################################### # 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 5197 _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 . 5197 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 ASN CA C 13 52.3 . . 1 . . . . . . . . 5197 1 2 . 1 1 1 1 ASN HA H 1 4.46 . . 1 . . . . . . . . 5197 1 3 . 1 1 1 1 ASN HB2 H 1 3.08 . . 2 . . . . . . . . 5197 1 4 . 1 1 1 1 ASN HB3 H 1 3.02 . . 2 . . . . . . . . 5197 1 5 . 1 1 1 1 ASN HD21 H 1 7.84 . . 2 . . . . . . . . 5197 1 6 . 1 1 1 1 ASN HD22 H 1 7.14 . . 2 . . . . . . . . 5197 1 7 . 1 1 2 2 ASP H H 1 9.02 . . 1 . . . . . . . . 5197 1 8 . 1 1 2 2 ASP CA C 13 55.2 . . 1 . . . . . . . . 5197 1 9 . 1 1 2 2 ASP HA H 1 4.74 . . 1 . . . . . . . . 5197 1 10 . 1 1 2 2 ASP HB2 H 1 2.85 . . 1 . . . . . . . . 5197 1 11 . 1 1 2 2 ASP HB3 H 1 2.85 . . 1 . . . . . . . . 5197 1 12 . 1 1 3 3 TRP H H 1 8.38 . . 1 . . . . . . . . 5197 1 13 . 1 1 3 3 TRP CA C 13 58.9 . . 1 . . . . . . . . 5197 1 14 . 1 1 3 3 TRP HA H 1 4.61 . . 1 . . . . . . . . 5197 1 15 . 1 1 3 3 TRP HB2 H 1 3.46 . . 1 . . . . . . . . 5197 1 16 . 1 1 3 3 TRP HB3 H 1 3.46 . . 1 . . . . . . . . 5197 1 17 . 1 1 3 3 TRP HD1 H 1 7.41 . . 1 . . . . . . . . 5197 1 18 . 1 1 3 3 TRP HE3 H 1 7.68 . . 1 . . . . . . . . 5197 1 19 . 1 1 3 3 TRP HE1 H 1 10.30 . . 1 . . . . . . . . 5197 1 20 . 1 1 3 3 TRP HZ3 H 1 7.21 . . 1 . . . . . . . . 5197 1 21 . 1 1 3 3 TRP HZ2 H 1 7.58 . . 1 . . . . . . . . 5197 1 22 . 1 1 3 3 TRP HH2 H 1 7.30 . . 1 . . . . . . . . 5197 1 23 . 1 1 4 4 GLU H H 1 8.30 . . 1 . . . . . . . . 5197 1 24 . 1 1 4 4 GLU CA C 13 57.5 . . 1 . . . . . . . . 5197 1 25 . 1 1 4 4 GLU HA H 1 4.15 . . 1 . . . . . . . . 5197 1 26 . 1 1 4 4 GLU HB2 H 1 2.15 . . 2 . . . . . . . . 5197 1 27 . 1 1 4 4 GLU HB3 H 1 2.06 . . 2 . . . . . . . . 5197 1 28 . 1 1 4 4 GLU HG2 H 1 2.34 . . 1 . . . . . . . . 5197 1 29 . 1 1 4 4 GLU HG3 H 1 2.34 . . 1 . . . . . . . . 5197 1 30 . 1 1 5 5 ASP H H 1 8.30 . . 1 . . . . . . . . 5197 1 31 . 1 1 5 5 ASP CA C 13 55.2 . . 1 . . . . . . . . 5197 1 32 . 1 1 5 5 ASP HA H 1 4.66 . . 1 . . . . . . . . 5197 1 33 . 1 1 5 5 ASP HB2 H 1 2.92 . . 1 . . . . . . . . 5197 1 34 . 1 1 5 5 ASP HB3 H 1 2.92 . . 1 . . . . . . . . 5197 1 35 . 1 1 6 6 ARG H H 1 8.19 . . 1 . . . . . . . . 5197 1 36 . 1 1 6 6 ARG CA C 13 57.8 . . 1 . . . . . . . . 5197 1 37 . 1 1 6 6 ARG HA H 1 4.20 . . 1 . . . . . . . . 5197 1 38 . 1 1 6 6 ARG HB2 H 1 1.83 . . 1 . . . . . . . . 5197 1 39 . 1 1 6 6 ARG HB3 H 1 1.83 . . 1 . . . . . . . . 5197 1 40 . 1 1 6 6 ARG HG2 H 1 1.54 . . 1 . . . . . . . . 5197 1 41 . 1 1 6 6 ARG HG3 H 1 1.54 . . 1 . . . . . . . . 5197 1 42 . 1 1 6 6 ARG HD2 H 1 3.17 . . 1 . . . . . . . . 5197 1 43 . 1 1 6 6 ARG HD3 H 1 3.17 . . 1 . . . . . . . . 5197 1 44 . 1 1 6 6 ARG HE H 1 7.33 . . 1 . . . . . . . . 5197 1 45 . 1 1 7 7 TYR H H 1 8.24 . . 1 . . . . . . . . 5197 1 46 . 1 1 7 7 TYR CA C 13 59.2 . . 1 . . . . . . . . 5197 1 47 . 1 1 7 7 TYR HA H 1 4.46 . . 1 . . . . . . . . 5197 1 48 . 1 1 7 7 TYR HB2 H 1 2.87 . . 2 . . . . . . . . 5197 1 49 . 1 1 7 7 TYR HB3 H 1 3.09 . . 2 . . . . . . . . 5197 1 50 . 1 1 7 7 TYR HD1 H 1 7.07 . . 1 . . . . . . . . 5197 1 51 . 1 1 7 7 TYR HD2 H 1 7.07 . . 1 . . . . . . . . 5197 1 52 . 1 1 7 7 TYR HE1 H 1 6.92 . . 1 . . . . . . . . 5197 1 53 . 1 1 7 7 TYR HE2 H 1 6.92 . . 1 . . . . . . . . 5197 1 54 . 1 1 8 8 TYR H H 1 8.20 . . 1 . . . . . . . . 5197 1 55 . 1 1 8 8 TYR CA C 13 59.3 . . 1 . . . . . . . . 5197 1 56 . 1 1 8 8 TYR HA H 1 4.51 . . 1 . . . . . . . . 5197 1 57 . 1 1 8 8 TYR HB2 H 1 3.21 . . 1 . . . . . . . . 5197 1 58 . 1 1 8 8 TYR HB3 H 1 3.21 . . 1 . . . . . . . . 5197 1 59 . 1 1 8 8 TYR HD1 H 1 7.26 . . 1 . . . . . . . . 5197 1 60 . 1 1 8 8 TYR HD2 H 1 7.26 . . 1 . . . . . . . . 5197 1 61 . 1 1 8 8 TYR HE1 H 1 6.98 . . 1 . . . . . . . . 5197 1 62 . 1 1 8 8 TYR HE2 H 1 6.98 . . 1 . . . . . . . . 5197 1 63 . 1 1 9 9 ARG H H 1 8.17 . . 1 . . . . . . . . 5197 1 64 . 1 1 9 9 ARG CA C 13 57.2 . . 1 . . . . . . . . 5197 1 65 . 1 1 9 9 ARG HA H 1 4.26 . . 1 . . . . . . . . 5197 1 66 . 1 1 9 9 ARG HB2 H 1 1.97 . . 1 . . . . . . . . 5197 1 67 . 1 1 9 9 ARG HB3 H 1 1.97 . . 1 . . . . . . . . 5197 1 68 . 1 1 9 9 ARG HG2 H 1 1.80 . . 2 . . . . . . . . 5197 1 69 . 1 1 9 9 ARG HG3 H 1 1.74 . . 2 . . . . . . . . 5197 1 70 . 1 1 9 9 ARG HD2 H 1 3.33 . . 1 . . . . . . . . 5197 1 71 . 1 1 9 9 ARG HD3 H 1 3.33 . . 1 . . . . . . . . 5197 1 72 . 1 1 9 9 ARG HE H 1 7.46 . . 1 . . . . . . . . 5197 1 73 . 1 1 10 10 GLU H H 1 8.38 . . 1 . . . . . . . . 5197 1 74 . 1 1 10 10 GLU CA C 13 57.1 . . 1 . . . . . . . . 5197 1 75 . 1 1 10 10 GLU HA H 1 4.30 . . 1 . . . . . . . . 5197 1 76 . 1 1 10 10 GLU HB2 H 1 2.20 . . 2 . . . . . . . . 5197 1 77 . 1 1 10 10 GLU HB3 H 1 2.13 . . 2 . . . . . . . . 5197 1 78 . 1 1 10 10 GLU HG2 H 1 2.54 . . 2 . . . . . . . . 5197 1 79 . 1 1 10 10 GLU HG3 H 1 2.49 . . 2 . . . . . . . . 5197 1 80 . 1 1 11 11 ASN H H 1 8.27 . . 1 . . . . . . . . 5197 1 81 . 1 1 11 11 ASN CA C 13 53.7 . . 1 . . . . . . . . 5197 1 82 . 1 1 11 11 ASN HA H 1 4.76 . . 1 . . . . . . . . 5197 1 83 . 1 1 11 11 ASN HB2 H 1 2.76 . . 2 . . . . . . . . 5197 1 84 . 1 1 11 11 ASN HB3 H 1 2.87 . . 2 . . . . . . . . 5197 1 85 . 1 1 11 11 ASN HD21 H 1 7.56 . . 2 . . . . . . . . 5197 1 86 . 1 1 11 11 ASN HD22 H 1 7.01 . . 2 . . . . . . . . 5197 1 87 . 1 1 12 12 MET H H 1 8.16 . . 1 . . . . . . . . 