################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7157 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 isotropic 7157 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 2 2 PHE H H 1 8.78 . . . . . . . 2 PHE H . 7157 1 2 . 1 1 2 2 PHE HA H 1 4.78 . . . . . . . 2 PHE HA . 7157 1 3 . 1 1 2 2 PHE HB2 H 1 3.17 . . . . . . . 2 PHE HB2 . 7157 1 4 . 1 1 2 2 PHE HB3 H 1 3.04 . . . . . . . 2 PHE HB3 . 7157 1 5 . 1 1 2 2 PHE HD1 H 1 7.28 . . . . . . . 2 PHE HD1 . 7157 1 6 . 1 1 2 2 PHE HD2 H 1 7.28 . . . . . . . 2 PHE HD2 . 7157 1 7 . 1 1 2 2 PHE HE1 H 1 7.38 . . . . . . . 2 PHE HE1 . 7157 1 8 . 1 1 2 2 PHE HE2 H 1 7.38 . . . . . . . 2 PHE HE2 . 7157 1 9 . 1 1 2 2 PHE HZ H 1 7.35 . . . . . . . 2 PHE HZ . 7157 1 10 . 1 1 3 3 THR H H 1 8.40 . . . . . . . 3 THR H . 7157 1 11 . 1 1 3 3 THR HA H 1 4.28 . . . . . . . 3 THR HA . 7157 1 12 . 1 1 3 3 THR HB H 1 4.09 . . . . . . . 3 THR HB . 7157 1 13 . 1 1 3 3 THR HG21 H 1 1.18 . . . . . . . 3 THR HG1 . 7157 1 14 . 1 1 3 3 THR HG22 H 1 1.18 . . . . . . . 3 THR HG1 . 7157 1 15 . 1 1 3 3 THR HG23 H 1 1.18 . . . . . . . 3 THR HG1 . 7157 1 16 . 1 1 4 4 ASN H H 1 8.61 . . . . . . . 4 ASN H . 7157 1 17 . 1 1 4 4 ASN HA H 1 4.68 . . . . . . . 4 ASN HA . 7157 1 18 . 1 1 4 4 ASN HB2 H 1 2.87 . . . . . . . 4 ASN HB2 . 7157 1 19 . 1 1 4 4 ASN HB3 H 1 2.80 . . . . . . . 4 ASN HB3 . 7157 1 20 . 1 1 4 4 ASN HD21 H 1 7.78 . . . . . . . 4 ASN HD21 . 7157 1 21 . 1 1 5 5 SER H H 1 8.40 . . . . . . . 5 SER H . 7157 1 22 . 1 1 5 5 SER HA H 1 4.30 . . . . . . . 5 SER HA . 7157 1 23 . 1 1 5 5 SER HB2 H 1 3.92 . . . . . . . 5 SER HB2 . 7157 1 24 . 1 1 5 5 SER HB3 H 1 3.87 . . . . . . . 5 SER HB3 . 7157 1 25 . 1 1 6 6 LEU H H 1 8.36 . . . . . . . 6 LEU H . 7157 1 26 . 1 1 6 6 LEU HA H 1 4.25 . . . . . . . 6 LEU HA . 7157 1 27 . 1 1 6 6 LEU HB2 H 1 1.66 . . . . . . . 6 LEU HB2 . 7157 1 28 . 1 1 6 6 LEU HB3 H 1 1.66 . . . . . . . 6 LEU HB3 . 7157 1 29 . 1 1 6 6 LEU HG H 1 1.62 . . . . . . . 6 LEU HG . 7157 1 30 . 1 1 6 6 LEU HD11 H 1 0.94 . . . . . . . 6 LEU HD1 . 7157 1 31 . 1 1 6 6 LEU HD12 H 1 0.94 . . . . . . . 6 LEU HD1 . 7157 1 32 . 1 1 6 6 LEU HD13 H 1 0.94 . . . . . . . 6 LEU HD1 . 7157 1 33 . 1 1 6 6 LEU HD21 H 1 0.88 . . . . . . . 6 LEU HD2 . 7157 1 34 . 1 1 6 6 LEU HD22 H 1 0.88 . . . . . . . 6 LEU HD2 . 7157 1 35 . 1 1 6 6 LEU HD23 H 1 0.88 . . . . . . . 6 LEU HD2 . 7157 1 36 . 1 1 7 7 ARG H H 1 8.30 . . . . . . . 7 ARG H . 7157 1 37 . 