################################### # 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_analog-I_cs_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode analog-I_cs_set_1 _Assigned_chem_shift_list.Entry_ID 5214 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_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 . 5214 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 ACE H1 H 1 2.06 0.01 . 1 . . . . . . . . 5214 1 2 . 1 1 1 1 ACE H2 H 1 2.06 0.01 . 1 . . . . . . . . 5214 1 3 . 1 1 1 1 ACE H3 H 1 2.06 0.01 . 1 . . . . . . . . 5214 1 4 . 1 1 2 2 ALA H H 1 8.15 0.01 . 1 . . . . . . . . 5214 1 5 . 1 1 2 2 ALA HA H 1 4.21 0.01 . 1 . . . . . . . . 5214 1 6 . 1 1 2 2 ALA HB1 H 1 1.37 0.01 . 1 . . . . . . . . 5214 1 7 . 1 1 2 2 ALA HB2 H 1 1.37 0.01 . 1 . . . . . . . . 5214 1 8 . 1 1 2 2 ALA HB3 H 1 1.37 0.01 . 1 . . . . . . . . 5214 1 9 . 1 1 3 3 ARG H H 1 8.19 0.01 . 1 . . . . . . . . 5214 1 10 . 1 1 3 3 ARG HA H 1 4.14 0.01 . 1 . . . . . . . . 5214 1 11 . 1 1 3 3 ARG HB2 H 1 1.70 0.01 . 1 . . . . . . . . 5214 1 12 . 1 1 3 3 ARG HB3 H 1 1.70 0.01 . 1 . . . . . . . . 5214 1 13 . 1 1 3 3 ARG HG2 H 1 1.56 0.01 . 1 . . . . . . . . 5214 1 14 . 1 1 3 3 ARG HG3 H 1 1.56 0.01 . 1 . . . . . . . . 5214 1 15 . 1 1 3 3 ARG HD2 H 1 3.15 0.01 . 1 . . . . . . . . 5214 1 16 . 1 1 3 3 ARG HD3 H 1 3.15 0.01 . 1 . . . . . . . . 5214 1 17 . 1 1 3 3 ARG HE H 1 7.15 0.01 . 1 . . . . . . . . 5214 1 18 . 1 1 4 4 HIS H H 1 8.10 0.01 . 1 . . . . . . . . 5214 1 19 . 1 1 4 4 HIS HA H 1 4.55 0.01 . 1 . . . . . . . . 5214 1 20 . 1 1 4 4 HIS HB2 H 1 3.14 0.01 . 1 . . . . . . . . 5214 1 21 . 1 1 4 4 HIS HB3 H 1 3.14 0.01 . 1 . . . . . . . . 5214 1 22 . 1 1 4 4 HIS HD2 H 1 7.03 0.01 . 1 . . . . . . . . 5214 1 23 . 1 1 4 4 HIS HE1 H 1 8.42 0.01 . 1 . . . . . . . . 5214 1 24 . 1 1 5 5 TYR H H 1 7.95 0.01 . 1 . . . . . . . . 5214 1 25 . 1 1 5 5 TYR HA H 1 4.49 0.01 . 1 . . . . . . . . 5214 1 26 . 1 1 5 5 TYR HB2 H 1 3.12 0.01 . 2 . . . . . . . . 5214 1 27 . 1 1 5 5 TYR HB3 H 1 2.91 0.01 . 2 . . . . . . . . 5214 1 28 . 1 1 5 5 TYR HD1 H 1 7.10 0.01 . 1 . . . . . . . . 5214 1 29 . 1 1 5 5 TYR HD2 H 1 7.10 0.01 . 1 . . . . . . . . 5214 1 30 . 1 1 5 5 TYR HE1 H 1 6.79 0.01 . 1 . . . . . . . . 5214 1 31 . 1 1 5 5 TYR HE2 H 1 6.79 0.01 . 1 . . . . . . . . 5214 1 32 . 1 1 6 6 LYS H H 1 8.26 0.01 . 1 . . . . . . . . 5214 1 33 . 1 1 6 6 LYS HA H 1 4.04 0.01 . 1 . . . . . . . . 5214 1 34 . 1 1 6 6 LYS HB2 H 1 1.99 0.01 . 2 . . . . . . . . 5214 1 35 . 1 1 6 6 LYS HB3 H 1 1.71 0.01 . 2 . . . . . . . . 5214 1 36 . 1 1 6 6 LYS HG2 H 1 1.44 0.01 . 2 . . . . . . . . 5214 1 37 . 1 1 6 6 LYS HG3 H 1 1.34 0.01 . 2 . . . . . . . . 5214 1 38 . 1 1 6 6 LYS HD2 H 1 1.55 0.01 . 2 . . . . . . . . 5214 1 39 . 1 1 6 6 LYS HD3 H 1 1.48 0.01 . 2 . . . . . . . . 5214 1 40 . 