5197 1 88 . 1 1 12 12 MET CA C 13 56.2 . . 1 . . . . . . . . 5197 1 89 . 1 1 12 12 MET HA H 1 4.41 . . 1 . . . . . . . . 5197 1 90 . 1 1 12 12 MET HB2 H 1 2.04 . . 1 . . . . . . . . 5197 1 91 . 1 1 12 12 MET HB3 H 1 2.04 . . 1 . . . . . . . . 5197 1 92 . 1 1 12 12 MET HG2 H 1 2.46 . . 1 . . . . . . . . 5197 1 93 . 1 1 12 12 MET HG3 H 1 2.46 . . 1 . . . . . . . . 5197 1 94 . 1 1 13 13 TYR H H 1 8.19 . . 1 . . . . . . . . 5197 1 95 . 1 1 13 13 TYR CA C 13 57.9 . . 1 . . . . . . . . 5197 1 96 . 1 1 13 13 TYR HA H 1 4.63 . . 1 . . . . . . . . 5197 1 97 . 1 1 13 13 TYR HB2 H 1 3.14 . . 2 . . . . . . . . 5197 1 98 . 1 1 13 13 TYR HB3 H 1 3.07 . . 2 . . . . . . . . 5197 1 99 . 1 1 13 13 TYR HD1 H 1 7.21 . . 1 . . . . . . . . 5197 1 100 . 1 1 13 13 TYR HD2 H 1 7.21 . . 1 . . . . . . . . 5197 1 101 . 1 1 13 13 TYR HE1 H 1 6.94 . . 1 . . . . . . . . 5197 1 102 . 1 1 13 13 TYR HE2 H 1 6.94 . . 1 . . . . . . . . 5197 1 103 . 1 1 14 14 ARG H H 1 7.93 . . 1 . . . . . . . . 5197 1 104 . 1 1 14 14 ARG CA C 13 55.5 . . 1 . . . . . . . . 5197 1 105 . 1 1 14 14 ARG HA H 1 4.36 . . 1 . . . . . . . . 5197 1 106 . 1 1 14 14 ARG HB2 H 1 1.74 . . 1 . . . . . . . . 5197 1 107 . 1 1 14 14 ARG HB3 H 1 1.74 . . 1 . . . . . . . . 5197 1 108 . 1 1 14 14 ARG HG2 H 1 1.54 . . 1 . . . . . . . . 5197 1 109 . 1 1 14 14 ARG HG3 H 1 1.54 . . 1 . . . . . . . . 5197 1 110 . 1 1 14 14 ARG HD2 H 1 3.20 . . 1 . . . . . . . . 5197 1 111 . 1 1 14 14 ARG HD3 H 1 3.20 . . 1 . . . . . . . . 5197 1 112 . 1 1 14 14 ARG HE H 1 7.27 . . 1 . . . . . . . . 5197 1 113 . 1 1 15 15 TYR H H 1 8.34 . . 1 . . . . . . . . 5197 1 114 . 1 1 15 15 TYR CA C 13 55.5 . . 1 . . . . . . . . 5197 1 115 . 1 1 15 15 TYR HA H 1 4.92 . . 1 . . . . . . . . 5197 1 116 . 1 1 15 15 TYR HB2 H 1 3.19 . . 2 . . . . . . . . 5197 1 117 . 1 1 15 15 TYR HB3 H 1 3.06 . . 2 . . . . . . . . 5197 1 118 . 1 1 15 15 TYR HD1 H 1 7.34 . . 1 . . . . . . . . 5197 1 119 . 1 1 15 15 TYR HD2 H 1 7.34 . . 1 . . . . . . . . 5197 1 120 . 1 1 15 15 TYR HE1 H 1 7.01 . . 1 . . . . . . . . 5197 1 121 . 1 1 15 15 TYR HE2 H 1 7.01 . . 1 . . . . . . . . 5197 1 122 . 1 1 16 16 PRO CA C 13 64.0 . . 1 . . . . . . . . 5197 1 123 . 1 1 16 16 PRO HA H 1 4.52 . . 1 . . . . . . . . 5197 1 124 . 1 1 16 16 PRO HB2 H 1 2.39 . . 2 . . . . . . . . 5197 1 125 . 1 1 16 16 PRO HB3 H 1 2.08 . . 2 . . . . . . . . 5197 1 126 . 1 1 16 16 PRO HG2 H 1 2.12 . . 1 . . . . . . . . 5197 1 127 . 1 1 16 16 PRO HG3 H 1 2.12 . . 1 . . . . . . . . 5197 1 128 . 1 1 16 16 PRO HD2 H 1 3.93 . . 2 . . . . . . . . 5197 1 129 . 1 1 16 16 PRO HD3 H 1 3.69 . . 2 . . . . . . . . 5197 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 5197 _Assigned_chem_shift_list.ID 2 _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 . 5197 2 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 12 12 MET H H 1 8.18 . . 1 . . . . . . . . 5197 2 2 . 2 1 12 12 MET HA H 1 4.44 . . 1 . . . . . . . . 5197 2 3 . 2 1 12 12 MET HB2 H 1 2.04 . . 1 . . . . . . . . 5197 2 4 . 2 1 12 12 MET HB3 H 1 2.04 . . 1 . . . . . . . . 5197 2 5 . 2 1 12 12 MET HG2 H 1 2.47 . . 1 . . . . . . . . 5197 2 6 . 2 1 12 12 MET HG3 H 1 2.47 . . 1 . . . . . . . . 5197 2 7 . 2 1 13 13 TYR H H 1 8.23 . . 1 . . . . . . . . 5197 2 8 . 2 1 13 13 TYR HA H 1 4.70 . . 1 . . . . . . . . 5197 2 9 . 2 1 13 13 TYR HB2 H 1 3.20 . . 2 . . . . . . . . 5197 2 10 . 2 1 13 13 TYR HB3 H 1 3.11 . . 2 . . . . . . . . 5197 2 11 . 2 1 13 13 TYR HD1 H 1 7.22 . . 1 . . . . . . . . 5197 2 12 . 2 1 13 13 TYR HD2 H 1 7.22 . . 1 . . . . . . . . 5197 2 13 . 2 1 13 13 TYR HE1 H 1 6.95 . . 1 . . . . . . . . 5197 2 14 . 2 1 13 13 TYR HE2 H 1 6.95 . . 1 . . . . . . . . 5197 2 15 . 2 1 14 14 ARG H H 1 8.04 . . 1 . . . . . . . . 5197 2 16 . 2 1 14 14 ARG HA H 1 4.42 . . 1 . . . . . . . . 5197 2 17 . 2 1 14 14 ARG HB2 H 1 1.80 . . 1 . . . . . . . . 5197 2 18 . 2 1 14 14 ARG HB3 H 1 1.80 . . 1 . . . . . . . . 5197 2 19 . 2 1 14 14 ARG HG2 H 1 1.62 . . 1 . . . . . . . . 5197 2 20 . 2 1 14 14 ARG HG3 H 1 1.62 . . 1 . . . . . . . . 5197 2 21 . 2 1 14 14 ARG HD2 H 1 3.28 . . 1 . . . . . . . . 5197 2 22 . 2 1 14 14 ARG HD3 H 1 3.28 . . 1 . . . . . . . . 5197 2 23 . 2 1 14 14 ARG HE H 1 7.31 . . 1 . . . . . . . . 5197 2 24 . 2 1 15 15 TYR H H 1 8.40 . . 1 . . . . . . . . 5197 2 25 . 2 1 15 15 TYR HA H 1 4.65 . . 1 . . . . . . . . 5197 2 26 . 2 1 15 15 TYR HB2 H 1 3.06 . . 2 . . . . . . . . 5197 2 27 . 2 1 15 15 TYR HB3 H 1 3.04 . . 2 . . . . . . . . 5197 2 28 . 2 1 15 15 TYR HD1 H 1 7.29 . . 1 . . . . . . . . 5197 2 29 . 2 1 15 15 TYR HD2 H 1 7.29 . . 1 . . . . . . . . 5197 2 30 . 2 1 15 15 TYR HE1 H 1 7.03 . . 1 . . . . . . . . 5197 2 31 . 2 1 15 15 TYR HE2 H 1 7.03 . . 1 . . . . . . . . 5197 2 32 . 2 1 16 16 PRO HA H 1 3.91 . . 1 . . . . . . . . 5197 2 33 . 2 1 16 16 PRO HB2 H 1 2.09 . . 2 . . . . . . . . 5197 2 34 . 2 1 16 16 PRO HB3 H 1 1.84 . . 2 . . . . . . . . 5197 2 35 . 2 1 16 16 PRO HG2 H 1 1.91 . . 1 . . . . . . . . 5197 2 36 . 2 1 16 16 PRO HG3 H 1 1.91 . . 1 . . . . . . . . 5197 2 37 . 2 1 16 16 PRO HD2 H 1 3.66 . . 2 . . . . . . . . 5197 2 38 . 2 1 16 16 PRO HD3 H 1 3.51 . . 2 . . . . . . . . 5197 2 stop_ save_ ################################### # 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_3 _Assigned_chem_shift_list.Entry_ID 5197 _Assigned_chem_shift_list.ID 3 _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 . . 