################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5708 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_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 . 5708 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 GLY HA2 H 1 4.02 0.01 . 1 . . . . . . . . 5708 1 2 . 1 1 1 1 GLY HA3 H 1 4.16 0.01 . 1 . . . . . . . . 5708 1 3 . 1 1 2 2 LEU H H 1 8.71 0.01 . 1 . . . . . . . . 5708 1 4 . 1 1 2 2 LEU HD11 H 1 0.96 0.01 . 1 . . . . . . . . 5708 1 5 . 1 1 2 2 LEU HD12 H 1 0.96 0.01 . 1 . . . . . . . . 5708 1 6 . 1 1 2 2 LEU HD13 H 1 0.96 0.01 . 1 . . . . . . . . 5708 1 7 . 1 1 2 2 LEU HD21 H 1 0.88 0.01 . 1 . . . . . . . . 5708 1 8 . 1 1 2 2 LEU HD22 H 1 0.88 0.01 . 1 . . . . . . . . 5708 1 9 . 1 1 2 2 LEU HD23 H 1 0.88 0.01 . 1 . . . . . . . . 5708 1 10 . 1 1 2 2 LEU HB2 H 1 1.69 0.01 . 1 . . . . . . . . 5708 1 11 . 1 1 2 2 LEU HB3 H 1 1.56 0.01 . 1 . . . . . . . . 5708 1 12 . 1 1 2 2 LEU HA H 1 4.03 0.01 . 1 . . . . . . . . 5708 1 13 . 1 1 2 2 LEU HG H 1 1.58 0.01 . 1 . . . . . . . . 5708 1 14 . 1 1 3 3 PHE H H 1 8.47 0.01 . 1 . . . . . . . . 5708 1 15 . 1 1 3 3 PHE HE1 H 1 7.21 0.01 . 1 . . . . . . . . 5708 1 16 . 1 1 3 3 PHE HE2 H 1 7.21 0.01 . 1 . . . . . . . . 5708 1 17 . 1 1 3 3 PHE HZ H 1 7.21 0.01 . 1 . . . . . . . . 5708 1 18 . 1 1 3 3 PHE HD1 H 1 7.26 0.01 . 1 . . . . . . . . 5708 1 19 . 1 1 3 3 PHE HD2 H 1 7.26 0.01 . 1 . . . . . . . . 5708 1 20 . 1 1 3 3 PHE HA H 1 4.41 0.01 . 1 . . . . . . . . 5708 1 21 . 1 1 3 3 PHE HB2 H 1 3.24 0.01 . 1 . . . . . . . . 5708 1 22 . 1 1 4 4 ASP H H 1 7.86 0.01 . 1 . . . . . . . . 5708 1 23 . 1 1 4 4 ASP HA H 1 4.27 0.01 . 1 . . . . . . . . 5708 1 24 . 1 1 4 4 ASP HB2 H 1 2.73 0.01 . 1 . . . . . . . . 5708 1 25 . 1 1 4 4 ASP HB3 H 1 2.81 0.01 . 1 . . . . . . . . 5708 1 26 . 1 1 5 5 LYS H H 1 7.90 0.01 . 1 . . . . . . . . 5708 1 27 . 1 1 5 5 LYS HB2 H 1 1.94 0.01 . 1 . . . . . . . . 5708 1 28 . 1 1 5 5 LYS HB3 H 1 2.07 0.01 . 1 . . . . . . . . 5708 1 29 . 1 1 5 5 LYS HG2 H 1 1.55 0.01 . 1 . . . . . . . . 5708 1 30 . 1 1 5 5 LYS HG3 H 1 1.49 0.01 . 1 . . . . . . . . 5708 1 31 . 1 1 5 5 LYS HD2 H 1 1.71 0.01 . 1 . . . . . . . . 5708 1 32 . 1 1 5 5 LYS HE2 H 1 3.02 0.01 . 1 . . . . . . . . 5708 1 33 . 1 1 5 5 LYS HA H 1 4.14 0.01 . 1 . . . . . . . . 5708 1 34 . 1 1 6 6 LEU H H 1 8.18 0.01 . 1 . . . . . . . . 5708 1 35 . 1 1 6 6 LEU HB2 H 1 1.64 0.01 . 1 . . . . . . . . 5708 1 36 . 1 1 6 6 LEU HB3 H 1 1.86 0.01 . 1 . . . . . . . . 5708 1 37 . 1 1 6 6 LEU HD11 H 1 0.94 0.01 . 