1 1 6 6 LYS HE2 H 1 3.40 0.01 . 2 . . . . . . . . 5214 1 41 . 1 1 6 6 LYS HE3 H 1 2.98 0.01 . 2 . . . . . . . . 5214 1 42 . 1 1 6 6 LYS HZ1 H 1 7.49 0.01 . 1 . . . . . . . . 5214 1 43 . 1 1 6 6 LYS HZ2 H 1 7.49 0.01 . 1 . . . . . . . . 5214 1 44 . 1 1 6 6 LYS HZ3 H 1 7.49 0.01 . 1 . . . . . . . . 5214 1 45 . 1 1 7 7 ASN H H 1 7.92 0.01 . 1 . . . . . . . . 5214 1 46 . 1 1 7 7 ASN HA H 1 4.48 0.01 . 1 . . . . . . . . 5214 1 47 . 1 1 7 7 ASN HB2 H 1 2.97 0.01 . 1 . . . . . . . . 5214 1 48 . 1 1 7 7 ASN HB3 H 1 2.97 0.01 . 1 . . . . . . . . 5214 1 49 . 1 1 7 7 ASN HD21 H 1 7.61 0.01 . 2 . . . . . . . . 5214 1 50 . 1 1 7 7 ASN HD22 H 1 6.70 0.01 . 2 . . . . . . . . 5214 1 51 . 1 1 8 8 LEU H H 1 8.04 0.01 . 1 . . . . . . . . 5214 1 52 . 1 1 8 8 LEU HA H 1 4.07 0.01 . 1 . . . . . . . . 5214 1 53 . 1 1 8 8 LEU HB2 H 1 1.75 0.01 . 1 . . . . . . . . 5214 1 54 . 1 1 8 8 LEU HB3 H 1 1.75 0.01 . 1 . . . . . . . . 5214 1 55 . 1 1 8 8 LEU HG H 1 1.65 0.01 . 1 . . . . . . . . 5214 1 56 . 1 1 8 8 LEU HD11 H 1 0.91 0.01 . 2 . . . . . . . . 5214 1 57 . 1 1 8 8 LEU HD12 H 1 0.91 0.01 . 2 . . . . . . . . 5214 1 58 . 1 1 8 8 LEU HD13 H 1 0.91 0.01 . 2 . . . . . . . . 5214 1 59 . 1 1 8 8 LEU HD21 H 1 0.88 0.01 . 2 . . . . . . . . 5214 1 60 . 1 1 8 8 LEU HD22 H 1 0.88 0.01 . 2 . . . . . . . . 5214 1 61 . 1 1 8 8 LEU HD23 H 1 0.88 0.01 . 2 . . . . . . . . 5214 1 62 . 1 1 9 9 LEU H H 1 7.97 0.01 . 1 . . . . . . . . 5214 1 63 . 1 1 9 9 LEU HA H 1 4.12 0.01 . 1 . . . . . . . . 5214 1 64 . 1 1 9 9 LEU HB2 H 1 1.75 0.01 . 1 . . . . . . . . 5214 1 65 . 1 1 9 9 LEU HB3 H 1 1.75 0.01 . 1 . . . . . . . . 5214 1 66 . 1 1 9 9 LEU HG H 1 1.59 0.01 . 1 . . . . . . . . 5214 1 67 . 1 1 9 9 LEU HD11 H 1 0.87 0.01 . 2 . . . . . . . . 5214 1 68 . 1 1 9 9 LEU HD12 H 1 0.87 0.01 . 2 . . . . . . . . 5214 1 69 . 1 1 9 9 LEU HD13 H 1 0.87 0.01 . 2 . . . . . . . . 5214 1 70 . 1 1 9 9 LEU HD21 H 1 0.55 0.01 . 2 . . . . . . . . 5214 1 71 . 1 1 9 9 LEU HD22 H 1 0.55 0.01 . 2 . . . . . . . . 5214 1 72 . 1 1 9 9 LEU HD23 H 1 0.55 0.01 . 2 . . . . . . . . 5214 1 73 . 1 1 10 10 GLU H H 1 7.95 0.01 . 1 . . . . . . . . 5214 1 74 . 1 1 10 10 GLU HA H 1 4.07 0.01 . 1 . . . . . . . . 5214 1 75 . 1 1 10 10 GLU HB2 H 1 2.21 0.01 . 1 . . . . . . . . 5214 1 76 . 1 1 10 10 GLU HB3 H 1 2.21 0.01 . 1 . . . . . . . . 5214 1 77 . 1 1 10 10 GLU HG2 H 1 2.48 0.01 . 1 . . . . . . . . 5214 1 78 . 1 1 10 10 GLU HG3 H 1 2.48 0.01 . 1 . . . . . . . . 5214 1 79 . 1 1 11 11 ARG H H 1 7.84 0.01 . 1 . . . . . . . . 5214 1 80 . 1 1 11 11 ARG HA H 1 3.85 0.01 . 1 . . . . . . . . 5214 1 81 . 1 1 11 11 ARG HB2 H 1 1.93 0.01 . 2 . . . . . . . . 5214 1 82 . 1 1 11 11 ARG HB3 H 1 1.76 0.01 . 2 . . . . . . . . 5214 1 83 . 1 1 11 11 ARG HG2 H 1 1.61 0.01 . 1 . . . . . . . . 5214 1 84 . 