2 $sample_2 . 5197 3 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 ASN CA C 13 52.3 . . 1 . . . . . . . . 5197 3 2 . 1 1 1 1 ASN HA H 1 4.47 . . 1 . . . . . . . . 5197 3 3 . 1 1 1 1 ASN HB2 H 1 3.17 . . 2 . . . . . . . . 5197 3 4 . 1 1 1 1 ASN HB3 H 1 3.07 . . 2 . . . . . . . . 5197 3 5 . 1 1 1 1 ASN HD21 H 1 7.87 . . 2 . . . . . . . . 5197 3 6 . 1 1 1 1 ASN HD22 H 1 7.14 . . 2 . . . . . . . . 5197 3 7 . 1 1 2 2 ASP H H 1 9.03 . . 1 . . . . . . . . 5197 3 8 . 1 1 2 2 ASP CA C 13 55.5 . . 1 . . . . . . . . 5197 3 9 . 1 1 2 2 ASP HA H 1 4.72 . . 1 . . . . . . . . 5197 3 10 . 1 1 2 2 ASP HB2 H 1 2.85 . . 1 . . . . . . . . 5197 3 11 . 1 1 2 2 ASP HB3 H 1 2.85 . . 1 . . . . . . . . 5197 3 12 . 1 1 3 3 TRP H H 1 8.36 . . 1 . . . . . . . . 5197 3 13 . 1 1 3 3 TRP CA C 13 59.3 . . 1 . . . . . . . . 5197 3 14 . 1 1 3 3 TRP HA H 1 4.57 . . 1 . . . . . . . . 5197 3 15 . 1 1 3 3 TRP HB2 H 1 3.49 . . 1 . . . . . . . . 5197 3 16 . 1 1 3 3 TRP HB3 H 1 3.49 . . 1 . . . . . . . . 5197 3 17 . 1 1 3 3 TRP HD1 H 1 7.41 . . 1 . . . . . . . . 5197 3 18 . 1 1 3 3 TRP HE3 H 1 7.68 . . 1 . . . . . . . . 5197 3 19 . 1 1 3 3 TRP HE1 H 1 10.27 . . 1 . . . . . . . . 5197 3 20 . 1 1 3 3 TRP HZ3 H 1 7.18 . . 1 . . . . . . . . 5197 3 21 . 1 1 3 3 TRP HZ2 H 1 7.57 . . 1 . . . . . . . . 5197 3 22 . 1 1 3 3 TRP HH2 H 1 7.26 . . 1 . . . . . . . . 5197 3 23 . 1 1 4 4 GLU H H 1 8.32 . . 1 . . . . . . . . 5197 3 24 . 1 1 4 4 GLU CA C 13 58.0 . . 1 . . . . . . . . 5197 3 25 . 1 1 4 4 GLU HA H 1 4.10 . . 1 . . . . . . . . 5197 3 26 . 1 1 4 4 GLU HB2 H 1 2.19 . . 2 . . . . . . . . 5197 3 27 . 1 1 4 4 GLU HB3 H 1 2.11 . . 2 . . . . . . . . 5197 3 28 . 1 1 4 4 GLU HG2 H 1 2.38 . . 1 . . . . . . . . 5197 3 29 . 1 1 4 4 GLU HG3 H 1 2.38 . . 1 . . . . . . . . 5197 3 30 . 1 1 5 5 ASP H H 1 8.26 . . 1 . . . . . . . . 5197 3 31 . 1 1 5 5 ASP CA C 13 55.7 . . 1 . . . . . . . . 5197 3 32 . 1 1 5 5 ASP HA H 1 4.67 . . 1 . . . . . . . . 5197 3 33 . 1 1 5 5 ASP HB2 H 1 2.94 . . 1 . . . . . . . . 5197 3 34 . 1 1 5 5 ASP HB3 H 1 2.94 . . 1 . . . . . . . . 5197 3 35 . 1 1 6 6 ARG H H 1 8.13 . . 1 . . . . . . . . 5197 3 36 . 1 1 6 6 ARG CA C 13 58.3 . . 1 . . . . . . . . 5197 3 37 . 1 1 6 6 ARG HA H 1 4.17 . . 1 . . . . . . . . 5197 3 38 . 1 1 6 6 ARG HB2 H 1 1.87 . . 1 . . . . . . . . 5197 3 39 . 1 1 6 6 ARG HB3 H 1 1.87 . . 1 . . . . . . . . 5197 3 40 . 1 1 6 6 ARG HG2 H 1 1.62 . . 2 . . . . . . . . 5197 3 41 . 1 1 6 6 ARG HG3 H 1 1.56 . . 2 . . . . . . . . 5197 3 42 . 1 1 6 6 ARG HD2 H 1 3.18 . . 1 . . . . . . . . 5197 3 43 . 1 1 6 6 ARG HD3 H 1 3.18 . . 1 . . . . . . . . 5197 3 44 . 1 1 6 6 ARG HE H 1 7.38 . . 1 . . . . . . . . 5197 3 45 . 1 1 7 7 TYR H H 1 8.24 . . 1 . . . . . . . . 5197 3 46 . 1 1 7 7 TYR CA C 13 59.8 . . 1 . . . . . . . . 5197 3 47 . 1 1 7 7 TYR HA H 1 4.37 . . 1 . . . . . . . . 5197 3 48 . 1 1 7 7 TYR HB2 H 1 2.83 . . 2 . . . . . . . . 5197 3 49 . 1 1 7 7 TYR HB3 H 1 3.05 . . 2 . . . . . . . . 5197 3 50 . 1 1 7 7 TYR HD1 H 1 7.03 . . 1 . . . . . . . . 5197 3 51 . 1 1 7 7 TYR HD2 H 1 7.03 . . 1 . . . . . . . . 5197 3 52 . 1 1 7 7 TYR HE1 H 1 6.91 . . 1 . . . . . . . . 5197 3 53 . 1 1 7 7 TYR HE2 H 1 6.91 . . 1 . . . . . . . . 5197 3 54 . 1 1 8 8 TYR H H 1 8.26 . . 1 . . . . . . . . 5197 3 55 . 1 1 8 8 TYR CA C 13 59.8 . . 1 . . . . . . . . 5197 3 56 . 1 1 8 8 TYR HA H 1 4.46 . . 1 . . . . . . . . 5197 3 57 . 1 1 8 8 TYR HB2 H 1 3.24 . . 1 . . . . . . . . 5197 3 58 . 1 1 8 8 TYR HB3 H 1 3.24 . . 1 . . . . . . . . 5197 3 59 . 1 1 8 8 TYR HD1 H 1 7.29 . . 1 . . . . . . . . 5197 3 60 . 1 1 8 8 TYR HD2 H 1 7.29 . . 1 . . . . . . . . 5197 3 61 . 1 1 8 8 TYR HE1 H 1 6.99 . . 1 . . . . . . . . 5197 3 62 . 1 1 8 8 TYR HE2 H 1 6.99 . . 1 . . . . . . . . 5197 3 63 . 1 1 9 9 ARG H H 1 8.16 . . 1 . . . . . . . . 5197 3 64 . 1 1 9 9 ARG CA C 13 57.7 . . 1 . . . . . . . . 5197 3 65 . 1 1 9 9 ARG HA H 1 4.23 . . 1 . . . . . . . . 5197 3 66 . 1 1 9 9 ARG HB2 H 1 2.02 . . 1 . . . . . . . . 5197 3 67 . 1 1 9 9 ARG HB3 H 1 2.02 . . 1 . . . . . . . . 5197 3 68 . 1 1 9 9 ARG HG2 H 1 1.88 . . 2 . . . . . . . . 5197 3 69 . 1 1 9 9 ARG HG3 H 1 1.77 . . 2 . . . . . . . . 5197 3 70 . 1 1 9 9 ARG HD2 H 1 3.34 . . 1 . . . . . . . . 5197 3 71 . 1 1 9 9 ARG HD3 H 1 3.34 . . 1 . . . . . . . . 5197 3 72 . 1 1 9 9 ARG HE H 1 7.49 . . 1 . . . . . . . . 5197 3 73 . 1 1 10 10 GLU H H 1 8.35 . . 1 . . . . . . . . 5197 3 74 . 1 1 10 10 GLU CA C 13 57.2 . . 1 . . . . . . . . 5197 3 75 . 1 1 10 10 GLU HA H 1 4.31 . . 1 . . . . . . . . 5197 3 76 . 1 1 10 10 GLU HB2 H 1 2.19 . . 1 . . . . . . . . 5197 3 77 . 1 1 10 10 GLU HB3 H 1 2.19 . . 1 . . . . . . . . 5197 3 78 . 1 1 10 10 GLU HG2 H 1 2.57 . . 2 . . . . . . . . 5197 3 79 . 1 1 10 10 GLU HG3 H 1 2.50 . . 2 . . . . . . . . 5197 3 80 . 1 1 11 11 ASN H H 1 8.12 . . 1 . . . . . . . . 5197 3 81 . 1 1 11 11 ASN CA C 13 54.9 . . 1 . . . . . . . . 5197 3 82 . 1 1 11 11 ASN HA H 1 4.76 . . 1 . . . . . . . . 5197 3 83 . 1 1 11 11 ASN HB2 H 1 2.70 . . 2 . . . . . . . . 5197 3 84 . 1 1 11 11 ASN HB3 H 1 2.84 . . 2 . . . . . . . . 5197 3 85 . 1 1 11 11 ASN HD21 H 1 7.44 . . 2 . . . . . . . . 5197 3 86 . 1 1 11 11 ASN HD22 H 1 6.89 . . 2 . . . . . . . . 5197 3 87 . 1 1 12 12 MET H H 1 8.09 . . 1 . . . . . . . . 5197 3 88 . 1 1 12 12 MET CA C 13 56.5 . . 1 . . . . . . . . 5197 3 89 . 1 1 12 12 MET HA H 1 4.38 . . 1 . . . . . . . . 