1 1 7 7 ARG HA H 1 4.23 . . . . . . . 7 ARG HA . 7157 1 38 . 1 1 7 7 ARG HB2 H 1 1.85 . . . . . . . 7 ARG HB2 . 7157 1 39 . 1 1 7 7 ARG HB3 H 1 1.73 . . . . . . . 7 ARG HB3 . 7157 1 40 . 1 1 7 7 ARG HG2 H 1 1.62 . . . . . . . 7 ARG HG2 . 7157 1 41 . 1 1 7 7 ARG HG3 H 1 1.62 . . . . . . . 7 ARG HG3 . 7157 1 42 . 1 1 7 7 ARG HD2 H 1 3.22 . . . . . . . 7 ARG HD2 . 7157 1 43 . 1 1 7 7 ARG HD3 H 1 3.22 . . . . . . . 7 ARG HD3 . 7157 1 44 . 1 1 7 7 ARG HH11 H 1 7.26 . . . . . . . 7 ARG NH1 . 7157 1 45 . 1 1 7 7 ARG HH12 H 1 7.24 . . . . . . . 7 ARG NH2 . 7157 1 46 . 1 1 8 8 MET H H 1 8.37 . . . . . . . 8 MET H . 7157 1 47 . 1 1 8 8 MET HA H 1 4.45 . . . . . . . 8 MET HA . 7157 1 48 . 1 1 8 8 MET HB2 H 1 2.10 . . . . . . . 8 MET HB2 . 7157 1 49 . 1 1 8 8 MET HB3 H 1 2.00 . . . . . . . 8 MET HB3 . 7157 1 50 . 1 1 8 8 MET HG2 H 1 2.61 . . . . . . . 8 MET HG2 . 7157 1 51 . 1 1 8 8 MET HG3 H 1 2.54 . . . . . . . 8 MET HG3 . 7157 1 52 . 1 1 8 8 MET HE1 H 1 2.12 . . . . . . . 8 MET HE . 7157 1 53 . 1 1 8 8 MET HE2 H 1 2.12 . . . . . . . 8 MET HE . 7157 1 54 . 1 1 8 8 MET HE3 H 1 2.12 . . . . . . . 8 MET HE . 7157 1 55 . 1 1 9 9 LEU H H 1 8.34 . . . . . . . 9 LEU H . 7157 1 56 . 1 1 9 9 LEU HA H 1 4.31 . . . . . . . 9 LEU HA . 7157 1 57 . 1 1 9 9 LEU HB2 H 1 1.66 . . . . . . . 9 LEU HB2 . 7157 1 58 . 1 1 9 9 LEU HB3 H 1 1.66 . . . . . . . 9 LEU HB3 . 7157 1 59 . 1 1 9 9 LEU HG H 1 1.62 . . . . . . . 9 LEU HG . 7157 1 60 . 1 1 9 9 LEU HD11 H 1 0.94 . . . . . . . 9 LEU HD1 . 7157 1 61 . 1 1 9 9 LEU HD12 H 1 0.94 . . . . . . . 9 LEU HD1 . 7157 1 62 . 1 1 9 9 LEU HD13 H 1 0.94 . . . . . . . 9 LEU HD1 . 7157 1 63 . 1 1 9 9 LEU HD21 H 1 0.88 . . . . . . . 9 LEU HD2 . 7157 1 64 . 1 1 9 9 LEU HD22 H 1 0.88 . . . . . . . 9 LEU HD2 . 7157 1 65 . 1 1 9 9 LEU HD23 H 1 0.88 . . . . . . . 9 LEU HD2 . 7157 1 66 . 1 1 10 10 GLN H H 1 8.43 . . . . . . . 10 GLN H . 7157 1 67 . 1 1 10 10 GLN HA H 1 4.29 . . . . . . . 10 GLN HA . 7157 1 68 . 1 1 10 10 GLN HB2 H 1 2.11 . . . . . . . 10 GLN HB2 . 7157 1 69 . 1 1 10 10 GLN HB3 H 1 2.00 . . . . . . . 10 GLN HB3 . 7157 1 70 . 1 1 10 10 GLN HG2 H 1 2.39 . . . . . . . 10 GLN HG2 . 7157 1 71 . 1 1 10 10 GLN HG3 H 1 2.39 . . . . . . . 10 GLN HG3 . 7157 1 72 . 1 1 10 10 GLN HE21 H 1 7.70 . . . . . . . 10 GLN HE21 . 7157 1 73 . 1 1 10 10 GLN HE22 H 1 7.67 . . . . . . . 10 GLN HE22 . 7157 1 74 . 1 1 11 11 GLN H H 1 8.49 . . . . . . . 11 GLN H . 7157 1 75 . 