data_6992 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Three-dimensional structure of the bacterial cell wall peptidoglycan ; _BMRB_accession_number 6992 _BMRB_flat_file_name bmr6992.str _Entry_type original _Submission_date 2006-02-16 _Accession_date 2006-02-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR solution structure of bacterial cell wall peptidoglycan' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Meroueh Samy O. . 2 Bencze Krisztina Z. . 3 Hesek Dusan . . 4 Lee Mijon . . 5 Fisher Jed F. . 6 Stemmler Timothy L. . 7 Mobashery Shahriar . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 85 "13C chemical shifts" 59 "15N chemical shifts" 13 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-04-27 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Three-dimensional structure of the bacterial cell wall peptidoglycan' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16537437 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Meroueh Samy O. . 2 Bencze Krisztina Z. . 3 Hesek Dusan . . 4 Lee Mijoon . . 5 Fisher Jed F. . 6 Stemmler Timothy L. . 7 Mobashery Shahriar . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 103 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4404 _Page_last 4409 _Year 2006 _Details . loop_ _Keyword 'bacterial cell wall' peptidoglycan stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name peptidoglycan _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'bacterial cell wall peptidoglycan' $Peptidoglycan stop_ _System_molecular_weight 2000 _System_physical_state unfolded _System_oligomer_state 'bacterial cell wall peptidoglycan' _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details 'bacterial cell wall peptidoglycan' save_ ######################## # Monomeric polymers # ######################## save_Peptidoglycan _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class carbohydrate _Name_common 'Bacterial cell wall peptidoglycan' _Molecular_mass 2000 _Mol_thiol_state 'all free' loop_ _Biological_function 'cell wall component' stop_ _Details . _Synonym peptidoglycan ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence XXXXEKXXXXXXEKXX loop_ _Residue_seq_code _Residue_label 1 NAG 2 NAM 3 DGL 4 DAL 5 GLU 6 LYS 7 DAL 8 DAL 9 NAG 10 NAM 11 DGL 12 DAL 13 GLU 14 LYS 15 DAL 16 DAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_NAG _Saveframe_category polymer_residue _Mol_type D-SACCHARIDE _Name_common N-ACETYL-D-GLUCOSAMINE _BMRB_code . _PDB_code NAG _Standard_residue_derivative . _Molecular_mass 221.208 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Sep 28 18:34:43 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? N2 N2 N . 0 . ? O1 O1 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? O6 O6 O . 0 . ? O7 O7 O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H83 H83 H . 0 . ? HN2 HN2 H . 0 . ? HO1 HO1 H . 0 . ? HO3 HO3 H . 0 . ? HO4 HO4 H . 