1 . . . . . . . . 5708 1 38 . 1 1 6 6 LEU HD12 H 1 0.94 0.01 . 1 . . . . . . . . 5708 1 39 . 1 1 6 6 LEU HD13 H 1 0.94 0.01 . 1 . . . . . . . . 5708 1 40 . 1 1 6 6 LEU HD21 H 1 0.90 0.01 . 1 . . . . . . . . 5708 1 41 . 1 1 6 6 LEU HD22 H 1 0.90 0.01 . 1 . . . . . . . . 5708 1 42 . 1 1 6 6 LEU HD23 H 1 0.90 0.01 . 1 . . . . . . . . 5708 1 43 . 1 1 6 6 LEU HG H 1 1.57 0.01 . 1 . . . . . . . . 5708 1 44 . 1 1 6 6 LEU HA H 1 4.08 0.01 . 1 . . . . . . . . 5708 1 45 . 1 1 7 7 LYS H H 1 8.27 0.01 . 1 . . . . . . . . 5708 1 46 . 1 1 7 7 LYS HB2 H 1 1.73 0.01 . 1 . . . . . . . . 5708 1 47 . 1 1 7 7 LYS HB3 H 1 1.81 0.01 . 1 . . . . . . . . 5708 1 48 . 1 1 7 7 LYS HG2 H 1 1.41 0.01 . 1 . . . . . . . . 5708 1 49 . 1 1 7 7 LYS HG3 H 1 1.29 0.01 . 1 . . . . . . . . 5708 1 50 . 1 1 7 7 LYS HD2 H 1 1.62 0.01 . 1 . . . . . . . . 5708 1 51 . 1 1 7 7 LYS HE2 H 1 2.78 0.01 . 1 . . . . . . . . 5708 1 52 . 1 1 7 7 LYS HA H 1 3.81 0.01 . 1 . . . . . . . . 5708 1 53 . 1 1 8 8 SER H H 1 7.79 0.01 . 1 . . . . . . . . 5708 1 54 . 1 1 8 8 SER HA H 1 4.27 0.01 . 1 . . . . . . . . 5708 1 55 . 1 1 8 8 SER HB2 H 1 4.04 0.01 . 1 . . . . . . . . 5708 1 56 . 1 1 9 9 LEU H H 1 7.77 0.01 . 1 . . . . . . . . 5708 1 57 . 1 1 9 9 LEU HB2 H 1 1.69 0.01 . 1 . . . . . . . . 5708 1 58 . 1 1 9 9 LEU HB3 H 1 1.96 0.01 . 1 . . . . . . . . 5708 1 59 . 1 1 9 9 LEU HG H 1 1.86 0.01 . 1 . . . . . . . . 5708 1 60 . 1 1 9 9 LEU HD11 H 1 0.95 0.01 . 1 . . . . . . . . 5708 1 61 . 1 1 9 9 LEU HD12 H 1 0.95 0.01 . 1 . . . . . . . . 5708 1 62 . 1 1 9 9 LEU HD13 H 1 0.95 0.01 . 1 . . . . . . . . 5708 1 63 . 1 1 9 9 LEU HD21 H 1 0.92 0.01 . 1 . . . . . . . . 5708 1 64 . 1 1 9 9 LEU HD22 H 1 0.92 0.01 . 1 . . . . . . . . 5708 1 65 . 1 1 9 9 LEU HD23 H 1 0.92 0.01 . 1 . . . . . . . . 5708 1 66 . 1 1 9 9 LEU HA H 1 4.22 0.01 . 1 . . . . . . . . 5708 1 67 . 1 1 10 10 VAL H H 1 7.68 0.01 . 1 . . . . . . . . 5708 1 68 . 1 1 10 10 VAL HG11 H 1 1.03 0.01 . 1 . . . . . . . . 5708 1 69 . 1 1 10 10 VAL HG12 H 1 1.03 0.01 . 1 . . . . . . . . 5708 1 70 . 1 1 10 10 VAL HG13 H 1 1.03 0.01 . 1 . . . . . . . . 5708 1 71 . 1 1 10 10 VAL HG21 H 1 0.97 0.01 . 1 . . . . . . . . 5708 1 72 . 1 1 10 10 VAL HG22 H 1 0.97 0.01 . 1 . . . . . . . . 5708 1 73 . 1 1 10 10 VAL HG23 H 1 0.97 0.01 . 1 . . . . . . . . 5708 1 74 . 1 1 10 10 VAL HA H 1 3.97 0.01 . 1 . . . . . . . . 5708 1 75 . 1 1 10 10 VAL HB H 1 2.24 0.01 . 1 . . . . . . . . 5708 1 76 . 1 1 11 11 SER H H 1 7.93 0.01 . 1 . . . . . . . . 5708 1 77 . 