################################### # 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_Hb4061a _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_Hb4061a _Assigned_chem_shift_list.Entry_ID 6360 _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 . 6360 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 LYS HA H 1 4.087 0.02 . 1 . . . . . . . . 6360 1 2 . 1 1 1 1 LYS HB3 H 1 1.896 0.02 . 2 . . . . . . . . 6360 1 3 . 1 1 1 1 LYS HG2 H 1 1.360 0.02 . 2 . . . . . . . . 6360 1 4 . 1 1 1 1 LYS HD2 H 1 1.692 0.02 . 2 . . . . . . . . 6360 1 5 . 1 1 2 2 THR H H 1 8.254 0.02 . 1 . . . . . . . . 6360 1 6 . 1 1 2 2 THR HA H 1 4.359 0.02 . 1 . . . . . . . . 6360 1 7 . 1 1 2 2 THR HB H 1 4.007 0.02 . 1 . . . . . . . . 6360 1 8 . 1 1 2 2 THR HG21 H 1 1.081 0.02 . 1 . . . . . . . . 6360 1 9 . 1 1 2 2 THR HG22 H 1 1.081 0.02 . 1 . . . . . . . . 6360 1 10 . 1 1 2 2 THR HG23 H 1 1.081 0.02 . 1 . . . . . . . . 6360 1 11 . 1 1 3 3 TYR H H 1 8.074 0.02 . 1 . . . . . . . . 6360 1 12 . 1 1 3 3 TYR HA H 1 4.368 0.02 . 1 . . . . . . . . 6360 1 13 . 1 1 3 3 TYR HB3 H 1 2.720 0.02 . 2 . . . . . . . . 6360 1 14 . 1 1 3 3 TYR HE2 H 1 7.051 0.02 . 3 . . . . . . . . 6360 1 15 . 1 1 3 3 TYR HD2 H 1 6.753 0.02 . 3 . . . . . . . . 6360 1 16 . 1 1 4 4 PHE H H 1 7.821 0.02 . 1 . . . . . . . . 6360 1 17 . 1 1 4 4 PHE HA H 1 4.862 0.02 . 1 . . . . . . . . 6360 1 18 . 1 1 4 4 PHE HB3 H 1 2.996 0.02 . 2 . . . . . . . . 6360 1 19 . 1 1 4 4 PHE HB2 H 1 3.153 0.02 . 2 . . . . . . . . 6360 1 20 . 1 1 4 4 PHE HE2 H 1 7.246 0.02 . 3 . . . . . . . . 6360 1 21 . 1 1 4 4 PHE HD2 H 1 7.118 0.02 . 3 . . . . . . . . 6360 1 22 . 1 1 5 5 PRO HA H 1 4.266 0.02 . 1 . . . . . . . . 6360 1 23 . 1 1 5 5 PRO HB3 H 1 1.861 0.02 . 2 . . . . . . . . 6360 1 24 . 1 1 5 5 PRO HB2 H 1 2.110 0.02 . 2 . . . . . . . . 6360 1 25 . 1 1 5 5 PRO HG3 H 1 1.783 0.02 . 2 . . . . . . . . 6360 1 26 . 1 1 5 5 PRO HG2 H 1 1.573 0.02 . 2 . . . . . . . . 6360 1 27 . 1 1 5 5 PRO HD3 H 1 3.552 0.02 . 2 . . . . . . . . 6360 1 28 . 1 1 5 5 PRO HD2 H 1 3.487 0.02 . 2 . . . . . . . . 6360 1 29 . 1 1 6 6 HIS H H 1 8.103 0.02 . 1 . . . . . . . . 6360 1 30 . 1 1 6 6 HIS HA H 1 4.643 0.02 . 1 . . . . . . . . 6360 1 31 . 1 1 6 6 HIS HB3 H 1 3.180 0.02 . 2 . . . . . . . . 6360 1 32 . 1 1 6 6 HIS HD2 H 1 8.590 0.02 . 3 . . . . . . . . 6360 1 33 . 1 1 6 6 HIS HE2 H 1 7.232 0.02 . 3 . . . . . . . . 6360 1 34 . 1 1 7 7 PHE H H 1 7.859 0.02 . 1 . . . . . . . . 6360 1 35 . 1 1 7 7 PHE HA H 1 4.637 0.02 . 1 . . . . . . . . 6360 1 36 . 1 1 7 7 PHE HB3 H 1 3.185 0.02 . 2 . . . . . . . . 6360 1 37 . 1 1 7 7 PHE HB2 H 1 2.997 0.02 . 2 . . . . . . . . 6360 1 38 . 1 1 7 7 PHE HZ H 1 7.229 0.02 . 1 . . . . . . . . 6360 1 39 . 1 1 7 7 PHE HE2 H 1 7.293 0.02 . 3 . . . . . . . . 6360 1 40 . 