0 . ? HO6 HO6 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 C1 C2 ? ? SING C1 O1 ? ? SING C1 O5 ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 N2 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 O3 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 O4 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 O5 ? ? SING C5 H5 ? ? SING C6 O6 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 C8 ? ? SING C7 N2 ? ? DOUB C7 O7 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C8 H83 ? ? SING N2 HN2 ? ? SING O1 HO1 ? ? SING O3 HO3 ? ? SING O4 HO4 ? ? SING O6 HO6 ? ? stop_ save_ save_chem_comp_NAM _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'NAM NAPTHYLAMINOALANINE' _BMRB_code . _PDB_code NAM _Standard_residue_derivative . _Molecular_mass 214.263 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Sep 28 18:35:23 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? C C C . 0 . ? O O O . 0 . ? NXT NXT N . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CE1 CE1 C . 0 . ? CZ1 CZ1 C . 0 . ? CE2 CE2 C . 0 . ? CH1 CH1 C . 0 . ? CP CP C . 0 . ? CH2 CH2 C . 0 . ? CZ2 CZ2 C . 0 . ? CD2 CD2 C . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HNX1 HNX1 H . 0 . ? HNX2 HNX2 H . 0 . ? HD1 HD1 H . 0 . ? HE1 HE1 H . 0 . ? HZ1 HZ1 H . 0 . ? HH1 HH1 H . 0 . ? HP HP H . 0 . ? HH2 HH2 H . 0 . ? HZ2 HZ2 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 CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB C O ? ? SING C NXT ? ? SING NXT HNX1 ? ? SING NXT HNX2 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CE1 CZ1 ? ? SING CE1 HE1 ? ? SING CZ1 CE2 ? ? SING CZ1 HZ1 ? ? SING CE2 CH1 ? ? DOUB CE2 CD2 ? ? DOUB CH1 CP ? ? SING CH1 HH1 ? ? SING CP CH2 ? ? SING CP HP ? ? DOUB CH2 CZ2 ? ? SING CH2 HH2 ? ? SING CZ2 CD2 ? ? SING CZ2 HZ2 ? ? stop_ save_ save_chem_comp_DAL _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-ALANINE _BMRB_code . _PDB_code DAL _Standard_residue_derivative . _Molecular_mass 89.093 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Sep 28 18:36:12 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT 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 CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DGL _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common 'D-GLUTAMIC ACID' _BMRB_code . _PDB_code DGL _Standard_residue_derivative . _Molecular_mass 147.129 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Sep 28 18:37:47 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE1 OE1 O . 0 . ? OE2 OE2 O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HE2 HE2 H . 