################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15145 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 4 '2D 1H-1H TOCSY' 1 $sample_1 . 15145 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 PCA H H 1 7.52 0.005 . 1 . . . . 1 PGL H . 15145 1 2 . 1 1 1 1 PCA HA H 1 4.27 0.003 . 1 . . . . 1 PGL HA . 15145 1 3 . 1 1 1 1 PCA HB2 H 1 2.56 0.006 . 2 . . . . 1 PGL HB2 . 15145 1 4 . 1 1 1 1 PCA HB3 H 1 1.98 0.003 . 2 . . . . 1 PGL HB3 . 15145 1 5 . 1 1 1 1 PCA HG2 H 1 2.42 0.003 . 2 . . . . 1 PGL HG2 . 15145 1 6 . 1 1 1 1 PCA HG3 H 1 2.01 0.003 . 2 . . . . 1 PGL HG3 . 15145 1 7 . 1 1 2 2 LEU H H 1 7.39 0.002 . 1 . . . . 2 LEU H . 15145 1 8 . 1 1 2 2 LEU HA H 1 4.30 0.005 . 1 . . . . 2 LEU HA . 15145 1 9 . 1 1 2 2 LEU HB2 H 1 1.61 0.002 . 1 . . . . 2 LEU HB2 . 15145 1 10 . 1 1 2 2 LEU HB3 H 1 1.61 0.002 . 1 . . . . 2 LEU HB3 . 15145 1 11 . 1 1 2 2 LEU HG H 1 1.62 0.002 . 1 . . . . 2 LEU HG . 15145 1 12 . 1 1 2 2 LEU HD11 H 1 0.93 0.004 . 2 . . . . 2 LEU HD1 . 15145 1 13 . 1 1 2 2 LEU HD12 H 1 0.93 0.004 . 2 . . . . 2 LEU HD1 . 15145 1 14 . 1 1 2 2 LEU HD13 H 1 0.93 0.004 . 2 . . . . 2 LEU HD1 . 15145 1 15 . 1 1 2 2 LEU HD21 H 1 0.87 0.004 . 2 . . . . 2 LEU HD2 . 15145 1 16 . 1 1 2 2 LEU HD22 H 1 0.87 0.004 . 2 . . . . 2 LEU HD2 . 15145 1 17 . 1 1 2 2 LEU HD23 H 1 0.87 0.004 . 2 . . . . 2 LEU HD2 . 15145 1 18 . 1 1 3 3 TYR H H 1 7.44 0.002 . 1 . . . . 3 TYR H . 15145 1 19 . 1 1 3 3 TYR HA H 1 4.46 0.001 . 1 . . . . 3 TYR HA . 15145 1 20 . 1 1 3 3 TYR HB2 H 1 3.06 0.004 . 2 . . . . 3 TYR HB2 . 15145 1 21 . 1 1 3 3 TYR HB3 H 1 3.02 0.004 . 2 . . . . 3 TYR HB3 . 15145 1 22 . 1 1 3 3 TYR HD1 H 1 7.08 0.003 . 1 . . . . 3 TYR HD1 . 15145 1 23 . 1 1 3 3 TYR HD2 H 1 7.08 0.003 . 1 . . . . 3 TYR HD2 . 15145 1 24 . 1 1 3 3 TYR HE1 H 1 6.86 0.001 . 1 . . . . 3 TYR HE1 . 15145 1 25 . 1 1 3 3 TYR HE2 H 1 6.86 0.001 . 1 . . . . 3 TYR HE2 . 15145 1 26 . 1 1 4 4 GLU H H 1 8.73 0.003 . 1 . . . . 4 GLU H . 15145 1 27 . 1 1 4 4 GLU HA H 1 4.14 0.002 . 1 . . . . 4 GLU HA . 15145 1 28 . 1 1 4 4 GLU HB2 H 1 2.07 0.002 . 2 . . . . 4 GLU HB2 . 15145 1 29 . 1 1 4 4 GLU HB3 H 1 1.97 0.002 . 2 . . . . 4 GLU HB3 . 15145 1 30 . 1 1 4 4 GLU HG2 H 1 2.45 0.003 . 2 . . . . 4 GLU HG2 . 15145 1 31 . 1 1 4 4 GLU HG3 H 1 2.32 0.004 . 2 . . . . 4 GLU HG3 . 15145 1 32 . 1 1 5 5 ASN H H 1 7.81 0.002 . 1 . . . . 5 ASN H . 15145 1 33 . 1 1 5 5 ASN HA H 1 4.76 0.001 . 1 . . . . 5 ASN HA . 15145 1 34 . 1 1 5 5 ASN HB2 H 1 2.92 0.001 . 2 . . . . 5 ASN HB2 . 15145 1 35 . 1 1 5 5 ASN HB3 H 1 2.81 0.001 . 2 . . . . 5 ASN HB3 . 15145 1 36 . 1 1 5 5 ASN HD21 H 1 6.97 0.004 . 2 . . . . 5 ASN HD21 . 15145 1 37 . 1 1 5 5 ASN HD22 H 1 6.25 0.002 . 2 . . . . 5 ASN HD22 . 15145 1 38 . 1 1 6 6 LYS H H 1 7.59 0.002 . 1 . . . . 6 LYS H . 15145 1 39 . 1 1 6 6 LYS HA H 1 4.70 0.002 . 1 . . . . 6 LYS HA . 15145 1 40 . 1 1 6 6 LYS HB2 H 1 1.92 0.004 . 2 . . . . 6 LYS HB2 . 