1 1 11 11 GLN HA H 1 4.29 . . . . . . . 11 GLN HA . 7157 1 76 . 1 1 11 11 GLN HB2 H 1 2.11 . . . . . . . 11 GLN HB2 . 7157 1 77 . 1 1 11 11 GLN HB3 H 1 2.00 . . . . . . . 11 GLN HB3 . 7157 1 78 . 1 1 11 11 GLN HG2 H 1 2.39 . . . . . . . 11 GLN HG2 . 7157 1 79 . 1 1 11 11 GLN HG3 H 1 2.39 . . . . . . . 11 GLN HG3 . 7157 1 80 . 1 1 11 11 GLN HE21 H 1 7.70 . . . . . . . 11 GLN HE21 . 7157 1 81 . 1 1 11 11 GLN HE22 H 1 7.67 . . . . . . . 11 GLN HE22 . 7157 1 82 . 1 1 12 12 LYS H H 1 8.55 . . . . . . . 12 LYS H . 7157 1 83 . 1 1 12 12 LYS HA H 1 4.29 . . . . . . . 12 LYS HA . 7157 1 84 . 1 1 12 12 LYS HB2 H 1 1.86 . . . . . . . 12 LYS HB2 . 7157 1 85 . 1 1 12 12 LYS HB3 H 1 1.78 . . . . . . . 12 LYS HB3 . 7157 1 86 . 1 1 12 12 LYS HG2 H 1 1.46 . . . . . . . 12 LYS HG2 . 7157 1 87 . 1 1 12 12 LYS HG3 H 1 1.46 . . . . . . . 12 LYS HG3 . 7157 1 88 . 1 1 12 12 LYS HD2 H 1 1.70 . . . . . . . 12 LYS HD2 . 7157 1 89 . 1 1 12 12 LYS HD3 H 1 1.70 . . . . . . . 12 LYS HD3 . 7157 1 90 . 1 1 12 12 LYS HE2 H 1 3.02 . . . . . . . 12 LYS HE2 . 7157 1 91 . 1 1 12 12 LYS HE3 H 1 3.02 . . . . . . . 12 LYS HE3 . 7157 1 92 . 1 1 12 12 LYS HZ1 H 1 7.60 . . . . . . . 12 LYS HZ . 7157 1 93 . 1 1 12 12 LYS HZ2 H 1 7.60 . . . . . . . 12 LYS HZ . 7157 1 94 . 1 1 12 12 LYS HZ3 H 1 7.60 . . . . . . . 12 LYS HZ . 7157 1 95 . 1 1 13 13 ARG H H 1 8.25 . . . . . . . 13 ARG H . 7157 1 96 . 1 1 13 13 ARG HA H 1 4.18 . . . . . . . 13 ARG HA . 7157 1 97 . 1 1 13 13 ARG HB2 H 1 1.85 . . . . . . . 13 ARG HB2 . 7157 1 98 . 1 1 13 13 ARG HB3 H 1 1.73 . . . . . . . 13 ARG HB3 . 7157 1 99 . 1 1 13 13 ARG HG2 H 1 1.62 . . . . . . . 13 ARG HG2 . 7157 1 100 . 1 1 13 13 ARG HG3 H 1 1.62 . . . . . . . 13 ARG HG3 . 7157 1 101 . 1 1 13 13 ARG HD2 H 1 3.22 . . . . . . . 13 ARG HD2 . 7157 1 102 . 1 1 13 13 ARG HD3 H 1 3.22 . . . . . . . 13 ARG HD3 . 7157 1 103 . 1 1 13 13 ARG HH11 H 1 7.26 . . . . . . . 13 ARG NH1 . 7157 1 104 . 1 1 13 13 ARG HH12 H 1 7.24 . . . . . . . 13 ARG NH2 . 7157 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_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 7157 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 isotropic 7157 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 . 1 1 1 1 GLY HA2 H 1 3.96 . . . . . . . 1 GLY HA2 . 7157 2 2 . 1 1 1 1 GLY HA3 H 1 3.86 . . . . . . . 1 GLY HA3 . 7157 2 3 . 1 1 2 2 PHE H H 1 8.79 . . . . . . . 2 PHE H . 7157 2 4 . 1 1 2 2 PHE HA H 1 4.67 . . . . . . . 2 PHE HA . 7157 2 5 . 