1 1 11 11 ARG HG3 H 1 1.61 0.01 . 1 . . . . . . . . 5214 1 85 . 1 1 11 11 ARG HD2 H 1 3.12 0.01 . 1 . . . . . . . . 5214 1 86 . 1 1 11 11 ARG HD3 H 1 3.12 0.01 . 1 . . . . . . . . 5214 1 87 . 1 1 11 11 ARG HE H 1 7.23 0.01 . 1 . . . . . . . . 5214 1 88 . 1 1 12 12 GLN H H 1 8.08 0.01 . 1 . . . . . . . . 5214 1 89 . 1 1 12 12 GLN HA H 1 4.12 0.01 . 1 . . . . . . . . 5214 1 90 . 1 1 12 12 GLN HB2 H 1 2.12 0.01 . 1 . . . . . . . . 5214 1 91 . 1 1 12 12 GLN HB3 H 1 2.12 0.01 . 1 . . . . . . . . 5214 1 92 . 1 1 12 12 GLN HG2 H 1 2.42 0.01 . 2 . . . . . . . . 5214 1 93 . 1 1 12 12 GLN HG3 H 1 2.37 0.01 . 2 . . . . . . . . 5214 1 94 . 1 1 12 12 GLN HE21 H 1 7.48 0.01 . 2 . . . . . . . . 5214 1 95 . 1 1 12 12 GLN HE22 H 1 6.71 0.01 . 2 . . . . . . . . 5214 1 96 . 1 1 13 13 ARG H H 1 7.96 0.01 . 1 . . . . . . . . 5214 1 97 . 1 1 13 13 ARG HA H 1 4.12 0.01 . 1 . . . . . . . . 5214 1 98 . 1 1 13 13 ARG HB2 H 1 1.69 0.01 . 2 . . . . . . . . 5214 1 99 . 1 1 13 13 ARG HB3 H 1 1.60 0.01 . 2 . . . . . . . . 5214 1 100 . 1 1 13 13 ARG HG2 H 1 1.38 0.01 . 1 . . . . . . . . 5214 1 101 . 1 1 13 13 ARG HG3 H 1 1.38 0.01 . 1 . . . . . . . . 5214 1 102 . 1 1 13 13 ARG HD2 H 1 3.04 0.01 . 1 . . . . . . . . 5214 1 103 . 1 1 13 13 ARG HD3 H 1 3.04 0.01 . 1 . . . . . . . . 5214 1 104 . 1 1 13 13 ARG HE H 1 7.08 0.01 . 1 . . . . . . . . 5214 1 105 . 1 1 14 14 TYR H H 1 7.91 0.01 . 1 . . . . . . . . 5214 1 106 . 1 1 14 14 TYR HA H 1 4.61 0.01 . 1 . . . . . . . . 5214 1 107 . 1 1 14 14 TYR HB2 H 1 3.22 0.01 . 2 . . . . . . . . 5214 1 108 . 1 1 14 14 TYR HB3 H 1 2.90 0.01 . 2 . . . . . . . . 5214 1 109 . 1 1 14 14 TYR HD1 H 1 7.20 0.01 . 1 . . . . . . . . 5214 1 110 . 1 1 14 14 TYR HD2 H 1 7.20 0.01 . 1 . . . . . . . . 5214 1 111 . 1 1 14 14 TYR HE1 H 1 6.82 0.01 . 1 . . . . . . . . 5214 1 112 . 1 1 14 14 TYR HE2 H 1 6.82 0.01 . 1 . . . . . . . . 5214 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_analog-I_cs_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode analog-I_cs_set_2 _Assigned_chem_shift_list.Entry_ID 5214 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $condition_2 _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 . 5214 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 ACE H1 H 1 2.06 0.01 . 1 . . . . . . . . 5214 2 2 . 1 1 1 1 ACE H2 H 1 2.06 0.01 . 1 . . . . . . . . 5214 2 3 . 1 1 1 1 ACE H3 H 1 2.06 0.01 . 1 . . . . . . . . 5214 2 4 . 1 1 2 2 ALA H H 1 8.12 0.01 . 1 . . . . . . . . 5214 2 5 . 1 1 2 2 ALA HA H 1 4.22 0.01 . 1 . . . . . . . . 5214 2 6 . 1 1 2 2 ALA HB1 H 1 1.38 0.01 . 1 . . . . . . . . 5214 2 7 . 1 1 2 2 ALA HB2 H 1 1.38 0.01 . 1 . . . . . . . . 5214 2 8 . 1 1 2 2 ALA HB3 H 1 1.38 0.01 . 1 . . . . . . . . 5214 2 9 . 1 1 3 3 ARG H H 1 8.18 0.01 . 1 . . . . . . . . 5214 2 10 . 1 1 3 3 ARG HA H 1 4.16 0.01 . 