data_6437 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural origin of endotoxin neutralization and antimicrobial activity of a lactoferrin-based peptide ; _BMRB_accession_number 6437 _BMRB_flat_file_name bmr6437.str _Entry_type original _Submission_date 2004-12-17 _Accession_date 2004-12-20 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Japelj Bostjan . . 2 Pristovsek Primoz . . 3 Majerle Andreja . . 4 Jerala Roman . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 269 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-11-14 original author . stop_ _Original_release_date 2005-11-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Origin of Endotoxin Neutralization and Antimicrobial Activity of a Lactoferrin-based Peptide.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15687491 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Japelj Bostjan T. . 2 Pristovsek Primoz . . 3 Majerle Andreja . . 4 Jerala Roman . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 280 _Journal_issue 17 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 16955 _Page_last 16961 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_system_lf11 _Saveframe_category molecular_system _Mol_system_name 'lf11 peptide' _Abbreviation_common lf11 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'lf11 peptide' $lf11 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_lf11 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'lf11 peptide' _Abbreviation_common lf11 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 11 _Mol_residue_sequence FQWQRNIRKVR loop_ _Residue_seq_code _Residue_label 1 PHE 2 GLN 3 TRP 4 GLN 5 ARG 6 ASN 7 ILE 8 ARG 9 LYS 10 VAL 11 ARG stop_ _Sequence_homology_query_date 2005-11-24 _Sequence_homology_query_revised_last_date 2005-11-15 save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $lf11 9606 Human Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $lf11 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'LPS (Lipopolysaccharide) of Escherichia coli,serotype 055:B5.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $lf11 2 mM . 'sodium phosphate' 20 mM . D2O 8 % . LPS 1 mg/mL . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type b_micelles _Details 'SDS-d25 (fully deuterated sodium dodecyl sulphate)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $lf11 2 mM . SDS-d25 200 mM . 'sodium phosphate' 20 mM . D2O 8 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type c_micelles _Details 'DPC-d38 (fully deuterated dodecylphosphocholine)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $lf11 2 mM . DPC-d38 240 mM . 