data_6271 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6271 _Entry.Title ; 1H, 13C and 15N assignments of the ligand binding domain of LasR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-07-23 _Entry.Accession_date 2004-07-23 _Entry.Last_release_date 2007-08-24 _Entry.Original_release_date 2007-08-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details ; Chemical shift assignments from the ligand binding domain of the dimeric LasR protein. ; _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Matthew Bottomley . J. . 6271 2 Ester Muraglia . . . 6271 3 Renzo Bazzo . . . 6271 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6271 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 499 6271 '15N chemical shifts' 159 6271 '1H chemical shifts' 159 6271 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2007-08-24 2004-07-23 original author . 6271 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5558 'Same first author' 6271 BMRB 5592 'Same first author' 6271 stop_ save_ ############### # Citations # ############### save_citation _Citation.Sf_category citations _Citation.Sf_framecode citation _Citation.Entry_ID 6271 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17363368 _Citation.Full_citation . _Citation.Title ; Molecular insights into quorum sensing in the human pathogen Pseudomonas aeruginosa from the structure of the virulence regulator LasR bound to its autoinducer ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 282 _Citation.Journal_issue 18 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 13592 _Citation.Page_last 13600 _Citation.Year 2007 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Matthew Bottomley . J. . 6271 1 2 E. Muraglia . . . 6271 1 3 R. Bazzo . . . 6271 1 4 A. Carf???? . . . 6271 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID assignment 6271 1 LasR 6271 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6271 _Assembly.ID 1 _Assembly.Name 'LasR-LBD dimer' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 43000 _Assembly.Enzyme_commission_number . _Assembly.Details 'A Ligand-Binding-Domain fragment of the Pseudomonas aeruginosa LasR protein. It is a dimer.' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6271 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'LasR-LBD dimer' 1 $LasR-LBD . . . native . . . . . 6271 1 2 '3-oxo-c12-homoserine lactone' 2 $OHN . . . native . . . . . 6271 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'LasR-LBD dimer' abbreviation 6271 1 'LasR-LBD dimer' system 6271 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'regulation of virulence gene expression in Pseudomonas aeruginosa bacteria' 6271 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_LasR-LBD _Entity.Sf_category entity _Entity.Sf_framecode LasR-LBD _Entity.Entry_ID 6271 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'LasR Ligand binding domain' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MALVDGFLELERSSGKLEWS AILQKMASDLGFSKILFGLL PKDSQDYENAFIVGNYPAAW REHYDRAGYARVDPTVSHCT QSVLPIFWEPSIYQTRKQHE FFEEASAAGLVYGLTMPLHG ARGELGALSLSVEAENRAEA NRFMESVLPTLWMLKDYALQ SGAGLAFEHPVSK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 173 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 20500 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2UV0 . "Structure Of The P. Aeruginosa Lasr Ligand-Binding Domain Bound To Its Autoinducer" . . . . . 99.42 175 97.67 97.67 3.13e-118 . . . . 6271 1 2 no PDB 3IX3 . "Lasr-Oc12 Hsl Complex" . . . . . 100.00 173 100.00 100.00 2.06e-123 . . . . 6271 1 3 no PDB 3IX4 . "Lasr-Tp1 Complex" . . . . . 100.00 173 100.00 100.00 2.06e-123 . . . . 6271 1 4 no PDB 3IX8 . "Lasr-Tp3 Complex" . . . . . 100.00 173 100.00 100.00 2.06e-123 . . . . 6271 1 5 no PDB 3JPU . "Lasr-Tp4 Complex" . . . . . 100.00 173 100.00 100.00 2.06e-123 . . . . 6271 1 6 no PDB 4NG2 . "Crystal Structure Of Lasr Lbd-qsla Complex From Pseudomonas Aeruginosa" . . . . . 98.27 184 100.00 100.00 5.38e-121 . . . . 6271 1 7 no DBJ BAA06489 . "LasR [Pseudomonas aeruginosa]" . . . . . 100.00 239 99.42 100.00 1.19e-122 . . . . 6271 1 8 no DBJ BAA06490 . "LasR [Pseudomonas aeruginosa PA103]" . . . . . 100.00 239 99.42 100.00 1.31e-122 . . . . 6271 1 9 no DBJ BAP24227 . "transcriptional regulator [Pseudomonas aeruginosa]" . . . . . 