1 1 7 7 PHE HD2 H 1 7.145 0.02 . 3 . . . . . . . . 6360 1 41 . 1 1 8 8 ASP H H 1 8.295 0.02 . 1 . . . . . . . . 6360 1 42 . 1 1 8 8 ASP HA H 1 4.754 0.02 . 1 . . . . . . . . 6360 1 43 . 1 1 8 8 ASP HB3 H 1 2.770 0.02 . 2 . . . . . . . . 6360 1 44 . 1 1 8 8 ASP HB2 H 1 2.951 0.02 . 2 . . . . . . . . 6360 1 45 . 1 1 9 9 LEU H H 1 7.981 0.02 . 1 . . . . . . . . 6360 1 46 . 1 1 9 9 LEU HA H 1 4.313 0.02 . 1 . . . . . . . . 6360 1 47 . 1 1 9 9 LEU HB3 H 1 1.704 0.02 . 2 . . . . . . . . 6360 1 48 . 1 1 9 9 LEU HB2 H 1 1.624 0.02 . 2 . . . . . . . . 6360 1 49 . 1 1 9 9 LEU HD11 H 1 0.950 0.02 . 2 . . . . . . . . 6360 1 50 . 1 1 9 9 LEU HD12 H 1 0.950 0.02 . 2 . . . . . . . . 6360 1 51 . 1 1 9 9 LEU HD13 H 1 0.950 0.02 . 2 . . . . . . . . 6360 1 52 . 1 1 9 9 LEU HD21 H 1 0.897 0.02 . 2 . . . . . . . . 6360 1 53 . 1 1 9 9 LEU HD22 H 1 0.897 0.02 . 2 . . . . . . . . 6360 1 54 . 1 1 9 9 LEU HD23 H 1 0.897 0.02 . 2 . . . . . . . . 6360 1 55 . 1 1 10 10 SER H H 1 8.125 0.02 . 1 . . . . . . . . 6360 1 56 . 1 1 10 10 SER HA H 1 4.404 0.02 . 1 . . . . . . . . 6360 1 57 . 1 1 10 10 SER HB3 H 1 3.858 0.02 . 2 . . . . . . . . 6360 1 58 . 1 1 11 11 HIS H H 1 8.211 0.02 . 1 . . . . . . . . 6360 1 59 . 1 1 11 11 HIS HA H 1 4.724 0.02 . 1 . . . . . . . . 6360 1 60 . 1 1 11 11 HIS HB3 H 1 3.321 0.02 . 2 . . . . . . . . 6360 1 61 . 1 1 11 11 HIS HB2 H 1 3.216 0.02 . 2 . . . . . . . . 6360 1 62 . 1 1 11 11 HIS HD2 H 1 8.696 0.02 . 3 . . . . . . . . 6360 1 63 . 1 1 11 11 HIS HE2 H 1 7.397 0.02 . 3 . . . . . . . . 6360 1 64 . 1 1 12 12 GLY H H 1 8.300 0.02 . 1 . . . . . . . . 6360 1 65 . 1 1 12 12 GLY HA3 H 1 4.007 0.02 . 2 . . . . . . . . 6360 1 66 . 1 1 13 13 SER H H 1 8.147 0.02 . 1 . . . . . . . . 6360 1 67 . 1 1 13 13 SER HA H 1 4.439 0.02 . 1 . . . . . . . . 6360 1 68 . 1 1 13 13 SER HB3 H 1 3.908 0.02 . 2 . . . . . . . . 6360 1 69 . 1 1 14 14 ALA H H 1 8.100 0.02 . 1 . . . . . . . . 6360 1 70 . 1 1 14 14 ALA HA H 1 4.325 0.02 . 1 . . . . . . . . 6360 1 71 . 1 1 14 14 ALA HB1 H 1 1.416 0.02 . 1 . . . . . . . . 6360 1 72 . 1 1 14 14 ALA HB2 H 1 1.416 0.02 . 1 . . . . . . . . 6360 1 73 . 1 1 14 14 ALA HB3 H 1 1.416 0.02 . 1 . . . . . . . . 6360 1 74 . 1 1 15 15 GLN H H 1 8.053 0.02 . 1 . . . . . . . . 6360 1 75 . 1 1 15 15 GLN HA H 1 4.426 0.02 . 1 . . . . . . . . 6360 1 76 . 1 1 15 15 GLN HB3 H 1 2.113 0.02 . 2 . . . . . . . . 6360 1 77 . 1 1 15 15 GLN HB2 H 1 2.020 0.02 . 2 . . . . . . . . 6360 1 78 . 1 1 15 15 GLN HG2 H 1 2.358 0.02 . 2 . . . . . . . . 6360 1 79 . 1 1 15 15 GLN HE21 H 1 6.693 0.02 . 2 . . . . . . . . 6360 1 80 . 1 1 15 15 GLN HE22 H 1 7.379 0.02 . 2 . . . . . . . . 6360 1 81 . 1 1 16 16 VAL H H 1 7.919 0.02 . 1 . . . . . . . . 6360 1 82 . 1 1 16 16 VAL HA H 1 4.019 0.02 . 1 . . . . . . . . 6360 1 83 . 