################################### # 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_assignment_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_one _Assigned_chem_shift_list.Entry_ID 4203 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 '1H NOESY' 1 $sample_one . 4203 1 2 '1H TOCY' 1 $sample_one . 4203 1 3 '1H DQF-COSY' 1 $sample_one . 4203 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.Ambiguity_set_ID _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 LYS HA H 1 4.024 . . 1 . . . . . . . . . 4203 1 2 . 1 1 1 1 LYS HB2 H 1 1.883 . . 1 . . . . . . . . . 4203 1 3 . 1 1 1 1 LYS HB3 H 1 1.883 . . 1 . . . . . . . . . 4203 1 4 . 1 1 1 1 LYS HG2 H 1 1.457 . . 1 . . . . . . . . . 4203 1 5 . 1 1 1 1 LYS HG3 H 1 1.457 . . 1 . . . . . . . . . 4203 1 6 . 1 1 1 1 LYS HD2 H 1 1.667 . . 1 . . . . . . . . . 4203 1 7 . 1 1 1 1 LYS HD3 H 1 1.667 . . 1 . . . . . . . . . 4203 1 8 . 1 1 1 1 LYS HE2 H 1 2.969 . . 1 . . . . . . . . . 4203 1 9 . 1 1 1 1 LYS HE3 H 1 2.969 . . 1 . . . . . . . . . 4203 1 10 . 1 1 2 2 GLU H H 1 9.021 . . 1 . . . . . . . . . 4203 1 11 . 1 1 2 2 GLU HA H 1 4.323 . . 1 . . . . . . . . . 4203 1 12 . 1 1 2 2 GLU HB2 H 1 1.928 . . 1 . . . . . . . . . 4203 1 13 . 1 1 2 2 GLU HB3 H 1 2.028 . . 1 . . . . . . . . . 4203 1 14 . 1 1 2 2 GLU HG2 H 1 2.310 . . 1 . . . . . . . . . 4203 1 15 . 1 1 2 2 GLU HG3 H 1 2.310 . . 1 . . . . . . . . . 4203 1 16 . 1 1 3 3 GLY H H 1 8.708 . . 1 . . . . . . . . . 4203 1 17 . 1 1 3 3 GLY HA2 H 1 3.895 . . 1 . . . . . . . . . 4203 1 18 . 1 1 3 3 GLY HA3 H 1 3.895 . . 1 . . . . . . . . . 4203 1 19 . 1 1 4 4 TYR H H 1 8.097 . . 1 . . . . . . . . . 4203 1 20 . 1 1 4 4 TYR HA H 1 4.613 . . 1 . . . . . . . . . 4203 1 21 . 1 1 4 4 TYR HB2 H 1 2.920 . . 1 . . . . . . . . . 4203 1 22 . 1 1 4 4 TYR HB3 H 1 2.979 . . 1 . . . . . . . . . 4203 1 23 . 1 1 4 4 TYR HD1 H 1 7.054 . . 1 . . . . . . . . . 4203 1 24 . 1 1 4 4 TYR HD2 H 1 7.054 . . 1 . . . . . . . . . 4203 1 25 . 1 1 4 4 TYR HE1 H 1 6.810 . . 1 . . . . . . . . . 4203 1 26 . 1 1 4 4 TYR HE2 H 1 6.810 . . 1 . . . . . . . . . 4203 1 27 . 1 1 5 5 LEU H H 1 8.460 . . 1 . . . . . . . . . 4203 1 28 . 1 1 5 5 LEU HA H 1 4.369 . . 1 . . . . . . . . . 4203 1 29 . 1 1 5 5 LEU HB2 H 1 1.425 . . 1 . . . . . . . . . 4203 1 30 . 1 1 5 5 LEU HB3 H 1 1.425 . . 1 . . . . . . . . . 4203 1 31 . 1 1 5 5 LEU HG H 1 1.425 . . 