100.00 194 100.00 100.00 2.42e-123 . . . . 6271 1 10 no DBJ BAP51814 . "transcriptional regulator [Pseudomonas aeruginosa]" . . . . . 100.00 194 100.00 100.00 2.42e-123 . . . . 6271 1 11 no DBJ GAA16961 . "transcriptional regulator LasR [Pseudomonas aeruginosa NCMG1179]" . . . . . 100.00 239 100.00 100.00 2.07e-123 . . . . 6271 1 12 no EMBL CAW28738 . "transcriptional regulator LasR [Pseudomonas aeruginosa LESB58]" . . . . . 100.00 239 100.00 100.00 2.64e-123 . . . . 6271 1 13 no EMBL CCQ87458 . "N-3-oxododecanoyl-L-homoserine lactone quorum-sensing transcriptional activator @ Transcriptional regulator LasR [Pseudomonas a" . . . . . 100.00 239 100.00 100.00 2.64e-123 . . . . 6271 1 14 no EMBL CDH72122 . "Transcriptional activator protein lasR [Pseudomonas aeruginosa MH38]" . . . . . 100.00 239 99.42 99.42 6.76e-122 . . . . 6271 1 15 no EMBL CDH78244 . "Transcriptional activator protein lasR [Pseudomonas aeruginosa MH27]" . . . . . 100.00 239 100.00 100.00 2.64e-123 . . . . 6271 1 16 no EMBL CDI89583 . "transcriptional regulator LasR [Pseudomonas aeruginosa PA38182]" . . . . . 100.00 239 100.00 100.00 2.64e-123 . . . . 6271 1 17 no GB AAA25874 . "transcriptional activator LasR [Pseudomonas aeruginosa PAO1]" . . . . . 100.00 239 100.00 100.00 2.64e-123 . . . . 6271 1 18 no GB AAG04819 . "transcriptional regulator LasR [Pseudomonas aeruginosa PAO1]" . . . . . 100.00 239 100.00 100.00 2.64e-123 . . . . 6271 1 19 no GB AAT50467 . "PA1430, partial [synthetic construct]" . . . . . 100.00 240 100.00 100.00 3.63e-123 . . . . 6271 1 20 no GB ABJ10611 . "transcriptional regulator LasR [Pseudomonas aeruginosa UCBPP-PA14]" . . . . . 100.00 239 100.00 100.00 2.64e-123 . . . . 6271 1 21 no GB ABR86383 . "transcriptional regulator LasR [Pseudomonas aeruginosa PA7]" . . . . . 100.00 239 98.27 100.00 1.85e-121 . . . . 6271 1 22 no REF NP_250121 . "transcriptional regulator LasR [Pseudomonas aeruginosa PAO1]" . . . . . 100.00 239 100.00 100.00 2.64e-123 . . . . 6271 1 23 no REF WP_003082999 . "LuxR family transcriptional regulator [Pseudomonas aeruginosa]" . . . . . 100.00 239 100.00 100.00 2.64e-123 . . . . 6271 1 24 no REF WP_003100458 . "MULTISPECIES: LuxR family transcriptional regulator [Pseudomonas]" . . . . . 90.75 223 99.36 100.00 3.12e-111 . . . . 6271 1 25 no REF WP_003133239 . "LuxR family transcriptional regulator [Pseudomonas aeruginosa]" . . . . . 100.00 239 100.00 100.00 2.17e-123 . . . . 6271 1 26 no REF WP_010792033 . "transcriptional activator protein lasR [Pseudomonas aeruginosa]" . . . . . 53.76 93 100.00 100.00 1.68e-61 . . . . 6271 1 27 no SP P25084 . "RecName: Full=Transcriptional activator protein LasR [Pseudomonas aeruginosa PAO1]" . . . . . 100.00 239 100.00 100.00 2.64e-123 . . . . 6271 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Binds C12-HSL for activation of gene expression' 6271 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID LasR abbreviation 6271 1 'LasR Ligand binding domain' common 6271 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 6271 1 2 . ALA . 6271 1 3 . LEU . 6271 1 4 . VAL . 6271 1 5 . ASP . 6271 1 6 . GLY . 6271 1 7 . PHE . 6271 1 8 . LEU . 6271 1 9 . GLU . 6271 1 10 . LEU . 6271 1 11 . GLU . 6271 1 12 . ARG . 6271 1 13 . SER . 6271 1 14 . SER . 6271 1 15 . GLY . 6271 1 16 . LYS . 6271 1 17 . LEU . 6271 1 18 . GLU . 6271 1 19 . TRP . 6271 1 20 . SER . 6271 1 21 . ALA . 6271 1 22 . ILE . 6271 1 23 . LEU . 6271 1 24 . GLN . 6271 1 25 . LYS . 6271 1 26 . MET . 6271 1 27 . ALA . 6271 1 28 . SER . 6271 1 29 . ASP . 6271 1 30 . LEU . 6271 1 31 . GLY . 6271 1 32 . PHE . 6271 1 33 . SER . 6271 1 34 . LYS . 6271 1 35 . ILE . 6271 1 36 . LEU . 6271 1 37 . PHE . 6271 1 38 . GLY . 6271 1 39 . LEU . 6271 1 40 . LEU . 6271 1 41 . PRO . 6271 1 42 . LYS . 6271 1 43 . ASP . 6271 1 44 . SER . 6271 1 45 . GLN . 6271 1 46 . ASP . 6271 1 47 . TYR . 6271 1 48 . GLU . 6271 1 49 . ASN . 6271 1 50 . ALA . 6271 1 51 . PHE . 6271 1 52 . ILE . 6271 1 53 . VAL . 6271 1 54 . GLY . 6271 1 55 . ASN . 6271 1 56 . TYR . 6271 1 57 . PRO . 6271 1 58 . ALA . 6271 1 59 . ALA . 6271 1 60 . TRP . 6271 1 61 . ARG . 6271 1 62 . GLU . 6271 1 63 . HIS . 6271 1 64 . TYR . 6271 1 65 . ASP . 6271 1 66 . ARG . 6271 1 67 . ALA . 6271 1 68 . GLY . 6271 1 69 . TYR . 6271 1 70 . ALA . 6271 1 71 . ARG . 6271 1 72 . VAL . 