15145 1 41 . 1 1 6 6 LYS HB3 H 1 1.80 0.004 . 2 . . . . 6 LYS HB3 . 15145 1 42 . 1 1 6 6 LYS HG2 H 1 1.53 0.002 . 1 . . . . 6 LYS HG2 . 15145 1 43 . 1 1 6 6 LYS HG3 H 1 1.53 0.002 . 1 . . . . 6 LYS HG3 . 15145 1 44 . 1 1 6 6 LYS HD2 H 1 1.73 0.001 . 1 . . . . 6 LYS HD2 . 15145 1 45 . 1 1 6 6 LYS HD3 H 1 1.73 0.001 . 1 . . . . 6 LYS HD3 . 15145 1 46 . 1 1 6 6 LYS HE2 H 1 3.05 0.002 . 1 . . . . 6 LYS HE2 . 15145 1 47 . 1 1 6 6 LYS HE3 H 1 3.05 0.002 . 1 . . . . 6 LYS HE3 . 15145 1 48 . 1 1 7 7 PRO HA H 1 4.40 0.002 . 1 . . . . 7 PRO HA . 15145 1 49 . 1 1 7 7 PRO HB2 H 1 2.30 0.002 . 2 . . . . 7 PRO HB2 . 15145 1 50 . 1 1 7 7 PRO HB3 H 1 1.95 0.002 . 2 . . . . 7 PRO HB3 . 15145 1 51 . 1 1 7 7 PRO HG2 H 1 2.12 0.001 . 2 . . . . 7 PRO HG2 . 15145 1 52 . 1 1 7 7 PRO HG3 H 1 2.04 0.002 . 2 . . . . 7 PRO HG3 . 15145 1 53 . 1 1 7 7 PRO HD2 H 1 3.79 0.002 . 2 . . . . 7 PRO HD2 . 15145 1 54 . 1 1 7 7 PRO HD3 H 1 3.62 0.003 . 2 . . . . 7 PRO HD3 . 15145 1 55 . 1 1 8 8 ARG H H 1 7.45 0.002 . 1 . . . . 8 ARG H . 15145 1 56 . 1 1 8 8 ARG HA H 1 4.42 0.002 . 1 . . . . 8 ARG HA . 15145 1 57 . 1 1 8 8 ARG HB2 H 1 1.93 0.004 . 2 . . . . 8 ARG HB2 . 15145 1 58 . 1 1 8 8 ARG HB3 H 1 1.78 0.002 . 2 . . . . 8 ARG HB3 . 15145 1 59 . 1 1 8 8 ARG HG2 H 1 1.71 0.003 . 1 . . . . 8 ARG HG2 . 15145 1 60 . 1 1 8 8 ARG HG3 H 1 1.71 0.003 . 1 . . . . 8 ARG HG3 . 15145 1 61 . 1 1 8 8 ARG HD2 H 1 3.19 0.002 . 1 . . . . 8 ARG HD2 . 15145 1 62 . 1 1 8 8 ARG HD3 H 1 3.19 0.002 . 1 . . . . 8 ARG HD3 . 15145 1 63 . 1 1 8 8 ARG HE H 1 6.93 0.002 . 1 . . . . 8 ARG HE . 15145 1 64 . 1 1 9 9 ARG H H 1 7.52 0.002 . 1 . . . . 9 ARG H . 15145 1 65 . 1 1 9 9 ARG HA H 1 4.69 0.002 . 1 . . . . 9 ARG HA . 15145 1 66 . 1 1 9 9 ARG HB2 H 1 1.85 0.003 . 2 . . . . 9 ARG HB2 . 15145 1 67 . 1 1 9 9 ARG HB3 H 1 1.69 0.003 . 2 . . . . 9 ARG HB3 . 15145 1 68 . 1 1 9 9 ARG HG2 H 1 1.63 0.007 . 1 . . . . 9 ARG HG2 . 15145 1 69 . 1 1 9 9 ARG HG3 H 1 1.63 0.007 . 1 . . . . 9 ARG HG3 . 15145 1 70 . 1 1 9 9 ARG HD2 H 1 3.20 0.003 . 2 . . . . 9 ARG HD2 . 15145 1 71 . 1 1 9 9 ARG HD3 H 1 3.13 0.002 . 2 . . . . 9 ARG HD3 . 15145 1 72 . 1 1 9 9 ARG HE H 1 6.87 0.002 . 1 . . . . 9 ARG HE . 15145 1 73 . 1 1 10 10 PRO HA H 1 4.38 0.003 . 1 . . . . 10 PRO HA . 15145 1 74 . 1 1 10 10 PRO HB2 H 1 2.24 0.002 . 2 . . . . 10 PRO HB2 . 15145 1 75 . 1 1 10 10 PRO HB3 H 1 1.93 0.002 . 2 . . . . 10 PRO HB3 . 15145 1 76 . 1 1 10 10 PRO HG2 H 1 2.04 0.003 . 1 . . . . 10 PRO HG2 . 15145 1 77 . 1 1 10 10 PRO HG3 H 1 2.04 0.003 . 1 . . . . 10 PRO HG3 . 15145 1 78 . 1 1 10 10 PRO HD2 H 1 3.75 0.002 . 2 . . . . 10 PRO HD2 . 15145 1 79 . 1 1 10 10 PRO HD3 H 1 3.59 0.003 . 2 . . . . 10 PRO HD3 . 15145 1 80 . 1 1 11 11 TYR H H 1 7.08 0.001 . 1 . . . . 11 TYR H . 15145 1 81 . 1 1 11 11 TYR HA H 1 4.57 0.002 . 1 . . . . 11 TYR HA . 15145 1 82 . 1 1 11 11 TYR HB2 H 1 3.09 0.002 . 1 . . . . 11 TYR HB2 . 15145 1 83 . 