################################### # 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 18510 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _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 DQF-COSY' . . . 18510 1 2 '2D 1H-1H NOESY' . . . 18510 1 3 '2D 1H-1H TOCSY' . . . 18510 1 4 '2D 1H-13C HSQC' . . . 18510 1 5 '2D 1H-13C HSQC-TOCSY' . . . 18510 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 4.031 0.020 . 1 . . . 1 1 CYS HA . 18510 1 2 . 1 1 1 1 CYS HB2 H 1 2.627 0.020 . 1 . . . 1 1 CYS HB2 . 18510 1 3 . 1 1 1 1 CYS HB3 H 1 2.627 0.020 . 1 . . . 1 1 CYS HB3 . 18510 1 4 . 1 1 1 1 CYS CA C 13 50.68 0.300 . 1 . . . 1 1 CYS CA . 18510 1 5 . 1 1 1 1 CYS CB C 13 40.00 0.300 . 1 . . . 1 1 CYS CB . 18510 1 6 . 1 1 2 2 ASN H H 1 8.461 0.020 . 1 . . . 1 2 ASN H . 18510 1 7 . 1 1 2 2 ASN HA H 1 4.205 0.020 . 1 . . . 1 2 ASN HA . 18510 1 8 . 1 1 2 2 ASN HB2 H 1 2.287 0.020 . 2 . . . 1 2 ASN HB2 . 18510 1 9 . 1 1 2 2 ASN HB3 H 1 2.175 0.020 . 2 . . . 1 2 ASN HB3 . 18510 1 10 . 1 1 2 2 ASN HD21 H 1 6.495 0.020 . 1 . . . 1 2 ASN HD21 . 18510 1 11 . 1 1 2 2 ASN HD22 H 1 6.495 0.020 . 1 . . . 1 2 ASN HD22 . 18510 1 12 . 1 1 2 2 ASN CA C 13 49.78 0.300 . 1 . . . 1 2 ASN CA . 18510 1 13 . 1 1 2 2 ASN CB C 13 35.90 0.300 . 1 . . . 1 2 ASN CB . 18510 1 14 . 1 1 3 3 CYS H H 1 8.353 0.020 . 1 . . . 1 3 CYS H . 18510 1 15 . 1 1 3 3 CYS HA H 1 4.184 0.020 . 1 . . . 1 3 CYS HA . 18510 1 16 . 1 1 3 3 CYS HB2 H 1 2.236 0.020 . 2 . . . 1 3 CYS HB2 . 18510 1 17 . 1 1 3 3 CYS HB3 H 1 2.627 0.020 . 2 . . . 1 3 CYS HB3 . 18510 1 18 . 1 1 3 3 CYS CA C 13 51.53 0.300 . 1 . . . 1 3 CYS CA . 18510 1 19 . 1 1 3 3 CYS CB C 13 37.60 0.300 . 1 . . . 1 3 CYS CB . 18510 1 20 . 1 1 4 4 SER H H 1 7.829 0.020 . 1 . . . 1 4 SER H . 18510 1 21 . 1 1 4 4 SER HA H 1 3.876 0.020 . 1 . . . 1 4 SER HA . 18510 1 22 . 1 1 4 4 SER HB2 H 1 3.250 0.020 . 2 . . . 1 4 SER HB2 . 18510 1 23 . 1 1 4 4 SER HB3 H 1 3.341 0.020 . 2 . . . 1 4 SER HB3 . 18510 1 24 . 1 1 4 4 SER CA C 13 55.10 0.300 . 1 . . . 1 4 SER CA . 18510 1 25 . 1 1 4 4 SER CB C 13 60.06 0.300 . 1 . . . 1 4 SER CB . 18510 1 26 . 