1 1 2 2 PHE HB2 H 1 3.18 . . . . . . . 2 PHE HB2 . 7157 2 6 . 1 1 2 2 PHE HD1 H 1 7.30 . . . . . . . 2 PHE HD1 . 7157 2 7 . 1 1 2 2 PHE HD2 H 1 7.30 . . . . . . . 2 PHE HD2 . 7157 2 8 . 1 1 2 2 PHE HE1 H 1 7.33 . . . . . . . 2 PHE HE1 . 7157 2 9 . 1 1 2 2 PHE HE2 H 1 7.33 . . . . . . . 2 PHE HE2 . 7157 2 10 . 1 1 2 2 PHE HZ H 1 7.36 . . . . . . . 2 PHE HZ . 7157 2 11 . 1 1 3 3 THR H H 1 8.13 . . . . . . . 3 THR H . 7157 2 12 . 1 1 3 3 THR HA H 1 4.24 . . . . . . . 3 THR HA . 7157 2 13 . 1 1 3 3 THR HB H 1 4.15 . . . . . . . 3 THR HB . 7157 2 14 . 1 1 3 3 THR HG21 H 1 1.25 . . . . . . . 3 THR HG1 . 7157 2 15 . 1 1 3 3 THR HG22 H 1 1.25 . . . . . . . 3 THR HG1 . 7157 2 16 . 1 1 3 3 THR HG23 H 1 1.25 . . . . . . . 3 THR HG1 . 7157 2 17 . 1 1 4 4 ASN H H 1 8.19 . . . . . . . 4 ASN H . 7157 2 18 . 1 1 4 4 ASN HA H 1 4.65 . . . . . . . 4 ASN HA . 7157 2 19 . 1 1 4 4 ASN HB2 H 1 2.89 . . . . . . . 4 ASN HB2 . 7157 2 20 . 1 1 4 4 ASN HD21 H 1 7.70 . . . . . . . 4 ASN HD21 . 7157 2 21 . 1 1 4 4 ASN HD22 H 1 6.90 . . . . . . . 4 ASN HD22 . 7157 2 22 . 1 1 5 5 SER H H 1 8.13 . . . . . . . 5 SER H . 7157 2 23 . 1 1 5 5 SER HA H 1 4.35 . . . . . . . 5 SER HA . 7157 2 24 . 1 1 5 5 SER HB2 H 1 4.00 . . . . . . . 5 SER HB2 . 7157 2 25 . 1 1 6 6 LEU H H 1 8.03 . . . . . . . 6 LEU H . 7157 2 26 . 1 1 6 6 LEU HA H 1 4.19 . . . . . . . 6 LEU HA . 7157 2 27 . 1 1 6 6 LEU HB2 H 1 1.67 . . . . . . . 6 LEU HB2 . 7157 2 28 . 1 1 6 6 LEU HG H 1 1.63 . . . . . . . 6 LEU HG . 7157 2 29 . 1 1 6 6 LEU HD11 H 1 0.94 . . . . . . . 6 LEU HD1 . 7157 2 30 . 1 1 6 6 LEU HD12 H 1 0.94 . . . . . . . 6 LEU HD1 . 7157 2 31 . 1 1 6 6 LEU HD13 H 1 0.94 . . . . . . . 6 LEU HD1 . 7157 2 32 . 1 1 6 6 LEU HD21 H 1 0.88 . . . . . . . 6 LEU HD2 . 7157 2 33 . 1 1 6 6 LEU HD22 H 1 0.88 . . . . . . . 6 LEU HD2 . 7157 2 34 . 1 1 6 6 LEU HD23 H 1 0.88 . . . . . . . 6 LEU HD2 . 7157 2 35 . 1 1 7 7 ARG H H 1 7.92 . . . . . . . 7 ARG H . 7157 2 36 . 1 1 7 7 ARG HA H 1 4.13 . . . . . . . 7 ARG HA . 7157 2 37 . 1 1 7 7 ARG HB2 H 1 1.93 . . . . . . . 7 ARG HB2 . 7157 2 38 . 1 1 7 7 ARG HB3 H 1 1.80 . . . . . . . 7 ARG HB3 . 7157 2 39 . 1 1 7 7 ARG HG2 H 1 1.68 . . . . . . . 7 ARG HG2 . 7157 2 40 . 1 1 7 7 ARG HG3 H 1 1.68 . . . . . . . 7 ARG HG3 . 7157 2 41 . 1 1 7 7 ARG HD2 H 1 3.24 . . . . . . . 7 ARG HD2 . 7157 2 42 . 1 1 7 7 ARG HD3 H 1 3.24 . . . . . . . 7 ARG HD3 . 7157 2 43 . 1 1 7 7 ARG HH11 H 1 7.23 . . . . . . . 7 ARG NH1 . 