5197 3 90 . 1 1 12 12 MET HB2 H 1 2.03 . . 1 . . . . . . . . 5197 3 91 . 1 1 12 12 MET HB3 H 1 2.03 . . 1 . . . . . . . . 5197 3 92 . 1 1 12 12 MET HG2 H 1 2.46 . . 1 . . . . . . . . 5197 3 93 . 1 1 12 12 MET HG3 H 1 2.46 . . 1 . . . . . . . . 5197 3 94 . 1 1 13 13 TYR H H 1 8.09 . . 1 . . . . . . . . 5197 3 95 . 1 1 13 13 TYR CA C 13 57.9 . . 1 . . . . . . . . 5197 3 96 . 1 1 13 13 TYR HA H 1 4.63 . . 1 . . . . . . . . 5197 3 97 . 1 1 13 13 TYR HB2 H 1 3.19 . . 2 . . . . . . . . 5197 3 98 . 1 1 13 13 TYR HB3 H 1 3.08 . . 2 . . . . . . . . 5197 3 99 . 1 1 13 13 TYR HD1 H 1 7.23 . . 1 . . . . . . . . 5197 3 100 . 1 1 13 13 TYR HD2 H 1 7.23 . . 1 . . . . . . . . 5197 3 101 . 1 1 13 13 TYR HE1 H 1 6.96 . . 1 . . . . . . . . 5197 3 102 . 1 1 13 13 TYR HE2 H 1 6.96 . . 1 . . . . . . . . 5197 3 103 . 1 1 14 14 ARG H H 1 7.85 . . 1 . . . . . . . . 5197 3 104 . 1 1 14 14 ARG CA C 13 55.6 . . 1 . . . . . . . . 5197 3 105 . 1 1 14 14 ARG HA H 1 4.37 . . 1 . . . . . . . . 5197 3 106 . 1 1 14 14 ARG HB2 H 1 1.77 . . 1 . . . . . . . . 5197 3 107 . 1 1 14 14 ARG HB3 H 1 1.77 . . 1 . . . . . . . . 5197 3 108 . 1 1 14 14 ARG HG2 H 1 1.54 . . 1 . . . . . . . . 5197 3 109 . 1 1 14 14 ARG HG3 H 1 1.54 . . 1 . . . . . . . . 5197 3 110 . 1 1 14 14 ARG HD2 H 1 3.25 . . 1 . . . . . . . . 5197 3 111 . 1 1 14 14 ARG HD3 H 1 3.25 . . 1 . . . . . . . . 5197 3 112 . 1 1 14 14 ARG HE H 1 7.29 . . 1 . . . . . . . . 5197 3 113 . 1 1 15 15 TYR H H 1 8.24 . . 1 . . . . . . . . 5197 3 114 . 1 1 15 15 TYR CA C 13 55.5 . . 1 . . . . . . . . 5197 3 115 . 1 1 15 15 TYR HA H 1 4.93 . . 1 . . . . . . . . 5197 3 116 . 1 1 15 15 TYR HB2 H 1 3.21 . . 2 . . . . . . . . 5197 3 117 . 1 1 15 15 TYR HB3 H 1 3.07 . . 2 . . . . . . . . 5197 3 118 . 1 1 15 15 TYR HD1 H 1 7.34 . . 1 . . . . . . . . 5197 3 119 . 1 1 15 15 TYR HD2 H 1 7.34 . . 1 . . . . . . . . 5197 3 120 . 1 1 15 15 TYR HE1 H 1 7.00 . . 1 . . . . . . . . 5197 3 121 . 1 1 15 15 TYR HE2 H 1 7.00 . . 1 . . . . . . . . 5197 3 122 . 1 1 16 16 PRO CA C 13 63.1 . . 1 . . . . . . . . 5197 3 123 . 1 1 16 16 PRO HA H 1 4.51 . . 1 . . . . . . . . 5197 3 124 . 1 1 16 16 PRO HB2 H 1 2.39 . . 2 . . . . . . . . 5197 3 125 . 1 1 16 16 PRO HB3 H 1 2.10 . . 2 . . . . . . . . 5197 3 126 . 1 1 16 16 PRO HG2 H 1 2.12 . . 1 . . . . . . . . 5197 3 127 . 1 1 16 16 PRO HG3 H 1 2.12 . . 1 . . . . . . . . 5197 3 128 . 1 1 16 16 PRO HD2 H 1 3.92 . . 2 . . . . . . . . 5197 3 129 . 1 1 16 16 PRO HD3 H 1 3.66 . . 2 . . . . . . . . 5197 3 stop_ save_ ################################### # 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_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_4 _Assigned_chem_shift_list.Entry_ID 5197 _Assigned_chem_shift_list.ID 4 _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 . . 2 $sample_2 . 5197 4 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 12 12 MET H H 1 8.11 . . 1 . . . . . . . . 5197 4 2 . 2 1 12 12 MET HA H 1 4.42 . . 1 . . . . . . . . 5197 4 3 . 2 1 12 12 MET HB2 H 1 2.03 . . 1 . . . . . . . . 5197 4 4 . 2 1 12 12 MET HB3 H 1 2.03 . . 1 . . . . . . . . 5197 4 5 . 2 1 12 12 MET HG2 H 1 2.46 . . 1 . . . . . . . . 5197 4 6 . 2 1 12 12 MET HG3 H 1 2.46 . . 1 . . . . . . . . 5197 4 7 . 2 1 13 13 TYR H H 1 8.13 . . 1 . . . . . . . . 5197 4 8 . 2 1 13 13 TYR HA H 1 4.69 . . 1 . . . . . . . . 5197 4 9 . 2 1 13 13 TYR HB2 H 1 3.23 . . 2 . . . . . . . . 5197 4 10 . 2 1 13 13 TYR HB3 H 1 3.11 . . 2 . . . . . . . . 5197 4 11 . 2 1 13 13 TYR HD1 H 1 7.27 . . 1 . . . . . . . . 5197 4 12 . 2 1 13 13 TYR HD2 H 1 7.27 . . 1 . . . . . . . . 5197 4 13 . 2 1 13 13 TYR HE1 H 1 7.00 . . 1 . . . . . . . . 5197 4 14 . 2 1 13 13 TYR HE2 H 1 7.00 . . 1 . . . . . . . . 5197 4 15 . 2 1 14 14 ARG H H 1 7.95 . . 1 . . . . . . . . 5197 4 16 . 2 1 14 14 ARG HA H 1 4.44 . . 1 . . . . . . . . 5197 4 17 . 2 1 14 14 ARG HB2 H 1 1.83 . . 1 . . . . . . . . 5197 4 18 . 2 1 14 14 ARG HB3 H 1 1.83 . . 1 . . . . . . . . 5197 4 19 . 2 1 14 14 ARG HG2 H 1 1.65 . . 1 . . . . . . . . 5197 4 20 . 2 1 14 14 ARG HG3 H 1 1.65 . . 1 . . . . . . . . 5197 4 21 . 2 1 14 14 ARG HD2 H 1 3.30 . . 1 . . . . . . . . 5197 4 22 . 2 1 14 14 ARG HD3 H 1 3.30 . . 1 . . . . . . . . 5197 4 23 . 2 1 14 14 ARG HE H 1 7.32 . . 1 . . . . . . . . 5197 4 24 . 2 1 15 15 TYR H H 1 8.31 . . 1 . . . . . . . . 5197 4 25 . 2 1 15 15 TYR HA H 1 4.67 . . 1 . . . . . . . . 5197 4 26 . 2 1 15 15 TYR HB2 H 1 3.47 . . 2 . . . . . . . . 5197 4 27 . 2 1 15 15 TYR HB3 H 1 3.09 . . 2 . . . . . . . . 5197 4 28 . 2 1 15 15 TYR HD1 H 1 7.28 . . 1 . . . . . . . . 5197 4 29 . 2 1 15 15 TYR HD2 H 1 7.28 . . 1 . . . . . . . . 5197 4 30 . 2 1 15 15 TYR HE1 H 1 7.04 . . 1 . . . . . . . . 5197 4 31 . 2 1 15 15 TYR HE2 H 1 7.04 . . 1 . . . . . . . . 5197 4 32 . 2 1 16 16 PRO HA H 1 3.88 . . 1 . . . . . . . . 5197 4 33 . 2 1 16 16 PRO HB2 H 1 2.09 . . 2 . . . . . . . . 5197 4 34 . 2 1 16 16 PRO HB3 H 1 1.90 . . 2 . . . . . . . . 5197 4 35 . 2 1 16 16 PRO HG2 H 1 1.88 . . 2 . . . . . . . . 5197 4 36 . 2 1 16 16 PRO HG3 H 1 1.82 . . 2 . . . . . . . . 5197 4 37 . 2 1 16 16 PRO HD2 H 1 3.66 . . 2 . . . . . . . . 5197 4 38 . 2 1 16 16 PRO HD3 H 1 3.52 . . 2 . . . . . . . . 5197 4 stop_ save_ ################################### # 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_5 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_5 _Assigned_chem_shift_list.Entry_ID 5197 _Assigned_chem_shift_list.ID 5 _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 . . 