1 1 16 16 VAL HB H 1 2.150 0.02 . 1 . . . . . . . . 6360 1 84 . 1 1 16 16 VAL HG11 H 1 0.965 0.02 . 2 . . . . . . . . 6360 1 85 . 1 1 16 16 VAL HG12 H 1 0.965 0.02 . 2 . . . . . . . . 6360 1 86 . 1 1 16 16 VAL HG13 H 1 0.965 0.02 . 2 . . . . . . . . 6360 1 87 . 1 1 17 17 LYS H H 1 7.992 0.02 . 1 . . . . . . . . 6360 1 88 . 1 1 17 17 LYS HA H 1 4.231 0.02 . 1 . . . . . . . . 6360 1 89 . 1 1 17 17 LYS HB3 H 1 1.872 0.02 . 2 . . . . . . . . 6360 1 90 . 1 1 17 17 LYS HB2 H 1 1.802 0.02 . 2 . . . . . . . . 6360 1 91 . 1 1 17 17 LYS HG2 H 1 1.459 0.02 . 2 . . . . . . . . 6360 1 92 . 1 1 17 17 LYS HD2 H 1 1.708 0.02 . 2 . . . . . . . . 6360 1 93 . 1 1 17 17 LYS HE2 H 1 3.008 0.02 . 2 . . . . . . . . 6360 1 94 . 1 1 17 17 LYS HZ1 H 1 7.259 0.02 . 1 . . . . . . . . 6360 1 95 . 1 1 17 17 LYS HZ2 H 1 7.259 0.02 . 1 . . . . . . . . 6360 1 96 . 1 1 17 17 LYS HZ3 H 1 7.259 0.02 . 1 . . . . . . . . 6360 1 97 . 1 1 18 18 GLY H H 1 8.176 0.02 . 1 . . . . . . . . 6360 1 98 . 1 1 18 18 GLY HA3 H 1 3.860 0.02 . 2 . . . . . . . . 6360 1 99 . 1 1 18 18 GLY HA2 H 1 3.938 0.02 . 2 . . . . . . . . 6360 1 100 . 1 1 19 19 HIS H H 1 8.153 0.02 . 1 . . . . . . . . 6360 1 101 . 1 1 19 19 HIS HA H 1 4.660 0.02 . 1 . . . . . . . . 6360 1 102 . 1 1 19 19 HIS HB3 H 1 3.256 0.02 . 2 . . . . . . . . 6360 1 103 . 1 1 19 19 HIS HB2 H 1 3.340 0.02 . 2 . . . . . . . . 6360 1 104 . 1 1 19 19 HIS HD2 H 1 8.643 0.02 . 3 . . . . . . . . 6360 1 105 . 1 1 19 19 HIS HE2 H 1 7.356 0.02 . 3 . . . . . . . . 6360 1 106 . 1 1 20 20 GLY H H 1 8.300 0.02 . 1 . . . . . . . . 6360 1 107 . 1 1 20 20 GLY HA2 H 1 4.007 0.02 . 2 . . . . . . . . 6360 1 108 . 1 1 21 21 ALA H H 1 8.100 0.02 . 1 . . . . . . . . 6360 1 109 . 1 1 21 21 ALA HA H 1 4.325 0.02 . 1 . . . . . . . . 6360 1 110 . 1 1 21 21 ALA HB1 H 1 1.416 0.02 . 1 . . . . . . . . 6360 1 111 . 1 1 21 21 ALA HB2 H 1 1.416 0.02 . 1 . . . . . . . . 6360 1 112 . 1 1 21 21 ALA HB3 H 1 1.416 0.02 . 1 . . . . . . . . 6360 1 113 . 1 1 22 22 LYS H H 1 8.018 0.02 . 1 . . . . . . . . 6360 1 114 . 1 1 22 22 LYS HA H 1 4.244 0.02 . 1 . . . . . . . . 6360 1 115 . 1 1 22 22 LYS HB3 H 1 1.872 0.02 . 2 . . . . . . . . 6360 1 116 . 1 1 22 22 LYS HB2 H 1 1.802 0.02 . 2 . . . . . . . . 6360 1 117 . 1 1 22 22 LYS HG2 H 1 1.500 0.02 . 2 . . . . . . . . 6360 1 118 . 1 1 22 22 LYS HD2 H 1 1.708 0.02 . 2 . . . . . . . . 6360 1 119 . 1 1 22 22 LYS HE2 H 1 3.019 0.02 . 2 . . . . . . . . 6360 1 120 . 1 1 22 22 LYS HZ1 H 1 7.412 0.02 . 1 . . . . . . . . 6360 1 121 . 1 1 22 22 LYS HZ2 H 1 7.412 0.02 . 1 . . . . . . . . 6360 1 122 . 1 1 22 22 LYS HZ3 H 1 7.412 0.02 . 1 . . . . . . . . 6360 1 123 . 1 1 23 23 NH2 HN1 H 1 7.287 0.02 . 2 . . . . . . . . 6360 1 124 . 1 1 23 23 NH2 HN2 H 1 6.910 0.02 . 2 . . . . . . . . 6360 1 stop_ save_