7157 2 44 . 1 1 8 8 MET H H 1 7.90 . . . . . . . 8 MET H . 7157 2 45 . 1 1 8 8 MET HA H 1 4.32 . . . . . . . 8 MET HA . 7157 2 46 . 1 1 8 8 MET HB2 H 1 2.22 . . . . . . . 8 MET HB2 . 7157 2 47 . 1 1 8 8 MET HG2 H 1 2.71 . . . . . . . 8 MET HG2 . 7157 2 48 . 1 1 8 8 MET HG3 H 1 2.61 . . . . . . . 8 MET HG3 . 7157 2 49 . 1 1 9 9 LEU H H 1 7.96 . . . . . . . 9 LEU H . 7157 2 50 . 1 1 9 9 LEU HA H 1 4.23 . . . . . . . 9 LEU HA . 7157 2 51 . 1 1 9 9 LEU HB2 H 1 1.90 . . . . . . . 9 LEU HB2 . 7157 2 52 . 1 1 9 9 LEU HG H 1 1.80 . . . . . . . 9 LEU HG . 7157 2 53 . 1 1 9 9 LEU HD11 H 1 0.95 . . . . . . . 9 LEU HD1 . 7157 2 54 . 1 1 9 9 LEU HD12 H 1 0.95 . . . . . . . 9 LEU HD1 . 7157 2 55 . 1 1 9 9 LEU HD13 H 1 0.95 . . . . . . . 9 LEU HD1 . 7157 2 56 . 1 1 9 9 LEU HD21 H 1 0.92 . . . . . . . 9 LEU HD2 . 7157 2 57 . 1 1 9 9 LEU HD22 H 1 0.92 . . . . . . . 9 LEU HD2 . 7157 2 58 . 1 1 9 9 LEU HD23 H 1 0.92 . . . . . . . 9 LEU HD2 . 7157 2 59 . 1 1 10 10 GLN H H 1 7.98 . . . . . . . 10 GLN H . 7157 2 60 . 1 1 10 10 GLN HA H 1 4.22 . . . . . . . 10 GLN HA . 7157 2 61 . 1 1 10 10 GLN HB2 H 1 2.20 . . . . . . . 10 GLN HB2 . 7157 2 62 . 1 1 10 10 GLN HG2 H 1 2.56 . . . . . . . 10 GLN HG2 . 7157 2 63 . 1 1 10 10 GLN HG3 H 1 2.43 . . . . . . . 10 GLN HG3 . 7157 2 64 . 1 1 10 10 GLN HE21 H 1 7.54 . . . . . . . 10 GLN HE21 . 7157 2 65 . 1 1 10 10 GLN HE22 H 1 6.73 . . . . . . . 10 GLN HE22 . 7157 2 66 . 1 1 11 11 GLN H H 1 7.87 . . . . . . . 11 GLN H . 7157 2 67 . 1 1 11 11 GLN HA H 1 4.32 . . . . . . . 11 GLN HA . 7157 2 68 . 1 1 11 11 GLN HB2 H 1 2.23 . . . . . . . 11 GLN HB2 . 7157 2 69 . 1 1 11 11 GLN HB3 H 1 2.13 . . . . . . . 11 GLN HB3 . 7157 2 70 . 1 1 11 11 GLN HG2 H 1 2.50 . . . . . . . 11 GLN HG2 . 7157 2 71 . 1 1 11 11 GLN HE21 H 1 7.54 . . . . . . . 11 GLN HE21 . 7157 2 72 . 1 1 11 11 GLN HE22 H 1 6.73 . . . . . . . 11 GLN HE22 . 7157 2 73 . 1 1 12 12 LYS H H 1 8.06 . . . . . . . 12 LYS H . 7157 2 74 . 1 1 12 12 LYS HA H 1 4.36 . . . . . . . 12 LYS HA . 7157 2 75 . 1 1 12 12 LYS HB2 H 1 1.97 . . . . . . . 12 LYS HB2 . 7157 2 76 . 1 1 12 12 LYS HB3 H 1 1.90 . . . . . . . 12 LYS HB3 . 7157 2 77 . 1 1 12 12 LYS HG2 H 1 1.54 . . . . . . . 12 LYS HG2 . 7157 2 78 . 1 1 12 12 LYS HG3 H 1 1.54 . . . . . . . 12 LYS HG3 . 7157 2 79 . 1 1 12 12 LYS HD2 H 1 1.75 . . . . . . . 12 LYS HD2 . 7157 2 80 . 1 1 12 12 LYS HD3 H 1 1.75 . . . . . . . 12 LYS HD3 . 7157 2 81 . 1 1 12 12 LYS HE2 H 1 3.04 . . . . . . . 