1 1 11 11 TYR HB3 H 1 3.09 0.002 . 1 . . . . 11 TYR HB3 . 15145 1 84 . 1 1 11 11 TYR HD1 H 1 7.12 0.003 . 1 . . . . 11 TYR HD1 . 15145 1 85 . 1 1 11 11 TYR HD2 H 1 7.12 0.003 . 1 . . . . 11 TYR HD2 . 15145 1 86 . 1 1 11 11 TYR HE1 H 1 6.87 0.002 . 1 . . . . 11 TYR HE1 . 15145 1 87 . 1 1 11 11 TYR HE2 H 1 6.87 0.002 . 1 . . . . 11 TYR HE2 . 15145 1 88 . 1 1 12 12 ILE H H 1 6.97 0.002 . 1 . . . . 12 ILE H . 15145 1 89 . 1 1 12 12 ILE HA H 1 4.15 0.002 . 1 . . . . 12 ILE HA . 15145 1 90 . 1 1 12 12 ILE HB H 1 1.83 0.005 . 1 . . . . 12 ILE HB . 15145 1 91 . 1 1 12 12 ILE HG12 H 1 1.42 0.002 . 2 . . . . 12 ILE HG12 . 15145 1 92 . 1 1 12 12 ILE HG13 H 1 1.04 0.004 . 2 . . . . 12 ILE HG13 . 15145 1 93 . 1 1 12 12 ILE HG21 H 1 0.91 0.003 . 1 . . . . 12 ILE HG2 . 15145 1 94 . 1 1 12 12 ILE HG22 H 1 0.91 0.003 . 1 . . . . 12 ILE HG2 . 15145 1 95 . 1 1 12 12 ILE HG23 H 1 0.91 0.003 . 1 . . . . 12 ILE HG2 . 15145 1 96 . 1 1 12 12 ILE HD11 H 1 0.89 0.005 . 1 . . . . 12 ILE HD1 . 15145 1 97 . 1 1 12 12 ILE HD12 H 1 0.89 0.005 . 1 . . . . 12 ILE HD1 . 15145 1 98 . 1 1 12 12 ILE HD13 H 1 0.89 0.005 . 1 . . . . 12 ILE HD1 . 15145 1 99 . 1 1 13 13 LEU H H 1 6.95 0.002 . 1 . . . . 13 LEU H . 15145 1 100 . 1 1 13 13 LEU HA H 1 4.33 0.004 . 1 . . . . 13 LEU HA . 15145 1 101 . 1 1 13 13 LEU HB2 H 1 1.65 0.003 . 1 . . . . 13 LEU HB2 . 15145 1 102 . 1 1 13 13 LEU HB3 H 1 1.65 0.003 . 1 . . . . 13 LEU HB3 . 15145 1 103 . 1 1 13 13 LEU HG H 1 1.65 0.003 . 1 . . . . 13 LEU HG . 15145 1 104 . 1 1 13 13 LEU HD11 H 1 0.97 0.002 . 2 . . . . 13 LEU HD1 . 15145 1 105 . 1 1 13 13 LEU HD12 H 1 0.97 0.002 . 2 . . . . 13 LEU HD1 . 15145 1 106 . 1 1 13 13 LEU HD13 H 1 0.97 0.002 . 2 . . . . 13 LEU HD1 . 15145 1 107 . 1 1 13 13 LEU HD21 H 1 0.94 0.002 . 2 . . . . 13 LEU HD2 . 15145 1 108 . 1 1 13 13 LEU HD22 H 1 0.94 0.002 . 2 . . . . 13 LEU HD2 . 15145 1 109 . 1 1 13 13 LEU HD23 H 1 0.94 0.002 . 2 . . . . 13 LEU HD2 . 15145 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_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 15145 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 5 '2D 1H-1H TOCSY' 5 $sample_2 . 15145 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 PCA H H 1 7.73 0.004 . 1 . . . . 1 PGL H . 15145 2 2 . 1 1 1 1 PCA HA H 1 4.28 0.001 . 1 . . . . 1 PGL HA . 15145 2 3 . 1 1 1 1 PCA HB2 H 1 2.54 0.005 . 2 . . . . 1 PGL HB2 . 15145 2 4 . 1 1 1 1 PCA HB3 H 1 1.95 0.004 . 2 . . . . 1 PGL HB3 . 15145 2 5 . 1 1 1 1 PCA HG2 H 1 2.40 0.003 . 2 . . . . 1 PGL HG2 . 15145 2 6 . 1 1 1 1 PCA HG3 H 1 1.98 0.005 . 2 . . . . 1 PGL HG3 . 15145 2 7 . 1 1 2 2 LEU H H 1 7.76 0.003 . 1 . . . . 2 LEU H . 15145 2 8 . 1 1 2 2 LEU HA H 1 4.26 0.007 . 1 . . . . 2 LEU HA . 15145 2 9 . 1 1 2 2 LEU HB2 H 1 1.61 0.009 . 1 . . . . 2 LEU HB2 . 15145 2 10 . 1 1 2 2 LEU HB3 H 1 1.61 0.009 . 1 . . . . 2 LEU HB3 . 15145 2 11 . 1 1 2 2 LEU HG H 1 1.52 0.005 . 1 . . . . 2 LEU HG . 15145 2 12 . 