################################### # 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 20048 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $pH_4.8_278_K _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 . _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 '2D 1H-15N HSQC' . . . 20048 1 2 '2D 1H-13C HSQC' . . . 20048 1 3 '2D 1H-1H TOCSY' . . . 20048 1 5 '2D 1H-1H NOESY' . . . 20048 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 CYS HA H 1 4.54 . . 1 . . . . 1 CYS HA . 20048 1 2 . 1 1 1 1 CYS HB2 H 1 3.39 . . 2 . . . . 1 CYS HB2 . 20048 1 3 . 1 1 1 1 CYS HB3 H 1 3.17 . . 2 . . . . 1 CYS HB3 . 20048 1 4 . 1 1 2 2 CYS H H 1 7.79 . . 1 . . . . 2 CYS H . 20048 1 5 . 1 1 2 2 CYS HA H 1 4.87 . . 1 . . . . 2 CYS HA . 20048 1 6 . 1 1 2 2 CYS HB2 H 1 3.81 . . 2 . . . . 2 CYS HB2 . 20048 1 7 . 1 1 2 2 CYS HB3 H 1 3.10 . . 2 . . . . 2 CYS HB3 . 20048 1 8 . 1 1 2 2 CYS CA C 13 53.6 . . 1 . . . . 2 CYS CA . 20048 1 9 . 1 1 2 2 CYS N N 15 118.3 . . 1 . . . . 2 CYS N . 20048 1 10 . 1 1 3 3 ASN H H 1 8.55 . . 1 . . . . 3 ASN H . 20048 1 11 . 1 1 3 3 ASN HA H 1 4.60 . . 1 . . . . 3 ASN HA . 20048 1 12 . 1 1 3 3 ASN HB2 H 1 3.12 . . 2 . . . . 3 ASN HB2 . 20048 1 13 . 1 1 3 3 ASN HB3 H 1 2.82 . . 2 . . . . 3 ASN HB3 . 20048 1 14 . 1 1 3 3 ASN HD21 H 1 7.84 . . 2 . . . . 3 ASN HD21 . 20048 1 15 . 1 1 3 3 ASN HD22 H 1 7.16 . . 2 . . . . 3 ASN HD22 . 20048 1 16 . 1 1 3 3 ASN CA C 13 53.2 . . 1 . . . . 3 ASN CA . 20048 1 17 . 1 1 3 3 ASN N N 15 115.0 . . 5 . . . . 3 ASN N . 20048 1 18 . 1 1 4 4 CYS H H 1 8.85 . . 1 . . . . 4 CYS H . 20048 1 19 . 1 1 4 4 CYS HA H 1 4.16 . . 1 . . . . 4 CYS HA . 20048 1 20 . 1 1 4 4 CYS HB2 H 1 3.22 . . 2 . . . . 4 CYS HB2 . 20048 1 21 . 1 1 4 4 CYS HB3 H 1 2.91 . . 2 . . . . 4 CYS HB3 . 20048 1 22 . 1 1 4 4 CYS CA C 13 57.7 . . 1 . . . . 4 CYS CA . 20048 1 23 . 1 1 4 4 CYS N N 15 125.9 . . 1 . . . . 4 CYS N . 20048 1 24 . 1 1 5 5 SER H H 1 8.60 . . 1 . . . . 5 SER H . 20048 1 25 . 1 1 5 5 SER HA H 1 4.33 . . 1 . . . . 5 SER HA . 20048 1 26 . 1 1 5 5 SER HB2 H 1 3.94 . . 2 . . . . 5 SER HB2 . 20048 1 27 . 