3 $sample_3 . 5197 5 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 ASN CA C 13 52.5 . . 1 . . . . . . . . 5197 5 2 . 1 1 1 1 ASN HA H 1 4.51 . . 1 . . . . . . . . 5197 5 3 . 1 1 1 1 ASN HB2 H 1 3.27 . . 2 . . . . . . . . 5197 5 4 . 1 1 1 1 ASN HB3 H 1 3.17 . . 2 . . . . . . . . 5197 5 5 . 1 1 1 1 ASN HD21 H 1 7.92 . . 2 . . . . . . . . 5197 5 6 . 1 1 1 1 ASN HD22 H 1 7.09 . . 2 . . . . . . . . 5197 5 7 . 1 1 2 2 ASP H H 1 9.07 . . 1 . . . . . . . . 5197 5 8 . 1 1 2 2 ASP CA C 13 56.5 . . 1 . . . . . . . . 5197 5 9 . 1 1 2 2 ASP HA H 1 4.73 . . 1 . . . . . . . . 5197 5 10 . 1 1 2 2 ASP HB2 H 1 2.88 . . 1 . . . . . . . . 5197 5 11 . 1 1 2 2 ASP HB3 H 1 2.88 . . 1 . . . . . . . . 5197 5 12 . 1 1 3 3 TRP H H 1 8.31 . . 1 . . . . . . . . 5197 5 13 . 1 1 3 3 TRP CA C 13 60.1 . . 1 . . . . . . . . 5197 5 14 . 1 1 3 3 TRP HA H 1 4.55 . . 1 . . . . . . . . 5197 5 15 . 1 1 3 3 TRP HB2 H 1 3.52 . . 1 . . . . . . . . 5197 5 16 . 1 1 3 3 TRP HB3 H 1 3.52 . . 1 . . . . . . . . 5197 5 17 . 1 1 3 3 TRP HD1 H 1 7.42 . . 1 . . . . . . . . 5197 5 18 . 1 1 3 3 TRP HE3 H 1 7.69 . . 1 . . . . . . . . 5197 5 19 . 1 1 3 3 TRP HE1 H 1 10.18 . . 1 . . . . . . . . 5197 5 20 . 1 1 3 3 TRP HZ3 H 1 7.19 . . 1 . . . . . . . . 5197 5 21 . 1 1 3 3 TRP HZ2 H 1 7.57 . . 1 . . . . . . . . 5197 5 22 . 1 1 3 3 TRP HH2 H 1 7.26 . . 1 . . . . . . . . 5197 5 23 . 1 1 4 4 GLU H H 1 8.34 . . 1 . . . . . . . . 5197 5 24 . 1 1 4 4 GLU CA C 13 57.8 . . 1 . . . . . . . . 5197 5 25 . 1 1 4 4 GLU HA H 1 4.07 . . 1 . . . . . . . . 5197 5 26 . 1 1 4 4 GLU HB2 H 1 2.21 . . 1 . . . . . . . . 5197 5 27 . 1 1 4 4 GLU HB3 H 1 2.21 . . 1 . . . . . . . . 5197 5 28 . 1 1 4 4 GLU HG2 H 1 2.44 . . 1 . . . . . . . . 5197 5 29 . 1 1 4 4 GLU HG3 H 1 2.44 . . 1 . . . . . . . . 5197 5 30 . 1 1 5 5 ASP H H 1 8.24 . . 1 . . . . . . . . 5197 5 31 . 1 1 5 5 ASP CA C 13 56.6 . . 1 . . . . . . . . 5197 5 32 . 1 1 5 5 ASP HA H 1 4.67 . . 1 . . . . . . . . 5197 5 33 . 1 1 5 5 ASP HB2 H 1 3.02 . . 2 . . . . . . . . 5197 5 34 . 1 1 5 5 ASP HB3 H 1 2.94 . . 2 . . . . . . . . 5197 5 35 . 1 1 6 6 ARG H H 1 8.07 . . 1 . . . . . . . . 5197 5 36 . 1 1 6 6 ARG CA C 13 58.9 . . 1 . . . . . . . . 5197 5 37 . 1 1 6 6 ARG HA H 1 4.17 . . 1 . . . . . . . . 5197 5 38 . 1 1 6 6 ARG HB2 H 1 1.97 . . 1 . . . . . . . . 5197 5 39 . 1 1 6 6 ARG HB3 H 1 1.97 . . 1 . . . . . . . . 5197 5 40 . 1 1 6 6 ARG HG2 H 1 1.76 . . 2 . . . . . . . . 5197 5 41 . 1 1 6 6 ARG HG3 H 1 1.65 . . 2 . . . . . . . . 5197 5 42 . 1 1 6 6 ARG HD2 H 1 3.23 . . 1 . . . . . . . . 5197 5 43 . 1 1 6 6 ARG HD3 H 1 3.23 . . 1 . . . . . . . . 5197 5 44 . 1 1 6 6 ARG HE H 1 7.46 . . 1 . . . . . . . . 5197 5 45 . 1 1 7 7 TYR H H 1 8.32 . . 1 . . . . . . . . 5197 5 46 . 1 1 7 7 TYR CA C 13 60.9 . . 1 . . . . . . . . 5197 5 47 . 1 1 7 7 TYR HA H 1 4.28 . . 1 . . . . . . . . 5197 5 48 . 1 1 7 7 TYR HB2 H 1 2.87 . . 2 . . . . . . . . 5197 5 49 . 1 1 7 7 TYR HB3 H 1 3.08 . . 2 . . . . . . . . 5197 5 50 . 1 1 7 7 TYR HD1 H 1 7.03 . . 1 . . . . . . . . 5197 5 51 . 1 1 7 7 TYR HD2 H 1 7.03 . . 1 . . . . . . . . 5197 5 52 . 1 1 7 7 TYR HE1 H 1 6.93 . . 1 . . . . . . . . 5197 5 53 . 1 1 7 7 TYR HE2 H 1 6.93 . . 1 . . . . . . . . 5197 5 54 . 1 1 8 8 TYR H H 1 8.45 . . 1 . . . . . . . . 5197 5 55 . 1 1 8 8 TYR CA C 13 60.8 . . 1 . . . . . . . . 5197 5 56 . 1 1 8 8 TYR HA H 1 4.41 . . 1 . . . . . . . . 5197 5 57 . 1 1 8 8 TYR HB2 H 1 3.31 . . 1 . . . . . . . . 5197 5 58 . 1 1 8 8 TYR HB3 H 1 3.31 . . 1 . . . . . . . . 5197 5 59 . 1 1 8 8 TYR HD1 H 1 7.32 . . 1 . . . . . . . . 5197 5 60 . 1 1 8 8 TYR HD2 H 1 7.32 . . 1 . . . . . . . . 5197 5 61 . 1 1 8 8 TYR HE1 H 1 7.01 . . 1 . . . . . . . . 5197 5 62 . 1 1 8 8 TYR HE2 H 1 7.01 . . 1 . . . . . . . . 5197 5 63 . 1 1 9 9 ARG H H 1 8.22 . . 1 . . . . . . . . 5197 5 64 . 1 1 9 9 ARG CA C 13 58.7 . . 1 . . . . . . . . 5197 5 65 . 1 1 9 9 ARG HA H 1 4.19 . . 1 . . . . . . . . 5197 5 66 . 1 1 9 9 ARG HB2 H 1 2.08 . . 1 . . . . . . . . 5197 5 67 . 1 1 9 9 ARG HB3 H 1 2.08 . . 1 . . . . . . . . 5197 5 68 . 1 1 9 9 ARG HG2 H 1 1.99 . . 2 . . . . . . . . 5197 5 69 . 1 1 9 9 ARG HG3 H 1 1.84 . . 2 . . . . . . . . 5197 5 70 . 1 1 9 9 ARG HD2 H 1 3.37 . . 1 . . . . . . . . 5197 5 71 . 1 1 9 9 ARG HD3 H 1 3.37 . . 1 . . . . . . . . 5197 5 72 . 1 1 9 9 ARG HE H 1 7.52 . . 1 . . . . . . . . 5197 5 73 . 1 1 10 10 GLU H H 1 8.38 . . 1 . . . . . . . . 5197 5 74 . 1 1 10 10 GLU CA C 13 57.9 . . 1 . . . . . . . . 5197 5 75 . 1 1 10 10 GLU HA H 1 4.31 . . 1 . . . . . . . . 5197 5 76 . 1 1 10 10 GLU HB2 H 1 2.21 . . 1 . . . . . . . . 5197 5 77 . 1 1 10 10 GLU HB3 H 1 2.21 . . 1 . . . . . . . . 5197 5 78 . 1 1 10 10 GLU HG2 H 1 2.62 . . 2 . . . . . . . . 5197 5 79 . 1 1 10 10 GLU HG3 H 1 2.54 . . 2 . . . . . . . . 5197 5 80 . 1 1 11 11 ASN H H 1 7.97 . . 1 . . . . . . . . 5197 5 81 . 1 1 11 11 ASN CA C 13 55.5 . . 1 . . . . . . . . 5197 5 82 . 1 1 11 11 ASN HA H 1 4.76 . . 1 . . . . . . . . 5197 5 83 . 1 1 11 11 ASN HB2 H 1 2.67 . . 2 . . . . . . . . 5197 5 84 . 1 1 11 11 ASN HB3 H 1 2.79 . . 2 . . . . . . . . 5197 5 85 . 1 1 11 11 ASN HD21 H 1 7.28 . . 2 . . . . . . . . 5197 5 86 . 1 1 11 11 ASN HD22 H 1 6.62 . . 2 . . . . . . . . 5197 5 87 . 1 1 12 12 MET H H 1 8.06 . . 1 . . . . . . . . 5197 5 88 . 1 1 12 12 MET CA C 13 57.0 . . 