 . 2 . . . . . . . . 5457 1 51 . 2 1 8 8 LEU HG H 1 1.473 0.01 . 1 . . . . . . . . 5457 1 52 . 2 1 8 8 LEU HD11 H 1 0.278 0.01 . 2 . . . . . . . . 5457 1 53 . 2 1 8 8 LEU HD12 H 1 0.278 0.01 . 2 . . . . . . . . 5457 1 54 . 2 1 8 8 LEU HD13 H 1 0.278 0.01 . 2 . . . . . . . . 5457 1 55 . 2 1 8 8 LEU HD21 H 1 0.777 0.01 . 2 . . . . . . . . 5457 1 56 . 2 1 8 8 LEU HD22 H 1 0.777 0.01 . 2 . . . . . . . . 5457 1 57 . 2 1 8 8 LEU HD23 H 1 0.777 0.01 . 2 . . . . . . . . 5457 1 58 . 2 1 9 9 LEU H H 1 7.901 0.01 . 1 . . . . . . . . 5457 1 59 . 2 1 9 9 LEU HA H 1 3.951 0.01 . 1 . . . . . . . . 5457 1 60 . 2 1 9 9 LEU HB2 H 1 1.423 0.01 . 2 . . . . . . . . 5457 1 61 . 2 1 9 9 LEU HB3 H 1 1.985 0.01 . 2 . . . . . . . . 5457 1 62 . 2 1 9 9 LEU HG H 1 1.539 0.01 . 1 . . . . . . . . 5457 1 63 . 2 1 9 9 LEU HD11 H 1 0.456 0.01 . 2 . . . . . . . . 5457 1 64 . 2 1 9 9 LEU HD12 H 1 0.456 0.01 . 2 . . . . . . . . 5457 1 65 . 2 1 9 9 LEU HD13 H 1 0.456 0.01 . 2 . . . . . . . . 5457 1 66 . 2 1 9 9 LEU HD21 H 1 0.575 0.01 . 2 . . . . . . . . 5457 1 67 . 2 1 9 9 LEU HD22 H 1 0.575 0.01 . 2 . . . . . . . . 5457 1 68 . 2 1 9 9 LEU HD23 H 1 0.575 0.01 . 2 . . . . . . . . 5457 1 69 . 2 1 10 10 GLU H H 1 8.487 0.01 . 1 . . . . . . . . 5457 1 70 . 2 1 10 10 GLU HA H 1 4.238 0.01 . 1 . . . . . . . . 5457 1 71 . 2 1 10 10 GLU HB2 H 1 2.392 0.01 . 2 . . . . . . . . 5457 1 72 . 2 1 10 10 GLU HB3 H 1 2.247 0.01 . 2 . . . . . . . . 5457 1 73 . 2 1 10 10 GLU HG2 H 1 2.630 0.01 . 1 . . . . . . . . 5457 1 74 . 2 1 10 10 GLU HG3 H 1 2.630 0.01 . 1 . . . . . . . . 5457 1 75 . 2 1 11 11 ALA H H 1 8.826 0.01 . 1 . . . . . . . . 5457 1 76 . 2 1 11 11 ALA HA H 1 4.098 0.01 . 1 . . . . . . . . 5457 1 77 . 2 1 11 11 ALA HB1 H 1 1.287 0.01 . 1 . . . . . . . . 5457 1 78 . 2 1 11 11 ALA HB2 H 1 1.287 0.01 . 1 . . . . . . . . 5457 1 79 . 2 1 11 11 ALA HB3 H 1 1.287 0.01 . 1 . . . . . . . . 5457 1 80 . 2 1 12 12 ALA H H 1 8.556 0.01 . 1 . . . . . . . . 5457 1 81 . 2 1 12 12 ALA HA H 1 4.158 0.01 . 1 . . . . . . . . 5457 1 82 . 2 1 12 12 ALA HB1 H 1 1.654 0.01 . 1 . . . . . . . . 5457 1 83 . 2 1 12 12 ALA HB2 H 1 1.654 0.01 . 1 . . . . . . . . 5457 1 84 . 2 1 12 12 ALA HB3 H 1 1.654 0.01 . 1 . . . . . . . . 5457 1 85 . 2 1 13 13 ASP H H 1 8.184 0.01 . 1 . . . . . . . . 5457 1 86 . 2 1 13 13 ASP HA H 1 4.503 0.01 . 1 . . . . . . . . 5457 1 87 . 2 1 13 13 ASP HB2 H 1 2.804 0.01 . 2 . . . . . . . . 5457 1 88 . 2 1 13 13 ASP HB3 H 1 2.915 0.01 . 2 . . . . . . . . 5457 1 89 . 2 1 14 14 TYR H H 1 8.356 0.01 . 1 . . . . . . . . 5457 1 90 . 2 1 14 14 TYR HA H 1 4.153 0.01 . 1 . . . . . . . . 5457 1 91 . 