1 1 5 5 ARG H H 1 8.119 0.020 . 1 . . . 1 5 ARG H . 18510 1 27 . 1 1 5 5 ARG HA H 1 3.479 0.020 . 1 . . . 1 5 ARG HA . 18510 1 28 . 1 1 5 5 ARG HB2 H 1 0.931 0.020 . 2 . . . 1 5 ARG HB2 . 18510 1 29 . 1 1 5 5 ARG HB3 H 1 1.002 0.020 . 2 . . . 1 5 ARG HB3 . 18510 1 30 . 1 1 5 5 ARG HG2 H 1 0.528 0.020 . 2 . . . 1 5 ARG HG2 . 18510 1 31 . 1 1 5 5 ARG HG3 H 1 0.610 0.020 . 2 . . . 1 5 ARG HG3 . 18510 1 32 . 1 1 5 5 ARG HD2 H 1 2.349 0.020 . 1 . . . 1 5 ARG HD2 . 18510 1 33 . 1 1 5 5 ARG HD3 H 1 2.349 0.020 . 1 . . . 1 5 ARG HD3 . 18510 1 34 . 1 1 5 5 ARG CA C 13 54.40 0.300 . 1 . . . 1 5 ARG CA . 18510 1 35 . 1 1 5 5 ARG CB C 13 27.09 0.300 . 1 . . . 1 5 ARG CB . 18510 1 36 . 1 1 5 5 ARG CG C 13 24.07 0.300 . 1 . . . 1 5 ARG CG . 18510 1 37 . 1 1 5 5 ARG CD C 13 39.97 0.300 . 1 . . . 1 5 ARG CD . 18510 1 38 . 1 1 6 6 TRP H H 1 7.443 0.020 . 1 . . . 1 6 TRP H . 18510 1 39 . 1 1 6 6 TRP HA H 1 4.114 0.020 . 1 . . . 1 6 TRP HA . 18510 1 40 . 1 1 6 6 TRP HB2 H 1 2.637 0.020 . 2 . . . 1 6 TRP HB2 . 18510 1 41 . 1 1 6 6 TRP HB3 H 1 2.833 0.020 . 2 . . . 1 6 TRP HB3 . 18510 1 42 . 1 1 6 6 TRP HE3 H 1 7.018 0.020 . 1 . . . 1 6 TRP HE3 . 18510 1 43 . 1 1 6 6 TRP HZ2 H 1 6.673 0.020 . 1 . . . 1 6 TRP HZ2 . 18510 1 44 . 1 1 6 6 TRP HZ3 H 1 6.573 0.020 . 1 . . . 1 6 TRP HZ3 . 18510 1 45 . 1 1 6 6 TRP CA C 13 54.22 0.300 . 1 . . . 1 6 TRP CA . 18510 1 46 . 1 1 6 6 TRP CB C 13 40.00 0.300 . 1 . . . 1 6 TRP CB . 18510 1 47 . 1 1 6 6 TRP CE3 C 13 117.7 0.300 . 1 . . . 1 6 TRP CE3 . 18510 1 48 . 1 1 6 6 TRP CZ2 C 13 114.3 0.300 . 1 . . . 1 6 TRP CZ2 . 18510 1 49 . 1 1 6 6 TRP CZ3 C 13 121.7 0.300 . 1 . . . 1 6 TRP CZ3 . 18510 1 50 . 1 1 7 7 ALA H H 1 7.176 0.020 . 1 . . . 1 7 ALA H . 18510 1 51 . 1 1 7 7 ALA HA H 1 3.671 0.020 . 1 . . . 1 7 ALA HA . 18510 1 52 . 1 1 7 7 ALA HB1 H 1 0.795 0.020 . 1 . . . 1 7 ALA HB1 . 18510 1 53 . 1 1 7 7 ALA HB2 H 1 0.795 0.020 . 1 . . . 1 7 ALA HB2 . 18510 1 54 . 1 1 7 7 ALA HB3 H 1 0.795 0.020 . 1 . . . 1 7 ALA HB3 . 18510 1 55 . 1 1 7 7 ALA CA C 13 49.50 0.300 . 1 . . . 1 7 ALA CA . 18510 1 56 . 1 1 7 7 ALA CB C 13 16.30 0.300 . 1 . . . 