1 1 5 5 SER HB3 H 1 3.94 . . 2 . . . . 5 SER HB3 . 20048 1 28 . 1 1 5 5 SER CA C 13 60.3 . . 1 . . . . 5 SER CA . 20048 1 29 . 1 1 5 5 SER N N 15 116.4 . . 1 . . . . 5 SER N . 20048 1 30 . 1 1 6 6 SER H H 1 8.19 . . 1 . . . . 6 SER H . 20048 1 31 . 1 1 6 6 SER HA H 1 4.76 . . 1 . . . . 6 SER HA . 20048 1 32 . 1 1 6 6 SER HB2 H 1 4.33 . . 2 . . . . 6 SER HB2 . 20048 1 33 . 1 1 6 6 SER HB3 H 1 4.14 . . 2 . . . . 6 SER HB3 . 20048 1 34 . 1 1 6 6 SER HG H 1 6.27 . . 1 . . . . 6 SER HG . 20048 1 35 . 1 1 6 6 SER CA C 13 56.0 . . 1 . . . . 6 SER CA . 20048 1 36 . 1 1 6 6 SER N N 15 117.8 . . 1 . . . . 6 SER N . 20048 1 37 . 1 1 7 7 LYS H H 1 9.26 . . 1 . . . . 7 LYS H . 20048 1 38 . 1 1 7 7 LYS HA H 1 3.73 . . 1 . . . . 7 LYS HA . 20048 1 39 . 1 1 7 7 LYS HB2 H 1 1.91 . . 2 . . . . 7 LYS HB2 . 20048 1 40 . 1 1 7 7 LYS HB3 H 1 1.91 . . 2 . . . . 7 LYS HB3 . 20048 1 41 . 1 1 7 7 LYS HD2 H 1 1.75 . . 2 . . . . 7 LYS HD2 . 20048 1 42 . 1 1 7 7 LYS HD3 H 1 1.67 . . 2 . . . . 7 LYS HD3 . 20048 1 43 . 1 1 7 7 LYS HE2 H 1 3.07 . . 2 . . . . 7 LYS HE2 . 20048 1 44 . 1 1 7 7 LYS HE3 H 1 3.07 . . 2 . . . . 7 LYS HE3 . 20048 1 45 . 1 1 7 7 LYS HG2 H 1 1.44 . . 2 . . . . 7 LYS HG2 . 20048 1 46 . 1 1 7 7 LYS HG3 H 1 1.44 . . 2 . . . . 7 LYS HG3 . 20048 1 47 . 1 1 7 7 LYS HZ1 H 1 7.82 . . 1 . . . . 7 LYS QZ . 20048 1 48 . 1 1 7 7 LYS HZ2 H 1 7.82 . . 1 . . . . 7 LYS QZ . 20048 1 49 . 1 1 7 7 LYS HZ3 H 1 7.82 . . 1 . . . . 7 LYS QZ . 20048 1 50 . 1 1 7 7 LYS CA C 13 60.0 . . 1 . . . . 7 LYS CA . 20048 1 51 . 1 1 7 7 LYS N N 15 132.0 . . 1 . . . . 7 LYS N . 20048 1 52 . 1 1 8 8 TRP H H 1 8.54 . . 1 . . . . 8 TRP H . 20048 1 53 . 1 1 8 8 TRP HA H 1 4.30 . . 1 . . . . 8 TRP HA . 20048 1 54 . 1 1 8 8 TRP HB2 H 1 3.44 . . 2 . . . . 8 TRP HB2 . 20048 1 55 . 1 1 8 8 TRP HB3 H 1 3.13 . . 2 . . . . 8 TRP HB3 . 20048 1 56 . 1 1 8 8 TRP HD1 H 1 7.19 . . 1 . . . . 8 TRP HD1 . 20048 1 57 . 1 1 8 8 TRP HE1 H 1 10.06 . . 1 . . . . 8 TRP HE1 . 20048 1 58 . 1 1 8 8 TRP HE3 H 1 7.52 . . 1 . . . . 8 TRP HE3 . 20048 1 59 . 1 1 8 8 TRP HH2 H 1 7.11 . . 4 . . . . 8 TRP HH2 . 