12 LYS HE2 . 7157 2 82 . 1 1 12 12 LYS HE3 H 1 3.04 . . . . . . . 12 LYS HE3 . 7157 2 83 . 1 1 12 12 LYS HZ1 H 1 7.67 . . . . . . . 12 LYS HZ . 7157 2 84 . 1 1 12 12 LYS HZ2 H 1 7.67 . . . . . . . 12 LYS HZ . 7157 2 85 . 1 1 12 12 LYS HZ3 H 1 7.67 . . . . . . . 12 LYS HZ . 7157 2 86 . 1 1 13 13 ARG H H 1 8.08 . . . . . . . 13 ARG H . 7157 2 87 . 1 1 13 13 ARG HA H 1 4.37 . . . . . . . 13 ARG HA . 7157 2 88 . 1 1 13 13 ARG HB2 H 1 1.97 . . . . . . . 13 ARG HB2 . 7157 2 89 . 1 1 13 13 ARG HB3 H 1 1.81 . . . . . . . 13 ARG HB3 . 7157 2 90 . 1 1 13 13 ARG HG2 H 1 1.70 . . . . . . . 13 ARG HG2 . 7157 2 91 . 1 1 13 13 ARG HG3 H 1 1.70 . . . . . . . 13 ARG HG3 . 7157 2 92 . 1 1 13 13 ARG HD2 H 1 3.24 . . . . . . . 13 ARG HD2 . 7157 2 93 . 1 1 13 13 ARG HD3 H 1 3.24 . . . . . . . 13 ARG HD3 . 7157 2 94 . 1 1 13 13 ARG HH11 H 1 7.25 . . . . . . . 13 ARG NH1 . 7157 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_chem_shift_list_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 7157 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_3 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 isotropic 7157 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 GLY HA2 H 1 4.06 . . . . . . A 1 GLY HA2 . 7157 3 2 . 1 1 1 1 GLY HA3 H 1 3.93 . . . . . . A 1 GLY HA3 . 7157 3 3 . 1 1 2 2 PHE H H 1 8.75 . . . . . . A 2 PHE H . 7157 3 4 . 1 1 2 2 PHE HA H 1 4.52 . . . . . . A 2 PHE HA . 7157 3 5 . 1 1 2 2 PHE HB2 H 1 3.23 . . . . . . A 2 PHE HB2 . 7157 3 6 . 1 1 2 2 PHE HB3 H 1 3.18 . . . . . . A 2 PHE HB3 . 7157 3 7 . 1 1 2 2 PHE HD1 H 1 7.17 . . . . . . A 2 PHE HD1 . 7157 3 8 . 1 1 2 2 PHE HD2 H 1 7.17 . . . . . . A 2 PHE HD2 . 7157 3 9 . 1 1 2 2 PHE HE1 H 1 7.28 . . . . . . A 2 PHE HE1 . 7157 3 10 . 1 1 2 2 PHE HE2 H 1 7.28 . . . . . . A 2 PHE HE2 . 7157 3 11 . 1 1 2 2 PHE HZ H 1 7.25 . . . . . . A 2 PHE HZ . 7157 3 12 . 1 1 3 3 THR H H 1 8.34 . . . . . . A 3 THR H . 7157 3 13 . 1 1 3 3 THR HA H 1 4.21 . . . . . . A 3 THR HA . 7157 3 14 . 1 1 3 3 THR HB H 1 3.85 . . . . . . A 3 THR HB . 7157 3 15 . 1 1 3 3 THR HG21 H 1 1.25 . . . . . . A 3 THR HG1 . 7157 3 16 . 1 1 3 3 THR HG22 H 1 1.25 . . . . . . A 3 THR HG1 . 7157 3 17 . 1 1 3 3 THR HG23 H 1 1.25 . . . . . . A 3 THR HG1 . 7157 3 18 . 1 1 4 4 ASN H H 1 7.97 . . . . . . A 4 ASN H . 7157 3 19 . 1 1 4 4 ASN HA H 1 4.53 . . . . . . A 4 ASN HA . 7157 3 20 . 1 1 4 4 ASN HB2 H 1 2.86 . . . . . . A 4 ASN HB2 . 7157 3 21 . 