'sodium phosphate' 20 mM . D2O 8 % . stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 97 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 0.1 pH temperature 303 0.05 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 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_csr_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'lf11 peptide' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 PHE HA H 4.14 0.01 1 2 . 1 PHE HB2 H 2.92 0.01 1 3 . 1 PHE HB3 H 2.92 0.01 1 4 . 1 PHE HD1 H 7.04 0.01 1 5 . 1 PHE HD2 H 7.04 0.01 1 6 . 1 PHE HE1 H 7.20 0.01 1 7 . 1 PHE HE2 H 7.20 0.01 1 8 . 1 PHE HZ H 7.20 0.01 1 9 . 2 GLN H H 8.43 0.01 1 10 . 2 GLN HA H 4.30 0.01 1 11 . 2 GLN HB2 H 1.92 0.01 2 12 . 2 GLN HB3 H 1.83 0.01 2 13 . 2 GLN HG2 H 2.21 0.01 1 14 . 2 GLN HG3 H 2.21 0.01 1 15 . 2 GLN HE21 H 6.82 0.01 2 16 . 2 GLN HE22 H 7.45 0.01 2 17 . 3 TRP H H 8.14 0.01 1 18 . 3 TRP HA H 4.55 0.01 1 19 . 3 TRP HB2 H 3.25 0.01 1 20 . 3 TRP HB3 H 3.25 0.01 1 21 . 3 TRP HD1 H 7.29 0.01 1 22 . 3 TRP HE1 H 10.13 0.01 1 23 . 3 TRP HE3 H 7.61 0.01 1 24 . 3 TRP HZ2 H 7.40 0.01 1 25 . 3 TRP HZ3 H 7.14 0.01 1 26 . 3 TRP HH2 H 7.17 0.01 1 27 . 4 GLN H H 8.19 0.01 1 28 . 4 GLN HA H 4.19 0.01 1 29 . 4 GLN HB2 H 1.95 0.01 2 30 . 4 GLN HB3 H 1.83 0.01 2 31 . 4 GLN HG2 H 2.19 0.01 2 32 . 4 GLN HG3 H 2.05 0.01 2 33 . 4 GLN HE21 H 7.42 0.01 2 34 . 4 GLN HE22 H 6.81 0.01 2 35 . 5 ARG H H 8.19 0.01 1 36 . 5 ARG HA H 4.13 0.01 1 37 . 5 ARG HB2 H 1.76 0.01 2 38 . 5 ARG HB3 H 1.69 0.01 2 39 . 5 ARG HG2 H 1.57 0.01 2 40 . 5 ARG HG3 H 1.52 0.01 2 41 . 5 ARG HD2 H 3.13 0.01 1 42 . 5 ARG HD3 H 3.13 0.01 1 43 . 5 ARG HE H 7.15 0.01 1 44 . 6 ASN H H 8.43 0.01 1 45 . 6 ASN HA H 4.67 0.01 1 46 . 6 ASN HB2 H 2.80 0.01 2 47 . 6 ASN HB3 H 2.70 0.01 2 48 . 6 ASN HD21 H 7.57 0.01 2 49 . 6 ASN HD22 H 6.87 0.01 2 50 . 7 ILE H H 8.03 0.01 1 51 . 7 ILE HA H 4.13 0.01 1 52 . 7 ILE HB H 1.84 0.01 1 53 . 7 ILE HG12 H 1.39 0.01 2 54 . 7 ILE HG13 H 1.13 0.01 2 55 . 7 ILE HG2 H 0.86 0.01 1 56 . 7 ILE HD1 H 0.82 0.01 1 57 . 8 ARG H H 8.32 0.01 1 58 . 8 ARG HA H 4.29 0.01 1 59 . 8 ARG HB2 H 1.78 0.01 2 60 . 8 ARG HB3 H 1.71 0.01 2 61 . 8 ARG HG2 H 1.61 0.01 2 62 . 8 ARG HG3 H 1.53 0.01 2 63 . 8 ARG HD2 H 3.15 0.01 1 64 . 8 ARG HD3 H 3.15 0.01 1 65 . 8 ARG HE H 7.15 0.01 1 66 . 9 LYS H H 8.32 0.01 1 67 . 9 LYS HA H 4.29 0.01 1 68 . 9 LYS HB2 H 1.78 0.01 2 69 . 9 LYS HB3 H 1.66 0.01 2 70 . 9 LYS HG2 H 1.40 0.01 2 71 . 9 LYS HG3 H 1.34 0.01 2 72 . 9 LYS HD2 H 1.64 0.01 1 73 . 9 LYS HD3 H 1.64 0.01 1 74 . 9 LYS HE2 H 2.95 0.01 1 75 . 9 LYS HE3 H 2.95 0.01 1 76 . 9 LYS HZ H 7.50 0.01 1 77 . 10 VAL H H 8.18 0.01 1 78 . 10 VAL HA H 4.09 0.01 1 79 . 10 VAL HB H 2.05 0.01 1 80 . 10 VAL HG1 H 0.90 0.01 1 81 . 10 VAL HG2 H 0.90 0.01 1 82 . 11 ARG H H 8.41 0.01 1 83 . 11 ARG HA H 4.25 0.01 1 84 . 11 ARG HB2 H 1.82 0.01 2 85 . 11 ARG HB3 H 1.75 0.01 2 86 . 11 ARG HG2 H 1.61 0.01 1 87 . 11 ARG HG3 H 1.61 0.01 1 88 . 