1 1 2 2 LEU HD11 H 1 0.94 0.004 . 2 . . . . 2 LEU HD1 . 15145 2 13 . 1 1 2 2 LEU HD12 H 1 0.94 0.004 . 2 . . . . 2 LEU HD1 . 15145 2 14 . 1 1 2 2 LEU HD13 H 1 0.94 0.004 . 2 . . . . 2 LEU HD1 . 15145 2 15 . 1 1 2 2 LEU HD21 H 1 0.88 0.004 . 2 . . . . 2 LEU HD2 . 15145 2 16 . 1 1 2 2 LEU HD22 H 1 0.88 0.004 . 2 . . . . 2 LEU HD2 . 15145 2 17 . 1 1 2 2 LEU HD23 H 1 0.88 0.004 . 2 . . . . 2 LEU HD2 . 15145 2 18 . 1 1 3 3 TYR H H 1 7.79 0.002 . 1 . . . . 3 TYR H . 15145 2 19 . 1 1 3 3 TYR HA H 1 4.52 0.002 . 1 . . . . 3 TYR HA . 15145 2 20 . 1 1 3 3 TYR HB2 H 1 3.08 0.003 . 2 . . . . 3 TYR HB2 . 15145 2 21 . 1 1 3 3 TYR HB3 H 1 3.00 0.002 . 2 . . . . 3 TYR HB3 . 15145 2 22 . 1 1 3 3 TYR HD1 H 1 7.11 0.004 . 1 . . . . 3 TYR HD1 . 15145 2 23 . 1 1 3 3 TYR HD2 H 1 7.11 0.004 . 1 . . . . 3 TYR HD2 . 15145 2 24 . 1 1 3 3 TYR HE1 H 1 6.86 0.002 . 1 . . . . 3 TYR HE1 . 15145 2 25 . 1 1 3 3 TYR HE2 H 1 6.86 0.002 . 1 . . . . 3 TYR HE2 . 15145 2 26 . 1 1 4 4 GLU H H 1 8.49 0.002 . 1 . . . . 4 GLU H . 15145 2 27 . 1 1 4 4 GLU HA H 1 4.23 0.006 . 1 . . . . 4 GLU HA . 15145 2 28 . 1 1 4 4 GLU HB2 H 1 2.07 0.002 . 2 . . . . 4 GLU HB2 . 15145 2 29 . 1 1 4 4 GLU HB3 H 1 1.96 0.003 . 2 . . . . 4 GLU HB3 . 15145 2 30 . 1 1 4 4 GLU HG2 H 1 2.33 0.004 . 2 . . . . 4 GLU HG2 . 15145 2 31 . 1 1 4 4 GLU HG3 H 1 2.30 0.007 . 2 . . . . 4 GLU HG3 . 15145 2 32 . 1 1 5 5 ASN H H 1 8.11 0.003 . 1 . . . . 5 ASN H . 15145 2 33 . 1 1 5 5 ASN HA H 1 4.75 0.002 . 1 . . . . 5 ASN HA . 15145 2 34 . 1 1 5 5 ASN HB2 H 1 2.84 0.003 . 1 . . . . 5 ASN HB2 . 15145 2 35 . 1 1 5 5 ASN HB3 H 1 2.84 0.003 . 1 . . . . 5 ASN HB3 . 15145 2 36 . 1 1 5 5 ASN HD21 H 1 7.36 0.002 . 2 . . . . 5 ASN HD21 . 15145 2 37 . 1 1 5 5 ASN HD22 H 1 6.56 0.001 . 2 . . . . 5 ASN HD22 . 15145 2 38 . 1 1 6 6 LYS H H 1 7.77 0.003 . 1 . . . . 6 LYS H . 15145 2 39 . 1 1 6 6 LYS HA H 1 4.69 0.002 . 1 . . . . 6 LYS HA . 15145 2 40 . 1 1 6 6 LYS HB2 H 1 1.87 0.003 . 2 . . . . 6 LYS HB2 . 15145 2 41 . 1 1 6 6 LYS HB3 H 1 1.79 0.003 . 2 . . . . 6 LYS HB3 . 15145 2 42 . 1 1 6 6 LYS HG2 H 1 1.51 0.005 . 1 . . . . 6 LYS HG2 . 15145 2 43 . 1 1 6 6 LYS HG3 H 1 1.51 0.005 . 1 . . . . 6 LYS HG3 . 15145 2 44 . 1 1 6 6 LYS HD2 H 1 1.73 0.002 . 1 . . . . 6 LYS HD2 . 15145 2 45 . 1 1 6 6 LYS HD3 H 1 1.73 0.002 . 1 . . . . 6 LYS HD3 . 15145 2 46 . 1 1 6 6 LYS HE2 H 1 3.03 0.002 . 1 . . . . 6 LYS HE2 . 15145 2 47 . 1 1 6 6 LYS HE3 H 1 3.03 0.002 . 1 . . . . 6 LYS HE3 . 15145 2 48 . 1 1 7 7 PRO HA H 1 4.44 0.003 . 1 . . . . 7 PRO HA . 15145 2 49 . 1 1 7 7 PRO HB2 H 1 2.30 0.003 . 2 . . . . 7 PRO HB2 . 15145 2 50 . 1 1 7 7 PRO HB3 H 1 1.93 0.003 . 2 . . . . 7 PRO HB3 . 15145 2 51 . 1 1 7 7 PRO HG2 H 1 2.09 0.003 . 2 . . . . 7 PRO HG2 . 15145 2 52 . 1 1 7 7 PRO HG3 H 1 2.03 0.002 . 2 . . . . 7 PRO HG3 . 15145 2 53 . 1 1 7 7 PRO HD2 H 1 3.81 0.003 . 2 . . . . 7 PRO HD2 . 15145 2 54 . 1 1 7 7 PRO HD3 H 1 3.63 0.005 . 2 . . . . 