data_4552 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the Bovine Antimicrobial Peptide Indolicidin bound to Dodecylphosphocholine and Sodium Dodecyl Sulfate Micelles ; _BMRB_accession_number 4552 _BMRB_flat_file_name bmr4552.str _Entry_type original _Submission_date 1999-12-07 _Accession_date 1999-12-07 _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 Rozek Annett . . 2 Friedrich Carol L. . 3 Hancock Robert E.W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 228 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-10 update BMRB 'Updating non-standard residue' 2003-09-10 update BMRB 'Addition of relation loop' 2000-05-05 original author 'original relase' 2008-03-24 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 5938 'CP-11in DPC micelles' 5941 cycloCP-11 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of the Bovine Antimicrobial Peptide Indolicidin bound to Dodecylphosphocholine and Sodium Dodecyl Sulfate Micelles ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20573569 _PubMed_ID 11123901 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rozek Annett . . 2 Friedrich Carol L. . 3 Hancock Robert E.W. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 39 _Journal_issue 51 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 15765 _Page_last 15774 _Year 2000 _Details . loop_ _Keyword 'cationic antimicrobial peptide structure' stop_ save_ ################################## # Molecular system description # ################################## save_system_indolicidin _Saveframe_category molecular_system _Mol_system_name indolicidin _Abbreviation_common indolicidin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label indolicidin $Indolicidin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'antimicrobial peptide' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Indolicidin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Indolicidin _Abbreviation_common Indolicidin _Molecular_mass . _Mol_thiol_state 'not present' _Details 'amidated at C-terminus' ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence ILPWKWPWWPWRRX loop_ _Residue_seq_code _Residue_label 1 ILE 2 LEU 3 PRO 4 TRP 5 LYS 6 TRP 7 PRO 8 TRP 9 TRP 10 PRO 11 TRP 12 ARG 13 ARG 14 NH2 stop_ _Sequence_homology_query_date 2005-11-24 _Sequence_homology_query_revised_last_date 2005-11-22 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value SWISS-PROT P33046 'INDC_BOVIN Indolicidin precursor' 9.03 144 100 100 0.013 REF NP_777252.1 'cathelicidin 4 [indolicidin] [Bostaurus]' 9.03 144 100 100 0.013 GenBank AAB21494.1 'indolicidin=antimicrobial peptide[cattle, neutrophils, Peptide, 13 aa]' 100.00 13 100 100 0.013 EMBL CAA47755.1 'cathelicidin [Bos taurus]' 9.03 144 100 100 0.013 PDB 1G8C 'A Chain A, Structure Of The BovineAntimicrobial Peptide Indolicidin Bound To SodiumDodecyl Sulfate Micelles' 92.86 14 100 100 0.013 PDB 1G89 'A Chain A, Structure Of The BovineAntimicrobial Peptide Indolicidin Bound ToDodecylphosphocholine