1 . . . . . . . . 5214 2 11 . 1 1 3 3 ARG HB2 H 1 1.71 0.01 . 1 . . . . . . . . 5214 2 12 . 1 1 3 3 ARG HB3 H 1 1.71 0.01 . 1 . . . . . . . . 5214 2 13 . 1 1 3 3 ARG HG2 H 1 1.57 0.01 . 1 . . . . . . . . 5214 2 14 . 1 1 3 3 ARG HG3 H 1 1.57 0.01 . 1 . . . . . . . . 5214 2 15 . 1 1 3 3 ARG HD2 H 1 3.16 0.01 . 1 . . . . . . . . 5214 2 16 . 1 1 3 3 ARG HD3 H 1 3.16 0.01 . 1 . . . . . . . . 5214 2 17 . 1 1 3 3 ARG HE H 1 7.15 0.01 . 1 . . . . . . . . 5214 2 18 . 1 1 4 4 HIS H H 1 8.02 0.01 . 1 . . . . . . . . 5214 2 19 . 1 1 4 4 HIS HA H 1 4.55 0.01 . 1 . . . . . . . . 5214 2 20 . 1 1 4 4 HIS HB2 H 1 3.10 0.01 . 1 . . . . . . . . 5214 2 21 . 1 1 4 4 HIS HB3 H 1 3.10 0.01 . 1 . . . . . . . . 5214 2 22 . 1 1 4 4 HIS HD1 H 1 6.96 0.01 . 1 . . . . . . . . 5214 2 23 . 1 1 4 4 HIS HD2 H 1 8.18 0.01 . 1 . . . . . . . . 5214 2 24 . 1 1 4 4 HIS HE1 H 1 8.18 0.01 . 1 . . . . . . . . 5214 2 25 . 1 1 5 5 TYR H H 1 7.87 0.01 . 1 . . . . . . . . 5214 2 26 . 1 1 5 5 TYR HA H 1 4.46 0.01 . 1 . . . . . . . . 5214 2 27 . 1 1 5 5 TYR HB2 H 1 2.94 0.01 . 2 . . . . . . . . 5214 2 28 . 1 1 5 5 TYR HB3 H 1 3.10 0.01 . 2 . . . . . . . . 5214 2 29 . 1 1 5 5 TYR HD1 H 1 7.09 0.01 . 1 . . . . . . . . 5214 2 30 . 1 1 5 5 TYR HD2 H 1 7.09 0.01 . 1 . . . . . . . . 5214 2 31 . 1 1 5 5 TYR HE1 H 1 6.81 0.01 . 1 . . . . . . . . 5214 2 32 . 1 1 5 5 TYR HE2 H 1 6.81 0.01 . 1 . . . . . . . . 5214 2 33 . 1 1 6 6 LYS H H 1 8.18 0.01 . 1 . . . . . . . . 5214 2 34 . 1 1 6 6 LYS HA H 1 4.02 0.01 . 1 . . . . . . . . 5214 2 35 . 1 1 6 6 LYS HB2 H 1 1.73 0.01 . 2 . . . . . . . . 5214 2 36 . 1 1 6 6 LYS HB3 H 1 1.97 0.01 . 2 . . . . . . . . 5214 2 37 . 1 1 6 6 LYS HG2 H 1 1.39 0.01 . 2 . . . . . . . . 5214 2 38 . 1 1 6 6 LYS HG3 H 1 1.46 0.01 . 2 . . . . . . . . 5214 2 39 . 1 1 6 6 LYS HD2 H 1 1.54 0.01 . 1 . . . . . . . . 5214 2 40 . 1 1 6 6 LYS HD3 H 1 1.54 0.01 . 1 . . . . . . . . 5214 2 41 . 1 1 6 6 LYS HE2 H 1 3.00 0.01 . 2 . . . . . . . . 5214 2 42 . 1 1 6 6 LYS HE3 H 1 3.36 0.01 . 2 . . . . . . . . 5214 2 43 . 1 1 6 6 LYS HZ1 H 1 7.45 0.01 . 1 . . . . . . . . 5214 2 44 . 1 1 6 6 LYS HZ2 H 1 7.45 0.01 . 1 . . . . . . . . 5214 2 45 . 1 1 6 6 LYS HZ3 H 1 7.45 0.01 . 1 . . . . . . . . 5214 2 46 . 1 1 7 7 ASN H H 1 7.95 0.01 . 1 . . . . . . . . 5214 2 47 . 1 1 7 7 ASN HA H 1 4.48 0.01 . 1 . . . . . . . . 5214 2 48 . 1 1 7 7 ASN HB2 H 1 2.94 0.01 . 1 . . . . . . . . 5214 2 49 . 1 1 7 7 ASN HB3 H 1 2.94 0.01 . 1 . . . . . . . . 5214 2 50 . 1 1 7 7 ASN HD21 H 1 6.71 0.01 . 2 . . . . . . . . 5214 2 51 . 1 1 7 7 ASN HD22 H 1 7.60 0.01 . 2 . . . . . . . . 5214 2 52 . 1 1 8 8 LEU H H 1 8.00 0.01 . 1 . . . . . . . . 5214 2 53 . 1 1 8 8 LEU HA H 1 4.08 0.01 . 1 . . . . . . . . 5214 2 54 . 1 1 8 8 LEU HB2 H 1 1.76 0.01 . 1 . . . . . . . . 5214 2 55 . 1 1 8 8 LEU HB3 H 1 1.76 0.01 . 