1 . . . . . . . . 5197 5 89 . 1 1 12 12 MET HA H 1 4.38 . . 1 . . . . . . . . 5197 5 90 . 1 1 12 12 MET HB2 H 1 2.04 . . 1 . . . . . . . . 5197 5 91 . 1 1 12 12 MET HB3 H 1 2.04 . . 1 . . . . . . . . 5197 5 92 . 1 1 12 12 MET HG2 H 1 2.46 . . 1 . . . . . . . . 5197 5 93 . 1 1 12 12 MET HG3 H 1 2.46 . . 1 . . . . . . . . 5197 5 94 . 1 1 13 13 TYR H H 1 8.00 . . 1 . . . . . . . . 5197 5 95 . 1 1 13 13 TYR CA C 13 58.1 . . 1 . . . . . . . . 5197 5 96 . 1 1 13 13 TYR HA H 1 4.64 . . 1 . . . . . . . . 5197 5 97 . 1 1 13 13 TYR HB2 H 1 3.12 . . 2 . . . . . . . . 5197 5 98 . 1 1 13 13 TYR HB3 H 1 3.24 . . 2 . . . . . . . . 5197 5 99 . 1 1 13 13 TYR HD1 H 1 7.27 . . 1 . . . . . . . . 5197 5 100 . 1 1 13 13 TYR HD2 H 1 7.27 . . 1 . . . . . . . . 5197 5 101 . 1 1 13 13 TYR HE1 H 1 6.98 . . 1 . . . . . . . . 5197 5 102 . 1 1 13 13 TYR HE2 H 1 6.98 . . 1 . . . . . . . . 5197 5 103 . 1 1 14 14 ARG H H 1 7.76 . . 1 . . . . . . . . 5197 5 104 . 1 1 14 14 ARG CA C 13 55.8 . . 1 . . . . . . . . 5197 5 105 . 1 1 14 14 ARG HA H 1 4.38 . . 1 . . . . . . . . 5197 5 106 . 1 1 14 14 ARG HB2 H 1 1.82 . . 1 . . . . . . . . 5197 5 107 . 1 1 14 14 ARG HB3 H 1 1.82 . . 1 . . . . . . . . 5197 5 108 . 1 1 14 14 ARG HG2 H 1 1.57 . . 1 . . . . . . . . 5197 5 109 . 1 1 14 14 ARG HG3 H 1 1.57 . . 1 . . . . . . . . 5197 5 110 . 1 1 14 14 ARG HD2 H 1 3.29 . . 1 . . . . . . . . 5197 5 111 . 1 1 14 14 ARG HD3 H 1 3.29 . . 1 . . . . . . . . 5197 5 112 . 1 1 14 14 ARG HE H 1 7.31 . . 1 . . . . . . . . 5197 5 113 . 1 1 15 15 TYR H H 1 8.12 . . 1 . . . . . . . . 5197 5 114 . 1 1 15 15 TYR CA C 13 55.5 . . 1 . . . . . . . . 5197 5 115 . 1 1 15 15 TYR HA H 1 5.01 . . 1 . . . . . . . . 5197 5 116 . 1 1 15 15 TYR HB2 H 1 3.22 . . 2 . . . . . . . . 5197 5 117 . 1 1 15 15 TYR HB3 H 1 3.12 . . 2 . . . . . . . . 5197 5 118 . 1 1 15 15 TYR HD1 H 1 7.35 . . 1 . . . . . . . . 5197 5 119 . 1 1 15 15 TYR HD2 H 1 7.35 . . 1 . . . . . . . . 5197 5 120 . 1 1 15 15 TYR HE1 H 1 7.01 . . 1 . . . . . . . . 5197 5 121 . 1 1 15 15 TYR HE2 H 1 7.01 . . 1 . . . . . . . . 5197 5 122 . 1 1 16 16 PRO CA C 13 63.2 . . 1 . . . . . . . . 5197 5 123 . 1 1 16 16 PRO HA H 1 4.54 . . 1 . . . . . . . . 5197 5 124 . 1 1 16 16 PRO HB2 H 1 2.39 . . 2 . . . . . . . . 5197 5 125 . 1 1 16 16 PRO HB3 H 1 2.10 . . 2 . . . . . . . . 5197 5 126 . 1 1 16 16 PRO HG2 H 1 2.12 . . 1 . . . . . . . . 5197 5 127 . 1 1 16 16 PRO HG3 H 1 2.12 . . 1 . . . . . . . . 5197 5 128 . 1 1 16 16 PRO HD2 H 1 3.94 . . 2 . . . . . . . . 5197 5 129 . 1 1 16 16 PRO HD3 H 1 3.63 . . 2 . . . . . . . . 5197 5 stop_ save_ ################################### # 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_6 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_6 _Assigned_chem_shift_list.Entry_ID 5197 _Assigned_chem_shift_list.ID 6 _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 . . 3 $sample_3 . 5197 6 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 12 12 MET H H 1 8.07 . . 1 . . . . . . . . 5197 6 2 . 2 1 12 12 MET HA H 1 4.43 . . 1 . . . . . . . . 5197 6 3 . 2 1 12 12 MET HB2 H 1 2.04 . . 1 . . . . . . . . 5197 6 4 . 2 1 12 12 MET HB3 H 1 2.04 . . 1 . . . . . . . . 5197 6 5 . 2 1 12 12 MET HG2 H 1 2.45 . . 1 . . . . . . . . 5197 6 6 . 2 1 12 12 MET HG3 H 1 2.45 . . 1 . . . . . . . . 5197 6 7 . 2 1 13 13 TYR H H 1 8.03 . . 1 . . . . . . . . 5197 6 8 . 2 1 13 13 TYR HA H 1 4.69 . . 1 . . . . . . . . 5197 6 9 . 2 1 13 13 TYR HB2 H 1 3.28 . . 2 . . . . . . . . 5197 6 10 . 2 1 13 13 TYR HB3 H 1 3.15 . . 2 . . . . . . . . 5197 6 11 . 2 1 13 13 TYR HD1 H 1 7.29 . . 1 . . . . . . . . 5197 6 12 . 2 1 13 13 TYR HD2 H 1 7.29 . . 1 . . . . . . . . 5197 6 13 . 2 1 13 13 TYR HE1 H 1 7.01 . . 1 . . . . . . . . 5197 6 14 . 2 1 13 13 TYR HE2 H 1 7.01 . . 1 . . . . . . . . 5197 6 15 . 2 1 14 14 ARG H H 1 7.81 . . 1 . . . . . . . . 5197 6 16 . 2 1 14 14 ARG HA H 1 4.45 . . 1 . . . . . . . . 5197 6 17 . 2 1 14 14 ARG HB2 H 1 1.87 . . 1 . . . . . . . . 5197 6 18 . 2 1 14 14 ARG HB3 H 1 1.87 . . 1 . . . . . . . . 5197 6 19 . 2 1 14 14 ARG HG2 H 1 1.68 . . 1 . . . . . . . . 5197 6 20 . 2 1 14 14 ARG HG3 H 1 1.68 . . 1 . . . . . . . . 5197 6 21 . 2 1 14 14 ARG HD2 H 1 3.33 . . 1 . . . . . . . . 5197 6 22 . 2 1 14 14 ARG HD3 H 1 3.33 . . 1 . . . . . . . . 5197 6 23 . 2 1 14 14 ARG HE H 1 7.34 . . 1 . . . . . . . . 5197 6 24 . 2 1 15 15 TYR H H 1 8.17 . . 1 . . . . . . . . 5197 6 25 . 2 1 15 15 TYR HA H 1 4.69 . . 1 . . . . . . . . 5197 6 26 . 2 1 15 15 TYR HB2 H 1 3.15 . . 2 . . . . . . . . 5197 6 27 . 2 1 15 15 TYR HB3 H 1 3.06 . . 2 . . . . . . . . 5197 6 28 . 2 1 15 15 TYR HD1 H 1 7.30 . . 1 . . . . . . . . 5197 6 29 . 2 1 15 15 TYR HD2 H 1 7.30 . . 1 . . . . . . . . 5197 6 30 . 2 1 15 15 TYR HE1 H 1 7.03 . . 1 . . . . . . . . 5197 6 31 . 2 1 15 15 TYR HE2 H 1 7.03 . . 1 . . . . . . . . 5197 6 32 . 2 1 16 16 PRO HA H 1 3.85 . . 1 . . . . . . . . 5197 6 33 . 2 1 16 16 PRO HB2 H 1 2.10 . . 2 . . . . . . . . 5197 6 34 . 2 1 16 16 PRO HB3 H 1 1.91 . . 2 . . . . . . . . 5197 6 35 . 2 1 16 16 PRO HG2 H 1 1.88 . . 2 . . . . . . . . 5197 6 36 . 2 1 16 16 PRO HG3 H 1 1.78 . . 2 . . . . . . . . 5197 6 37 . 2 1 16 16 PRO HD2 H 1 3.68 . . 2 . . . . . . . . 5197 6 38 . 2 1 16 16 PRO HD3 H 1 3.53 . . 2 . . . . . . . . 