6271 1 73 . ASP . 6271 1 74 . PRO . 6271 1 75 . THR . 6271 1 76 . VAL . 6271 1 77 . SER . 6271 1 78 . HIS . 6271 1 79 . CYS . 6271 1 80 . THR . 6271 1 81 . GLN . 6271 1 82 . SER . 6271 1 83 . VAL . 6271 1 84 . LEU . 6271 1 85 . PRO . 6271 1 86 . ILE . 6271 1 87 . PHE . 6271 1 88 . TRP . 6271 1 89 . GLU . 6271 1 90 . PRO . 6271 1 91 . SER . 6271 1 92 . ILE . 6271 1 93 . TYR . 6271 1 94 . GLN . 6271 1 95 . THR . 6271 1 96 . ARG . 6271 1 97 . LYS . 6271 1 98 . GLN . 6271 1 99 . HIS . 6271 1 100 . GLU . 6271 1 101 . PHE . 6271 1 102 . PHE . 6271 1 103 . GLU . 6271 1 104 . GLU . 6271 1 105 . ALA . 6271 1 106 . SER . 6271 1 107 . ALA . 6271 1 108 . ALA . 6271 1 109 . GLY . 6271 1 110 . LEU . 6271 1 111 . VAL . 6271 1 112 . TYR . 6271 1 113 . GLY . 6271 1 114 . LEU . 6271 1 115 . THR . 6271 1 116 . MET . 6271 1 117 . PRO . 6271 1 118 . LEU . 6271 1 119 . HIS . 6271 1 120 . GLY . 6271 1 121 . ALA . 6271 1 122 . ARG . 6271 1 123 . GLY . 6271 1 124 . GLU . 6271 1 125 . LEU . 6271 1 126 . GLY . 6271 1 127 . ALA . 6271 1 128 . LEU . 6271 1 129 . SER . 6271 1 130 . LEU . 6271 1 131 . SER . 6271 1 132 . VAL . 6271 1 133 . GLU . 6271 1 134 . ALA . 6271 1 135 . GLU . 6271 1 136 . ASN . 6271 1 137 . ARG . 6271 1 138 . ALA . 6271 1 139 . GLU . 6271 1 140 . ALA . 6271 1 141 . ASN . 6271 1 142 . ARG . 6271 1 143 . PHE . 6271 1 144 . MET . 6271 1 145 . GLU . 6271 1 146 . SER . 6271 1 147 . VAL . 6271 1 148 . LEU . 6271 1 149 . PRO . 6271 1 150 . THR . 6271 1 151 . LEU . 6271 1 152 . TRP . 6271 1 153 . MET . 6271 1 154 . LEU . 6271 1 155 . LYS . 6271 1 156 . ASP . 6271 1 157 . TYR . 6271 1 158 . ALA . 6271 1 159 . LEU . 6271 1 160 . GLN . 6271 1 161 . SER . 6271 1 162 . GLY . 6271 1 163 . ALA . 6271 1 164 . GLY . 6271 1 165 . LEU . 6271 1 166 . ALA . 6271 1 167 . PHE . 6271 1 168 . GLU . 6271 1 169 . HIS . 6271 1 170 . PRO . 6271 1 171 . VAL . 6271 1 172 . SER . 6271 1 173 . LYS . 6271 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 6271 1 . ALA 2 2 6271 1 . LEU 3 3 6271 1 . VAL 4 4 6271 1 . ASP 5 5 6271 1 . GLY 6 6 6271 1 . PHE 7 7 6271 1 . LEU 8 8 6271 1 . GLU 9 9 6271 1 . LEU 10 10 6271 1 . GLU 11 11 6271 1 . ARG 12 12 6271 1 . SER 13 13 6271 1 . SER 14 14 6271 1 . GLY 15 15 6271 1 . LYS 16 16 6271 1 . LEU 17 17 6271 1 . GLU 18 18 6271 1 . TRP 19 19 6271 1 . SER 20 20 6271 1 . ALA 21 21 6271 1 . ILE 22 22 6271 1 . LEU 23 23 6271 1 . GLN 24 24 6271 1 . LYS 25 25 6271 1 . MET 26 26 6271 1 . ALA 27 27 6271 1 . SER 28 28 6271 1 . ASP 29 29 6271 1 . LEU 30 30 6271 1 . GLY 31 31 6271 1 . PHE 32 32 6271 1 . SER 33 33 6271 1 . LYS 34 34 6271 1 . ILE 35 35 6271 1 . LEU 36 36 6271 1 . PHE 37 37 6271 1 . GLY 38 38 6271 1 . LEU 39 39 6271 1 . LEU 40 40 6271 1 . PRO 41 41 6271 1 . LYS 42 42 6271 1 . ASP 43 43 6271 1 . SER 44 44 6271 1 . GLN 45 45 6271 1 . ASP 46 46 6271 1 . TYR 47 47 6271 1 . GLU 48 48 6271 1 . ASN 49 49 6271 1 . ALA 50 50 6271 1 . PHE 51 51 6271 1 . ILE 52 52 6271 1 . VAL 53 53 6271 1 . GLY 54 54 6271 1 . ASN 55 55 6271 1 . TYR 56 56 6271 1 . PRO 57 57 6271 1 . ALA 58 58 6271 1 . ALA 59 59 6271 1 . TRP 60 60 6271 1 . ARG 61 61 6271 1 . GLU 62 62 6271 1 . HIS 63 63 6271 1 . TYR 64 64 6271 1 . ASP 65 65 6271 1 . ARG 66 66 6271 1 . ALA 67 67 6271 1 . GLY 68 68 6271 1 . TYR 69 69 6271 1 . ALA 70 70 6271 1 . ARG 71 71 6271 1 . VAL 72 72 6271 1 . ASP 73 73 6271 1 . PRO 74 74 6271 1 . THR 75 75 6271 1 . VAL 76 76 6271 1 . SER 77 77 6271 1 . HIS 78 78 6271 1 . CYS 79 79 6271 1 . THR 80 80 6271 1 . GLN 81 81 6271 1 . SER 82 82 6271 1 . VAL 83 83 6271 1 . LEU 84 84 6271 1 . PRO 85 85 6271 1 . ILE 86 86 6271 1 . PHE 87 87 6271 1 . TRP 88 88 6271 1 . GLU 89 89 6271 1 . PRO 90 90 6271 1 . SER 91 91 6271 1 . ILE 92 92 6271 1 . TYR 93 93 6271 1 . GLN 94 94 6271 1 . THR 95 95 6271 1 . ARG 96 96 6271 1 . LYS 97 97 6271 1 . GLN 98 98 6271 1 . HIS 99 99 6271 1 . GLU 100 100 6271 1 . PHE 101 101 6271 1 . PHE 102 102 6271 1 . GLU 103 103 6271 1 . GLU 104 104 6271 1 . ALA 105 105 6271 1 . SER 106 106 6271 1 . ALA 107 107 6271 1 . ALA 108 108 6271 1 . GLY 109 109 6271 1 . LEU 110 110 6271 1 . VAL 111 111 6271 1 . TYR 112 112 6271 1 . GLY 113 113 6271 1 . LEU 114 114 6271 1 . THR 115 115 6271 1 . MET 116 116 6271 1 . PRO 117 117 6271 1 . LEU 118 118 6271 1 . HIS 119 119 6271 1 . GLY 120 120 6271 1 . ALA 121 121 6271 1 . ARG 122 122 