1 . . . . . . . . . 4203 1 32 . 1 1 5 5 LEU HD11 H 1 0.821 . . 1 . . . . . . . . . 4203 1 33 . 1 1 5 5 LEU HD12 H 1 0.821 . . 1 . . . . . . . . . 4203 1 34 . 1 1 5 5 LEU HD13 H 1 0.821 . . 1 . . . . . . . . . 4203 1 35 . 1 1 5 5 LEU HD21 H 1 0.863 . . 1 . . . . . . . . . 4203 1 36 . 1 1 5 5 LEU HD22 H 1 0.863 . . 1 . . . . . . . . . 4203 1 37 . 1 1 5 5 LEU HD23 H 1 0.863 . . 1 . . . . . . . . . 4203 1 38 . 1 1 6 6 VAL H H 1 8.202 . . 1 . . . . . . . . . 4203 1 39 . 1 1 6 6 VAL HA H 1 4.138 . . 1 . . . . . . . . . 4203 1 40 . 1 1 6 6 VAL HB H 1 1.953 . . 1 . . . . . . . . . 4203 1 41 . 1 1 6 6 VAL HG11 H 1 0.838 . . 1 . . . . . . . . . 4203 1 42 . 1 1 6 6 VAL HG12 H 1 0.838 . . 1 . . . . . . . . . 4203 1 43 . 1 1 6 6 VAL HG13 H 1 0.838 . . 1 . . . . . . . . . 4203 1 44 . 1 1 6 6 VAL HG21 H 1 0.901 . . 1 . . . . . . . . . 4203 1 45 . 1 1 6 6 VAL HG22 H 1 0.901 . . 1 . . . . . . . . . 4203 1 46 . 1 1 6 6 VAL HG23 H 1 0.901 . . 1 . . . . . . . . . 4203 1 47 . 1 1 7 7 ASP H H 1 8.606 . . 1 . . . . . . . . . 4203 1 48 . 1 1 7 7 ASP HA H 1 4.600 . . 1 . . . . . . . . . 4203 1 49 . 1 1 7 7 ASP HB2 H 1 2.565 . . 1 . . . . . . . . . 4203 1 50 . 1 1 7 7 ASP HB3 H 1 2.875 . . 1 . . . . . . . . . 4203 1 51 . 1 1 8 8 LYS H H 1 8.740 . . 1 . . . . . . . . . 4203 1 52 . 1 1 8 8 LYS HA H 1 4.176 . . 1 . . . . . . . . . 4203 1 53 . 1 1 8 8 LYS HB2 H 1 1.803 . . 1 . . . . . . . . . 4203 1 54 . 1 1 8 8 LYS HB3 H 1 1.803 . . 1 . . . . . . . . . 4203 1 55 . 1 1 8 8 LYS HG2 H 1 1.426 . . 1 . . . . . . . . . 4203 1 56 . 1 1 8 8 LYS HG3 H 1 1.426 . . 1 . . . . . . . . . 4203 1 57 . 1 1 8 8 LYS HD2 H 1 1.666 . . 1 . . . . . . . . . 4203 1 58 . 1 1 8 8 LYS HD3 H 1 1.666 . . 1 . . . . . . . . . 4203 1 59 . 1 1 8 8 LYS HE2 H 1 2.981 . . 1 . . . . . . . . . 4203 1 60 . 1 1 8 8 LYS HE3 H 1 2.981 . . 1 . . . . . . . . . 4203 1 61 . 1 1 9 9 ASN H H 1 8.711 . . 1 . . . . . . . . . 4203 1 62 . 1 1 9 9 ASN HA H 1 4.748 . . 1 . . . . . . . . . 4203 1 63 . 1 1 9 9 ASN HB2 H 1 2.864 . . 1 . . . . . . . . . 4203 1 64 . 1 1 9 9 ASN HB3 H 1 2.864 . . 1 . . . . . . . . . 4203 1 65 . 1 1 9 9 ASN HD21 H 1 7.083 . . 1 . . . . . . . . . 4203 1 66 . 1 1 9 9 ASN HD22 H 1 7.912 . . 1 . . . . . . . . . 4203 1 67 . 1 1 10 10 THR H H 1 8.125 . . 1 . . . . . . . . . 4203 1 68 . 1 1 10 10 THR HA H 1 4.348 . . 1 . . . . . . . . . 4203 1 69 . 1 1 10 10 THR HB H 1 4.348 . . 