2 1 14 14 TYR HB2 H 1 3.403 0.01 . 2 . . . . . . . . 5457 1 92 . 2 1 14 14 TYR HB3 H 1 3.538 0.01 . 2 . . . . . . . . 5457 1 93 . 2 1 14 14 TYR HD1 H 1 7.133 0.01 . 1 . . . . . . . . 5457 1 94 . 2 1 14 14 TYR HD2 H 1 7.133 0.01 . 1 . . . . . . . . 5457 1 95 . 2 1 14 14 TYR HE1 H 1 6.845 0.01 . 1 . . . . . . . . 5457 1 96 . 2 1 14 14 TYR HE2 H 1 6.845 0.01 . 1 . . . . . . . . 5457 1 97 . 2 1 15 15 LEU H H 1 8.469 0.01 . 1 . . . . . . . . 5457 1 98 . 2 1 15 15 LEU HA H 1 3.894 0.01 . 1 . . . . . . . . 5457 1 99 . 2 1 15 15 LEU HB2 H 1 1.970 0.01 . 1 . . . . . . . . 5457 1 100 . 2 1 15 15 LEU HB3 H 1 1.970 0.01 . 1 . . . . . . . . 5457 1 101 . 2 1 15 15 LEU HG H 1 1.581 0.01 . 1 . . . . . . . . 5457 1 102 . 2 1 15 15 LEU HD11 H 1 0.936 0.01 . 1 . . . . . . . . 5457 1 103 . 2 1 15 15 LEU HD12 H 1 0.936 0.01 . 1 . . . . . . . . 5457 1 104 . 2 1 15 15 LEU HD13 H 1 0.936 0.01 . 1 . . . . . . . . 5457 1 105 . 2 1 15 15 LEU HD21 H 1 0.936 0.01 . 1 . . . . . . . . 5457 1 106 . 2 1 15 15 LEU HD22 H 1 0.936 0.01 . 1 . . . . . . . . 5457 1 107 . 2 1 15 15 LEU HD23 H 1 0.936 0.01 . 1 . . . . . . . . 5457 1 108 . 2 1 16 16 GLU H H 1 7.984 0.01 . 1 . . . . . . . . 5457 1 109 . 2 1 16 16 GLU HA H 1 4.096 0.01 . 1 . . . . . . . . 5457 1 110 . 2 1 16 16 GLU HB2 H 1 2.201 0.01 . 1 . . . . . . . . 5457 1 111 . 2 1 16 16 GLU HB3 H 1 2.201 0.01 . 1 . . . . . . . . 5457 1 112 . 2 1 16 16 GLU HG2 H 1 2.378 0.01 . 1 . . . . . . . . 5457 1 113 . 2 1 16 16 GLU HG3 H 1 2.378 0.01 . 1 . . . . . . . . 5457 1 114 . 2 1 17 17 ARG H H 1 8.090 0.01 . 1 . . . . . . . . 5457 1 115 . 2 1 17 17 ARG HA H 1 3.954 0.01 . 1 . . . . . . . . 5457 1 116 . 2 1 17 17 ARG HB2 H 1 1.810 0.01 . 2 . . . . . . . . 5457 1 117 . 2 1 17 17 ARG HB3 H 1 1.852 0.01 . 2 . . . . . . . . 5457 1 118 . 2 1 17 17 ARG HG2 H 1 1.528 0.01 . 2 . . . . . . . . 5457 1 119 . 2 1 17 17 ARG HG3 H 1 1.755 0.01 . 2 . . . . . . . . 5457 1 120 . 2 1 17 17 ARG HD2 H 1 3.135 0.01 . 2 . . . . . . . . 5457 1 121 . 2 1 17 17 ARG HD3 H 1 3.202 0.01 . 2 . . . . . . . . 5457 1 122 . 2 1 17 17 ARG HE H 1 7.450 0.01 . 1 . . . . . . . . 5457 1 123 . 2 1 18 18 ARG H H 1 8.003 0.01 . 1 . . . . . . . . 5457 1 124 . 2 1 18 18 ARG HA H 1 3.966 0.01 . 1 . . . . . . . . 5457 1 125 . 2 1 18 18 ARG HB2 H 1 1.640 0.01 . 2 . . . . . . . . 5457 1 126 . 2 1 18 18 ARG HB3 H 1 1.774 0.01 . 2 . . . . . . . . 5457 1 127 . 2 1 18 18 ARG HG2 H 1 1.448 0.01 . 2 . . . . . . . . 5457 1 128 . 2 1 18 18 ARG HG3 H 1 1.482 0.01 . 2 . . . . . . . . 5457 1 129 . 2 1 18 18 ARG HD2 H 1 2.949 0.01 . 2 . . . . . . . . 5457 1 130 . 2 1 18 18 ARG HD3 H 1 3.033 0.01 . 