11 ARG HD2 H 3.17 0.01 1 89 . 11 ARG HD3 H 3.17 0.01 1 90 . 11 ARG HE H 7.19 0.01 1 stop_ save_ save_csr_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'lf11 peptide' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 PHE HA H 4.14 0.01 1 2 . 1 PHE HB2 H 2.92 0.01 1 3 . 1 PHE HB3 H 2.92 0.01 1 4 . 1 PHE HD1 H 7.04 0.01 1 5 . 1 PHE HD2 H 7.04 0.01 1 6 . 1 PHE HE1 H 7.20 0.01 1 7 . 1 PHE HE2 H 7.20 0.01 1 8 . 1 PHE HZ H 7.20 0.01 1 9 . 2 GLN H H 8.43 0.01 1 10 . 2 GLN HA H 4.30 0.01 1 11 . 2 GLN HB2 H 1.92 0.01 2 12 . 2 GLN HB3 H 1.83 0.01 2 13 . 2 GLN HG2 H 2.21 0.01 1 14 . 2 GLN HG3 H 2.21 0.01 1 15 . 2 GLN HE21 H 6.82 0.01 2 16 . 2 GLN HE22 H 7.45 0.01 2 17 . 3 TRP H H 8.14 0.01 1 18 . 3 TRP HA H 4.55 0.01 1 19 . 3 TRP HB2 H 3.25 0.01 1 20 . 3 TRP HB3 H 3.25 0.01 1 21 . 3 TRP HD1 H 7.29 0.01 1 22 . 3 TRP HE1 H 10.13 0.01 1 23 . 3 TRP HE3 H 7.61 0.01 1 24 . 3 TRP HZ2 H 7.40 0.01 1 25 . 3 TRP HZ3 H 7.14 0.01 1 26 . 3 TRP HH2 H 7.17 0.01 1 27 . 4 GLN H H 8.19 0.01 1 28 . 4 GLN HA H 4.19 0.01 1 29 . 4 GLN HB2 H 1.95 0.01 2 30 . 4 GLN HB3 H 1.83 0.01 2 31 . 4 GLN HG2 H 2.19 0.01 2 32 . 4 GLN HG3 H 2.05 0.01 2 33 . 4 GLN HE21 H 7.42 0.01 2 34 . 4 GLN HE22 H 6.81 0.01 2 35 . 5 ARG H H 8.19 0.01 1 36 . 5 ARG HA H 4.13 0.01 1 37 . 5 ARG HB2 H 1.76 0.01 2 38 . 5 ARG HB3 H 1.69 0.01 2 39 . 5 ARG HG2 H 1.57 0.01 2 40 . 5 ARG HG3 H 1.52 0.01 2 41 . 5 ARG HD2 H 3.13 0.01 1 42 . 5 ARG HD3 H 3.13 0.01 1 43 . 5 ARG HE H 7.15 0.01 1 44 . 6 ASN H H 8.43 0.01 1 45 . 6 ASN HA H 4.67 0.01 1 46 . 6 ASN HB2 H 2.80 0.01 2 47 . 6 ASN HB3 H 2.70 0.01 2 48 . 6 ASN HD21 H 7.57 0.01 2 49 . 6 ASN HD22 H 6.87 0.01 2 50 . 7 ILE H H 8.03 0.01 1 51 . 7 ILE HA H 4.13 0.01 1 52 . 7 ILE HB H 1.84 0.01 1 53 . 7 ILE HG12 H 1.39 0.01 2 54 . 7 ILE HG13 H 1.13 0.01 2 55 . 7 ILE HG2 H 0.86 0.01 1 56 . 7 ILE HD1 H 0.82 0.01 1 57 . 8 ARG H H 8.32 0.01 1 58 . 8 ARG HA H 4.29 0.01 1 59 . 8 ARG HB2 H 1.78 0.01 2 60 . 8 ARG HB3 H 1.71 0.01 2 61 . 8 ARG HG2 H 1.61 0.01 2 62 . 8 ARG HG3 H 1.53 0.01 2 63 . 8 ARG HD2 H 3.15 0.01 1 64 . 8 ARG HD3 H 3.15 0.01 1 65 . 8 ARG HE H 7.15 0.01 1 66 . 9 LYS H H 8.32 0.01 1 67 . 9 LYS HA H 4.29 0.01 1 68 . 9 LYS HB2 H 1.78 0.01 2 69 . 9 LYS HB3 H 1.66 0.01 2 70 . 9 LYS HG2 H 1.40 0.01 2 71 . 9 LYS HG3 H 1.34 0.01 2 72 . 9 LYS HD2 H 1.64 0.01 1 73 . 9 LYS HD3 H 1.64 0.01 1 74 . 9 LYS HE2 H 2.95 0.01 1 75 . 9 LYS HE3 H 2.95 0.01 1 76 . 9 LYS HZ H 7.50 0.01 1 77 . 10 VAL H H 8.18 0.01 1 78 . 10 VAL HA H 4.09 0.01 1 79 . 10 VAL HB H 2.05 0.01 1 80 . 10 VAL HG1 H 0.90 0.01 1 81 . 10 VAL HG2 H 0.90 0.01 1 82 . 11 ARG H H 8.41 0.01 1 83 . 11 ARG HA H 4.25 0.01 1 84 . 11 ARG HB2 H 1.82 0.01 2 85 . 11 ARG HB3 H 1.75 0.01 2 86 . 11 ARG HG2 H 1.61 0.01 1 87 . 11 ARG HG3 H 1.61 0.01 1 88 . 11 ARG HD2 H 3.17 0.01 1 89 . 