1 1 11 11 SER HB2 H 1 3.94 0.01 . 1 . . . . . . . . 5708 1 78 . 1 1 11 11 SER HB3 H 1 4.02 0.01 . 1 . . . . . . . . 5708 1 79 . 1 1 11 11 SER HA H 1 4.37 0.01 . 1 . . . . . . . . 5708 1 80 . 1 1 12 12 ASP H H 1 8.22 0.01 . 1 . . . . . . . . 5708 1 81 . 1 1 12 12 ASP HA H 1 4.68 0.01 . 1 . . . . . . . . 5708 1 82 . 1 1 12 12 ASP HB2 H 1 2.87 0.01 . 1 . . . . . . . . 5708 1 83 . 1 1 13 13 ASP H H 1 8.16 0.01 . 1 . . . . . . . . 5708 1 84 . 1 1 13 13 ASP HB2 H 1 2.82 0.01 . 1 . . . . . . . . 5708 1 85 . 1 1 13 13 ASP HB3 H 1 2.89 0.01 . 1 . . . . . . . . 5708 1 86 . 1 1 13 13 ASP HA H 1 4.71 0.01 . 1 . . . . . . . . 5708 1 87 . 1 1 14 14 LYS H H 1 7.93 0.01 . 1 . . . . . . . . 5708 1 88 . 1 1 14 14 LYS HB2 H 1 1.83 0.01 . 1 . . . . . . . . 5708 1 89 . 1 1 14 14 LYS HB3 H 1 1.96 0.01 . 1 . . . . . . . . 5708 1 90 . 1 1 14 14 LYS HG2 H 1 1.50 0.01 . 1 . . . . . . . . 5708 1 91 . 1 1 14 14 LYS HD2 H 1 1.73 0.01 . 1 . . . . . . . . 5708 1 92 . 1 1 14 14 LYS HE2 H 1 3.05 0.01 . 1 . . . . . . . . 5708 1 93 . 1 1 14 14 LYS HA H 1 4.37 0.01 . 1 . . . . . . . . 5708 1 94 . 1 1 15 15 LYS H H 1 7.83 0.01 . 1 . . . . . . . . 5708 1 95 . 1 1 15 15 LYS HB2 H 1 1.88 0.01 . 1 . . . . . . . . 5708 1 96 . 1 1 15 15 LYS HB3 H 1 1.94 0.01 . 1 . . . . . . . . 5708 1 97 . 1 1 15 15 LYS HG2 H 1 1.44 0.01 . 1 . . . . . . . . 5708 1 98 . 1 1 15 15 LYS HD2 H 1 1.78 0.01 . 1 . . . . . . . . 5708 1 99 . 1 1 15 15 LYS HE2 H 1 3.00 0.01 . 1 . . . . . . . . 5708 1 100 . 1 1 15 15 LYS HA H 1 4.19 0.01 . 1 . . . . . . . . 5708 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_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 5708 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_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 . 5708 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 3.94 0.01 . 1 . . . . . . . . 5708 2 2 . 1 1 2 2 LEU H H 1 9.17 0.01 . 1 . . . . . . . . 5708 2 3 . 1 1 2 2 LEU HB2 H 1 1.42 0.01 . 1 . . . . . . . . 5708 2 4 . 1 1 2 2 LEU HB3 H 1 1.63 0.01 . 1 . . . . . . . . 5708 2 5 . 1 1 2 2 LEU HD11 H 1 0.88 0.01 . 1 . . . . . . . . 5708 2 6 . 1 1 2 2 LEU HD12 H 1 0.88 0.01 . 1 . . . . . . . . 5708 2 7 . 1 1 2 2 LEU HD13 H 1 0.88 0.01 . 1 . . . . . . . . 5708 2 8 . 1 1 2 2 LEU HD21 H 1 0.82 0.01 . 1 . . . . . . . . 5708 2 9 . 1 1 2 2 LEU HD22 H 1 0.82 0.01 . 1 . . . . . . . . 5708 2 10 . 1 1 2 2 LEU HD23 H 1 0.82 0.01 . 1 . . . . . . . . 5708 2 11 . 1 1 2 2 LEU HG H 1 1.47 0.01 . 1 . . . . . . . . 5708 2 12 . 1 1 2 2 LEU HA H 1 4.06 0.01 . 1 . . . . . . . . 