################################### # 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 6326 _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 . 6326 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 ALA HA H 1 3.860 0.000 . . . . . . . . . . 6326 1 2 . 1 1 1 1 ALA HB1 H 1 1.272 0.002 . . . . . . . . . . 6326 1 3 . 1 1 1 1 ALA HB2 H 1 1.272 0.002 . . . . . . . . . . 6326 1 4 . 1 1 1 1 ALA HB3 H 1 1.272 0.002 . . . . . . . . . . 6326 1 5 . 1 1 2 2 VAL H H 1 8.958 0.002 . . . . . . . . . . 6326 1 6 . 1 1 2 2 VAL HA H 1 2.117 0.004 . . . . . . . . . . 6326 1 7 . 1 1 2 2 VAL HB H 1 1.574 0.002 . . . . . . . . . . 6326 1 8 . 1 1 2 2 VAL HG11 H 1 0.856 0.003 . . . . . . . . . . 6326 1 9 . 1 1 2 2 VAL HG12 H 1 0.856 0.003 . . . . . . . . . . 6326 1 10 . 1 1 2 2 VAL HG13 H 1 0.856 0.003 . . . . . . . . . . 6326 1 11 . 1 1 2 2 VAL HG21 H 1 0.483 0.003 . . . . . . . . . . 6326 1 12 . 1 1 2 2 VAL HG22 H 1 0.483 0.003 . . . . . . . . . . 6326 1 13 . 1 1 2 2 VAL HG23 H 1 0.483 0.003 . . . . . . . . . . 6326 1 14 . 1 1 3 3 TYR HA H 1 4.180 0.001 . . . . . . . . . . 6326 1 15 . 1 1 3 3 TYR HB2 H 1 2.614 0.002 . . . . . . . . . . 6326 1 16 . 1 1 3 3 TYR HD1 H 1 6.686 0.001 . . . . . . . . . . 6326 1 17 . 1 1 3 3 TYR HE1 H 1 6.557 0.001 . . . . . . . . . . 6326 1 18 . 1 1 4 4 TYR H H 1 7.248 0.000 . . . . . . . . . . 6326 1 19 . 1 1 4 4 TYR HA H 1 4.778 0.001 . . . . . . . . . . 6326 1 20 . 1 1 4 4 TYR HB2 H 1 3.323 0.000 . . . . . . . . . . 6326 1 21 . 1 1 4 4 TYR HB3 H 1 2.815 0.000 . . . . . . . . . . 6326 1 22 . 1 1 4 4 TYR HD1 H 1 7.097 0.001 . . . . . . . . . . 6326 1 23 . 1 1 4 4 TYR HE1 H 1 6.862 0.003 . . . . . . . . . . 6326 1 24 . 1 1 5 5 CYS H H 1 7.422 0.001 . . . . . . . . . . 6326 1 25 . 1 1 5 5 CYS HA H 1 4.116 0.002 . . . . . . . . . . 6326 1 26 . 1 1 5 5 CYS HB2 H 1 2.860 0.002 . . . . . . . . . . 6326 1 27 . 1 1 5 5 CYS HB3 H 1 2.779 0.004 . . . . . . . . . . 6326 1 28 . 1 1 6 6 ILE HA H 1 4.383 0.001 . . . . . . . . . . 6326 1 29 . 1 1 6 6 ILE HB H 1 2.266 0.001 . . . . . . . . . . 6326 1 30 . 1 1 6 6 ILE HG21 H 1 1.139 0.000 . . . . . . . . . . 6326 1 31 . 1 1 6 6 ILE HG22 H 1 1.139 0.000 . . . . . . . . . . 6326 1 32 . 1 1 6 6 ILE HG23 H 1 1.139 0.000 . . . . . . . . . . 6326 1 33 . 1 1 6 6 ILE HG12 H 1 1.481 0.008 . . . . . . . . . . 6326 1 34 . 1 1 6 6 ILE HG13 H 1 1.367 0.000 . . . . . . . . . . 6326 1 35 . 1 1 6 6 ILE HD11 H 1 0.975 0.003 . . . . . . . . . . 6326 1 36 . 1 1 6 6 ILE HD12 H 1 0.975 0.003 . . . . . . . . . . 