1 . . . . . . . . 5214 2 56 . 1 1 8 8 LEU HG H 1 1.66 0.01 . 1 . . . . . . . . 5214 2 57 . 1 1 8 8 LEU HD11 H 1 0.88 0.01 . 2 . . . . . . . . 5214 2 58 . 1 1 8 8 LEU HD12 H 1 0.88 0.01 . 2 . . . . . . . . 5214 2 59 . 1 1 8 8 LEU HD13 H 1 0.88 0.01 . 2 . . . . . . . . 5214 2 60 . 1 1 8 8 LEU HD21 H 1 0.90 0.01 . 2 . . . . . . . . 5214 2 61 . 1 1 8 8 LEU HD22 H 1 0.90 0.01 . 2 . . . . . . . . 5214 2 62 . 1 1 8 8 LEU HD23 H 1 0.90 0.01 . 2 . . . . . . . . 5214 2 63 . 1 1 9 9 LEU H H 1 7.99 0.01 . 1 . . . . . . . . 5214 2 64 . 1 1 9 9 LEU HA H 1 4.13 0.01 . 1 . . . . . . . . 5214 2 65 . 1 1 9 9 LEU HB2 H 1 1.76 0.01 . 1 . . . . . . . . 5214 2 66 . 1 1 9 9 LEU HB3 H 1 1.76 0.01 . 1 . . . . . . . . 5214 2 67 . 1 1 9 9 LEU HG H 1 1.60 0.01 . 1 . . . . . . . . 5214 2 68 . 1 1 9 9 LEU HD11 H 1 0.84 0.01 . 2 . . . . . . . . 5214 2 69 . 1 1 9 9 LEU HD12 H 1 0.84 0.01 . 2 . . . . . . . . 5214 2 70 . 1 1 9 9 LEU HD13 H 1 0.84 0.01 . 2 . . . . . . . . 5214 2 71 . 1 1 9 9 LEU HD21 H 1 0.86 0.01 . 2 . . . . . . . . 5214 2 72 . 1 1 9 9 LEU HD22 H 1 0.86 0.01 . 2 . . . . . . . . 5214 2 73 . 1 1 9 9 LEU HD23 H 1 0.86 0.01 . 2 . . . . . . . . 5214 2 74 . 1 1 10 10 GLU H H 1 7.89 0.01 . 1 . . . . . . . . 5214 2 75 . 1 1 10 10 GLU HA H 1 4.10 0.01 . 1 . . . . . . . . 5214 2 76 . 1 1 10 10 GLU HB2 H 1 2.21 0.01 . 1 . . . . . . . . 5214 2 77 . 1 1 10 10 GLU HB3 H 1 2.21 0.01 . 1 . . . . . . . . 5214 2 78 . 1 1 10 10 GLU HG2 H 1 2.44 0.01 . 2 . . . . . . . . 5214 2 79 . 1 1 10 10 GLU HG3 H 1 2.50 0.01 . 2 . . . . . . . . 5214 2 80 . 1 1 11 11 ARG H H 1 7.86 0.01 . 1 . . . . . . . . 5214 2 81 . 1 1 11 11 ARG HA H 1 3.96 0.01 . 1 . . . . . . . . 5214 2 82 . 1 1 11 11 ARG HB2 H 1 1.79 0.01 . 2 . . . . . . . . 5214 2 83 . 1 1 11 11 ARG HB3 H 1 1.95 0.01 . 2 . . . . . . . . 5214 2 84 . 1 1 11 11 ARG HG2 H 1 1.64 0.01 . 1 . . . . . . . . 5214 2 85 . 1 1 11 11 ARG HG3 H 1 1.64 0.01 . 1 . . . . . . . . 5214 2 86 . 1 1 11 11 ARG HD2 H 1 3.15 0.01 . 1 . . . . . . . . 5214 2 87 . 1 1 11 11 ARG HD3 H 1 3.15 0.01 . 1 . . . . . . . . 5214 2 88 . 1 1 11 11 ARG HE H 1 7.21 0.01 . 1 . . . . . . . . 5214 2 89 . 1 1 12 12 GLN H H 1 8.06 0.01 . 1 . . . . . . . . 5214 2 90 . 1 1 12 12 GLN HA H 1 4.14 0.01 . 1 . . . . . . . . 5214 2 91 . 1 1 12 12 GLN HB2 H 1 2.12 0.01 . 1 . . . . . . . . 5214 2 92 . 1 1 12 12 GLN HB3 H 1 2.12 0.01 . 1 . . . . . . . . 5214 2 93 . 1 1 12 12 GLN HG2 H 1 2.38 0.01 . 2 . . . . . . . . 5214 2 94 . 1 1 12 12 GLN HG3 H 1 2.44 0.01 . 2 . . . . . . . . 5214 2 95 . 1 1 12 12 GLN HE21 H 1 6.61 0.01 . 2 . . . . . . . . 5214 2 96 . 1 1 12 12 GLN HE22 H 1 7.19 0.01 . 2 . . . . . . . . 5214 2 97 . 1 1 13 13 ARG H H 1 7.94 0.01 . 1 . . . . . . . . 5214 2 98 . 1 1 13 13 ARG HA H 1 4.15 0.01 . 1 . . . . . . . . 5214 2 99 . 