1 . . . . . . . . . 4203 1 70 . 1 1 10 10 THR HG21 H 1 1.202 . . 1 . . . . . . . . . 4203 1 71 . 1 1 10 10 THR HG22 H 1 1.202 . . 1 . . . . . . . . . 4203 1 72 . 1 1 10 10 THR HG23 H 1 1.202 . . 1 . . . . . . . . . 4203 1 73 . 1 1 11 11 GLY H H 1 8.569 . . 1 . . . . . . . . . 4203 1 74 . 1 1 11 11 GLY HA2 H 1 3.860 . . 1 . . . . . . . . . 4203 1 75 . 1 1 11 11 GLY HA3 H 1 4.011 . . 1 . . . . . . . . . 4203 1 76 . 1 1 12 12 CYS H H 1 8.283 . . 1 . . . . . . . . . 4203 1 77 . 1 1 12 12 CYS HA H 1 4.674 . . 1 . . . . . . . . . 4203 1 78 . 1 1 12 12 CYS HB2 H 1 2.911 . . 1 . . . . . . . . . 4203 1 79 . 1 1 12 12 CYS HB3 H 1 3.120 . . 1 . . . . . . . . . 4203 1 80 . 1 1 13 13 LYS H H 1 8.666 . . 1 . . . . . . . . . 4203 1 81 . 1 1 13 13 LYS HA H 1 4.505 . . 1 . . . . . . . . . 4203 1 82 . 1 1 13 13 LYS HB2 H 1 1.665 . . 1 . . . . . . . . . 4203 1 83 . 1 1 13 13 LYS HB3 H 1 1.665 . . 1 . . . . . . . . . 4203 1 84 . 1 1 13 13 LYS HG2 H 1 1.232 . . 1 . . . . . . . . . 4203 1 85 . 1 1 13 13 LYS HG3 H 1 1.232 . . 1 . . . . . . . . . 4203 1 86 . 1 1 13 13 LYS HD2 H 1 1.530 . . 1 . . . . . . . . . 4203 1 87 . 1 1 13 13 LYS HD3 H 1 1.530 . . 1 . . . . . . . . . 4203 1 88 . 1 1 13 13 LYS HE2 H 1 2.843 . . 1 . . . . . . . . . 4203 1 89 . 1 1 13 13 LYS HE3 H 1 2.843 . . 1 . . . . . . . . . 4203 1 90 . 1 1 14 14 TYR H H 1 8.579 . . 1 . . . . . . . . . 4203 1 91 . 1 1 14 14 TYR HA H 1 4.622 . . 1 . . . . . . . . . 4203 1 92 . 1 1 14 14 TYR HB2 H 1 2.909 . . 1 . . . . . . . . . 4203 1 93 . 1 1 14 14 TYR HB3 H 1 3.008 . . 1 . . . . . . . . . 4203 1 94 . 1 1 14 14 TYR HD1 H 1 7.079 . . 1 . . . . . . . . . 4203 1 95 . 1 1 14 14 TYR HD2 H 1 7.079 . . 1 . . . . . . . . . 4203 1 96 . 1 1 14 14 TYR HE1 H 1 6.750 . . 1 . . . . . . . . . 4203 1 97 . 1 1 14 14 TYR HE2 H 1 6.750 . . 1 . . . . . . . . . 4203 1 98 . 1 1 15 15 GLN H H 1 8.503 . . 1 . . . . . . . . . 4203 1 99 . 1 1 15 15 GLN HA H 1 4.203 . . 1 . . . . . . . . . 4203 1 100 . 1 1 15 15 GLN HB2 H 1 1.866 . . 1 . . . . . . . . . 4203 1 101 . 1 1 15 15 GLN HB3 H 1 2.014 . . 1 . . . . . . . . . 4203 1 102 . 1 1 15 15 GLN HG2 H 1 2.230 . . 1 . . . . . . . . . 4203 1 103 . 1 1 15 15 GLN HG3 H 1 2.230 . . 1 . . . . . . . . . 4203 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_assignment_two _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_two _Assigned_chem_shift_list.Entry_ID 4203 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 '1H NOESY' 1 $sample_one . 