7 PRO HD3 . 15145 2 55 . 1 1 8 8 ARG H H 1 7.98 0.006 . 1 . . . . 8 ARG H . 15145 2 56 . 1 1 8 8 ARG HA H 1 4.43 0.004 . 1 . . . . 8 ARG HA . 15145 2 57 . 1 1 8 8 ARG HB2 H 1 1.90 0.007 . 2 . . . . 8 ARG HB2 . 15145 2 58 . 1 1 8 8 ARG HB3 H 1 1.78 0.003 . 2 . . . . 8 ARG HB3 . 15145 2 59 . 1 1 8 8 ARG HG2 H 1 1.71 0.005 . 1 . . . . 8 ARG HG2 . 15145 2 60 . 1 1 8 8 ARG HG3 H 1 1.71 0.005 . 1 . . . . 8 ARG HG3 . 15145 2 61 . 1 1 8 8 ARG HD2 H 1 3.21 0.003 . 1 . . . . 8 ARG HD2 . 15145 2 62 . 1 1 8 8 ARG HD3 H 1 3.21 0.003 . 1 . . . . 8 ARG HD3 . 15145 2 63 . 1 1 8 8 ARG HE H 1 7.25 0.002 . 1 . . . . 8 ARG HE . 15145 2 64 . 1 1 9 9 ARG H H 1 7.94 0.002 . 1 . . . . 9 ARG H . 15145 2 65 . 1 1 9 9 ARG HA H 1 4.68 0.003 . 1 . . . . 9 ARG HA . 15145 2 66 . 1 1 9 9 ARG HB2 H 1 1.80 0.006 . 1 . . . . 9 ARG HB2 . 15145 2 67 . 1 1 9 9 ARG HB3 H 1 1.80 0.006 . 1 . . . . 9 ARG HB3 . 15145 2 68 . 1 1 9 9 ARG HG2 H 1 1.67 0.004 . 2 . . . . 9 ARG HG2 . 15145 2 69 . 1 1 9 9 ARG HG3 H 1 1.65 0.001 . 2 . . . . 9 ARG HG3 . 15145 2 70 . 1 1 9 9 ARG HD2 H 1 3.22 0.004 . 2 . . . . 9 ARG HD2 . 15145 2 71 . 1 1 9 9 ARG HD3 H 1 3.17 0.006 . 2 . . . . 9 ARG HD3 . 15145 2 72 . 1 1 9 9 ARG HE H 1 7.13 0.002 . 1 . . . . 9 ARG HE . 15145 2 73 . 1 1 10 10 PRO HA H 1 4.41 0.005 . 1 . . . . 10 PRO HA . 15145 2 74 . 1 1 10 10 PRO HB2 H 1 2.20 0.005 . 2 . . . . 10 PRO HB2 . 15145 2 75 . 1 1 10 10 PRO HB3 H 1 1.90 0.002 . 2 . . . . 10 PRO HB3 . 15145 2 76 . 1 1 10 10 PRO HG2 H 1 2.01 0.002 . 1 . . . . 10 PRO HG2 . 15145 2 77 . 1 1 10 10 PRO HG3 H 1 2.01 0.002 . 1 . . . . 10 PRO HG3 . 15145 2 78 . 1 1 10 10 PRO HD2 H 1 3.75 0.003 . 2 . . . . 10 PRO HD2 . 15145 2 79 . 1 1 10 10 PRO HD3 H 1 3.59 0.006 . 2 . . . . 10 PRO HD3 . 15145 2 80 . 1 1 11 11 TYR H H 1 7.45 0.002 . 1 . . . . 11 TYR H . 15145 2 81 . 1 1 11 11 TYR HA H 1 4.59 0.003 . 1 . . . . 11 TYR HA . 15145 2 82 . 1 1 11 11 TYR HB2 H 1 3.10 0.004 . 2 . . . . 11 TYR HB2 . 15145 2 83 . 1 1 11 11 TYR HB3 H 1 3.07 0.002 . 2 . . . . 11 TYR HB3 . 15145 2 84 . 1 1 11 11 TYR HD1 H 1 7.12 0.005 . 1 . . . . 11 TYR HD1 . 15145 2 85 . 1 1 11 11 TYR HD2 H 1 7.12 0.005 . 1 . . . . 11 TYR HD2 . 15145 2 86 . 1 1 11 11 TYR HE1 H 1 6.86 0.004 . 1 . . . . 11 TYR HE1 . 15145 2 87 . 1 1 11 11 TYR HE2 H 1 6.86 0.004 . 1 . . . . 11 TYR HE2 . 15145 2 88 . 1 1 12 12 ILE H H 1 7.45 0.003 . 1 . . . . 12 ILE H . 15145 2 89 . 1 1 12 12 ILE HA H 1 4.19 0.004 . 1 . . . . 12 ILE HA . 15145 2 90 . 1 1 12 12 ILE HB H 1 1.88 0.002 . 1 . . . . 12 ILE HB . 15145 2 91 . 1 1 12 12 ILE HG12 H 1 1.47 0.005 . 2 . . . . 12 ILE HG12 . 15145 2 92 . 1 1 12 12 ILE HG13 H 1 1.10 0.003 . 2 . . . . 12 ILE HG13 . 15145 2 93 . 1 1 12 12 ILE HG21 H 1 0.94 0.002 . 1 . . . . 12 ILE HG2 . 15145 2 94 . 1 1 12 12 ILE HG22 H 1 0.94 0.002 . 1 . . . . 12 ILE HG2 . 15145 2 95 . 1 1 12 12 ILE HG23 H 1 0.94 0.002 . 1 . . . . 12 ILE HG2 . 15145 2 96 . 1 1 12 12 ILE HD11 H 1 0.90 0.004 . 