5708 2 13 . 1 1 3 3 PHE H H 1 8.95 0.01 . 1 . . . . . . . . 5708 2 14 . 1 1 3 3 PHE HA H 1 4.35 0.01 . 1 . . . . . . . . 5708 2 15 . 1 1 3 3 PHE HB2 H 1 3.19 0.01 . 1 . . . . . . . . 5708 2 16 . 1 1 3 3 PHE HD1 H 1 7.25 0.01 . 1 . . . . . . . . 5708 2 17 . 1 1 3 3 PHE HD2 H 1 7.25 0.01 . 1 . . . . . . . . 5708 2 18 . 1 1 3 3 PHE HE1 H 1 7.19 0.01 . 1 . . . . . . . . 5708 2 19 . 1 1 3 3 PHE HE2 H 1 7.19 0.01 . 1 . . . . . . . . 5708 2 20 . 1 1 3 3 PHE HZ H 1 7.19 0.01 . 1 . . . . . . . . 5708 2 21 . 1 1 4 4 ASP H H 1 7.90 0.01 . 1 . . . . . . . . 5708 2 22 . 1 1 4 4 ASP HA H 1 4.27 0.01 . 1 . . . . . . . . 5708 2 23 . 1 1 4 4 ASP HB2 H 1 2.75 0.01 . 1 . . . . . . . . 5708 2 24 . 1 1 5 5 LYS H H 1 7.99 0.01 . 1 . . . . . . . . 5708 2 25 . 1 1 5 5 LYS HA H 1 4.15 0.01 . 1 . . . . . . . . 5708 2 26 . 1 1 5 5 LYS HB2 H 1 1.89 0.01 . 1 . . . . . . . . 5708 2 27 . 1 1 5 5 LYS HB3 H 1 1.99 0.01 . 1 . . . . . . . . 5708 2 28 . 1 1 5 5 LYS HG2 H 1 1.53 0.01 . 1 . . . . . . . . 5708 2 29 . 1 1 5 5 LYS HG3 H 1 1.49 0.01 . 1 . . . . . . . . 5708 2 30 . 1 1 5 5 LYS HD2 H 1 1.68 0.01 . 1 . . . . . . . . 5708 2 31 . 1 1 5 5 LYS HE2 H 1 2.98 0.01 . 1 . . . . . . . . 5708 2 32 . 1 1 6 6 LEU H H 1 8.18 0.01 . 1 . . . . . . . . 5708 2 33 . 1 1 6 6 LEU HB2 H 1 1.81 0.01 . 1 . . . . . . . . 5708 2 34 . 1 1 6 6 LEU HB3 H 1 1.58 0.01 . 1 . . . . . . . . 5708 2 35 . 1 1 6 6 LEU HD11 H 1 0.92 0.01 . 1 . . . . . . . . 5708 2 36 . 1 1 6 6 LEU HD12 H 1 0.92 0.01 . 1 . . . . . . . . 5708 2 37 . 1 1 6 6 LEU HD13 H 1 0.92 0.01 . 1 . . . . . . . . 5708 2 38 . 1 1 6 6 LEU HD21 H 1 0.84 0.01 . 1 . . . . . . . . 5708 2 39 . 1 1 6 6 LEU HD22 H 1 0.84 0.01 . 1 . . . . . . . . 5708 2 40 . 1 1 6 6 LEU HD23 H 1 0.84 0.01 . 1 . . . . . . . . 5708 2 41 . 1 1 7 7 LYS H H 1 8.14 0.01 . 1 . . . . . . . . 5708 2 42 . 1 1 7 7 LYS HA H 1 3.84 0.01 . 1 . . . . . . . . 5708 2 43 . 1 1 7 7 LYS HB2 H 1 1.83 0.01 . 1 . . . . . . . . 5708 2 44 . 1 1 7 7 LYS HB3 H 1 1.74 0.01 . 1 . . . . . . . . 5708 2 45 . 1 1 7 7 LYS HG2 H 1 1.42 0.01 . 1 . . . . . . . . 5708 2 46 . 1 1 7 7 LYS HG3 H 1 1.34 0.01 . 1 . . . . . . . . 5708 2 47 . 1 1 7 7 LYS HD2 H 1 1.63 0.01 . 1 . . . . . . . . 5708 2 48 . 1 1 7 7 LYS HE2 H 1 2.90 0.01 . 1 . . . . . . . . 5708 2 49 . 1 1 8 8 SER H H 1 7.79 0.01 . 1 . . . . . . . . 5708 2 50 . 1 1 8 8 SER HA H 1 4.30 0.01 . 1 . . . . . . . . 5708 2 51 . 1 1 8 8 SER HB2 H 1 4.01 0.01 . 1 . . . . . . . . 5708 2 52 . 1 1 9 9 LEU H H 1 7.72 0.01 . 1 . . . . . . . . 5708 2 53 . 