20048 1 60 . 1 1 8 8 TRP HZ2 H 1 7.15 . . 1 . . . . 8 TRP HZ2 . 20048 1 61 . 1 1 8 8 TRP HZ3 H 1 7.10 . . 4 . . . . 8 TRP HZ3 . 20048 1 62 . 1 1 8 8 TRP CA C 13 62.2 . . 1 . . . . 8 TRP CA . 20048 1 63 . 1 1 8 8 TRP N N 15 118.1 . . 5 . . . . 8 TRP N . 20048 1 64 . 1 1 9 9 CYS H H 1 7.57 . . 1 . . . . 9 CYS H . 20048 1 65 . 1 1 9 9 CYS HA H 1 4.32 . . 1 . . . . 9 CYS HA . 20048 1 66 . 1 1 9 9 CYS HB2 H 1 3.37 . . 2 . . . . 9 CYS HB2 . 20048 1 67 . 1 1 9 9 CYS HB3 H 1 3.30 . . 2 . . . . 9 CYS HB3 . 20048 1 68 . 1 1 9 9 CYS CA C 13 58.3 . . 1 . . . . 9 CYS CA . 20048 1 69 . 1 1 9 9 CYS N N 15 117.6 . . 5 . . . . 9 CYS N . 20048 1 70 . 1 1 10 10 ARG H H 1 7.96 . . 1 . . . . 10 ARG H . 20048 1 71 . 1 1 10 10 ARG HA H 1 3.81 . . 1 . . . . 10 ARG HA . 20048 1 72 . 1 1 10 10 ARG HB2 H 1 2.00 . . 2 . . . . 10 ARG HB2 . 20048 1 73 . 1 1 10 10 ARG HB3 H 1 1.81 . . 2 . . . . 10 ARG HB3 . 20048 1 74 . 1 1 10 10 ARG HD2 H 1 3.52 . . 2 . . . . 10 ARG HD2 . 20048 1 75 . 1 1 10 10 ARG HD3 H 1 3.19 . . 2 . . . . 10 ARG HD3 . 20048 1 76 . 1 1 10 10 ARG HE H 1 7.57 . . 1 . . . . 10 ARG HE . 20048 1 77 . 1 1 10 10 ARG HG2 H 1 1.97 . . 2 . . . . 10 ARG HG2 . 20048 1 78 . 1 1 10 10 ARG HG3 H 1 1.51 . . 2 . . . . 10 ARG HG3 . 20048 1 79 . 1 1 10 10 ARG CA C 13 60.2 . . 1 . . . . 10 ARG CA . 20048 1 80 . 1 1 10 10 ARG N N 15 119.2 . . 1 . . . . 10 ARG N . 20048 1 81 . 1 1 11 11 ASP H H 1 8.22 . . 1 . . . . 11 ASP H . 20048 1 82 . 1 1 11 11 ASP HA H 1 4.33 . . 1 . . . . 11 ASP HA . 20048 1 83 . 1 1 11 11 ASP HB2 H 1 2.31 . . 2 . . . . 11 ASP HB2 . 20048 1 84 . 1 1 11 11 ASP HB3 H 1 2.04 . . 2 . . . . 11 ASP HB3 . 20048 1 85 . 1 1 11 11 ASP CA C 13 54.5 . . 1 . . . . 11 ASP CA . 20048 1 86 . 1 1 11 11 ASP N N 15 114.2 . . 1 . . . . 11 ASP N . 20048 1 87 . 1 1 12 12 HIS H H 1 7.59 . . 1 . . . . 12 HIS H . 20048 1 88 . 1 1 12 12 HIS HA H 1 4.63 . . 1 . . . . 12 HIS HA . 20048 1 89 . 1 1 12 12 HIS HB2 H 1 3.09 . . 2 . . . . 12 HIS HB2 . 20048 1 90 . 1 1 12 12 HIS HB3 H 1 1.89 . . 2 . . . . 12 HIS HB3 . 20048 1 91 . 1 1 12 12 HIS HD2 H 1 6.73 . . 1 . . . . 12 HIS HD2 . 