1 . . . . 12 ILE HD1 . 15145 2 97 . 1 1 12 12 ILE HD12 H 1 0.90 0.004 . 1 . . . . 12 ILE HD1 . 15145 2 98 . 1 1 12 12 ILE HD13 H 1 0.90 0.004 . 1 . . . . 12 ILE HD1 . 15145 2 99 . 1 1 13 13 LEU H H 1 7.31 0.003 . 1 . . . . 13 LEU H . 15145 2 100 . 1 1 13 13 LEU HA H 1 4.31 0.003 . 1 . . . . 13 LEU HA . 15145 2 101 . 1 1 13 13 LEU HB2 H 1 1.64 0.003 . 1 . . . . 13 LEU HB2 . 15145 2 102 . 1 1 13 13 LEU HB3 H 1 1.64 0.003 . 1 . . . . 13 LEU HB3 . 15145 2 103 . 1 1 13 13 LEU HG H 1 1.64 0.003 . 1 . . . . 13 LEU HG . 15145 2 104 . 1 1 13 13 LEU HD11 H 1 0.95 0.004 . 1 . . . . 13 LEU HD1 . 15145 2 105 . 1 1 13 13 LEU HD12 H 1 0.95 0.004 . 1 . . . . 13 LEU HD1 . 15145 2 106 . 1 1 13 13 LEU HD13 H 1 0.95 0.004 . 1 . . . . 13 LEU HD1 . 15145 2 107 . 1 1 13 13 LEU HD21 H 1 0.95 0.004 . 1 . . . . 13 LEU HD2 . 15145 2 108 . 1 1 13 13 LEU HD22 H 1 0.95 0.004 . 1 . . . . 13 LEU HD2 . 15145 2 109 . 1 1 13 13 LEU HD23 H 1 0.95 0.004 . 1 . . . . 13 LEU HD2 . 15145 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_assigned_chem_shift_list_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 15145 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 6 '2D 1H-1H TOCSY' 6 $sample_3 . 15145 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 PCA HA H 1 4.35 0.004 . 1 . . . . 1 PGL HA . 15145 3 2 . 1 1 1 1 PCA HB2 H 1 2.47 0.002 . 2 . . . . 1 PGL HB2 . 15145 3 3 . 1 1 1 1 PCA HB3 H 1 1.90 0.001 . 2 . . . . 1 PGL HB3 . 15145 3 4 . 1 1 1 1 PCA HG2 H 1 2.37 0.003 . 1 . . . . 1 PGL HG2 . 15145 3 5 . 1 1 1 1 PCA HG3 H 1 2.37 0.003 . 1 . . . . 1 PGL HG3 . 15145 3 6 . 1 1 2 2 LEU H H 1 8.61 0.002 . 1 . . . . 2 LEU H . 15145 3 7 . 1 1 2 2 LEU HA H 1 4.23 0.003 . 1 . . . . 2 LEU HA . 15145 3 8 . 1 1 2 2 LEU HB2 H 1 1.59 0.007 . 2 . . . . 2 LEU HB2 . 15145 3 9 . 1 1 2 2 LEU HB3 H 1 1.46 0.002 . 2 . . . . 2 LEU HB3 . 15145 3 10 . 1 1 2 2 LEU HG H 1 1.54 0.007 . 1 . . . . 2 LEU HG . 15145 3 11 . 1 1 2 2 LEU HD11 H 1 0.91 0.002 . 2 . . . . 2 LEU HD1 . 15145 3 12 . 1 1 2 2 LEU HD12 H 1 0.91 0.002 . 2 . . . . 2 LEU HD1 . 15145 3 13 . 1 1 2 2 LEU HD13 H 1 0.91 0.002 . 2 . . . . 2 LEU HD1 . 15145 3 14 . 1 1 2 2 LEU HD21 H 1 0.85 0.002 . 2 . . . . 2 LEU HD2 . 15145 3 15 . 1 1 2 2 LEU HD22 H 1 0.85 0.002 . 2 . . . . 2 LEU HD2 . 15145 3 16 . 1 1 2 2 LEU HD23 H 1 0.85 0.002 . 2 . . . . 2 LEU HD2 . 15145 3 17 . 1 1 3 3 TYR H H 1 8.22 0.002 . 1 . . . . 3 TYR H . 15145 3 18 . 1 1 3 3 TYR HA H 1 4.56 0.003 . 1 . . . . 3 TYR HA . 15145 3 19 . 1 1 3 3 TYR HB2 H 1 3.03 0.007 . 2 . . . . 3 TYR HB2 . 15145 3 20 . 1 1 3 3 TYR HB3 H 1 2.93 0.001 . 2 . . . . 3 TYR HB3 . 15145 3 21 . 1 1 3 3 TYR HD1 H 1 7.06 0.001 . 1 . . . . 3 TYR HD1 . 15145 3 22 . 1 1 3 3 TYR HD2 H 1 7.06 0.001 . 1 . . . . 3 TYR HD2 . 15145 3 23 . 1 1 3 3 TYR HE1 H 1 6.80 0.002 . 1 . . . . 3 TYR HE1 . 15145 3 24 . 1 1 3 3 TYR HE2 H 1 6.80 0.002 . 1 . . . . 3 TYR HE2 . 15145 3 25 . 1 1 4 4 GLU H H 1 8.43 0.001 . 