2 . . . . . . . . 5457 1 131 . 2 1 18 18 ARG HE H 1 7.238 0.01 . 1 . . . . . . . . 5457 1 132 . 2 1 19 19 GLU H H 1 7.885 0.01 . 1 . . . . . . . . 5457 1 133 . 2 1 19 19 GLU HA H 1 4.066 0.01 . 1 . . . . . . . . 5457 1 134 . 2 1 19 19 GLU HB2 H 1 2.082 0.01 . 1 . . . . . . . . 5457 1 135 . 2 1 19 19 GLU HB3 H 1 2.082 0.01 . 1 . . . . . . . . 5457 1 136 . 2 1 19 19 GLU HG2 H 1 2.222 0.01 . 2 . . . . . . . . 5457 1 137 . 2 1 19 19 GLU HG3 H 1 2.363 0.01 . 2 . . . . . . . . 5457 1 138 . 2 1 20 20 ARG H H 1 7.929 0.01 . 1 . . . . . . . . 5457 1 139 . 2 1 20 20 ARG HA H 1 4.189 0.01 . 1 . . . . . . . . 5457 1 140 . 2 1 20 20 ARG HB2 H 1 1.900 0.01 . 1 . . . . . . . . 5457 1 141 . 2 1 20 20 ARG HB3 H 1 1.900 0.01 . 1 . . . . . . . . 5457 1 142 . 2 1 20 20 ARG HG2 H 1 1.689 0.01 . 2 . . . . . . . . 5457 1 143 . 2 1 20 20 ARG HG3 H 1 1.741 0.01 . 2 . . . . . . . . 5457 1 144 . 2 1 20 20 ARG HD2 H 1 3.195 0.01 . 1 . . . . . . . . 5457 1 145 . 2 1 20 20 ARG HD3 H 1 3.195 0.01 . 1 . . . . . . . . 5457 1 146 . 2 1 20 20 ARG HE H 1 7.439 0.01 . 1 . . . . . . . . 5457 1 147 . 2 1 21 21 GLU H H 1 8.056 0.01 . 1 . . . . . . . . 5457 1 148 . 2 1 21 21 GLU HA H 1 4.095 0.01 . 1 . . . . . . . . 5457 1 149 . 2 1 21 21 GLU HB2 H 1 2.010 0.01 . 1 . . . . . . . . 5457 1 150 . 2 1 21 21 GLU HB3 H 1 2.010 0.01 . 1 . . . . . . . . 5457 1 151 . 2 1 21 21 GLU HG2 H 1 2.251 0.01 . 2 . . . . . . . . 5457 1 152 . 2 1 21 21 GLU HG3 H 1 2.390 0.01 . 2 . . . . . . . . 5457 1 153 . 2 1 22 22 ALA H H 1 7.810 0.01 . 1 . . . . . . . . 5457 1 154 . 2 1 22 22 ALA HA H 1 4.198 0.01 . 1 . . . . . . . . 5457 1 155 . 2 1 22 22 ALA HB1 H 1 1.404 0.01 . 1 . . . . . . . . 5457 1 156 . 2 1 22 22 ALA HB2 H 1 1.404 0.01 . 1 . . . . . . . . 5457 1 157 . 2 1 22 22 ALA HB3 H 1 1.404 0.01 . 1 . . . . . . . . 5457 1 158 . 2 1 23 23 GLU H H 1 7.972 0.01 . 1 . . . . . . . . 5457 1 159 . 2 1 23 23 GLU HA H 1 4.118 0.01 . 1 . . . . . . . . 5457 1 160 . 2 1 23 23 GLU HB2 H 1 1.946 0.01 . 1 . . . . . . . . 5457 1 161 . 2 1 23 23 GLU HB3 H 1 1.946 0.01 . 1 . . . . . . . . 5457 1 162 . 2 1 23 23 GLU HG2 H 1 2.261 0.01 . 2 . . . . . . . . 5457 1 163 . 2 1 23 23 GLU HG3 H 1 2.139 0.01 . 2 . . . . . . . . 5457 1 164 . 2 1 24 24 HIS H H 1 8.181 0.01 . 1 . . . . . . . . 5457 1 165 . 2 1 24 24 HIS HA H 1 4.629 0.01 . 1 . . . . . . . . 5457 1 166 . 2 1 24 24 HIS HB2 H 1 3.132 0.01 . 2 . . . . . . . . 5457 1 167 . 2 1 24 24 HIS HB3 H 1 3.271 0.01 . 2 . . . . . . . . 5457 1 168 . 2 1 24 24 HIS HD2 H 1 7.215 0.01 . 3 . . . . . . . . 5457 1 169 . 2 1 24 24 HIS HE1 H 1 7.470 0.01 . 3 . . . . . . . . 5457 1 stop_ save_