6271 1 . GLY 123 123 6271 1 . GLU 124 124 6271 1 . LEU 125 125 6271 1 . GLY 126 126 6271 1 . ALA 127 127 6271 1 . LEU 128 128 6271 1 . SER 129 129 6271 1 . LEU 130 130 6271 1 . SER 131 131 6271 1 . VAL 132 132 6271 1 . GLU 133 133 6271 1 . ALA 134 134 6271 1 . GLU 135 135 6271 1 . ASN 136 136 6271 1 . ARG 137 137 6271 1 . ALA 138 138 6271 1 . GLU 139 139 6271 1 . ALA 140 140 6271 1 . ASN 141 141 6271 1 . ARG 142 142 6271 1 . PHE 143 143 6271 1 . MET 144 144 6271 1 . GLU 145 145 6271 1 . SER 146 146 6271 1 . VAL 147 147 6271 1 . LEU 148 148 6271 1 . PRO 149 149 6271 1 . THR 150 150 6271 1 . LEU 151 151 6271 1 . TRP 152 152 6271 1 . MET 153 153 6271 1 . LEU 154 154 6271 1 . LYS 155 155 6271 1 . ASP 156 156 6271 1 . TYR 157 157 6271 1 . ALA 158 158 6271 1 . LEU 159 159 6271 1 . GLN 160 160 6271 1 . SER 161 161 6271 1 . GLY 162 162 6271 1 . ALA 163 163 6271 1 . GLY 164 164 6271 1 . LEU 165 165 6271 1 . ALA 166 166 6271 1 . PHE 167 167 6271 1 . GLU 168 168 6271 1 . HIS 169 169 6271 1 . PRO 170 170 6271 1 . VAL 171 171 6271 1 . SER 172 172 6271 1 . LYS 173 173 6271 1 stop_ save_ save_OHN _Entity.Sf_category entity _Entity.Sf_framecode OHN _Entity.Entry_ID 6271 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name OHN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID OHN _Entity.Nonpolymer_comp_label $chem_comp_OHN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . OHN . 6271 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6271 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $LasR-LBD . 287 organism . 'Pseudomonas aeruginosa' 'Pseudomonas aeruginosa' . . Bacteria . Pseudomonas aeruginosa . . . . . . . . . . . . . . . . . . . . . 6271 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 6271 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $LasR-LBD . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 6271 1 2 2 $OHN . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6271 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_OHN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_OHN _Chem_comp.Entry_ID 6271 _Chem_comp.ID OHN _Chem_comp.Provenance . _Chem_comp.Name 'N-3-OXO-DODECANOYL-L-HOMOSERINE LACTONE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code OHN _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date 2007-03-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code OHN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C16 H27 N O4' _Chem_comp.Formula_weight 297.390 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 16 14:27:51 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O SMILES 'OpenEye OEToolkits' 1.5.0 6271 OHN CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O SMILES_CANONICAL CACTVS 3.341 6271 OHN CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6271 OHN CCCCCCCCCC(=O)CC(=O)N[CH]1CCOC1=O SMILES CACTVS 3.341 6271 OHN InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1 InChI InChI 1.03 6271 OHN O=C1OCCC1NC(=O)CC(=O)CCCCCCCCC SMILES ACDLabs 10.04 6271 OHN PHSRRHGYXQCRPU-AWEZNQCLSA-N InChIKey InChI 1.03 6271 OHN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 3-oxo-N-[(3S)-2-oxooxolan-3-yl]dodecanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6271 OHN 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]dodecanamide 'SYSTEMATIC NAME' ACDLabs 10.04 6271 OHN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C21 . C21 . . C . . N 0 . . . . no no . . . . 28.316 . 19.063 . 77.652 . 1.268 -3.531 -9.917 1 . 6271 OHN C20 . C20 . . C . . N 0 . . . . no no . . . . 27.312 . 19.933 . 76.888 . 0.190 -4.215 -9.091 2 . 6271 OHN C19 . C19 . . C . . N 0 . . . . no no . . . . 26.399 . 19.052 . 76.036 . 0.305 -3.847 -7.612 3 . 6271 OHN C18 . C18 . . C . . N 0 . . . . no no . . . . 25.305 . 19.850 . 75.325 . -0.700 -4.583 -6.720 4 . 6271 OHN C17 . C17 . . C . . N 0 . . . . no no . . . . 24.113 . 20.065 . 76.244 . -0.672 -4.212 -5.234 5 . 6271 OHN C16 . C16 . . C . . N 0 . . . . no no . . . . 23.381 . 18.755 . 76.511 . -1.682 -4.996 -4.393 6 . 6271 OHN C15 . C15 . . C . . N 0 . . . . no no . . . . 22.384 . 18.934 . 77.643 . -1.608 -4.591 -2.918 7 . 6271 OHN C14 . C14 . . C . . N 0 . . . . no no . . . . 21.910 . 17.570 . 78.135 . -2.580 -5.371 -2.024 8 . 6271 OHN C13 . C13 . . C . . N 0 . . . . no no . . . . 23.043 . 16.837 . 