1 . . . . 4 GLU H . 15145 3 26 . 1 1 4 4 GLU HA H 1 4.21 0.001 . 1 . . . . 4 GLU HA . 15145 3 27 . 1 1 4 4 GLU HB2 H 1 1.97 0.002 . 2 . . . . 4 GLU HB2 . 15145 3 28 . 1 1 4 4 GLU HB3 H 1 1.86 0.004 . 2 . . . . 4 GLU HB3 . 15145 3 29 . 1 1 4 4 GLU HG2 H 1 2.17 0.004 . 1 . . . . 4 GLU HG2 . 15145 3 30 . 1 1 4 4 GLU HG3 H 1 2.17 0.004 . 1 . . . . 4 GLU HG3 . 15145 3 31 . 1 1 5 5 ASN H H 1 8.57 0.004 . 1 . . . . 5 ASN H . 15145 3 32 . 1 1 5 5 ASN HA H 1 4.65 0.003 . 1 . . . . 5 ASN HA . 15145 3 33 . 1 1 5 5 ASN HB2 H 1 2.79 0.003 . 2 . . . . 5 ASN HB2 . 15145 3 34 . 1 1 5 5 ASN HB3 H 1 2.68 0.005 . 2 . . . . 5 ASN HB3 . 15145 3 35 . 1 1 5 5 ASN HD21 H 1 7.73 0.001 . 2 . . . . 5 ASN HD21 . 15145 3 36 . 1 1 5 5 ASN HD22 H 1 7.04 0.001 . 2 . . . . 5 ASN HD22 . 15145 3 37 . 1 1 6 6 LYS H H 1 8.29 0.002 . 1 . . . . 6 LYS H . 15145 3 38 . 1 1 6 6 LYS HA H 1 4.57 0.004 . 1 . . . . 6 LYS HA . 15145 3 39 . 1 1 6 6 LYS HB2 H 1 1.79 0.004 . 1 . . . . 6 LYS HB2 . 15145 3 40 . 1 1 6 6 LYS HB3 H 1 1.79 0.004 . 1 . . . . 6 LYS HB3 . 15145 3 41 . 1 1 6 6 LYS HG2 H 1 1.42 0.004 . 1 . . . . 6 LYS HG2 . 15145 3 42 . 1 1 6 6 LYS HG3 H 1 1.42 0.004 . 1 . . . . 6 LYS HG3 . 15145 3 43 . 1 1 6 6 LYS HD2 H 1 1.67 0.005 . 1 . . . . 6 LYS HD2 . 15145 3 44 . 1 1 6 6 LYS HD3 H 1 1.67 0.005 . 1 . . . . 6 LYS HD3 . 15145 3 45 . 1 1 6 6 LYS HE2 H 1 2.96 0.005 . 1 . . . . 6 LYS HE2 . 15145 3 46 . 1 1 6 6 LYS HE3 H 1 2.96 0.005 . 1 . . . . 6 LYS HE3 . 15145 3 47 . 1 1 7 7 PRO HA H 1 4.40 0.002 . 1 . . . . 7 PRO HA . 15145 3 48 . 1 1 7 7 PRO HB2 H 1 2.28 0.003 . 2 . . . . 7 PRO HB2 . 15145 3 49 . 1 1 7 7 PRO HB3 H 1 1.84 0.007 . 2 . . . . 7 PRO HB3 . 15145 3 50 . 1 1 7 7 PRO HG2 H 1 1.97 0.005 . 1 . . . . 7 PRO HG2 . 15145 3 51 . 1 1 7 7 PRO HG3 H 1 1.97 0.005 . 1 . . . . 7 PRO HG3 . 15145 3 52 . 1 1 7 7 PRO HD2 H 1 3.78 0.004 . 2 . . . . 7 PRO HD2 . 15145 3 53 . 1 1 7 7 PRO HD3 H 1 3.59 0.004 . 2 . . . . 7 PRO HD3 . 15145 3 54 . 1 1 8 8 ARG H H 1 8.61 0.002 . 1 . . . . 8 ARG H . 15145 3 55 . 1 1 8 8 ARG HA H 1 4.28 0.002 . 1 . . . . 8 ARG HA . 15145 3 56 . 1 1 8 8 ARG HB2 H 1 1.79 0.002 . 2 . . . . 8 ARG HB2 . 15145 3 57 . 1 1 8 8 ARG HB3 H 1 1.76 0.002 . 2 . . . . 8 ARG HB3 . 15145 3 58 . 1 1 8 8 ARG HG2 H 1 1.62 0.001 . 1 . . . . 8 ARG HG2 . 15145 3 59 . 1 1 8 8 ARG HG3 H 1 1.62 0.001 . 1 . . . . 8 ARG HG3 . 15145 3 60 . 1 1 8 8 ARG HD2 H 1 3.17 0.004 . 1 . . . . 8 ARG HD2 . 15145 3 61 . 1 1 8 8 ARG HD3 H 1 3.17 0.004 . 1 . . . . 8 ARG HD3 . 15145 3 62 . 1 1 8 8 ARG HE H 1 7.45 0.002 . 1 . . . . 8 ARG HE . 15145 3 63 . 1 1 9 9 ARG H H 1 8.52 0.002 . 1 . . . . 9 ARG H . 15145 3 64 . 1 1 9 9 ARG HA H 1 4.53 0.002 . 1 . . . . 9 ARG HA . 15145 3 65 . 1 1 9 9 ARG HB2 H 1 1.79 0.003 . 2 . . . . 9 ARG HB2 . 15145 3 66 . 1 1 9 9 ARG HB3 H 1 1.76 0.003 . 2 . . . . 9 ARG HB3 . 15145 3 67 . 1 1 9 9 ARG HG2 H 1 1.68 0.002 . 1 . . . . 9 ARG HG2 . 15145 3 68 . 1 1 9 9 ARG HG3 H 1 1.63 0.005 . 