1 1 13 13 ARG HB2 H 1 1.64 0.01 . 2 . . . . . . . . 5214 2 100 . 1 1 13 13 ARG HB3 H 1 1.69 0.01 . 2 . . . . . . . . 5214 2 101 . 1 1 13 13 ARG HG2 H 1 1.40 0.01 . 2 . . . . . . . . 5214 2 102 . 1 1 13 13 ARG HG3 H 1 1.43 0.01 . 2 . . . . . . . . 5214 2 103 . 1 1 13 13 ARG HD2 H 1 3.07 0.01 . 1 . . . . . . . . 5214 2 104 . 1 1 13 13 ARG HD3 H 1 3.07 0.01 . 1 . . . . . . . . 5214 2 105 . 1 1 13 13 ARG HE H 1 7.08 0.01 . 1 . . . . . . . . 5214 2 106 . 1 1 14 14 TYR H H 1 7.89 0.01 . 1 . . . . . . . . 5214 2 107 . 1 1 14 14 TYR HA H 1 4.59 0.01 . 1 . . . . . . . . 5214 2 108 . 1 1 14 14 TYR HB2 H 1 2.92 0.01 . 2 . . . . . . . . 5214 2 109 . 1 1 14 14 TYR HB3 H 1 3.22 0.01 . 2 . . . . . . . . 5214 2 110 . 1 1 14 14 TYR HD1 H 1 7.19 0.01 . 1 . . . . . . . . 5214 2 111 . 1 1 14 14 TYR HD2 H 1 7.19 0.01 . 1 . . . . . . . . 5214 2 112 . 1 1 14 14 TYR HE1 H 1 6.83 0.01 . 1 . . . . . . . . 5214 2 113 . 1 1 14 14 TYR HE2 H 1 6.83 0.01 . 1 . . . . . . . . 5214 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_analog-I_cs_set_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode analog-I_cs_set_3 _Assigned_chem_shift_list.Entry_ID 5214 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_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 . 5214 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 ACE H1 H 1 1.96 0.01 . 1 . . . . . . . . 5214 3 2 . 1 1 1 1 ACE H2 H 1 1.96 0.01 . 1 . . . . . . . . 5214 3 3 . 1 1 1 1 ACE H3 H 1 1.96 0.01 . 1 . . . . . . . . 5214 3 4 . 1 1 2 2 ALA H H 1 8.21 0.01 . 1 . . . . . . . . 5214 3 5 . 1 1 2 2 ALA HA H 1 4.16 0.01 . 1 . . . . . . . . 5214 3 6 . 1 1 2 2 ALA HB1 H 1 1.27 0.01 . 1 . . . . . . . . 5214 3 7 . 1 1 2 2 ALA HB2 H 1 1.27 0.01 . 1 . . . . . . . . 5214 3 8 . 1 1 2 2 ALA HB3 H 1 1.27 0.01 . 1 . . . . . . . . 5214 3 9 . 1 1 3 3 ARG H H 1 8.25 0.01 . 1 . . . . . . . . 5214 3 10 . 1 1 3 3 ARG HA H 1 4.16 0.01 . 1 . . . . . . . . 5214 3 11 . 1 1 3 3 ARG HB2 H 1 1.59 0.01 . 2 . . . . . . . . 5214 3 12 . 1 1 3 3 ARG HB3 H 1 1.49 0.01 . 2 . . . . . . . . 5214 3 13 . 1 1 3 3 ARG HG2 H 1 1.42 0.01 . 1 . . . . . . . . 5214 3 14 . 1 1 3 3 ARG HG3 H 1 1.42 0.01 . 1 . . . . . . . . 5214 3 15 . 1 1 3 3 ARG HD2 H 1 3.08 0.01 . 1 . . . . . . . . 5214 3 16 . 1 1 3 3 ARG HD3 H 1 3.08 0.01 . 1 . . . . . . . . 5214 3 17 . 1 1 3 3 ARG HE H 1 7.05 0.01 . 1 . . . . . . . . 5214 3 18 . 1 1 4 4 HIS H H 1 8.40 0.01 . 1 . . . . . . . . 5214 3 19 . 1 1 4 4 HIS HA H 1 4.61 0.01 . 1 . . . . . . . . 5214 3 20 . 1 1 4 4 HIS HB2 H 1 3.11 0.01 . 2 . . . . . . . . 5214 3 21 . 1 1 4 4 HIS HB3 H 1 3.03 0.01 . 2 . . . . . . . . 5214 3 22 . 1 1 4 4 HIS HD2 H 1 7.13 0.01 . 1 . . . . . . . . 5214 3 23 . 1 1 4 4 HIS HE1 H 1 8.47 0.01 . 1 . . . . . . . . 5214 3 24 . 1 1 5 5 TYR H H 1 8.27 0.01 . 1 . . . . . . . . 5214 3 25 . 