5197 6 stop_ save_ ################################### # 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_7 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_7 _Assigned_chem_shift_list.Entry_ID 5197 _Assigned_chem_shift_list.ID 7 _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 . . 4 $sample_4 . 5197 7 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 ASN CA C 13 52.6 . . 1 . . . . . . . . 5197 7 2 . 1 1 1 1 ASN HA H 1 4.52 . . 1 . . . . . . . . 5197 7 3 . 1 1 1 1 ASN HB2 H 1 3.21 . . 2 . . . . . . . . 5197 7 4 . 1 1 1 1 ASN HB3 H 1 3.32 . . 2 . . . . . . . . 5197 7 5 . 1 1 1 1 ASN HD21 H 1 7.89 . . 2 . . . . . . . . 5197 7 6 . 1 1 1 1 ASN HD22 H 1 6.99 . . 2 . . . . . . . . 5197 7 7 . 1 1 2 2 ASP H H 1 9.07 . . 1 . . . . . . . . 5197 7 8 . 1 1 2 2 ASP CA C 13 56.8 . . 1 . . . . . . . . 5197 7 9 . 1 1 2 2 ASP HA H 1 4.71 . . 1 . . . . . . . . 5197 7 10 . 1 1 2 2 ASP HB2 H 1 2.89 . . 2 . . . . . . . . 5197 7 11 . 1 1 2 2 ASP HB3 H 1 2.84 . . 2 . . . . . . . . 5197 7 12 . 1 1 3 3 TRP H H 1 8.21 . . 1 . . . . . . . . 5197 7 13 . 1 1 3 3 TRP CA C 13 60.4 . . 1 . . . . . . . . 5197 7 14 . 1 1 3 3 TRP HA H 1 4.55 . . 1 . . . . . . . . 5197 7 15 . 1 1 3 3 TRP HB2 H 1 3.53 . . 1 . . . . . . . . 5197 7 16 . 1 1 3 3 TRP HB3 H 1 3.53 . . 1 . . . . . . . . 5197 7 17 . 1 1 3 3 TRP HD1 H 1 7.40 . . 1 . . . . . . . . 5197 7 18 . 1 1 3 3 TRP HE3 H 1 7.71 . . 1 . . . . . . . . 5197 7 19 . 1 1 3 3 TRP HE1 H 1 9.99 . . 1 . . . . . . . . 5197 7 20 . 1 1 3 3 TRP HZ3 H 1 7.20 . . 1 . . . . . . . . 5197 7 21 . 1 1 3 3 TRP HZ2 H 1 7.57 . . 1 . . . . . . . . 5197 7 22 . 1 1 3 3 TRP HH2 H 1 7.26 . . 1 . . . . . . . . 5197 7 23 . 1 1 4 4 GLU H H 1 8.34 . . 1 . . . . . . . . 5197 7 24 . 1 1 4 4 GLU CA C 13 59.1 . . 1 . . . . . . . . 5197 7 25 . 1 1 4 4 GLU HA H 1 4.08 . . 1 . . . . . . . . 5197 7 26 . 1 1 4 4 GLU HB2 H 1 2.26 . . 1 . . . . . . . . 5197 7 27 . 1 1 4 4 GLU HB3 H 1 2.26 . . 1 . . . . . . . . 5197 7 28 . 1 1 4 4 GLU HG2 H 1 2.48 . . 1 . . . . . . . . 5197 7 29 . 1 1 4 4 GLU HG3 H 1 2.48 . . 1 . . . . . . . . 5197 7 30 . 1 1 5 5 ASP H H 1 8.24 . . 1 . . . . . . . . 5197 7 31 . 1 1 5 5 ASP CA C 13 56.9 . . 1 . . . . . . . . 5197 7 32 . 1 1 5 5 ASP HA H 1 4.67 . . 1 . . . . . . . . 5197 7 33 . 1 1 5 5 ASP HB2 H 1 3.04 . . 2 . . . . . . . . 5197 7 34 . 1 1 5 5 ASP HB3 H 1 2.93 . . 2 . . . . . . . . 5197 7 35 . 1 1 6 6 ARG H H 1 8.05 . . 1 . . . . . . . . 5197 7 36 . 1 1 6 6 ARG CA C 13 59.3 . . 1 . . . . . . . . 5197 7 37 . 1 1 6 6 ARG HA H 1 4.17 . . 1 . . . . . . . . 5197 7 38 . 1 1 6 6 ARG HB2 H 1 2.03 . . 1 . . . . . . . . 5197 7 39 . 1 1 6 6 ARG HB3 H 1 2.03 . . 1 . . . . . . . . 5197 7 40 . 1 1 6 6 ARG HG2 H 1 1.83 . . 2 . . . . . . . . 5197 7 41 . 1 1 6 6 ARG HG3 H 1 1.70 . . 2 . . . . . . . . 5197 7 42 . 1 1 6 6 ARG HD2 H 1 3.25 . . 1 . . . . . . . . 5197 7 43 . 1 1 6 6 ARG HD3 H 1 3.25 . . 1 . . . . . . . . 5197 7 44 . 1 1 6 6 ARG HE H 1 7.49 . . 1 . . . . . . . . 5197 7 45 . 1 1 7 7 TYR H H 1 8.34 . . 1 . . . . . . . . 5197 7 46 . 1 1 7 7 TYR CA C 13 61.3 . . 1 . . . . . . . . 5197 7 47 . 1 1 7 7 TYR HA H 1 4.25 . . 1 . . . . . . . . 5197 7 48 . 1 1 7 7 TYR HB2 H 1 2.92 . . 2 . . . . . . . . 5197 7 49 . 1 1 7 7 TYR HB3 H 1 3.11 . . 2 . . . . . . . . 5197 7 50 . 1 1 7 7 TYR HD1 H 1 7.03 . . 1 . . . . . . . . 5197 7 51 . 1 1 7 7 TYR HD2 H 1 7.03 . . 1 . . . . . . . . 5197 7 52 . 1 1 7 7 TYR HE1 H 1 6.94 . . 1 . . . . . . . . 5197 7 53 . 1 1 7 7 TYR HE2 H 1 6.94 . . 1 . . . . . . . . 5197 7 54 . 1 1 8 8 TYR H H 1 8.56 . . 1 . . . . . . . . 5197 7 55 . 1 1 8 8 TYR CA C 13 61.3 . . 1 . . . . . . . . 5197 7 56 . 1 1 8 8 TYR HA H 1 4.38 . . 1 . . . . . . . . 5197 7 57 . 1 1 8 8 TYR HB2 H 1 3.34 . . 1 . . . . . . . . 5197 7 58 . 1 1 8 8 TYR HB3 H 1 3.34 . . 1 . . . . . . . . 5197 7 59 . 1 1 8 8 TYR HD1 H 1 7.34 . . 1 . . . . . . . . 5197 7 60 . 1 1 8 8 TYR HD2 H 1 7.34 . . 1 . . . . . . . . 5197 7 61 . 1 1 8 8 TYR HE1 H 1 7.03 . . 1 . . . . . . . . 5197 7 62 . 1 1 8 8 TYR HE2 H 1 7.03 . . 1 . . . . . . . . 5197 7 63 . 1 1 9 9 ARG H H 1 8.27 . . 1 . . . . . . . . 5197 7 64 . 1 1 9 9 ARG CA C 13 59.2 . . 1 . . . . . . . . 5197 7 65 . 1 1 9 9 ARG HA H 1 4.18 . . 1 . . . . . . . . 5197 7 66 . 1 1 9 9 ARG HB2 H 1 2.11 . . 1 . . . . . . . . 5197 7 67 . 1 1 9 9 ARG HB3 H 1 2.11 . . 1 . . . . . . . . 5197 7 68 . 1 1 9 9 ARG HG2 H 1 1.86 . . 1 . . . . . . . . 5197 7 69 . 1 1 9 9 ARG HG3 H 1 1.86 . . 1 . . . . . . . . 5197 7 70 . 1 1 9 9 ARG HD2 H 1 3.38 . . 1 . . . . . . . . 5197 7 71 . 1 1 9 9 ARG HD3 H 1 3.38 . . 1 . . . . . . . . 5197 7 72 . 1 1 9 9 ARG HE H 1 7.51 . . 1 . . . . . . . . 5197 7 73 . 1 1 10 10 GLU H H 1 8.43 . . 1 . . . . . . . . 5197 7 74 . 1 1 10 10 GLU CA C 13 58.1 . . 1 . . . . . . . . 5197 7 75 . 1 1 10 10 GLU HA H 1 4.30 . . 1 . . . . . . . . 5197 7 76 . 1 1 10 10 GLU HB2 H 1 2.23 . . 1 . . . . . . . . 5197 7 77 . 1 1 10 10 GLU HB3 H 1 2.23 . . 1 . . . . . . . . 5197 7 78 . 1 1 10 10 GLU HG2 H 1 2.66 . . 2 . . . . . . . . 5197 7 79 . 1 1 10 10 GLU HG3 H 1 2.55 . . 2 . . . . . . . . 5197 7 80 . 1 1 11 11 ASN H H 1 7.90 . . 1 . . . . . . . . 5197 7 81 . 1 1 11 11 ASN CA C 13 54.9 . . 1 . . . . . . . . 5197 7 82 . 1 1 11 11 ASN HA H 1 4.75 . . 1 . . . . . . . . 5197 7 83 . 1 1 11 11 ASN HB2 H 1 2.66 . . 2 . . . . . . . . 5197 7 84 . 1 1 11 11 ASN HB3 H 1 2.77 . . 2 . . . . . . . . 5197 7 85 . 1 1 11 11 ASN HD21 H 1 7.21 . . 2 . . . . . . . . 5197 7 86 . 1 1 11 11 ASN HD22 H 1 6.40 . . 2 . . . . . . . . 