11 ARG HD3 H 3.17 0.01 1 90 . 11 ARG HE H 7.19 0.01 1 stop_ save_ save_csr_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'lf11 peptide' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 PHE HA H 4.26 0.01 1 2 . 1 PHE HB2 H 3.09 0.01 2 3 . 1 PHE HB3 H 2.95 0.01 2 4 . 1 PHE HD1 H 7.14 0.01 1 5 . 1 PHE HD2 H 7.14 0.01 1 6 . 1 PHE HE1 H 7.21 0.01 1 7 . 1 PHE HE2 H 7.21 0.01 1 8 . 2 GLN H H 8.03 0.01 1 9 . 2 GLN HA H 4.45 0.01 1 10 . 2 GLN HB2 H 1.98 0.01 2 11 . 2 GLN HB3 H 1.89 0.01 2 12 . 2 GLN HG2 H 2.25 0.01 1 13 . 2 GLN HG3 H 2.25 0.01 1 14 . 2 GLN HE21 H 6.78 0.01 2 15 . 2 GLN HE22 H 7.46 0.01 2 16 . 3 TRP H H 8.03 0.01 1 17 . 3 TRP HA H 4.73 0.01 1 18 . 3 TRP HB2 H 3.23 0.01 2 19 . 3 TRP HB3 H 3.40 0.01 2 20 . 3 TRP HD1 H 7.40 0.01 1 21 . 3 TRP HE1 H 9.93 0.01 1 22 . 3 TRP HE3 H 7.69 0.01 1 23 . 3 TRP HZ2 H 7.58 0.01 1 24 . 3 TRP HZ3 H 7.04 0.01 1 25 . 3 TRP HH2 H 7.40 0.01 1 26 . 4 GLN H H 8.32 0.01 1 27 . 4 GLN HA H 4.31 0.01 1 28 . 4 GLN HB2 H 2.12 0.01 2 29 . 4 GLN HB3 H 1.92 0.01 2 30 . 4 GLN HG2 H 2.26 0.01 1 31 . 4 GLN HG3 H 2.26 0.01 1 32 . 4 GLN HE21 H 6.76 0.01 2 33 . 4 GLN HE22 H 7.41 0.01 2 34 . 5 ARG H H 7.18 0.01 1 35 . 5 ARG HA H 4.11 0.01 1 36 . 5 ARG HB2 H 1.71 0.01 2 37 . 5 ARG HB3 H 1.50 0.01 2 38 . 5 ARG HG2 H 1.30 0.01 1 39 . 5 ARG HG3 H 1.30 0.01 1 40 . 5 ARG HD2 H 2.97 0.01 1 41 . 5 ARG HD3 H 2.97 0.01 1 42 . 5 ARG HE H 6.93 0.01 1 43 . 6 ASN H H 8.21 0.01 1 44 . 6 ASN HA H 4.80 0.01 1 45 . 6 ASN HB2 H 2.83 0.01 2 46 . 6 ASN HB3 H 2.71 0.01 2 47 . 6 ASN HD21 H 6.78 0.01 2 48 . 6 ASN HD22 H 7.46 0.01 2 49 . 7 ILE H H 8.05 0.01 1 50 . 7 ILE HA H 4.03 0.01 1 51 . 7 ILE HB H 2.03 0.01 1 52 . 7 ILE HG12 H 1.65 0.01 2 53 . 7 ILE HG13 H 1.31 0.01 2 54 . 7 ILE HG2 H 0.98 0.01 1 55 . 7 ILE HD1 H 0.97 0.01 1 56 . 8 ARG H H 7.95 0.01 1 57 . 8 ARG HA H 4.22 0.01 1 58 . 8 ARG HB2 H 1.82 0.01 2 59 . 8 ARG HB3 H 1.92 0.01 2 60 . 8 ARG HG2 H 1.70 0.01 1 61 . 8 ARG HG3 H 1.70 0.01 1 62 . 8 ARG HD2 H 3.23 0.01 1 63 . 8 ARG HD3 H 3.23 0.01 1 64 . 8 ARG HE H 7.12 0.01 1 65 . 9 LYS H H 7.82 0.01 1 66 . 9 LYS HA H 4.30 0.01 1 67 . 9 LYS HB2 H 1.83 0.01 2 68 . 9 LYS HB3 H 1.92 0.01 2 69 . 9 LYS HG2 H 1.49 0.01 1 70 . 9 LYS HG3 H 1.49 0.01 1 71 . 9 LYS HD2 H 1.72 0.01 1 72 . 9 LYS HD3 H 1.72 0.01 1 73 . 9 LYS HE2 H 3.04 0.01 1 74 . 9 LYS HE3 H 3.04 0.01 1 75 . 9 LYS HZ H 7.44 0.01 1 76 . 10 VAL H H 7.87 0.01 1 77 . 10 VAL HA H 4.02 0.01 1 78 . 10 VAL HB H 2.22 0.01 1 79 . 10 VAL HG1 H 1.04 0.01 2 80 . 10 VAL HG2 H 1.00 0.01 2 81 . 11 ARG H H 7.91 0.01 1 82 . 11 ARG HA H 4.32 0.01 1 83 . 11 ARG HB2 H 1.82 0.01 2 84 . 11 ARG HB3 H 1.94 0.01 2 85 . 11 ARG HG2 H 1.72 0.01 1 86 . 11 ARG HG3 H 1.72 0.01 1 87 . 11 ARG HD2 H 3.23 0.01 1 88 . 11 ARG HD3 H 3.23 0.01 1 89 . 11 ARG HE H 7.16 0.01 1 stop_ save_