0 . ? HXT HXT 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 CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE1 ? ? SING CD OE2 ? ? SING OE2 HE2 ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _Organism_acronym _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Peptidoglycan 'Staphylococcus aureus' 'Staphylococcus aureus' 1280 Bacteria . Staphylococcus aureus 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 $Peptidoglycan 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Peptidoglycan . mM '[U-13C; U-15N]' H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Peptidoglycan . mM '[U-13C; U-15N]' D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address UCSF . http://www.cgl.ucsf.edu/home/sparky/ stop_ loop_ _Task 'spectral analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 700 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 720 _Details . save_ ############################# # NMR applied experiments # ############################# save_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _Sample_label $sample_1 save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $sample_1 save_ save_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label $sample_1 save_ save_NOE_5 _Saveframe_category NMR_applied_experiment _Experiment_name NOE _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4 . pH temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external indirect . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label COSY TOCSY '1H-15N HSQC' '1H-13C HSQC' NOE stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'bacterial cell wall peptidoglycan' _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 NAG H H 8.36 0.01 . 2 . 1 NAG H81 H 2.0 0.01 . 3 . 1 NAG H82 H 2.0 0.01 . 4 . 1 NAG H83 H 2.0 0.01 . 5 . 1 NAG H1 H 4.47 0.01 . 6 . 1 NAG H2 H 3.69 0.01 . 7 . 1 NAG H3 H 3.51 0.01 . 8 . 1 NAG H4 H 3.84 0.01 . 9 . 1 NAG H5 H 3.37 0.01 . 10 . 1 NAG H6 H 3.86 0.01 . 11 . 1 NAG C8 C 22.83 0.1 . 12 . 1 NAG C1 C 101.0 0.1 . 13 . 1 NAG C2 C 56.79 0.1 . 14 . 1 NAG C3 C 74.32 0.1 . 15 . 1 NAG C4 C 75.62 0.1 . 16 . 1 NAG C5 C 76.83 0.1 . 17 . 1 NAG C6 C 60.69 0.1 . 18 . 1 NAG N N 122.92 0.1 . 19 . 2 NAM H H 7.95 0.01 . 20 . 2 NAM H1 H 4.47 0.01 . 21 . 2 NAM H2 H 3.78 0.01 . 22 . 2 NAM H3 H 3.6 0.01 . 23 . 2 NAM H4 H 3.82 0.01 . 24 . 2 NAM H5 H 3.47 0.01 . 25 . 2 NAM H6 H 3.90 0.01 . 26 . 2 NAM C1 C 101.9 0.1 . 27 . 2 NAM C2 C 55.4 0.1 . 28 . 2 NAM C3 C 80.08 0.1 . 29 . 2 NAM C4 C 75.62 0.1 . 30 . 2 NAM C5 C 75.81 0.1 . 31 . 2 NAM C6 C 61.89 0.1 . 32 . 2 NAM C8 C 23.02 0.1 . 33 . 2 NAM N N 121.9 0.1 . 34 . 3 DGL HA H 4.35 0.01 . 35 . 3 DGL HB H 1.35 0.01 . 36 . 3 DGL CA C 78.96 0.1 . 37 . 3 DGL CB C 18.75 0.1 . 38 . 4 DAL H H 8.27 0.01 . 39 . 4 DAL HA H 4.29 0.01 . 40 . 4 DAL HB1 H 1.39 0.01 . 41 . 4 DAL HB2 H 1.39 0.01 . 42 . 4 DAL HB3 H 1.39 0.01 . 43 . 4 DAL CA C 50.48 0.1 . 44 . 4 DAL CB C 17.73 0.1 . 45 . 4 DAL N N 126.83 0.1 . 46 . 5 GLU H H 8.11 0.01 . 47 . 5 GLU HA H 4.28 0.01 . 48 . 5 GLU HB2 H 2.08 0.01 . 49 . 5 GLU HB3 H 1.91 0.01 . 50 . 5 GLU HG2 H 2.28 0.01 . 51 . 5 GLU CA C 28.59 0.1 . 52 . 5 GLU CB C 28.59 0.1 . 53 . 5 GLU CG C 32.2 0.1 . 54 . 5 GLU N N 122.81 0.1 . 55 . 6 LYS H H 8.23 0.01 . 56 . 6 LYS HA H 4.2 0.01 . 57 . 6 LYS HB2 H 1.76 0.01 . 58 . 6 LYS HB3 H 1.73 0.01 . 