1 1 4 4 ASN HD21 H 1 7.74 . . . . . . A 4 ASN HD21 . 7157 3 22 . 1 1 4 4 ASN HD22 H 1 6.96 . . . . . . A 4 ASN HD22 . 7157 3 23 . 1 1 5 5 SER H H 1 8.04 . . . . . . A 5 SER H . 7157 3 24 . 1 1 5 5 SER HA H 1 4.29 . . . . . . A 5 SER HA . 7157 3 25 . 1 1 5 5 SER HB2 H 1 3.98 . . . . . . A 5 SER HB2 . 7157 3 26 . 1 1 5 5 SER HB3 H 1 3.86 . . . . . . A 5 SER HB3 . 7157 3 27 . 1 1 6 6 LEU H H 1 7.95 . . . . . . A 6 LEU H . 7157 3 28 . 1 1 6 6 LEU HA H 1 4.05 . . . . . . A 6 LEU HA . 7157 3 29 . 1 1 6 6 LEU HB2 H 1 1.73 . . . . . . A 6 LEU HB2 . 7157 3 30 . 1 1 6 6 LEU HB3 H 1 1.53 . . . . . . A 6 LEU HB3 . 7157 3 31 . 1 1 6 6 LEU HG H 1 1.53 . . . . . . A 6 LEU HG . 7157 3 32 . 1 1 6 6 LEU HD11 H 1 0.85 . . . . . . A 6 LEU HD1 . 7157 3 33 . 1 1 6 6 LEU HD12 H 1 0.85 . . . . . . A 6 LEU HD1 . 7157 3 34 . 1 1 6 6 LEU HD13 H 1 0.85 . . . . . . A 6 LEU HD1 . 7157 3 35 . 1 1 6 6 LEU HD21 H 1 0.82 . . . . . . A 6 LEU HD2 . 7157 3 36 . 1 1 6 6 LEU HD22 H 1 0.82 . . . . . . A 6 LEU HD2 . 7157 3 37 . 1 1 6 6 LEU HD23 H 1 0.82 . . . . . . A 6 LEU HD2 . 7157 3 38 . 1 1 7 7 ARG H H 1 7.92 . . . . . . A 7 ARG H . 7157 3 39 . 1 1 7 7 ARG HA H 1 4.08 . . . . . . A 7 ARG HA . 7157 3 40 . 1 1 7 7 ARG HB2 H 1 1.96 . . . . . . A 7 ARG HB2 . 7157 3 41 . 1 1 7 7 ARG HB3 H 1 1.67 . . . . . . A 7 ARG HB3 . 7157 3 42 . 1 1 7 7 ARG HG2 H 1 1.80 . . . . . . A 7 ARG HG2 . 7157 3 43 . 1 1 7 7 ARG HG3 H 1 1.80 . . . . . . A 7 ARG HG3 . 7157 3 44 . 1 1 7 7 ARG HD2 H 1 3.20 . . . . . . A 7 ARG HD2 . 7157 3 45 . 1 1 7 7 ARG HD3 H 1 3.20 . . . . . . A 7 ARG HD3 . 7157 3 46 . 1 1 8 8 MET H H 1 7.94 . . . . . . A 8 MET H . 7157 3 47 . 1 1 8 8 MET HA H 1 4.26 . . . . . . A 8 MET HA . 7157 3 48 . 1 1 8 8 MET HB2 H 1 2.25 . . . . . . A 8 MET HB2 . 7157 3 49 . 1 1 8 8 MET HG2 H 1 2.74 . . . . . . A 8 MET HG2 . 7157 3 50 . 1 1 8 8 MET HG3 H 1 2.60 . . . . . . A 8 MET HG3 . 7157 3 51 . 1 1 9 9 LEU H H 1 7.88 . . . . . . A 9 LEU H . 7157 3 52 . 1 1 9 9 LEU HA H 1 4.09 . . . . . . A 9 LEU HA . 7157 3 53 . 1 1 9 9 LEU HB2 H 1 1.97 . . . . . . A 9 LEU HB2 . 7157 3 54 . 1 1 9 9 LEU HB3 H 1 1.89 . . . . . . A 9 LEU HB3 . 7157 3 55 . 1 1 9 9 LEU HG H 1 1.68 . . . . . . A 9 LEU HG . 7157 3 56 . 1 1 9 9 LEU HD11 H 1 0.95 . . . . . . A 9 LEU HD1 . 7157 3 57 . 1 1 9 9 LEU HD12 H 1 0.95 . . . . . . A 9 LEU HD1 . 7157 3 58 . 1 1 9 9 LEU HD13 H 1 0.95 . . . . . . A 9 LEU HD1 . 7157 3 59 . 1 1 9 9 LEU HD21 H 1 0.90 . . . . . . A 9 LEU HD2 . 7157 3 60 . 