78.847 . -2.590 -4.932 -0.560 9 . 6271 OHN C11 . C11 . . C . . N 0 . . . . no no . . . . 22.528 . 15.724 . 79.762 . -3.527 -5.754 0.308 10 . 6271 OHN O12 . O12 . . O . . N 0 . . . . no no . . . . 21.330 . 15.448 . 79.830 . -4.189 -6.690 -0.139 11 . 6271 OHN C10 . C10 . . C . . N 0 . . . . no no . . . . 23.563 . 14.956 . 80.595 . -3.606 -5.375 1.769 12 . 6271 OHN C8 . C8 . . C . . N 0 . . . . no no . . . . 22.908 . 13.701 . 81.181 . -3.933 -6.533 2.684 13 . 6271 OHN O9 . O9 . . O . . N 0 . . . . no no . . . . 22.782 . 12.678 . 80.517 . -3.581 -7.685 2.444 14 . 6271 OHN N7 . N7 . . N . . N 0 . . . . no no . . . . 22.500 . 13.817 . 82.437 . -4.643 -6.126 3.802 15 . 6271 OHN C1 . C1 . . C . . N 0 . . . . no no . . . . 21.856 . 12.720 . 83.157 . -5.060 -7.024 4.835 16 . 6271 OHN C5 . C5 . . C . . N 0 . . . . no no . . . . 22.417 . 12.612 . 84.569 . -4.112 -7.061 6.011 17 . 6271 OHN C4 . C4 . . C . . N 0 . . . . no no . . . . 21.209 . 12.035 . 85.304 . -5.036 -7.400 7.153 18 . 6271 OHN C2 . C2 . . C . . N 0 . . . . no no . . . . 20.403 . 13.049 . 83.438 . -6.330 -6.530 5.475 19 . 6271 OHN O6 . O6 . . O . . N 0 . . . . no no . . . . 19.679 . 13.688 . 82.679 . -7.284 -6.031 4.899 20 . 6271 OHN OAP . OAP . . O . . N 0 . . . . no no . . . . 20.010 . 12.548 . 84.638 . -6.278 -6.768 6.823 21 . 6271 OHN H211 . H211 . . H . . N 0 . . . . no no . . . . 29.184 . 18.855 . 77.010 . 2.267 -3.825 -9.582 22 . 6271 OHN H212 . H212 . . H . . N 0 . . . . no no . . . . 28.648 . 19.594 . 78.556 . 1.186 -2.442 -9.841 23 . 6271 OHN H213 . H213 . . H . . N 0 . . . . no no . . . . 27.836 . 18.115 . 77.938 . 1.169 -3.806 -10.972 24 . 6271 OHN H201 . H201 . . H . . N 0 . . . . no no . . . . 26.702 . 20.501 . 77.606 . 0.279 -5.301 -9.212 25 . 6271 OHN H202 . H202 . . H . . N 0 . . . . no no . . . . 27.860 . 20.626 . 76.233 . -0.789 -3.923 -9.482 26 . 6271 OHN H191 . H191 . . H . . N 0 . . . . no no . . . . 27.013 . 18.549 . 75.274 . 0.198 -2.763 -7.488 27 . 6271 OHN H192 . H192 . . H . . N 0 . . . . no no . . . . 25.906 . 18.334 . 76.708 . 1.315 -4.096 -7.260 28 . 6271 OHN H181 . H181 . . H . . N 0 . . . . no no . . . . 25.710 . 20.828 . 75.027 . -0.522 -5.661 -6.818 29 . 6271 OHN H182 . H182 . . H . . N 0 . . . . no no . . . . 24.973 . 19.286 . 74.441 . -1.712 -4.403 -7.104 30 . 6271 OHN H171 . H171 . . H . . N 0 . . . . no no . . . . 24.469 . 20.476 . 77.200 . -0.891 -3.139 -5.151 31 . 6271 OHN H172 . H172 . . H . . N 0 . . . . no no . . . . 23.416 . 20.762 . 75.755 . 0.336 -4.351 -4.829 32 . 6271 OHN H161 . H161 . . H . . N 0 . . . . no no . . . . 22.845 . 18.447 . 75.601 . -2.695 -4.816 -4.771 33 . 6271 OHN H162 . H162 . . H . . N 0 . . . . no no . . . . 24.113 . 17.985 . 76.795 . -1.481 -6.067 -4.491 34 . 6271 OHN H151 . H151 . . H . . N 0 . . . . no no . . . . 22.866 . 19.473 . 78.472 . -0.581 -4.706 -2.553 35 . 6271 OHN H152 . H152 . . H . . N 0 . . . . no no . . . . 21.520 . 19.509 . 77.279 . -1.852 -3.525 -2.831 36 . 6271 OHN H141 . H141 . . H . . N 0 . . . . no no . . . . 21.074 . 17.710 . 78.836 . -3.590 -5.273 -2.441 37 . 6271 OHN H142 . H142 . . H . . N 0 . . . . no no . . . . 21.586 . 16.972 . 77.271 . -2.328 -6.438 -2.069 38 . 6271 OHN H131 . H131 . . H . . N 0 . . . . no no . . . . 23.702 . 16.390 . 78.088 . -1.585 -5.046 -0.138 39 . 6271 OHN H132 . H132 . . H . . N 0 . . . . no no . . . . 23.579 . 17.567 . 79.471 . -2.858 -3.874 -0.479 40 . 6271 OHN H101 . H101 . . H . . N 0 . . . . no no . . . . 24.409 . 14.665 . 79.954 . -2.638 -4.958 2.071 41 . 6271 OHN H102 . H102 . . H . . N 0 . . . . no no . . . . 23.929 . 15.597 . 81.411 . -4.350 -4.578 1.882 42 . 6271 OHN H7 . H7 . . H . . N 0 . . . . no no . . . . 22.638 . 14.687 . 82.909 . -4.879 -5.142 3.893 43 . 6271 OHN H1 . H1 . . H . . N 0 . . . . no no . . . . 22.006 . 11.824 . 82.537 . -5.232 -8.016 4.409 44 . 6271 OHN H5C1 . H5C1 . . H . . N 0 . . . . no no . . . . 23.298 . 11.956 . 84.625 . -3.663 -6.074 6.178 45 . 6271 OHN H5C2 . H5C2 . . H . . N 0 . . . . no no . . . . 22.793 . 13.559 . 84.984 . -3.297 -7.780 5.890 46 . 6271 OHN H4C1 . H4C1 . . H . . N 0 . . . . no no . . . . 21.227 . 10.936 . 85.261 . -5.207 -8.477 7.245 47 . 6271 OHN H4C2 . H4C2 . . H . . N 0 . . . . no no . . . . 21.221 . 12.329 . 86.364 . -4.667 -7.013 8.107 48 . 6271 OHN stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C21 C20 no N 1 . 