59 . 6 LYS HG2 H 1.43 0.01 . 60 . 6 LYS HG3 H 1.38 0.01 . 61 . 6 LYS HD2 H 1.65 0.01 . 62 . 6 LYS HE2 H 2.97 0.01 . 63 . 6 LYS HZ H 7.5 0.01 . 64 . 6 LYS CA C 54.66 0.1 . 65 . 6 LYS CB C 31.09 0.1 . 66 . 6 LYS CG C 22.65 0.1 . 67 . 6 LYS CD C 27.1 0.1 . 68 . 6 LYS CE C 40.09 0.1 . 69 . 6 LYS N N 125.86 0.1 . 70 . 7 DAL H H 8.28 0.01 . 71 . 7 DAL HA H 4.29 0.01 . 72 . 7 DAL HB H 1.33 0.01 . 73 . 7 DAL CA C 50.48 0.1 . 74 . 7 DAL CB C 17.27 0.1 . 75 . 7 DAL N N 127.25 0.1 . 76 . 8 DAL H H 8.02 0.01 . 77 . 8 DAL HA H 4.13 0.01 . 78 . 8 DAL HB H 1.33 0.01 . 79 . 8 DAL CA C 50.95 0.1 . 80 . 8 DAL CB C 17.64 0.1 . 81 . 8 DAL N N 126.83 0.1 . 82 . 9 NAG H H 8.41 0.01 . 83 . 9 NAG H1 H 4.46 0.01 . 84 . 9 NAG H2 H 3.72 0.01 . 85 . 9 NAG H3 H 3.65 0.01 . 86 . 9 NAG H4 H 3.52 0.01 . 87 . 9 NAG H5 H 3.42 0.01 . 88 . 9 NAG H6 H 3.86 0.01 . 89 . 9 NAG CH3 C 22.83 0.1 . 90 . 9 NAG C1 C 101.0 0.1 . 91 . 9 NAG C2 C 56.14 0.1 . 92 . 9 NAG C3 C 72.94 0.1 . 93 . 9 NAG C4 C 80.17 0.1 . 94 . 9 NAG C5 C 75.44 0.1 . 95 . 9 NAG C6 C 60.69 0.1 . 96 . 10 NAM H H 7.63 0.01 . 97 . 10 NAM H1 H 4.33 0.01 . 98 . 10 NAM H2 H 3.7 0.01 . 99 . 10 NAM H3 H 3.56 0.01 . 100 . 10 NAM H4 H 3.78 0.01 . 101 . 10 NAM H5 H 3.43 0.01 . 102 . 10 NAM H6 H 3.82 0.01 . 103 . 10 NAM C8 C 23.11 0.1 . 104 . 10 NAM C1 C 102.69 0.1 . 105 . 10 NAM C2 C 56.7 0.1 . 106 . 10 NAM C3 C 80.08 0.1 . 107 . 10 NAM C4 C 76.09 0.1 . 108 . 10 NAM C5 C 75.81 0.1 . 109 . 10 NAM C6 C 61.06 0.1 . 110 . 10 NAM N N 122.96 0.1 . 111 . 11 DGL HA H 4.37 0.01 . 112 . 11 DGL HB H 1.33 0.01 . 113 . 11 DGL CA C 78.68 0.1 . 114 . 11 DGL CB C 18.66 0.1 . 115 . 12 DAL N N 124.68 0.1 . 116 . 12 DAL H H 8.31 0.01 . 117 . 12 DAL HA H 4.29 0.01 . 118 . 12 DAL HB1 H 1.39 0.01 . 119 . 12 DAL HB2 H 1.39 0.01 . 120 . 12 DAL HB3 H 1.39 0.01 . 121 . 12 DAL CA C 50.48 0.1 . 122 . 12 DAL CB C 17.73 0.1 . 123 . 13 GLU H H 8.13 0.01 . 124 . 13 GLU HA H 4.27 0.01 . 125 . 13 GLU HB2 H 2.08 0.01 . 126 . 13 GLU HB3 H 1.91 0.01 . 127 . 13 GLU HG2 H 2.28 0.01 . 128 . 13 GLU CA C 54.47 0.1 . 129 . 13 GLU CB C 28.59 0.1 . 130 . 13 GLU N N 123.02 0.1 . 131 . 14 LYS H H 8.23 0.01 . 132 . 14 LYS HA H 4.2 0.01 . 133 . 14 LYS HB2 H 1.76 0.01 . 134 . 14 LYS HB3 H 1.73 0.01 . 135 . 14 LYS HG2 H 1.43 0.01 . 136 . 14 LYS HG3 H 1.38 0.01 . 137 . 14 LYS HD2 H 1.65 0.01 . 138 . 14 LYS HE3 H 2.97 0.01 . 139 . 14 LYS HZ H 7.5 0.01 . 140 . 14 LYS CA C 54.66 0.1 . 141 . 14 LYS CB C 31.09 0.1 . 142 . 14 LYS CG C 22.65 0.1 . 143 . 14 LYS CD C 27.1 0.1 . 144 . 14 LYS CE C 40.09 0.1 . 145 . 14 LYS N N 125.86 0.1 . 146 . 15 DAL H H 8.28 0.01 . 147 . 15 DAL HA H 4.29 0.01 . 148 . 15 DAL HB H 1.33 0.01 . 149 . 15 DAL CA C 50.48 0.1 . 150 . 15 DAL CB C 17.27 0.1 . 151 . 15 DAL N N 124.68 0.1 . 152 . 16 DAL H H 8.02 0.01 . 153 . 16 DAL HA H 4.13 0.01 . 154 . 16 DAL HB H 1.33 0.01 . 155 . 16 DAL CA C 50.95 0.1 . 156 . 16 DAL CB C 17.64 0.1 . 157 . 16 DAL N N 126.83 0.1 . stop_ save_