1 7 ALA CB . 18510 1 57 . 1 1 8 8 ARG H H 1 7.849 0.020 . 1 . . . 1 8 ARG H . 18510 1 58 . 1 1 8 8 ARG HA H 1 3.587 0.020 . 1 . . . 1 8 ARG HA . 18510 1 59 . 1 1 8 8 ARG HB2 H 1 1.251 0.020 . 1 . . . 1 8 ARG HB2 . 18510 1 60 . 1 1 8 8 ARG HB3 H 1 1.251 0.020 . 1 . . . 1 8 ARG HB3 . 18510 1 61 . 1 1 8 8 ARG HG2 H 1 1.104 0.020 . 1 . . . 1 8 ARG HG2 . 18510 1 62 . 1 1 8 8 ARG HG3 H 1 1.104 0.020 . 1 . . . 1 8 ARG HG3 . 18510 1 63 . 1 1 8 8 ARG HD2 H 1 2.631 0.020 . 1 . . . 1 8 ARG HD2 . 18510 1 64 . 1 1 8 8 ARG HD3 H 1 2.631 0.020 . 1 . . . 1 8 ARG HD3 . 18510 1 65 . 1 1 8 8 ARG CA C 13 54.30 0.300 . 1 . . . 1 8 ARG CA . 18510 1 66 . 1 1 8 8 ARG CB C 13 27.10 0.300 . 1 . . . 1 8 ARG CB . 18510 1 67 . 1 1 8 8 ARG CG C 13 24.10 0.300 . 1 . . . 1 8 ARG CG . 18510 1 68 . 1 1 8 8 ARG CD C 13 40.00 0.300 . 1 . . . 1 8 ARG CD . 18510 1 69 . 1 1 9 9 ASP H H 1 7.641 0.020 . 1 . . . 1 9 ASP H . 18510 1 70 . 1 1 9 9 ASP HA H 1 4.003 0.020 . 1 . . . 1 9 ASP HA . 18510 1 71 . 1 1 9 9 ASP HB2 H 1 2.074 0.020 . 1 . . . 1 9 ASP HB2 . 18510 1 72 . 1 1 9 9 ASP HB3 H 1 2.074 0.020 . 1 . . . 1 9 ASP HB3 . 18510 1 73 . 1 1 9 9 ASP CA C 13 51.01 0.300 . 1 . . . 1 9 ASP CA . 18510 1 74 . 1 1 9 9 ASP CB C 13 37.80 0.300 . 1 . . . 1 9 ASP CB . 18510 1 75 . 1 1 10 10 HIS H H 1 7.712 0.020 . 1 . . . 1 10 HIS H . 18510 1 76 . 1 1 10 10 HIS HA H 1 3.989 0.020 . 1 . . . 1 10 HIS HA . 18510 1 77 . 1 1 10 10 HIS HB2 H 1 2.434 0.020 . 2 . . . 1 10 HIS HB2 . 18510 1 78 . 1 1 10 10 HIS HB3 H 1 2.677 0.020 . 2 . . . 1 10 HIS HB3 . 18510 1 79 . 1 1 10 10 HIS HD1 H 1 9.673 0.020 . 1 . . . 1 10 HIS HD1 . 18510 1 80 . 1 1 10 10 HIS HD2 H 1 6.878 0.020 . 1 . . . 1 10 HIS HD2 . 18510 1 81 . 1 1 10 10 HIS HE1 H 1 6.652 0.020 . 1 . . . 1 10 HIS HE1 . 18510 1 82 . 1 1 10 10 HIS CA C 13 50.89 0.300 . 1 . . . 1 10 HIS CA . 18510 1 83 . 1 1 10 10 HIS CB C 13 40.10 0.300 . 1 . . . 1 10 HIS CB . 18510 1 84 . 1 1 10 10 HIS CD2 C 13 111.3 0.300 . 1 . . . 1 10 HIS CD2 . 18510 1 85 . 1 1 10 10 HIS CE1 C 13 125.6 0.300 . 1 . . . 1 10 HIS CE1 . 18510 1 86 . 1 1 11 11 SER H H 1 7.768 0.020 . 1 . . . 1 11 SER H . 