4203 2 2 '1H TOCY' 1 $sample_one . 4203 2 3 '1H DQF-COSY' 1 $sample_one . 4203 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 1 1 3NF H H 1 8.360 . . 1 . . . . . . . . . 4203 2 2 . 2 2 1 1 3NF HA H 1 4.477 . . 1 . . . . . . . . . 4203 2 3 . 2 2 1 1 3NF HB2 H 1 2.928 . . 1 . . . . . . . . . 4203 2 4 . 2 2 1 1 3NF HB3 H 1 2.976 . . 1 . . . . . . . . . 4203 2 5 . 2 2 1 1 3NF HD1 H 1 7.103 . . 1 . . . . . . . . . 4203 2 6 . 2 2 1 1 3NF HD2 H 1 7.103 . . 1 . . . . . . . . . 4203 2 7 . 2 2 1 1 3NF HE1 H 1 6.813 . . 1 . . . . . . . . . 4203 2 8 . 2 2 1 1 3NF HE2 H 1 6.813 . . 1 . . . . . . . . . 4203 2 9 . 2 2 2 2 GLU H H 1 8.497 . . 1 . . . . . . . . . 4203 2 10 . 2 2 2 2 GLU HA H 1 4.191 . . 1 . . . . . . . . . 4203 2 11 . 2 2 2 2 GLU HB2 H 1 1.866 . . 1 . . . . . . . . . 4203 2 12 . 2 2 2 2 GLU HB3 H 1 1.965 . . 1 . . . . . . . . . 4203 2 13 . 2 2 2 2 GLU HG2 H 1 2.204 . . 1 . . . . . . . . . 4203 2 14 . 2 2 2 2 GLU HG3 H 1 2.204 . . 1 . . . . . . . . . 4203 2 15 . 2 2 3 3 GLN H H 1 8.387 . . 1 . . . . . . . . . 4203 2 16 . 2 2 3 3 GLN HA H 1 4.218 . . 1 . . . . . . . . . 4203 2 17 . 2 2 3 3 GLN HB2 H 1 1.965 . . 1 . . . . . . . . . 4203 2 18 . 2 2 3 3 GLN HB3 H 1 2.061 . . 1 . . . . . . . . . 4203 2 19 . 2 2 3 3 GLN HG2 H 1 2.353 . . 1 . . . . . . . . . 4203 2 20 . 2 2 3 3 GLN HG3 H 1 2.353 . . 1 . . . . . . . . . 4203 2 21 . 2 2 3 3 GLN HE21 H 1 7.000 . . 1 . . . . . . . . . 4203 2 22 . 2 2 3 3 GLN HE22 H 1 7.719 . . 1 . . . . . . . . . 4203 2 23 . 2 2 4 4 ALA H H 1 8.414 . . 1 . . . . . . . . . 4203 2 24 . 2 2 4 4 ALA HA H 1 4.258 . . 1 . . . . . . . . . 4203 2 25 . 2 2 4 4 ALA HB1 H 1 1.338 . . 1 . . . . . . . . . 4203 2 26 . 2 2 4 4 ALA HB2 H 1 1.338 . . 1 . . . . . . . . . 4203 2 27 . 2 2 4 4 ALA HB3 H 1 1.338 . . 1 . . . . . . . . . 4203 2 28 . 2 2 5 5 ILE H H 1 8.228 . . 1 . . . . . . . . . 4203 2 29 . 2 2 5 5 ILE HA H 1 3.927 . . 1 . . . . . . . . . 4203 2 30 . 2 2 5 5 ILE HB H 1 1.620 . . 1 . . . . . . . . . 4203 2 31 . 2 2 5 5 ILE HG12 H 1 1.025 . . 1 . . . . . . . . . 4203 2 32 . 2 2 5 5 ILE HG13 H 1 1.386 . . 1 . . . . . . . . . 4203 2 33 . 2 2 5 5 ILE HG21 H 1 0.393 . . 1 . . . . . . . . . 4203 2 34 . 2 2 5 5 ILE HG22 H 1 0.393 . . 1 . . . . . . . . . 4203 2 35 . 2 2 5 5 ILE HG23 H 1 0.393 . . 