6326 1 37 . 1 1 6 6 ILE HD13 H 1 0.975 0.003 . . . . . . . . . . 6326 1 38 . 1 1 7 7 LEU H H 1 9.136 0.001 . . . . . . . . . . 6326 1 39 . 1 1 7 7 LEU HA H 1 4.766 0.002 . . . . . . . . . . 6326 1 40 . 1 1 7 7 LEU HB2 H 1 2.256 0.002 . . . . . . . . . . 6326 1 41 . 1 1 7 7 LEU HG H 1 1.457 0.002 . . . . . . . . . . 6326 1 42 . 1 1 7 7 LEU HD11 H 1 0.733 0.002 . . . . . . . . . . 6326 1 43 . 1 1 7 7 LEU HD12 H 1 0.733 0.002 . . . . . . . . . . 6326 1 44 . 1 1 7 7 LEU HD13 H 1 0.733 0.002 . . . . . . . . . . 6326 1 45 . 1 1 7 7 LEU HD21 H 1 0.361 0.001 . . . . . . . . . . 6326 1 46 . 1 1 7 7 LEU HD22 H 1 0.361 0.001 . . . . . . . . . . 6326 1 47 . 1 1 7 7 LEU HD23 H 1 0.361 0.001 . . . . . . . . . . 6326 1 48 . 1 1 8 8 PRO HA H 1 4.280 0.001 . . . . . . . . . . 6326 1 49 . 1 1 8 8 PRO HB2 H 1 2.346 0.002 . . . . . . . . . . 6326 1 50 . 1 1 8 8 PRO HB3 H 1 1.940 0.001 . . . . . . . . . . 6326 1 51 . 1 1 8 8 PRO HG2 H 1 2.113 0.001 . . . . . . . . . . 6326 1 52 . 1 1 8 8 PRO HG3 H 1 2.060 0.001 . . . . . . . . . . 6326 1 53 . 1 1 8 8 PRO HD2 H 1 4.198 0.002 . . . . . . . . . . 6326 1 54 . 1 1 8 8 PRO HD3 H 1 3.875 0.001 . . . . . . . . . . 6326 1 55 . 1 1 9 9 LYS H H 1 9.005 0.001 . . . . . . . . . . 6326 1 56 . 1 1 9 9 LYS HA H 1 4.021 0.002 . . . . . . . . . . 6326 1 57 . 1 1 9 9 LYS HB2 H 1 1.931 0.001 . . . . . . . . . . 6326 1 58 . 1 1 9 9 LYS HG2 H 1 1.815 0.002 . . . . . . . . . . 6326 1 59 . 1 1 9 9 LYS HD2 H 1 1.674 0.005 . . . . . . . . . . 6326 1 60 . 1 1 9 9 LYS HE2 H 1 2.967 0.002 . . . . . . . . . . 6326 1 61 . 1 1 10 10 CYS H H 1 7.324 0.000 . . . . . . . . . . 6326 1 62 . 1 1 10 10 CYS HA H 1 4.123 0.003 . . . . . . . . . . 6326 1 63 . 1 1 10 10 CYS HB2 H 1 3.666 0.002 . . . . . . . . . . 6326 1 64 . 1 1 10 10 CYS HB3 H 1 2.951 0.001 . . . . . . . . . . 6326 1 65 . 1 1 11 11 ALA HA H 1 4.128 0.000 . . . . . . . . . . 6326 1 66 . 1 1 11 11 ALA HB1 H 1 1.378 0.000 . . . . . . . . . . 6326 1 67 . 1 1 11 11 ALA HB2 H 1 1.378 0.000 . . . . . . . . . . 6326 1 68 . 1 1 11 11 ALA HB3 H 1 1.378 0.000 . . . . . . . . . . 6326 1 69 . 1 1 12 12 ALA H H 1 8.067 0.000 . . . . . . . . . . 6326 1 70 . 1 1 12 12 ALA HA H 1 4.040 0.000 . . . . . . . . . . 6326 1 71 . 1 1 12 12 ALA HB1 H 1 1.390 0.000 . . . . . . . . . . 6326 1 72 . 1 1 12 12 ALA HB2 H 1 1.390 0.000 . . . . . . . . . . 6326 1 73 . 1 1 12 12 ALA HB3 H 1 1.390 0.000 . . . . . . . . . . 6326 1 74 . 1 1 13 13 ALA H H 1 7.394 0.000 . . . . . . . . . . 