1 1 9 9 LEU HD22 H 1 0.90 . . . . . . A 9 LEU HD2 . 7157 3 61 . 1 1 9 9 LEU HD23 H 1 0.90 . . . . . . A 9 LEU HD2 . 7157 3 62 . 1 1 10 10 GLN H H 1 8.02 . . . . . . A 10 GLN H . 7157 3 63 . 1 1 10 10 GLN HA H 1 4.04 . . . . . . A 10 GLN HA . 7157 3 64 . 1 1 10 10 GLN HB2 H 1 2.26 . . . . . . A 10 GLN HB2 . 7157 3 65 . 1 1 10 10 GLN HB3 H 1 2.11 . . . . . . A 10 GLN HB3 . 7157 3 66 . 1 1 10 10 GLN HG2 H 1 2.47 . . . . . . A 10 GLN HG2 . 7157 3 67 . 1 1 10 10 GLN HG3 H 1 2.39 . . . . . . A 10 GLN HG3 . 7157 3 68 . 1 1 10 10 GLN HE21 H 1 7.50 . . . . . . A 10 GLN HE21 . 7157 3 69 . 1 1 10 10 GLN HE22 H 1 6.80 . . . . . . A 10 GLN HE22 . 7157 3 70 . 1 1 11 11 GLN H H 1 7.79 . . . . . . A 11 GLN H . 7157 3 71 . 1 1 11 11 GLN HA H 1 4.19 . . . . . . A 11 GLN HA . 7157 3 72 . 1 1 11 11 GLN HB2 H 1 2.14 . . . . . . A 11 GLN HB2 . 7157 3 73 . 1 1 11 11 GLN HG2 H 1 2.53 . . . . . . A 11 GLN HG2 . 7157 3 74 . 1 1 11 11 GLN HG3 H 1 2.47 . . . . . . A 11 GLN HG3 . 7157 3 75 . 1 1 11 11 GLN HE21 H 1 7.50 . . . . . . A 11 GLN HE21 . 7157 3 76 . 1 1 11 11 GLN HE22 H 1 6.80 . . . . . . A 11 GLN HE22 . 7157 3 77 . 1 1 12 12 LYS H H 1 7.81 . . . . . . A 12 LYS H . 7157 3 78 . 1 1 12 12 LYS HA H 1 4.29 . . . . . . A 12 LYS HA . 7157 3 79 . 1 1 12 12 LYS HB2 H 1 1.94 . . . . . . A 12 LYS HB2 . 7157 3 80 . 1 1 12 12 LYS HG2 H 1 1.54 . . . . . . A 12 LYS HG2 . 7157 3 81 . 1 1 12 12 LYS HG3 H 1 1.54 . . . . . . A 12 LYS HG3 . 7157 3 82 . 1 1 12 12 LYS HD2 H 1 1.71 . . . . . . A 12 LYS HD2 . 7157 3 83 . 1 1 12 12 LYS HD3 H 1 1.71 . . . . . . A 12 LYS HD3 . 7157 3 84 . 1 1 12 12 LYS HE2 H 1 3.01 . . . . . . A 12 LYS HE2 . 7157 3 85 . 1 1 12 12 LYS HE3 H 1 3.01 . . . . . . A 12 LYS HE3 . 7157 3 86 . 1 1 12 12 LYS HZ1 H 1 7.48 . . . . . . A 12 LYS HZ . 7157 3 87 . 1 1 12 12 LYS HZ2 H 1 7.48 . . . . . . A 12 LYS HZ . 7157 3 88 . 1 1 12 12 LYS HZ3 H 1 7.48 . . . . . . A 12 LYS HZ . 7157 3 89 . 1 1 13 13 ARG H H 1 7.63 . . . . . . A 13 ARG H . 7157 3 90 . 1 1 13 13 ARG HA H 1 4.24 . . . . . . A 13 ARG HA . 7157 3 91 . 1 1 13 13 ARG HB2 H 1 1.83 . . . . . . A 13 ARG HB2 . 7157 3 92 . 1 1 13 13 ARG HG2 H 1 1.82 . . . . . . A 13 ARG HG2 . 7157 3 93 . 1 1 13 13 ARG HG3 H 1 1.82 . . . . . . A 13 ARG HG3 . 7157 3 94 . 1 1 13 13 ARG HD2 H 1 3.20 . . . . . . A 13 ARG HD2 . 7157 3 95 . 1 1 13 13 ARG HD3 H 1 3.20 . . . . . . A 13 ARG HD3 . 7157 3 96 . 1 1 13 13 ARG HH11 H 1 7.14 . . . . . . A 13 ARG NH1 . 7157 3 stop_ save_