Micelles' 92.86 14 100 100 0.013 BMRB 4552 Indolicidin 100.00 13 100 100 0.013 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'AMINO GROUP' _BMRB_code . _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 13:59:18 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Cell_type $Indolicidin cow 9913 Eukaryota Metazoa Bos taurus neutrophil 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 $Indolicidin 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelles _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Indolicidin 2.0 mM . dodecylphosphocholine-d35 . mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type micelles _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Indolicidin 2.0 mM . 'sodium dodecyl sulfate-d25' . mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-NOESY _Sample_label . save_ save_1H-TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 1H-TOCSY _Sample_label . save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details ; The sample was equilibrated for 1 hour under these conditions before the spectra were collected ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 4.7 0.1 na temperature 310 1 K 'ionic strength' 0.4 . M stop_ save_ save_Ex-cond_2 _Saveframe_category sample_conditions _Details ; The sample was equilibrated for 1 hour under these conditions before the spectra were collected ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 4.7 0.1 na temperature 310 1 K 'ionic strength' 0.48 . M 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 DSS H 1 'methyl protons' ppm 0.00 internal direct cylindrical internal parallel 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details ; Several unassigned signals were observed that may correspond to minor conformational species. ; loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name indolicidin _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 ILE HA H 3.78 0.02 1 2 . 1 ILE HB H 1.93 0.02 1 3 . 1 ILE HG12 H 1.53 0.02 2 4 . 1 ILE HG13 H 1.17 0.02 2 5 . 1 ILE HG2 H 0.93 0.02 1 6 . 1 ILE HD1 H 0.88 0.02 1 7 . 2 LEU H H 8.55 0.02 1 8 . 2 LEU HA H 4.37 0.02 1 9 . 2 LEU HB2 H 1.45 0.02 2 10 . 2 LEU HB3 H 0.98 0.02 2 11 . 2 LEU HG H 1.62 0.02 1 12 . 2 LEU HD1 H 0.87 0.02 2 13 . 2 LEU HD2 H 0.81 0.02 2 14 . 3 PRO HA H 3.98 0.02 1 15 . 3 PRO HB2 H 1.85 0.02 2 16 . 3 PRO HB3 H 1.56 0.02 2 17 . 3 PRO HG2 H 1.73 0.02 2 18 . 3 PRO HG3 H 1.55 0.02 2 19 . 3 PRO HD2 H 3.57 0.02 2 20 . 3 PRO HD3 H 3.07 0.02 2 21 . 4 TRP H H 7.03 0.02 1 22 . 4 TRP HA H 4.39 0.02 1 23 . 4 TRP HB2 H 3.00 0.02 1 24 . 4 TRP HB3 H 3.00 0.02 1 25 . 4 TRP HD1 H 7.12 0.02 1 26 . 4 TRP HE1 H 10.31 0.02 1 27 . 4 TRP HE3 H 7.35 0.02 1 28 . 4 TRP HZ2 H 7.40 0.02 1 29 . 4 TRP HZ3 H 6.92 0.02 1 30 . 4 TRP HH2 H 7.03 0.02 1 31 . 5 LYS H H 7.62 0.02 1 32 . 5 LYS HA H 4.27 0.02 1 33 . 5 LYS HB2 H 1.67 0.02 2 34 . 5 LYS HB3 H 1.48 0.02 2 35 . 5 LYS HG2 H 1.12 0.02 1 36 . 5 LYS HG3 H 1.12 0.02 1 37 . 5 LYS HD2 H 1.55 0.02 1 38 . 