6271 OHN 2 . SING C20 C19 no N 2 . 6271 OHN 3 . SING C19 C18 no N 3 . 6271 OHN 4 . SING C18 C17 no N 4 . 6271 OHN 5 . SING C17 C16 no N 5 . 6271 OHN 6 . SING C16 C15 no N 6 . 6271 OHN 7 . SING C15 C14 no N 7 . 6271 OHN 8 . SING C14 C13 no N 8 . 6271 OHN 9 . SING C13 C11 no N 9 . 6271 OHN 10 . DOUB C11 O12 no N 10 . 6271 OHN 11 . SING C11 C10 no N 11 . 6271 OHN 12 . SING C10 C8 no N 12 . 6271 OHN 13 . DOUB C8 O9 no N 13 . 6271 OHN 14 . SING C8 N7 no N 14 . 6271 OHN 15 . SING N7 C1 no N 15 . 6271 OHN 16 . SING C1 C5 no N 16 . 6271 OHN 17 . SING C5 C4 no N 17 . 6271 OHN 18 . SING C1 C2 no N 18 . 6271 OHN 19 . DOUB C2 O6 no N 19 . 6271 OHN 20 . SING C4 OAP no N 20 . 6271 OHN 21 . SING C2 OAP no N 21 . 6271 OHN 22 . SING C21 H211 no N 22 . 6271 OHN 23 . SING C21 H212 no N 23 . 6271 OHN 24 . SING C21 H213 no N 24 . 6271 OHN 25 . SING C20 H201 no N 25 . 6271 OHN 26 . SING C20 H202 no N 26 . 6271 OHN 27 . SING C19 H191 no N 27 . 6271 OHN 28 . SING C19 H192 no N 28 . 6271 OHN 29 . SING C18 H181 no N 29 . 6271 OHN 30 . SING C18 H182 no N 30 . 6271 OHN 31 . SING C17 H171 no N 31 . 6271 OHN 32 . SING C17 H172 no N 32 . 6271 OHN 33 . SING C16 H161 no N 33 . 6271 OHN 34 . SING C16 H162 no N 34 . 6271 OHN 35 . SING C15 H151 no N 35 . 6271 OHN 36 . SING C15 H152 no N 36 . 6271 OHN 37 . SING C14 H141 no N 37 . 6271 OHN 38 . SING C14 H142 no N 38 . 6271 OHN 39 . SING C13 H131 no N 39 . 6271 OHN 40 . SING C13 H132 no N 40 . 6271 OHN 41 . SING C10 H101 no N 41 . 6271 OHN 42 . SING C10 H102 no N 42 . 6271 OHN 43 . SING N7 H7 no N 43 . 6271 OHN 44 . SING C1 H1 no N 44 . 6271 OHN 45 . SING C5 H5C1 no N 45 . 6271 OHN 46 . SING C5 H5C2 no N 46 . 6271 OHN 47 . SING C4 H4C1 no N 47 . 6271 OHN 48 . SING C4 H4C2 no N 48 . 6271 OHN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6271 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'LasR Ligand binding domain' '[U-2H; U-13C; U-15N]' . . 1 $LasR-LBD . . 1.5 . . mM . . . . 6271 1 2 '3-oxododecanoic acid homoserine lactone' . . . 2 $OHN . . 1.8 . . mM . . . . 6271 1 3 'sodium phosphate' . . . . . . . 40 . . mM . . . . 6271 1 4 'sodium chloride' . . . . . . . 0.15 . . M . . . . 6271 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6271 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.14 0.01 M 6271 1 pH 6.4 0.1 pH 6271 1 temperature 303 0.1 K 6271 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 6271 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 6271 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 unknown unknown . 0 'spectrometer information not available' . . 6271 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 6271 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 . . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 6271 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6271 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP 'methyl protons' . . . . ppm 0.0 external indirect 0.251449530 . . . 1 $citation . . 1 $citation 6271 1 H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1 . . . 1 $citation . . 1 $citation 6271 1 N 15 TSP 'methyl protons' . . . . ppm 0.0 external indirect 0.101329118 . . . 1 $citation . . 1 $citation 6271 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6271 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 . 6271 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 MET N N 15 119.100 0.05 . 1 . . . . . . . . 6271 1 2 . 1 1 1 1 MET H H 1 8.343 0.02 . 1 . . . . . . . . 6271 1 3 . 1 1 1 1 MET CA C 13 55.280 0.15 . 1 . . . . . . . . 6271 1 4 . 1 1 1 1 MET CB C 13 32.610 0.15 . 1 . . . . . . . . 6271 1 5 . 1 1 1 1 MET C C 13 175.610 0.15 . 1 . . . . . . . . 6271 1 6 . 1 1 2 2 ALA N N 15 127.787 0.05 . 1 . . . . . . . . 6271 1 7 . 1 1 2 2 ALA H H 1 8.535 0.02 . 1 . . . . . . . . 6271 1 8 . 1 1 2 2 ALA CA C 13 53.620 0.15 . 1 . . . . . . . . 6271 1 9 . 1 1 2 2 ALA CB C 13 18.210 0.15 . 1 . . . . . . . . 6271 1 10 . 1 1 2 2 ALA C C 13 178.930 0.15 . 1 . . . . . . . . 6271 1 11 . 1 1 3 3 LEU N N 15 119.298 0.05 . 1 . . . . . . . . 6271 1 12 . 1 1 3 3 LEU H H 1 8.179 0.02 . 1 . . . . . . . . 6271 1 13 . 1 1 3 3 LEU CA C 13 56.840 0.15 . 1 . . . . . . . . 6271 1 14 . 1 1 3 3 LEU CB C 13 42.150 0.15 . 1 . . . . . . . . 6271 1 15 . 1 1 3 3 LEU C C 13 177.720 0.15 . 1 . . . . . . . . 