1 . . . . . . . . . 4203 2 36 . 2 2 5 5 ILE HD11 H 1 0.757 . . 1 . . . . . . . . . 4203 2 37 . 2 2 5 5 ILE HD12 H 1 0.757 . . 1 . . . . . . . . . 4203 2 38 . 2 2 5 5 ILE HD13 H 1 0.757 . . 1 . . . . . . . . . 4203 2 39 . 2 2 6 6 VAL H H 1 8.216 . . 1 . . . . . . . . . 4203 2 40 . 2 2 6 6 VAL HA H 1 4.046 . . 1 . . . . . . . . . 4203 2 41 . 2 2 6 6 VAL HB H 1 1.904 . . 1 . . . . . . . . . 4203 2 42 . 2 2 6 6 VAL HG11 H 1 0.796 . . 1 . . . . . . . . . 4203 2 43 . 2 2 6 6 VAL HG12 H 1 0.796 . . 1 . . . . . . . . . 4203 2 44 . 2 2 6 6 VAL HG13 H 1 0.796 . . 1 . . . . . . . . . 4203 2 45 . 2 2 6 6 VAL HG21 H 1 0.852 . . 1 . . . . . . . . . 4203 2 46 . 2 2 6 6 VAL HG22 H 1 0.852 . . 1 . . . . . . . . . 4203 2 47 . 2 2 6 6 VAL HG23 H 1 0.852 . . 1 . . . . . . . . . 4203 2 48 . 2 2 7 7 TRP H H 1 8.516 . . 1 . . . . . . . . . 4203 2 49 . 2 2 7 7 TRP HA H 1 4.349 . . 1 . . . . . . . . . 4203 2 50 . 2 2 7 7 TRP HB2 H 1 3.040 . . 1 . . . . . . . . . 4203 2 51 . 2 2 7 7 TRP HB3 H 1 3.338 . . 1 . . . . . . . . . 4203 2 52 . 2 2 8 8 PRO HA H 1 4.449 . . 1 . . . . . . . . . 4203 2 53 . 2 2 8 8 PRO HB2 H 1 1.890 . . 1 . . . . . . . . . 4203 2 54 . 2 2 8 8 PRO HB3 H 1 2.268 . . 1 . . . . . . . . . 4203 2 55 . 2 2 8 8 PRO HG2 H 1 2.005 . . 1 . . . . . . . . . 4203 2 56 . 2 2 8 8 PRO HG3 H 1 2.005 . . 1 . . . . . . . . . 4203 2 57 . 2 2 8 8 PRO HD2 H 1 3.603 . . 1 . . . . . . . . . 4203 2 58 . 2 2 8 8 PRO HD3 H 1 3.777 . . 1 . . . . . . . . . 4203 2 59 . 2 2 9 9 LEU H H 1 8.432 . . 1 . . . . . . . . . 4203 2 60 . 2 2 9 9 LEU HA H 1 4.613 . . 1 . . . . . . . . . 4203 2 61 . 2 2 9 9 LEU HB2 H 1 1.635 . . 1 . . . . . . . . . 4203 2 62 . 2 2 9 9 LEU HB3 H 1 1.635 . . 1 . . . . . . . . . 4203 2 63 . 2 2 9 9 LEU HG H 1 1.752 . . 1 . . . . . . . . . 4203 2 64 . 2 2 9 9 LEU HD11 H 1 0.971 . . 1 . . . . . . . . . 4203 2 65 . 2 2 9 9 LEU HD12 H 1 0.971 . . 1 . . . . . . . . . 4203 2 66 . 2 2 9 9 LEU HD13 H 1 0.971 . . 1 . . . . . . . . . 4203 2 67 . 2 2 9 9 LEU HD21 H 1 0.971 . . 1 . . . . . . . . . 4203 2 68 . 2 2 9 9 LEU HD22 H 1 0.971 . . 1 . . . . . . . . . 4203 2 69 . 2 2 9 9 LEU HD23 H 1 0.971 . . 1 . . . . . . . . . 4203 2 70 . 2 2 10 10 PRO HA H 1 4.395 . . 1 . . . . . . . . . 4203 2 71 . 2 2 10 10 PRO HB2 H 1 1.888 . . 1 . . . . . . . . . 4203 2 72 . 2 2 10 10 PRO HB3 H 1 2.289 . . 1 . . . . . . . . . 4203 2 73 . 2 2 10 10 PRO HG2 H 1 2.032 . . 