5197 7 87 . 1 1 12 12 MET H H 1 8.05 . . 1 . . . . . . . . 5197 7 88 . 1 1 12 12 MET CA C 13 57.3 . . 1 . . . . . . . . 5197 7 89 . 1 1 12 12 MET HA H 1 4.38 . . 1 . . . . . . . . 5197 7 90 . 1 1 12 12 MET HB2 H 1 2.06 . . 1 . . . . . . . . 5197 7 91 . 1 1 12 12 MET HB3 H 1 2.06 . . 1 . . . . . . . . 5197 7 92 . 1 1 12 12 MET HG2 H 1 2.48 . . 1 . . . . . . . . 5197 7 93 . 1 1 12 12 MET HG3 H 1 2.48 . . 1 . . . . . . . . 5197 7 94 . 1 1 13 13 TYR H H 1 7.92 . . 1 . . . . . . . . 5197 7 95 . 1 1 13 13 TYR CA C 13 58.3 . . 1 . . . . . . . . 5197 7 96 . 1 1 13 13 TYR HA H 1 4.66 . . 1 . . . . . . . . 5197 7 97 . 1 1 13 13 TYR HB2 H 1 3.15 . . 2 . . . . . . . . 5197 7 98 . 1 1 13 13 TYR HB3 H 1 3.28 . . 2 . . . . . . . . 5197 7 99 . 1 1 13 13 TYR HD1 H 1 7.29 . . 1 . . . . . . . . 5197 7 100 . 1 1 13 13 TYR HD2 H 1 7.29 . . 1 . . . . . . . . 5197 7 101 . 1 1 13 13 TYR HE1 H 1 7.00 . . 1 . . . . . . . . 5197 7 102 . 1 1 13 13 TYR HE2 H 1 7.00 . . 1 . . . . . . . . 5197 7 103 . 1 1 14 14 ARG H H 1 7.68 . . 1 . . . . . . . . 5197 7 104 . 1 1 14 14 ARG CA C 13 55.9 . . 1 . . . . . . . . 5197 7 105 . 1 1 14 14 ARG HA H 1 4.40 . . 1 . . . . . . . . 5197 7 106 . 1 1 14 14 ARG HB2 H 1 1.85 . . 1 . . . . . . . . 5197 7 107 . 1 1 14 14 ARG HB3 H 1 1.85 . . 1 . . . . . . . . 5197 7 108 . 1 1 14 14 ARG HG2 H 1 1.61 . . 1 . . . . . . . . 5197 7 109 . 1 1 14 14 ARG HG3 H 1 1.61 . . 1 . . . . . . . . 5197 7 110 . 1 1 14 14 ARG HD2 H 1 3.28 . . 1 . . . . . . . . 5197 7 111 . 1 1 14 14 ARG HD3 H 1 3.28 . . 1 . . . . . . . . 5197 7 112 . 1 1 14 14 ARG HE H 1 7.30 . . 1 . . . . . . . . 5197 7 113 . 1 1 15 15 TYR H H 1 7.99 . . 1 . . . . . . . . 5197 7 114 . 1 1 15 15 TYR CA C 13 55.6 . . 1 . . . . . . . . 5197 7 115 . 1 1 15 15 TYR HA H 1 5.00 . . 1 . . . . . . . . 5197 7 116 . 1 1 15 15 TYR HB2 H 1 3.22 . . 2 . . . . . . . . 5197 7 117 . 1 1 15 15 TYR HB3 H 1 3.14 . . 2 . . . . . . . . 5197 7 118 . 1 1 15 15 TYR HD1 H 1 7.36 . . 1 . . . . . . . . 5197 7 119 . 1 1 15 15 TYR HD2 H 1 7.36 . . 1 . . . . . . . . 5197 7 120 . 1 1 15 15 TYR HE1 H 1 7.01 . . 1 . . . . . . . . 5197 7 121 . 1 1 15 15 TYR HE2 H 1 7.01 . . 1 . . . . . . . . 5197 7 122 . 1 1 16 16 PRO CA C 13 63.3 . . 1 . . . . . . . . 5197 7 123 . 1 1 16 16 PRO HA H 1 4.54 . . 1 . . . . . . . . 5197 7 124 . 1 1 16 16 PRO HB2 H 1 2.37 . . 2 . . . . . . . . 5197 7 125 . 1 1 16 16 PRO HB3 H 1 2.11 . . 2 . . . . . . . . 5197 7 126 . 1 1 16 16 PRO HG2 H 1 2.12 . . 1 . . . . . . . . 5197 7 127 . 1 1 16 16 PRO HG3 H 1 2.12 . . 1 . . . . . . . . 5197 7 128 . 1 1 16 16 PRO HD2 H 1 3.95 . . 2 . . . . . . . . 5197 7 129 . 1 1 16 16 PRO HD3 H 1 3.61 . . 2 . . . . . . . . 5197 7 stop_ save_ ################################### # 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_8 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_8 _Assigned_chem_shift_list.Entry_ID 5197 _Assigned_chem_shift_list.ID 8 _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 . . 4 $sample_4 . 5197 8 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 12 12 MET H H 1 8.08 . . 1 . . . . . . . . 5197 8 2 . 2 1 12 12 MET HA H 1 4.43 . . 1 . . . . . . . . 5197 8 3 . 2 1 12 12 MET HB2 H 1 2.08 . . 1 . . . . . . . . 5197 8 4 . 2 1 12 12 MET HB3 H 1 2.08 . . 1 . . . . . . . . 5197 8 5 . 2 1 12 12 MET HG2 H 1 2.49 . . 1 . . . . . . . . 5197 8 6 . 2 1 12 12 MET HG3 H 1 2.49 . . 1 . . . . . . . . 5197 8 7 . 2 1 13 13 TYR H H 1 7.96 . . 1 . . . . . . . . 5197 8 8 . 2 1 13 13 TYR HA H 1 4.67 . . 1 . . . . . . . . 5197 8 9 . 2 1 13 13 TYR HB2 H 1 3.30 . . 2 . . . . . . . . 5197 8 10 . 2 1 13 13 TYR HB3 H 1 3.16 . . 2 . . . . . . . . 5197 8 11 . 2 1 13 13 TYR HD1 H 1 7.30 . . 1 . . . . . . . . 5197 8 12 . 2 1 13 13 TYR HD2 H 1 7.30 . . 1 . . . . . . . . 5197 8 13 . 2 1 13 13 TYR HE1 H 1 7.02 . . 1 . . . . . . . . 5197 8 14 . 2 1 13 13 TYR HE2 H 1 7.02 . . 1 . . . . . . . . 5197 8 15 . 2 1 14 14 ARG H H 1 7.70 . . 1 . . . . . . . . 5197 8 16 . 2 1 14 14 ARG HA H 1 4.45 . . 1 . . . . . . . . 5197 8 17 . 2 1 14 14 ARG HB2 H 1 1.90 . . 1 . . . . . . . . 5197 8 18 . 2 1 14 14 ARG HB3 H 1 1.90 . . 1 . . . . . . . . 5197 8 19 . 2 1 14 14 ARG HG2 H 1 1.69 . . 1 . . . . . . . . 5197 8 20 . 2 1 14 14 ARG HG3 H 1 1.69 . . 1 . . . . . . . . 5197 8 21 . 2 1 14 14 ARG HD2 H 1 3.34 . . 1 . . . . . . . . 5197 8 22 . 2 1 14 14 ARG HD3 H 1 3.34 . . 1 . . . . . . . . 5197 8 23 . 2 1 14 14 ARG HE H 1 7.33 . . 1 . . . . . . . . 5197 8 24 . 2 1 15 15 TYR H H 1 8.06 . . 1 . . . . . . . . 5197 8 25 . 2 1 15 15 TYR HA H 1 4.74 . . 1 . . . . . . . . 5197 8 26 . 2 1 15 15 TYR HB2 H 1 3.16 . . 2 . . . . . . . . 5197 8 27 . 2 1 15 15 TYR HB3 H 1 3.07 . . 2 . . . . . . . . 5197 8 28 . 2 1 15 15 TYR HD1 H 1 7.29 . . 1 . . . . . . . . 5197 8 29 . 2 1 15 15 TYR HD2 H 1 7.29 . . 1 . . . . . . . . 5197 8 30 . 2 1 15 15 TYR HE1 H 1 7.03 . . 1 . . . . . . . . 5197 8 31 . 2 1 15 15 TYR HE2 H 1 7.03 . . 1 . . . . . . . . 5197 8 32 . 2 1 16 16 PRO HA H 1 3.86 . . 1 . . . . . . . . 5197 8 33 . 2 1 16 16 PRO HB2 H 1 2.12 . . 2 . . . . . . . . 5197 8 34 . 2 1 16 16 PRO HB3 H 1 1.91 . . 2 . . . . . . . . 5197 8 35 . 2 1 16 16 PRO HG2 H 1 1.88 . . 2 . . . . . . . . 5197 8 36 . 2 1 16 16 PRO HG3 H 1 1.80 . . 2 . . . . . . . . 5197 8 37 . 2 1 16 16 PRO HD2 H 1 3.69 . . 2 . . . . . . . . 5197 8 38 . 2 1 16 16 PRO HD3 H 1 3.54 . . 2 . . . . . . . . 5197 8 stop_ save_