6271 1 16 . 1 1 4 4 VAL N N 15 113.699 0.05 . 1 . . . . . . . . 6271 1 17 . 1 1 4 4 VAL H H 1 7.111 0.02 . 1 . . . . . . . . 6271 1 18 . 1 1 4 4 VAL CA C 13 63.020 0.15 . 1 . . . . . . . . 6271 1 19 . 1 1 4 4 VAL CB C 13 31.630 0.15 . 1 . . . . . . . . 6271 1 20 . 1 1 4 4 VAL C C 13 176.680 0.15 . 1 . . . . . . . . 6271 1 21 . 1 1 5 5 ASP N N 15 121.375 0.05 . 1 . . . . . . . . 6271 1 22 . 1 1 5 5 ASP H H 1 7.759 0.02 . 1 . . . . . . . . 6271 1 23 . 1 1 5 5 ASP CA C 13 56.750 0.15 . 1 . . . . . . . . 6271 1 24 . 1 1 5 5 ASP CB C 13 40.270 0.15 . 1 . . . . . . . . 6271 1 25 . 1 1 5 5 ASP C C 13 178.450 0.15 . 1 . . . . . . . . 6271 1 26 . 1 1 6 6 GLY N N 15 107.005 0.05 . 1 . . . . . . . . 6271 1 27 . 1 1 6 6 GLY H H 1 7.832 0.02 . 1 . . . . . . . . 6271 1 28 . 1 1 6 6 GLY CA C 13 46.350 0.15 . 1 . . . . . . . . 6271 1 29 . 1 1 6 6 GLY C C 13 175.340 0.15 . 1 . . . . . . . . 6271 1 30 . 1 1 7 7 PHE N N 15 119.233 0.05 . 1 . . . . . . . . 6271 1 31 . 1 1 7 7 PHE H H 1 7.390 0.02 . 1 . . . . . . . . 6271 1 32 . 1 1 7 7 PHE CA C 13 58.220 0.15 . 1 . . . . . . . . 6271 1 33 . 1 1 7 7 PHE CB C 13 36.890 0.15 . 1 . . . . . . . . 6271 1 34 . 1 1 7 7 PHE C C 13 177.490 0.15 . 1 . . . . . . . . 6271 1 35 . 1 1 8 8 LEU N N 15 119.031 0.05 . 1 . . . . . . . . 6271 1 36 . 1 1 8 8 LEU H H 1 7.557 0.02 . 1 . . . . . . . . 6271 1 37 . 1 1 8 8 LEU CA C 13 57.300 0.15 . 1 . . . . . . . . 6271 1 38 . 1 1 8 8 LEU CB C 13 40.600 0.15 . 1 . . . . . . . . 6271 1 39 . 1 1 8 8 LEU C C 13 178.560 0.15 . 1 . . . . . . . . 6271 1 40 . 1 1 9 9 GLU N N 15 117.919 0.05 . 1 . . . . . . . . 6271 1 41 . 1 1 9 9 GLU H H 1 7.670 0.02 . 1 . . . . . . . . 6271 1 42 . 1 1 9 9 GLU CA C 13 58.960 0.15 . 1 . . . . . . . . 6271 1 43 . 1 1 9 9 GLU CB C 13 28.910 0.15 . 1 . . . . . . . . 6271 1 44 . 1 1 9 9 GLU C C 13 179.280 0.15 . 1 . . . . . . . . 6271 1 45 . 1 1 10 10 LEU N N 15 118.036 0.05 . 1 . . . . . . . . 6271 1 46 . 1 1 10 10 LEU H H 1 7.583 0.02 . 1 . . . . . . . . 6271 1 47 . 1 1 10 10 LEU CA C 13 58.040 0.15 . 1 . . . . . . . . 6271 1 48 . 1 1 10 10 LEU CB C 13 40.980 0.15 . 1 . . . . . . . . 6271 1 49 . 1 1 10 10 LEU C C 13 179.010 0.15 . 1 . . . . . . . . 6271 1 50 . 1 1 11 11 GLU N N 15 117.309 0.05 . 1 . . . . . . . . 6271 1 51 . 1 1 11 11 GLU H H 1 7.793 0.02 . 1 . . . . . . . . 6271 1 52 . 1 1 11 11 GLU CA C 13 58.500 0.15 . 1 . . . . . . . . 6271 1 53 . 1 1 11 11 GLU CB C 13 29.870 0.15 . 1 . . . . . . . . 6271 1 54 . 1 1 11 11 GLU C C 13 177.460 0.15 . 1 . . . . . . . . 6271 1 55 . 1 1 12 12 ARG N N 15 116.688 0.05 . 1 . . . . . . . . 6271 1 56 . 1 1 12 12 ARG H H 1 7.581 0.02 . 1 . . . . . . . . 6271 1 57 . 1 1 12 12 ARG CA C 13 56.070 0.15 . 1 . . . . . . . . 6271 1 58 . 1 1 12 12 ARG CB C 13 30.090 0.15 . 1 . . . . . . . . 6271 1 59 . 1 1 12 12 ARG C C 13 176.020 0.15 . 1 . . . . . . . . 6271 1 60 . 1 1 13 13 SER N N 15 116.656 0.05 . 1 . . . . . . . . 6271 1 61 . 1 1 13 13 SER H H 1 7.368 0.02 . 1 . . . . . . . . 6271 1 62 . 1 1 13 13 SER CA C 13 60.060 0.15 . 1 . . . . . . . . 6271 1 63 . 1 1 13 13 SER CB C 13 64.530 0.15 . 1 . . . . . . . . 6271 1 64 . 1 1 13 13 SER C C 13 174.350 0.15 . 1 . . . . . . . . 6271 1 65 . 1 1 14 14 SER CA C 13 58.550 0.15 . 1 . . . . . . . . 6271 1 66 . 1 1 14 14 SER CB C 13 63.760 0.15 . 1 . . . . . . . . 6271 1 67 . 1 1 14 14 SER C C 13 174.070 0.15 . 1 . . . . . . . . 6271 1 68 . 1 1 15 15 GLY N N 15 108.591 0.05 . 1 . . . . . . . . 6271 1 69 . 1 1 15 15 GLY H H 1 7.523 0.02 . 1 . . . . . . . . 6271 1 70 . 1 1 15 15 GLY CA C 13 44.500 0.15 . 1 . . . . . . . . 6271 1 71 . 1 1 15 15 GLY C C 13 172.470 0.15 . 1 . . . . . . . . 6271 1 72 . 1 1 16 16 LYS N N 15 120.690 0.05 . 1 . . . . . . . . 6271 1 73 . 1 1 16 16 LYS H H 1 8.676 0.02 . 1 . . . . . . . . 6271 1 74 . 1 1 16 16 LYS CA C 13 60.250 0.15 . 1 . . . . . . . . 6271 1 75 . 1 1 16 16 LYS CB C 13 32.620 0.15 . 1 . . . . . . . . 6271 1 76 . 1 1 16 16 LYS C C 13 177.880 0.15 . 1 . . . . . . . . 6271 1 77 . 1 1 17 17 LEU N N 15 121.240 0.05 . 1 . . . . . . . . 6271 1 78 . 1 1 17 17 LEU H H 1 8.481 0.02 . 1 . . . . . . . . 6271 1 79 . 1 1 17 17 LEU CA C 13 58.400 0.15 . 1 . . . . . . . . 6271 1 80 . 1 1 17 17 LEU CB C 13 40.200 0.15 . 1 . . . . . . . . 6271 1 81 . 1 1 17 17 LEU C C 13 179.680 0.15 . 1 . . . . . . . . 6271 1 82 . 