1 . . . . . . . . . 4203 2 74 . 2 2 10 10 PRO HG3 H 1 2.032 . . 1 . . . . . . . . . 4203 2 75 . 2 2 10 10 PRO HD2 H 1 3.676 . . 1 . . . . . . . . . 4203 2 76 . 2 2 10 10 PRO HD3 H 1 3.863 . . 1 . . . . . . . . . 4203 2 77 . 2 2 11 11 ASN H H 1 8.598 . . 1 . . . . . . . . . 4203 2 78 . 2 2 11 11 ASN HA H 1 4.638 . . 1 . . . . . . . . . 4203 2 79 . 2 2 11 11 ASN HB2 H 1 2.781 . . 1 . . . . . . . . . 4203 2 80 . 2 2 11 11 ASN HB3 H 1 2.814 . . 1 . . . . . . . . . 4203 2 81 . 2 2 11 11 ASN HD21 H 1 7.019 . . 1 . . . . . . . . . 4203 2 82 . 2 2 11 11 ASN HD22 H 1 7.739 . . 1 . . . . . . . . . 4203 2 83 . 2 2 12 12 LYS H H 1 8.457 . . 1 . . . . . . . . . 4203 2 84 . 2 2 12 12 LYS HA H 1 4.288 . . 1 . . . . . . . . . 4203 2 85 . 2 2 12 12 LYS HB2 H 1 1.735 . . 1 . . . . . . . . . 4203 2 86 . 2 2 12 12 LYS HB3 H 1 1.826 . . 1 . . . . . . . . . 4203 2 87 . 2 2 12 12 LYS HG2 H 1 1.423 . . 1 . . . . . . . . . 4203 2 88 . 2 2 12 12 LYS HG3 H 1 1.423 . . 1 . . . . . . . . . 4203 2 89 . 2 2 12 12 LYS HD2 H 1 1.657 . . 1 . . . . . . . . . 4203 2 90 . 2 2 12 12 LYS HD3 H 1 1.657 . . 1 . . . . . . . . . 4203 2 91 . 2 2 12 12 LYS HE2 H 1 2.962 . . 1 . . . . . . . . . 4203 2 92 . 2 2 12 12 LYS HE3 H 1 2.962 . . 1 . . . . . . . . . 4203 2 93 . 2 2 13 13 ARG H H 1 8.485 . . 1 . . . . . . . . . 4203 2 94 . 2 2 13 13 ARG HA H 1 4.340 . . 1 . . . . . . . . . 4203 2 95 . 2 2 13 13 ARG HB2 H 1 1.766 . . 1 . . . . . . . . . 4203 2 96 . 2 2 13 13 ARG HB3 H 1 1.844 . . 1 . . . . . . . . . 4203 2 97 . 2 2 13 13 ARG HG2 H 1 1.585 . . 1 . . . . . . . . . 4203 2 98 . 2 2 13 13 ARG HG3 H 1 1.638 . . 1 . . . . . . . . . 4203 2 99 . 2 2 13 13 ARG HD2 H 1 3.160 . . 1 . . . . . . . . . 4203 2 100 . 2 2 13 13 ARG HD3 H 1 3.160 . . 1 . . . . . . . . . 4203 2 101 . 2 2 13 13 ARG HE H 1 7.272 . . 1 . . . . . . . . . 4203 2 102 . 2 2 14 14 CYS H H 1 8.570 . . 1 . . . . . . . . . 4203 2 103 . 2 2 14 14 CYS HA H 1 4.730 . . 1 . . . . . . . . . 4203 2 104 . 2 2 14 14 CYS HB2 H 1 2.910 . . 1 . . . . . . . . . 4203 2 105 . 2 2 14 14 CYS HB3 H 1 3.281 . . 1 . . . . . . . . . 4203 2 106 . 2 2 15 15 SET H H 1 8.502 . . 1 . . . . . . . . . 4203 2 107 . 2 2 15 15 SET HA H 1 4.415 . . 1 . . . . . . . . . 4203 2 108 . 2 2 15 15 SET HB2 H 1 3.857 . . 1 . . . . . . . . . 4203 2 109 . 2 2 15 15 SET HB3 H 1 3.901 . . 1 . . . . . . . . . 4203 2 stop_ save_