1 1 9 9 LEU HA H 1 4.25 0.01 . 1 . . . . . . . . 5708 2 54 . 1 1 9 9 LEU HB2 H 1 1.92 0.01 . 1 . . . . . . . . 5708 2 55 . 1 1 9 9 LEU HB3 H 1 1.63 0.01 . 1 . . . . . . . . 5708 2 56 . 1 1 9 9 LEU HD11 H 1 0.88 0.01 . 1 . . . . . . . . 5708 2 57 . 1 1 9 9 LEU HD12 H 1 0.88 0.01 . 1 . . . . . . . . 5708 2 58 . 1 1 9 9 LEU HD13 H 1 0.88 0.01 . 1 . . . . . . . . 5708 2 59 . 1 1 9 9 LEU HG H 1 1.84 0.01 . 1 . . . . . . . . 5708 2 60 . 1 1 10 10 VAL H H 1 7.59 0.01 . 1 . . . . . . . . 5708 2 61 . 1 1 10 10 VAL HA H 1 4.14 0.01 . 1 . . . . . . . . 5708 2 62 . 1 1 10 10 VAL HB H 1 2.25 0.01 . 1 . . . . . . . . 5708 2 63 . 1 1 10 10 VAL HG11 H 1 0.97 0.01 . 1 . . . . . . . . 5708 2 64 . 1 1 10 10 VAL HG12 H 1 0.97 0.01 . 1 . . . . . . . . 5708 2 65 . 1 1 10 10 VAL HG13 H 1 0.97 0.01 . 1 . . . . . . . . 5708 2 66 . 1 1 10 10 VAL HG21 H 1 0.94 0.01 . 1 . . . . . . . . 5708 2 67 . 1 1 10 10 VAL HG22 H 1 0.94 0.01 . 1 . . . . . . . . 5708 2 68 . 1 1 10 10 VAL HG23 H 1 0.94 0.01 . 1 . . . . . . . . 5708 2 69 . 1 1 11 11 SER H H 1 7.93 0.01 . 1 . . . . . . . . 5708 2 70 . 1 1 11 11 SER HA H 1 4.45 0.01 . 1 . . . . . . . . 5708 2 71 . 1 1 11 11 SER HB2 H 1 3.94 0.01 . 1 . . . . . . . . 5708 2 72 . 1 1 11 11 SER HB3 H 1 3.89 0.01 . 1 . . . . . . . . 5708 2 73 . 1 1 12 12 ASP H H 1 8.33 0.01 . 1 . . . . . . . . 5708 2 74 . 1 1 12 12 ASP HA H 1 4.66 0.01 . 1 . . . . . . . . 5708 2 75 . 1 1 12 12 ASP HB2 H 1 2.77 0.01 . 1 . . . . . . . . 5708 2 76 . 1 1 13 13 ASP H H 1 8.24 0.01 . 1 . . . . . . . . 5708 2 77 . 1 1 13 13 ASP HA H 1 4.63 0.01 . 1 . . . . . . . . 5708 2 78 . 1 1 13 13 ASP HB2 H 1 2.74 0.01 . 1 . . . . . . . . 5708 2 79 . 1 1 14 14 LYS H H 1 8.08 0.01 . 1 . . . . . . . . 5708 2 80 . 1 1 14 14 LYS HB2 H 1 1.89 0.01 . 1 . . . . . . . . 5708 2 81 . 1 1 14 14 LYS HB3 H 1 1.79 0.01 . 1 . . . . . . . . 5708 2 82 . 1 1 14 14 LYS HG2 H 1 1.45 0.01 . 1 . . . . . . . . 5708 2 83 . 1 1 14 14 LYS HD2 H 1 1.68 0.01 . 1 . . . . . . . . 5708 2 84 . 1 1 14 14 LYS HE2 H 1 3.00 0.01 . 1 . . . . . . . . 5708 2 85 . 1 1 15 15 LYS H H 1 7.87 0.01 . 1 . . . . . . . . 5708 2 86 . 1 1 15 15 LYS HA H 1 4.15 0.01 . 1 . . . . . . . . 5708 2 87 . 1 1 15 15 LYS HB2 H 1 1.83 0.01 . 1 . . . . . . . . 5708 2 88 . 1 1 15 15 LYS HB3 H 1 1.72 0.01 . 1 . . . . . . . . 5708 2 89 . 1 1 15 15 LYS HG2 H 1 1.39 0.01 . 1 . . . . . . . . 5708 2 90 . 1 1 15 15 LYS HD2 H 1 1.67 0.01 . 1 . . . . . . . . 5708 2 91 . 1 1 15 15 LYS HE2 H 1 3.01 0.01 . 1 . . . . . . . . 5708 2 stop_ save_