5 LYS HD3 H 1.55 0.02 1 39 . 5 LYS HE2 H 2.87 0.02 1 40 . 5 LYS HE3 H 2.87 0.02 1 41 . 6 TRP H H 7.80 0.02 1 42 . 6 TRP HA H 4.70 0.02 1 43 . 6 TRP HB2 H 2.93 0.02 2 44 . 6 TRP HB3 H 2.85 0.02 2 45 . 6 TRP HD1 H 7.08 0.02 1 46 . 6 TRP HE1 H 10.19 0.02 1 47 . 6 TRP HE3 H 7.30 0.02 1 48 . 6 TRP HZ2 H 7.35 0.02 1 49 . 6 TRP HZ3 H 6.92 0.02 1 50 . 6 TRP HH2 H 7.02 0.02 1 51 . 7 PRO HA H 4.32 0.02 1 52 . 7 PRO HB2 H 2.06 0.02 2 53 . 7 PRO HB3 H 1.58 0.02 2 54 . 7 PRO HG2 H 1.80 0.02 2 55 . 7 PRO HG3 H 1.57 0.02 2 56 . 7 PRO HD2 H 3.75 0.02 2 57 . 7 PRO HD3 H 3.25 0.02 2 58 . 8 TRP H H 6.73 0.02 1 59 . 8 TRP HA H 4.55 0.02 1 60 . 8 TRP HB2 H 3.10 0.02 2 61 . 8 TRP HB3 H 3.01 0.02 2 62 . 8 TRP HD1 H 7.15 0.02 1 63 . 8 TRP HE1 H 10.34 0.02 1 64 . 8 TRP HE3 H 7.31 0.02 1 65 . 8 TRP HZ2 H 7.17 0.02 1 66 . 8 TRP HZ3 H 6.87 0.02 1 67 . 8 TRP HH2 H 6.92 0.02 1 68 . 9 TRP H H 7.51 0.02 1 69 . 9 TRP HA H 4.71 0.02 1 70 . 9 TRP HB2 H 2.97 0.02 2 71 . 9 TRP HB3 H 2.88 0.02 2 72 . 9 TRP HD1 H 7.16 0.02 1 73 . 9 TRP HE1 H 10.48 0.02 1 74 . 9 TRP HE3 H 7.51 0.02 1 75 . 9 TRP HZ2 H 7.47 0.02 1 76 . 9 TRP HZ3 H 6.96 0.02 1 77 . 9 TRP HH2 H 7.09 0.02 1 78 . 10 PRO HA H 4.11 0.02 1 79 . 10 PRO HB2 H 1.80 0.02 2 80 . 10 PRO HB3 H 1.14 0.02 2 81 . 10 PRO HG2 H 1.35 0.02 2 82 . 10 PRO HG3 H 0.94 0.02 2 83 . 10 PRO HD2 H 3.35 0.02 2 84 . 10 PRO HD3 H 2.65 0.02 2 85 . 11 TRP H H 6.46 0.02 1 86 . 11 TRP HA H 4.64 0.02 1 87 . 11 TRP HB2 H 3.30 0.02 2 88 . 11 TRP HB3 H 3.05 0.02 2 89 . 11 TRP HD1 H 7.19 0.02 1 90 . 11 TRP HE1 H 10.49 0.02 1 91 . 11 TRP HE3 H 6.90 0.02 1 92 . 11 TRP HZ2 H 7.21 0.02 1 93 . 11 TRP HZ3 H 6.61 0.02 1 94 . 11 TRP HH2 H 6.85 0.02 1 95 . 12 ARG H H 8.00 0.02 1 96 . 12 ARG HA H 4.37 0.02 1 97 . 12 ARG HB2 H 1.88 0.02 2 98 . 12 ARG HB3 H 1.78 0.02 2 99 . 12 ARG HG2 H 1.58 0.02 1 100 . 12 ARG HG3 H 1.58 0.02 1 101 . 12 ARG HD2 H 3.15 0.02 1 102 . 12 ARG HD3 H 3.15 0.02 1 103 . 12 ARG HE H 7.31 0.02 1 104 . 13 ARG H H 8.20 0.02 1 105 . 13 ARG HA H 4.29 0.02 1 106 . 13 ARG HB2 H 1.84 0.02 2 107 . 13 ARG HB3 H 1.72 0.02 2 108 . 13 ARG HG2 H 1.59 0.02 1 109 . 13 ARG HG3 H 1.59 0.02 1 110 . 13 ARG HD2 H 3.11 0.02 1 111 . 13 ARG HD3 H 3.11 0.02 1 112 . 13 ARG HE H 7.31 0.02 1 113 . 14 NH2 HN1 H 7.56 0.02 2 114 . 14 NH2 HN2 H 7.00 0.02 2 stop_ save_ save_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details ; Several unassigned signals were observed that may correspond to minor conformational species. ; loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $Ex-cond_2 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name indolicidin _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 ILE HA H 3.89 0.02 1 2 . 1 ILE HB H 1.93 0.02 1 3 . 1 ILE HG12 H 1.47 0.02 2 4 . 1 ILE HG13 H 1.16 0.02 2 5 . 1 ILE HG2 H 0.95 0.02 1 6 . 1 ILE HD1 H 0.87 0.02 1 7 . 2 LEU H H 7.98 0.02 1 8 . 2 LEU HA H 4.32 0.02 1 9 . 2 LEU HB2 H 1.43 0.02 1 10 . 2 LEU HB3 H 1.43 0.02 1 11 . 2 LEU HG H 1.63 0.02 1 12 . 2 LEU HD1 H 0.90 0.02 2 13 . 2 LEU HD2 H 0.84 0.02 2 14 . 