1 . . . . 9 ARG HG3 . 15145 3 69 . 1 1 9 9 ARG HD2 H 1 3.17 0.005 . 1 . . . . 9 ARG HD2 . 15145 3 70 . 1 1 9 9 ARG HD3 H 1 3.17 0.005 . 1 . . . . 9 ARG HD3 . 15145 3 71 . 1 1 9 9 ARG HE H 1 7.45 0.002 . 1 . . . . 9 ARG HE . 15145 3 72 . 1 1 10 10 PRO HA H 1 4.39 0.003 . 1 . . . . 10 PRO HA . 15145 3 73 . 1 1 10 10 PRO HB2 H 1 2.21 0.003 . 2 . . . . 10 PRO HB2 . 15145 3 74 . 1 1 10 10 PRO HB3 H 1 1.77 0.003 . 2 . . . . 10 PRO HB3 . 15145 3 75 . 1 1 10 10 PRO HG2 H 1 1.95 0.003 . 2 . . . . 10 PRO HG2 . 15145 3 76 . 1 1 10 10 PRO HG3 H 1 1.94 0.002 . 2 . . . . 10 PRO HG3 . 15145 3 77 . 1 1 10 10 PRO HD2 H 1 3.77 0.004 . 2 . . . . 10 PRO HD2 . 15145 3 78 . 1 1 10 10 PRO HD3 H 1 3.57 0.007 . 2 . . . . 10 PRO HD3 . 15145 3 79 . 1 1 11 11 TYR H H 1 8.33 0.003 . 1 . . . . 11 TYR H . 15145 3 80 . 1 1 11 11 TYR HA H 1 4.50 0.003 . 1 . . . . 11 TYR HA . 15145 3 81 . 1 1 11 11 TYR HB2 H 1 3.02 0.005 . 2 . . . . 11 TYR HB2 . 15145 3 82 . 1 1 11 11 TYR HB3 H 1 2.97 0.004 . 2 . . . . 11 TYR HB3 . 15145 3 83 . 1 1 11 11 TYR HD1 H 1 7.10 0.002 . 1 . . . . 11 TYR HD1 . 15145 3 84 . 1 1 11 11 TYR HD2 H 1 7.10 0.002 . 1 . . . . 11 TYR HD2 . 15145 3 85 . 1 1 11 11 TYR HE1 H 1 6.80 0.005 . 1 . . . . 11 TYR HE1 . 15145 3 86 . 1 1 11 11 TYR HE2 H 1 6.80 0.005 . 1 . . . . 11 TYR HE2 . 15145 3 87 . 1 1 12 12 ILE H H 1 8.07 0.002 . 1 . . . . 12 ILE H . 15145 3 88 . 1 1 12 12 ILE HA H 1 4.08 0.001 . 1 . . . . 12 ILE HA . 15145 3 89 . 1 1 12 12 ILE HB H 1 1.93 0.004 . 1 . . . . 12 ILE HB . 15145 3 90 . 1 1 12 12 ILE HG12 H 1 1.44 0.005 . 2 . . . . 12 ILE HG12 . 15145 3 91 . 1 1 12 12 ILE HG13 H 1 1.10 0.004 . 2 . . . . 12 ILE HG13 . 15145 3 92 . 1 1 12 12 ILE HG21 H 1 0.89 0.001 . 1 . . . . 12 ILE HG2 . 15145 3 93 . 1 1 12 12 ILE HG22 H 1 0.89 0.001 . 1 . . . . 12 ILE HG2 . 15145 3 94 . 1 1 12 12 ILE HG23 H 1 0.89 0.001 . 1 . . . . 12 ILE HG2 . 15145 3 95 . 1 1 12 12 ILE HD11 H 1 0.85 0.005 . 1 . . . . 12 ILE HD1 . 15145 3 96 . 1 1 12 12 ILE HD12 H 1 0.85 0.005 . 1 . . . . 12 ILE HD1 . 15145 3 97 . 1 1 12 12 ILE HD13 H 1 0.85 0.005 . 1 . . . . 12 ILE HD1 . 15145 3 98 . 1 1 13 13 LEU H H 1 7.87 0.002 . 1 . . . . 13 LEU H . 15145 3 99 . 1 1 13 13 LEU HA H 1 4.16 0.001 . 1 . . . . 13 LEU HA . 15145 3 100 . 1 1 13 13 LEU HB2 H 1 1.60 0.003 . 1 . . . . 13 LEU HB2 . 15145 3 101 . 1 1 13 13 LEU HB3 H 1 1.60 0.003 . 1 . . . . 13 LEU HB3 . 15145 3 102 . 1 1 13 13 LEU HG H 1 1.60 0.003 . 1 . . . . 13 LEU HG . 15145 3 103 . 1 1 13 13 LEU HD11 H 1 0.93 0.004 . 2 . . . . 13 LEU HD1 . 15145 3 104 . 1 1 13 13 LEU HD12 H 1 0.93 0.004 . 2 . . . . 13 LEU HD1 . 15145 3 105 . 1 1 13 13 LEU HD13 H 1 0.93 0.004 . 2 . . . . 13 LEU HD1 . 15145 3 106 . 1 1 13 13 LEU HD21 H 1 0.90 0.003 . 2 . . . . 13 LEU HD2 . 15145 3 107 . 1 1 13 13 LEU HD22 H 1 0.90 0.003 . 2 . . . . 13 LEU HD2 . 15145 3 108 . 1 1 13 13 LEU HD23 H 1 0.90 0.003 . 2 . . . . 13 LEU HD2 . 15145 3 stop_ save_