18510 1 87 . 1 1 11 11 SER HA H 1 3.867 0.020 . 1 . . . 1 11 SER HA . 18510 1 88 . 1 1 11 11 SER HB2 H 1 3.394 0.020 . 2 . . . 1 11 SER HB2 . 18510 1 89 . 1 1 11 11 SER HB3 H 1 3.434 0.020 . 2 . . . 1 11 SER HB3 . 18510 1 90 . 1 1 11 11 SER CA C 13 55.84 0.300 . 1 . . . 1 11 SER CA . 18510 1 91 . 1 1 11 11 SER CB C 13 60.09 0.300 . 1 . . . 1 11 SER CB . 18510 1 92 . 1 1 12 12 ARG H H 1 8.180 0.020 . 1 . . . 1 12 ARG H . 18510 1 93 . 1 1 12 12 ARG HA H 1 3.669 0.020 . 1 . . . 1 12 ARG HA . 18510 1 94 . 1 1 12 12 ARG HB2 H 1 1.292 0.020 . 2 . . . 1 12 ARG HB2 . 18510 1 95 . 1 1 12 12 ARG HB3 H 1 1.338 0.020 . 2 . . . 1 12 ARG HB3 . 18510 1 96 . 1 1 12 12 ARG HG2 H 1 1.111 0.020 . 1 . . . 1 12 ARG HG2 . 18510 1 97 . 1 1 12 12 ARG HG3 H 1 1.111 0.020 . 1 . . . 1 12 ARG HG3 . 18510 1 98 . 1 1 12 12 ARG HD2 H 1 2.644 0.020 . 1 . . . 1 12 ARG HD2 . 18510 1 99 . 1 1 12 12 ARG HD3 H 1 2.644 0.020 . 1 . . . 1 12 ARG HD3 . 18510 1 100 . 1 1 12 12 ARG CA C 13 54.58 0.300 . 1 . . . 1 12 ARG CA . 18510 1 101 . 1 1 12 12 ARG CB C 13 26.90 0.300 . 1 . . . 1 12 ARG CB . 18510 1 102 . 1 1 12 12 ARG CG C 13 24.20 0.300 . 1 . . . 1 12 ARG CG . 18510 1 103 . 1 1 12 12 ARG CD C 13 40.00 0.300 . 1 . . . 1 12 ARG CD . 18510 1 104 . 1 1 13 13 CYS H H 1 7.897 0.020 . 1 . . . 1 13 CYS H . 18510 1 105 . 1 1 13 13 CYS HA H 1 4.014 0.020 . 1 . . . 1 13 CYS HA . 18510 1 106 . 1 1 13 13 CYS HB2 H 1 2.575 0.020 . 2 . . . 1 13 CYS HB2 . 18510 1 107 . 1 1 13 13 CYS HB3 H 1 2.677 0.020 . 2 . . . 1 13 CYS HB3 . 18510 1 108 . 1 1 13 13 CYS CA C 13 53.66 0.300 . 1 . . . 1 13 CYS CA . 18510 1 109 . 1 1 13 13 CYS CB C 13 40.10 0.300 . 1 . . . 1 13 CYS CB . 18510 1 110 . 1 1 14 14 CYS H H 1 7.558 0.020 . 1 . . . 1 14 CYS H . 18510 1 111 . 1 1 14 14 CYS HA H 1 3.940 0.020 . 1 . . . 1 14 CYS HA . 18510 1 112 . 1 1 14 14 CYS HB2 H 1 2.364 0.020 . 2 . . . 1 14 CYS HB2 . 18510 1 113 . 1 1 14 14 CYS HB3 H 1 2.653 0.020 . 2 . . . 1 14 CYS HB3 . 18510 1 114 . 1 1 14 14 CYS CA C 13 52.66 0.300 . 1 . . . 1 14 CYS CA . 18510 1 115 . 1 1 14 14 CYS CB C 13 40.10 0.300 . 1 . . . 1 14 CYS CB . 18510 1 stop_ save_