3 PRO HA H 3.83 0.02 1 15 . 3 PRO HB2 H 1.85 0.02 2 16 . 3 PRO HB3 H 1.53 0.02 2 17 . 3 PRO HG2 H 1.73 0.02 2 18 . 3 PRO HG3 H 1.53 0.02 2 19 . 3 PRO HD2 H 3.52 0.02 2 20 . 3 PRO HD3 H 3.02 0.02 2 21 . 4 TRP H H 6.63 0.02 1 22 . 4 TRP HA H 4.34 0.02 1 23 . 4 TRP HB2 H 3.02 0.02 2 24 . 4 TRP HB3 H 2.88 0.02 2 25 . 4 TRP HD1 H 7.08 0.02 1 26 . 4 TRP HE1 H 9.88 0.02 1 27 . 4 TRP HE3 H 7.33 0.02 1 28 . 4 TRP HZ2 H 7.41 0.02 1 29 . 4 TRP HZ3 H 6.97 0.02 1 30 . 4 TRP HH2 H 7.08 0.02 1 31 . 5 LYS H H 7.39 0.02 1 32 . 5 LYS HA H 4.24 0.02 1 33 . 5 LYS HB2 H 1.59 0.02 2 34 . 5 LYS HB3 H 1.42 0.02 2 35 . 5 LYS HG2 H 1.02 0.02 1 36 . 5 LYS HG3 H 1.02 0.02 1 37 . 5 LYS HD2 H 1.53 0.02 1 38 . 5 LYS HD3 H 1.53 0.02 1 39 . 5 LYS HE2 H 2.88 0.02 1 40 . 5 LYS HE3 H 2.88 0.02 1 41 . 6 TRP H H 7.41 0.02 1 42 . 6 TRP HA H 4.72 0.02 1 43 . 6 TRP HB2 H 2.85 0.02 2 44 . 6 TRP HB3 H 2.65 0.02 2 45 . 6 TRP HD1 H 7.02 0.02 1 46 . 6 TRP HE1 H 9.67 0.02 1 47 . 6 TRP HE3 H 7.23 0.02 1 48 . 6 TRP HZ2 H 7.34 0.02 1 49 . 6 TRP HZ3 H 6.96 0.02 1 50 . 6 TRP HH2 H 7.05 0.02 1 51 . 7 PRO HA H 4.31 0.02 1 52 . 7 PRO HB2 H 2.08 0.02 2 53 . 7 PRO HB3 H 1.62 0.02 2 54 . 7 PRO HG2 H 1.82 0.02 2 55 . 7 PRO HG3 H 1.55 0.02 2 56 . 7 PRO HD2 H 3.76 0.02 2 57 . 7 PRO HD3 H 3.30 0.02 2 58 . 8 TRP H H 6.41 0.02 1 59 . 8 TRP HA H 4.53 0.02 1 60 . 8 TRP HB2 H 3.10 0.02 2 61 . 8 TRP HB3 H 3.04 0.02 2 62 . 8 TRP HD1 H 7.13 0.02 1 63 . 8 TRP HE1 H 9.60 0.02 1 64 . 8 TRP HE3 H 7.22 0.02 1 65 . 8 TRP HZ2 H 7.02 0.02 1 66 . 8 TRP HZ3 H 7.23 0.02 1 67 . 8 TRP HH2 H 6.87 0.02 1 68 . 9 TRP H H 7.25 0.02 1 69 . 9 TRP HA H 4.61 0.02 1 70 . 9 TRP HB2 H 2.93 0.02 2 71 . 9 TRP HB3 H 2.86 0.02 2 72 . 9 TRP HD1 H 7.08 0.02 1 73 . 9 TRP HE1 H 9.96 0.02 1 74 . 9 TRP HE3 H 7.51 0.02 1 75 . 9 TRP HZ2 H 7.51 0.02 1 76 . 9 TRP HZ3 H 7.09 0.02 1 77 . 9 TRP HH2 H 6.87 0.02 1 78 . 10 PRO HA H 4.27 0.02 1 79 . 10 PRO HB2 H 1.92 0.02 2 80 . 10 PRO HB3 H 1.34 0.02 2 81 . 10 PRO HG2 H 1.44 0.02 2 82 . 10 PRO HG3 H 0.92 0.02 2 83 . 10 PRO HD2 H 3.48 0.02 2 84 . 10 PRO HD3 H 2.63 0.02 2 85 . 11 TRP H H 6.29 0.02 1 86 . 11 TRP HA H 4.71 0.02 1 87 . 11 TRP HB2 H 3.31 0.02 2 88 . 11 TRP HB3 H 3.08 0.02 2 89 . 11 TRP HD1 H 7.12 0.02 1 90 . 11 TRP HE1 H 9.69 0.02 1 91 . 11 TRP HE3 H 7.00 0.02 1 92 . 11 TRP HZ2 H 7.18 0.02 1 93 . 11 TRP HZ3 H 6.73 0.02 1 94 . 11 TRP HH2 H 6.90 0.02 1 95 . 12 ARG H H 7.85 0.02 1 96 . 12 ARG HA H 4.40 0.02 1 97 . 12 ARG HB2 H 1.90 0.02 2 98 . 12 ARG HB3 H 1.77 0.02 2 99 . 12 ARG HG2 H 1.58 0.02 1 100 . 12 ARG HG3 H 1.58 0.02 1 101 . 12 ARG HD2 H 3.19 0.02 1 102 . 12 ARG HD3 H 3.19 0.02 1 103 . 12 ARG HE H 7.07 0.02 1 104 . 13 ARG H H 7.82 0.02 1 105 . 13 ARG HA H 4.24 0.02 1 106 . 13 ARG HB2 H 1.87 0.02 2 107 . 13 ARG HB3 H 1.74 0.02 2 108 . 13 ARG HG2 H 1.65 0.02 2 109 . 13 ARG HG3 H 1.65 0.02 2 110 . 13 ARG HD2 H 3.14 0.02 2 111 . 13 ARG HD3 H 3.14 0.02 2 112 . 13 ARG HE H 7.01 0.02 1 113 . 14 NH2 HN1 H 7.35 0.02 2 114 . 14 NH2 HN2 H 6.82 0.02 2 stop_ save_