20048 1 92 . 1 1 12 12 HIS HE1 H 1 7.97 . . 1 . . . . 12 HIS HE1 . 20048 1 93 . 1 1 12 12 HIS CA C 13 55.9 . . 1 . . . . 12 HIS CA . 20048 1 94 . 1 1 12 12 HIS N N 15 114.7 . . 5 . . . . 12 HIS N . 20048 1 95 . 1 1 13 13 SER H H 1 7.70 . . 1 . . . . 13 SER H . 20048 1 96 . 1 1 13 13 SER HA H 1 4.87 . . 1 . . . . 13 SER HA . 20048 1 97 . 1 1 13 13 SER HB2 H 1 4.19 . . 2 . . . . 13 SER HB2 . 20048 1 98 . 1 1 13 13 SER HB3 H 1 4.02 . . 2 . . . . 13 SER HB3 . 20048 1 99 . 1 1 13 13 SER CA C 13 58.2 . . 1 . . . . 13 SER CA . 20048 1 100 . 1 1 13 13 SER N N 15 115.9 . . 1 . . . . 13 SER N . 20048 1 101 . 1 1 14 14 ARG H H 1 9.07 . . 1 . . . . 14 ARG H . 20048 1 102 . 1 1 14 14 ARG HA H 1 4.75 . . 1 . . . . 14 ARG HA . 20048 1 103 . 1 1 14 14 ARG HB2 H 1 2.16 . . 2 . . . . 14 ARG HB2 . 20048 1 104 . 1 1 14 14 ARG HB3 H 1 2.16 . . 2 . . . . 14 ARG HB3 . 20048 1 105 . 1 1 14 14 ARG HD2 H 1 3.21 . . 2 . . . . 14 ARG HD2 . 20048 1 106 . 1 1 14 14 ARG HD3 H 1 3.21 . . 2 . . . . 14 ARG HD3 . 20048 1 107 . 1 1 14 14 ARG HE H 1 7.24 . . 1 . . . . 14 ARG HE . 20048 1 108 . 1 1 14 14 ARG HG2 H 1 1.67 . . 2 . . . . 14 ARG HG2 . 20048 1 109 . 1 1 14 14 ARG HG3 H 1 1.67 . . 2 . . . . 14 ARG HG3 . 20048 1 110 . 1 1 14 14 ARG CA C 13 55.5 . . 1 . . . . 14 ARG CA . 20048 1 111 . 1 1 14 14 ARG N N 15 120.3 . . 1 . . . . 14 ARG N . 20048 1 112 . 1 1 15 15 CYS H H 1 8.26 . . 1 . . . . 15 CYS H . 20048 1 113 . 1 1 15 15 CYS HA H 1 4.69 . . 1 . . . . 15 CYS HA . 20048 1 114 . 1 1 15 15 CYS HB2 H 1 3.49 . . 2 . . . . 15 CYS HB2 . 20048 1 115 . 1 1 15 15 CYS HB3 H 1 3.12 . . 2 . . . . 15 CYS HB3 . 20048 1 116 . 1 1 15 15 CYS CA C 13 56.8 . . 1 . . . . 15 CYS CA . 20048 1 117 . 1 1 15 15 CYS N N 15 115.5 . . 1 . . . . 15 CYS N . 20048 1 118 . 1 1 16 16 CYS H H 1 8.58 . . 1 . . . . 16 CYS H . 20048 1 119 . 1 1 16 16 CYS HA H 1 4.96 . . 1 . . . . 16 CYS HA . 20048 1 120 . 1 1 16 16 CYS HB2 H 1 3.28 . . 2 . . . . 16 CYS HB2 . 20048 1 121 . 1 1 16 16 CYS HB3 H 1 2.86 . . 2 . . . . 16 CYS HB3 . 20048 1 122 . 1 1 16 16 CYS N N 15 120.7 . . 1 . . . . 16 CYS N . 20048 1 stop_ save_