6326 1 75 . 1 1 13 13 ALA HA H 1 4.152 0.000 . . . . . . . . . . 6326 1 76 . 1 1 13 13 ALA HB1 H 1 1.549 0.001 . . . . . . . . . . 6326 1 77 . 1 1 13 13 ALA HB2 H 1 1.549 0.001 . . . . . . . . . . 6326 1 78 . 1 1 13 13 ALA HB3 H 1 1.549 0.001 . . . . . . . . . . 6326 1 79 . 1 1 14 14 ALA H H 1 7.864 0.000 . . . . . . . . . . 6326 1 80 . 1 1 14 14 ALA HA H 1 3.667 0.001 . . . . . . . . . . 6326 1 81 . 1 1 14 14 ALA HB1 H 1 1.386 0.004 . . . . . . . . . . 6326 1 82 . 1 1 14 14 ALA HB2 H 1 1.386 0.004 . . . . . . . . . . 6326 1 83 . 1 1 14 14 ALA HB3 H 1 1.386 0.004 . . . . . . . . . . 6326 1 84 . 1 1 15 15 ASN H H 1 8.813 0.001 . . . . . . . . . . 6326 1 85 . 1 1 15 15 ASN HA H 1 4.914 0.002 . . . . . . . . . . 6326 1 86 . 1 1 15 15 ASN HB2 H 1 3.037 0.002 . . . . . . . . . . 6326 1 87 . 1 1 15 15 ASN HB3 H 1 2.534 0.002 . . . . . . . . . . 6326 1 88 . 1 1 15 15 ASN HD21 H 1 7.856 0.002 . . . . . . . . . . 6326 1 89 . 1 1 15 15 ASN HD22 H 1 7.093 0.000 . . . . . . . . . . 6326 1 90 . 1 1 16 16 VAL H H 1 8.905 0.000 . . . . . . . . . . 6326 1 91 . 1 1 16 16 VAL HA H 1 3.435 0.002 . . . . . . . . . . 6326 1 92 . 1 1 16 16 VAL HB H 1 2.014 0.001 . . . . . . . . . . 6326 1 93 . 1 1 16 16 VAL HG11 H 1 1.100 0.001 . . . . . . . . . . 6326 1 94 . 1 1 16 16 VAL HG12 H 1 1.100 0.001 . . . . . . . . . . 6326 1 95 . 1 1 16 16 VAL HG13 H 1 1.100 0.001 . . . . . . . . . . 6326 1 96 . 1 1 16 16 VAL HG21 H 1 0.986 0.002 . . . . . . . . . . 6326 1 97 . 1 1 16 16 VAL HG22 H 1 0.986 0.002 . . . . . . . . . . 6326 1 98 . 1 1 16 16 VAL HG23 H 1 0.986 0.002 . . . . . . . . . . 6326 1 99 . 1 1 17 17 ALA H H 1 8.589 0.001 . . . . . . . . . . 6326 1 100 . 1 1 17 17 ALA HA H 1 4.100 0.000 . . . . . . . . . . 6326 1 101 . 1 1 17 17 ALA HB1 H 1 1.466 0.001 . . . . . . . . . . 6326 1 102 . 1 1 17 17 ALA HB2 H 1 1.466 0.001 . . . . . . . . . . 6326 1 103 . 1 1 17 17 ALA HB3 H 1 1.466 0.001 . . . . . . . . . . 6326 1 104 . 1 1 18 18 ALA H H 1 7.999 0.001 . . . . . . . . . . 6326 1 105 . 1 1 18 18 ALA HA H 1 4.116 0.002 . . . . . . . . . . 6326 1 106 . 1 1 18 18 ALA HB1 H 1 1.459 0.000 . . . . . . . . . . 6326 1 107 . 1 1 18 18 ALA HB2 H 1 1.459 0.000 . . . . . . . . . . 6326 1 108 . 1 1 18 18 ALA HB3 H 1 1.459 0.000 . . . . . . . . . . 6326 1 109 . 1 1 19 19 HIS H H 1 7.792 0.001 . . . . . . . . . . 6326 1 110 . 1 1 19 19 HIS HA H 1 3.745 0.001 . . . . . . . . . . 6326 1 111 . 1 1 19 19 HIS HB2 H 1 3.011 0.001 . . . . . . . . . . 6326 1 112 . 