1 1 5 5 TYR HA H 1 4.55 0.01 . 1 . . . . . . . . 5214 3 26 . 1 1 5 5 TYR HB2 H 1 2.98 0.01 . 2 . . . . . . . . 5214 3 27 . 1 1 5 5 TYR HB3 H 1 2.83 0.01 . 2 . . . . . . . . 5214 3 28 . 1 1 5 5 TYR HD1 H 1 7.05 0.01 . 1 . . . . . . . . 5214 3 29 . 1 1 5 5 TYR HD2 H 1 7.05 0.01 . 1 . . . . . . . . 5214 3 30 . 1 1 5 5 TYR HE1 H 1 6.74 0.01 . 1 . . . . . . . . 5214 3 31 . 1 1 5 5 TYR HE2 H 1 6.74 0.01 . 1 . . . . . . . . 5214 3 32 . 1 1 6 6 LYS H H 1 8.20 0.01 . 1 . . . . . . . . 5214 3 33 . 1 1 6 6 LYS HA H 1 4.13 0.01 . 1 . . . . . . . . 5214 3 34 . 1 1 6 6 LYS HB2 H 1 1.73 0.01 . 2 . . . . . . . . 5214 3 35 . 1 1 6 6 LYS HB3 H 1 1.64 0.01 . 2 . . . . . . . . 5214 3 36 . 1 1 6 6 LYS HG2 H 1 1.27 0.01 . 1 . . . . . . . . 5214 3 37 . 1 1 6 6 LYS HG3 H 1 1.27 0.01 . 1 . . . . . . . . 5214 3 38 . 1 1 6 6 LYS HD2 H 1 1.52 0.01 . 2 . . . . . . . . 5214 3 39 . 1 1 6 6 LYS HD3 H 1 1.42 0.01 . 2 . . . . . . . . 5214 3 40 . 1 1 6 6 LYS HE2 H 1 3.20 0.01 . 1 . . . . . . . . 5214 3 41 . 1 1 6 6 LYS HE3 H 1 3.20 0.01 . 1 . . . . . . . . 5214 3 42 . 1 1 6 6 LYS HZ1 H 1 7.86 0.01 . 1 . . . . . . . . 5214 3 43 . 1 1 6 6 LYS HZ2 H 1 7.86 0.01 . 1 . . . . . . . . 5214 3 44 . 1 1 6 6 LYS HZ3 H 1 7.86 0.01 . 1 . . . . . . . . 5214 3 45 . 1 1 7 7 ASN H H 1 8.18 0.01 . 1 . . . . . . . . 5214 3 46 . 1 1 7 7 ASN HA H 1 4.48 0.01 . 1 . . . . . . . . 5214 3 47 . 1 1 7 7 ASN HB2 H 1 2.89 0.01 . 1 . . . . . . . . 5214 3 48 . 1 1 7 7 ASN HB3 H 1 2.89 0.01 . 1 . . . . . . . . 5214 3 49 . 1 1 7 7 ASN HD21 H 1 7.65 0.01 . 2 . . . . . . . . 5214 3 50 . 1 1 7 7 ASN HD22 H 1 6.89 0.01 . 2 . . . . . . . . 5214 3 51 . 1 1 8 8 LEU H H 1 8.26 0.01 . 1 . . . . . . . . 5214 3 52 . 1 1 8 8 LEU HA H 1 4.16 0.01 . 1 . . . . . . . . 5214 3 53 . 1 1 8 8 LEU HB2 H 1 1.65 0.01 . 1 . . . . . . . . 5214 3 54 . 1 1 8 8 LEU HB3 H 1 1.65 0.01 . 1 . . . . . . . . 5214 3 55 . 1 1 8 8 LEU HG H 1 1.59 0.01 . 1 . . . . . . . . 5214 3 56 . 1 1 8 8 LEU HD11 H 1 0.90 0.01 . 2 . . . . . . . . 5214 3 57 . 1 1 8 8 LEU HD12 H 1 0.90 0.01 . 2 . . . . . . . . 5214 3 58 . 1 1 8 8 LEU HD13 H 1 0.90 0.01 . 2 . . . . . . . . 5214 3 59 . 1 1 8 8 LEU HD21 H 1 0.84 0.01 . 2 . . . . . . . . 5214 3 60 . 1 1 8 8 LEU HD22 H 1 0.84 0.01 . 2 . . . . . . . . 5214 3 61 . 1 1 8 8 LEU HD23 H 1 0.84 0.01 . 2 . . . . . . . . 5214 3 62 . 1 1 9 9 LEU H H 1 8.09 0.01 . 1 . . . . . . . . 5214 3 63 . 1 1 9 9 LEU HA H 1 4.24 0.01 . 1 . . . . . . . . 5214 3 64 . 1 1 9 9 LEU HB2 H 1 1.62 0.01 . 1 . . . . . . . . 5214 3 65 . 1 1 9 9 LEU HB3 H 1 1.62 0.01 . 1 . . . . . . . . 5214 3 66 . 1 1 9 9 LEU HG H 1 1.57 0.01 . 1 . . . . . . . . 5214 3 67 . 1 1 9 9 LEU HD11 H 1 0.88 0.01 . 2 . . . . . . . . 5214 3 68 . 1 1 9 9 LEU HD12 H 1 0.88 0.01 . 2 . . . . . . . . 5214 3 69 . 1 1 9 9 LEU HD13 H 1 0.88 0.01 . 2 . . . . . . . . 