1 1 19 19 HIS HB3 H 1 2.910 0.000 . . . . . . . . . . 6326 1 113 . 1 1 19 19 HIS HD2 H 1 6.785 0.002 . . . . . . . . . . 6326 1 114 . 1 1 19 19 HIS HE1 H 1 7.708 0.002 . . . . . . . . . . 6326 1 115 . 1 1 20 20 THR H H 1 8.009 0.002 . . . . . . . . . . 6326 1 116 . 1 1 20 20 THR HA H 1 3.583 0.003 . . . . . . . . . . 6326 1 117 . 1 1 20 20 THR HB H 1 4.209 0.001 . . . . . . . . . . 6326 1 118 . 1 1 20 20 THR HG21 H 1 1.265 0.000 . . . . . . . . . . 6326 1 119 . 1 1 20 20 THR HG22 H 1 1.265 0.000 . . . . . . . . . . 6326 1 120 . 1 1 20 20 THR HG23 H 1 1.265 0.000 . . . . . . . . . . 6326 1 121 . 1 1 21 21 THR H H 1 6.898 0.000 . . . . . . . . . . 6326 1 122 . 1 1 21 21 THR HA H 1 3.997 0.002 . . . . . . . . . . 6326 1 123 . 1 1 21 21 THR HB H 1 4.204 0.003 . . . . . . . . . . 6326 1 124 . 1 1 21 21 THR HG21 H 1 1.313 0.000 . . . . . . . . . . 6326 1 125 . 1 1 21 21 THR HG22 H 1 1.313 0.000 . . . . . . . . . . 6326 1 126 . 1 1 21 21 THR HG23 H 1 1.313 0.000 . . . . . . . . . . 6326 1 127 . 1 1 22 22 HIS H H 1 7.119 0.001 . . . . . . . . . . 6326 1 128 . 1 1 22 22 HIS HA H 1 4.885 0.001 . . . . . . . . . . 6326 1 129 . 1 1 22 22 HIS HB2 H 1 3.510 0.000 . . . . . . . . . . 6326 1 130 . 1 1 22 22 HIS HB3 H 1 2.712 0.000 . . . . . . . . . . 6326 1 131 . 1 1 22 22 HIS HD2 H 1 6.447 0.001 . . . . . . . . . . 6326 1 132 . 1 1 22 22 HIS HE1 H 1 7.903 0.001 . . . . . . . . . . 6326 1 133 . 1 1 23 23 CYS H H 1 6.798 0.002 . . . . . . . . . . 6326 1 134 . 1 1 23 23 CYS HA H 1 3.949 0.002 . . . . . . . . . . 6326 1 135 . 1 1 23 23 CYS HB2 H 1 2.393 0.003 . . . . . . . . . . 6326 1 136 . 1 1 23 23 CYS HB3 H 1 2.087 0.002 . . . . . . . . . . 6326 1 137 . 1 1 24 24 PHE H H 1 8.256 0.003 . . . . . . . . . . 6326 1 138 . 1 1 24 24 PHE HA H 1 4.928 0.003 . . . . . . . . . . 6326 1 139 . 1 1 24 24 PHE HB2 H 1 3.240 0.000 . . . . . . . . . . 6326 1 140 . 1 1 24 24 PHE HB3 H 1 3.089 0.002 . . . . . . . . . . 6326 1 141 . 1 1 24 24 PHE HD1 H 1 7.322 0.001 . . . . . . . . . . 6326 1 142 . 1 1 24 24 PHE HE1 H 1 7.383 0.002 . . . . . . . . . . 6326 1 143 . 1 1 25 25 LYS H H 1 8.108 0.001 . . . . . . . . . . 6326 1 144 . 1 1 25 25 LYS HA H 1 4.201 0.002 . . . . . . . . . . 6326 1 145 . 1 1 25 25 LYS HB2 H 1 1.690 0.000 . . . . . . . . . . 6326 1 146 . 1 1 25 25 LYS HG2 H 1 1.274 0.001 . . . . . . . . . . 6326 1 147 . 1 1 25 25 LYS HD2 H 1 1.817 0.000 . . . . . . . . . . 6326 1 148 . 1 1 25 25 LYS HE2 H 1 3.589 0.408 . . . . . . . . . . 6326 1 stop_ save_