5214 3 70 . 1 1 9 9 LEU HD21 H 1 0.81 0.01 . 2 . . . . . . . . 5214 3 71 . 1 1 9 9 LEU HD22 H 1 0.81 0.01 . 2 . . . . . . . . 5214 3 72 . 1 1 9 9 LEU HD23 H 1 0.81 0.01 . 2 . . . . . . . . 5214 3 73 . 1 1 10 10 GLU H H 1 7.91 0.01 . 1 . . . . . . . . 5214 3 74 . 1 1 10 10 GLU HA H 1 4.13 0.01 . 1 . . . . . . . . 5214 3 75 . 1 1 10 10 GLU HB2 H 1 2.14 0.01 . 2 . . . . . . . . 5214 3 76 . 1 1 10 10 GLU HB3 H 1 2.03 0.01 . 2 . . . . . . . . 5214 3 77 . 1 1 10 10 GLU HG2 H 1 2.31 0.01 . 1 . . . . . . . . 5214 3 78 . 1 1 10 10 GLU HG3 H 1 2.31 0.01 . 1 . . . . . . . . 5214 3 79 . 1 1 11 11 ARG H H 1 8.07 0.01 . 1 . . . . . . . . 5214 3 80 . 1 1 11 11 ARG HA H 1 3.96 0.01 . 1 . . . . . . . . 5214 3 81 . 1 1 11 11 ARG HB2 H 1 1.81 0.01 . 2 . . . . . . . . 5214 3 82 . 1 1 11 11 ARG HB3 H 1 1.65 0.01 . 2 . . . . . . . . 5214 3 83 . 1 1 11 11 ARG HG2 H 1 1.51 0.01 . 1 . . . . . . . . 5214 3 84 . 1 1 11 11 ARG HG3 H 1 1.51 0.01 . 1 . . . . . . . . 5214 3 85 . 1 1 11 11 ARG HD2 H 1 3.11 0.01 . 1 . . . . . . . . 5214 3 86 . 1 1 11 11 ARG HD3 H 1 3.11 0.01 . 1 . . . . . . . . 5214 3 87 . 1 1 11 11 ARG HE H 1 7.16 0.01 . 1 . . . . . . . . 5214 3 88 . 1 1 12 12 GLN H H 1 8.26 0.01 . 1 . . . . . . . . 5214 3 89 . 1 1 12 12 GLN HA H 1 4.12 0.01 . 1 . . . . . . . . 5214 3 90 . 1 1 12 12 GLN HB2 H 1 1.97 0.01 . 1 . . . . . . . . 5214 3 91 . 1 1 12 12 GLN HB3 H 1 1.97 0.01 . 1 . . . . . . . . 5214 3 92 . 1 1 12 12 GLN HG2 H 1 2.29 0.01 . 1 . . . . . . . . 5214 3 93 . 1 1 12 12 GLN HG3 H 1 2.29 0.01 . 1 . . . . . . . . 5214 3 94 . 1 1 12 12 GLN HE21 H 1 7.42 0.01 . 2 . . . . . . . . 5214 3 95 . 1 1 12 12 GLN HE22 H 1 6.80 0.01 . 2 . . . . . . . . 5214 3 96 . 1 1 13 13 ARG H H 1 8.17 0.01 . 1 . . . . . . . . 5214 3 97 . 1 1 13 13 ARG HA H 1 4.14 0.01 . 1 . . . . . . . . 5214 3 98 . 1 1 13 13 ARG HB2 H 1 1.62 0.01 . 2 . . . . . . . . 5214 3 99 . 1 1 13 13 ARG HB3 H 1 1.43 0.01 . 2 . . . . . . . . 5214 3 100 . 1 1 13 13 ARG HG2 H 1 1.35 0.01 . 1 . . . . . . . . 5214 3 101 . 1 1 13 13 ARG HG3 H 1 1.35 0.01 . 1 . . . . . . . . 5214 3 102 . 1 1 13 13 ARG HD2 H 1 3.06 0.01 . 1 . . . . . . . . 5214 3 103 . 1 1 13 13 ARG HD3 H 1 3.06 0.01 . 1 . . . . . . . . 5214 3 104 . 1 1 13 13 ARG HE H 1 7.08 0.01 . 1 . . . . . . . . 5214 3 105 . 1 1 14 14 TYR H H 1 8.07 0.01 . 1 . . . . . . . . 5214 3 106 . 1 1 14 14 TYR HA H 1 4.54 0.01 . 1 . . . . . . . . 5214 3 107 . 1 1 14 14 TYR HB2 H 1 3.11 0.01 . 2 . . . . . . . . 5214 3 108 . 1 1 14 14 TYR HB3 H 1 2.86 0.01 . 2 . . . . . . . . 5214 3 109 . 1 1 14 14 TYR HD1 H 1 7.13 0.01 . 1 . . . . . . . . 5214 3 110 . 1 1 14 14 TYR HD2 H 1 7.13 0.01 . 1 . . . . . . . . 5214 3 111 . 1 1 14 14 TYR HE1 H 1 6.79 0.01 . 1 . . . . . . . . 5214 3 112 . 1 1 14 14 TYR HE2 H 1 6.79 0.01 . 1 . . . . . . . . 5214 3 stop_ save_