1 1 18 18 GLU N N 15 122.333 0.05 . 1 . . . . . . . . 6271 1 83 . 1 1 18 18 GLU H H 1 8.476 0.02 . 1 . . . . . . . . 6271 1 84 . 1 1 18 18 GLU CA C 13 59.600 0.15 . 1 . . . . . . . . 6271 1 85 . 1 1 18 18 GLU CB C 13 29.310 0.15 . 1 . . . . . . . . 6271 1 86 . 1 1 18 18 GLU C C 13 177.820 0.15 . 1 . . . . . . . . 6271 1 87 . 1 1 19 19 TRP N N 15 121.170 0.05 . 1 . . . . . . . . 6271 1 88 . 1 1 19 19 TRP H H 1 8.438 0.02 . 1 . . . . . . . . 6271 1 89 . 1 1 19 19 TRP CA C 13 62.450 0.15 . 1 . . . . . . . . 6271 1 90 . 1 1 19 19 TRP CB C 13 29.590 0.15 . 1 . . . . . . . . 6271 1 91 . 1 1 19 19 TRP C C 13 177.050 0.15 . 1 . . . . . . . . 6271 1 92 . 1 1 20 20 SER N N 15 111.224 0.05 . 1 . . . . . . . . 6271 1 93 . 1 1 20 20 SER H H 1 8.348 0.02 . 1 . . . . . . . . 6271 1 94 . 1 1 20 20 SER CA C 13 61.070 0.15 . 1 . . . . . . . . 6271 1 95 . 1 1 20 20 SER CB C 13 62.980 0.15 . 1 . . . . . . . . 6271 1 96 . 1 1 20 20 SER C C 13 176.400 0.15 . 1 . . . . . . . . 6271 1 97 . 1 1 21 21 ALA N N 15 123.950 0.05 . 1 . . . . . . . . 6271 1 98 . 1 1 21 21 ALA H H 1 7.619 0.02 . 1 . . . . . . . . 6271 1 99 . 1 1 21 21 ALA CA C 13 54.900 0.15 . 1 . . . . . . . . 6271 1 100 . 1 1 21 21 ALA CB C 13 17.440 0.15 . 1 . . . . . . . . 6271 1 101 . 1 1 21 21 ALA C C 13 180.770 0.15 . 1 . . . . . . . . 6271 1 102 . 1 1 22 22 ILE N N 15 121.790 0.05 . 1 . . . . . . . . 6271 1 103 . 1 1 22 22 ILE H H 1 7.925 0.02 . 1 . . . . . . . . 6271 1 104 . 1 1 22 22 ILE CA C 13 64.300 0.15 . 1 . . . . . . . . 6271 1 105 . 1 1 22 22 ILE CB C 13 37.080 0.15 . 1 . . . . . . . . 6271 1 106 . 1 1 22 22 ILE C C 13 177.730 0.15 . 1 . . . . . . . . 6271 1 107 . 1 1 23 23 LEU N N 15 121.551 0.05 . 1 . . . . . . . . 6271 1 108 . 1 1 23 23 LEU H H 1 7.873 0.02 . 1 . . . . . . . . 6271 1 109 . 1 1 23 23 LEU CA C 13 57.940 0.15 . 1 . . . . . . . . 6271 1 110 . 1 1 23 23 LEU CB C 13 40.190 0.15 . 1 . . . . . . . . 6271 1 111 . 1 1 23 23 LEU C C 13 178.030 0.15 . 1 . . . . . . . . 6271 1 112 . 1 1 24 24 GLN N N 15 115.064 0.05 . 1 . . . . . . . . 6271 1 113 . 1 1 24 24 GLN H H 1 7.872 0.02 . 1 . . . . . . . . 6271 1 114 . 1 1 24 24 GLN CA C 13 59.360 0.15 . 1 . . . . . . . . 6271 1 115 . 1 1 24 24 GLN CB C 13 28.710 0.15 . 1 . . . . . . . . 6271 1 116 . 1 1 24 24 GLN C C 13 178.050 0.15 . 1 . . . . . . . . 6271 1 117 . 1 1 25 25 LYS N N 15 122.409 0.05 . 1 . . . . . . . . 6271 1 118 . 1 1 25 25 LYS H H 1 7.794 0.02 . 1 . . . . . . . . 6271 1 119 . 1 1 25 25 LYS CA C 13 58.870 0.15 . 1 . . . . . . . . 6271 1 120 . 1 1 25 25 LYS CB C 13 31.350 0.15 . 1 . . . . . . . . 6271 1 121 . 1 1 25 25 LYS C C 13 177.540 0.15 . 1 . . . . . . . . 6271 1 122 . 1 1 26 26 MET N N 15 118.600 0.05 . 1 . . . . . . . . 6271 1 123 . 1 1 26 26 MET H H 1 8.343 0.02 . 1 . . . . . . . . 6271 1 124 . 1 1 26 26 MET CA C 13 59.510 0.15 . 1 . . . . . . . . 6271 1 125 . 1 1 26 26 MET CB C 13 32.590 0.15 . 1 . . . . . . . . 6271 1 126 . 1 1 26 26 MET C C 13 178.860 0.15 . 1 . . . . . . . . 6271 1 127 . 1 1 27 27 ALA N N 15 119.186 0.05 . 1 . . . . . . . . 6271 1 128 . 1 1 27 27 ALA H H 1 7.852 0.02 . 1 . . . . . . . . 6271 1 129 . 1 1 27 27 ALA CA C 13 55.280 0.15 . 1 . . . . . . . . 6271 1 130 . 1 1 27 27 ALA CB C 13 18.210 0.15 . 1 . . . . . . . . 6271 1 131 . 1 1 27 27 ALA C C 13 179.070 0.15 . 1 . . . . . . . . 6271 1 132 . 1 1 28 28 SER N N 15 114.823 0.05 . 1 . . . . . . . . 6271 1 133 . 1 1 28 28 SER H H 1 8.211 0.02 . 1 . . . . . . . . 6271 1 134 . 1 1 28 28 SER CA C 13 61.170 0.15 . 1 . . . . . . . . 6271 1 135 . 1 1 28 28 SER CB C 13 62.370 0.15 . 1 . . . . . . . . 6271 1 136 . 1 1 28 28 SER C C 13 179.180 0.15 . 1 . . . . . . . . 6271 1 137 . 1 1 29 29 ASP N N 15 125.147 0.05 . 1 . . . . . . . . 6271 1 138 . 1 1 29 29 ASP H H 1 9.001 0.02 . 1 . . . . . . . . 6271 1 139 . 1 1 29 29 ASP CA C 13 57.020 0.15 . 1 . . . . . . . . 6271 1 140 . 1 1 29 29 ASP CB C 13 39.420 0.15 . 1 . . . . . . . . 6271 1 141 . 1 1 29 29 ASP C C 13 178.450 0.15 . 1 . . . . . . . . 6271 1 142 . 1 1 30 30 LEU N N 15 118.458 0.05 . 1 . . . . . . . . 6271 1 143 . 1 1 30 30 LEU H H 1 7.501 0.02 . 1 . . . . . . . . 6271 1 144 . 1 1 30 30 LEU CA C 13 55.920 0.15 . 1 . . . . . . . . 6271 1 145 . 1 1 30 30 LEU CB C 13 42.920 0.15 . 1 . . . . . . . . 6271 1 146 . 1 1 30 30 LEU C C 13 176.590 0.15 . 1 . . . . . . . . 6271 1 147 . 1 1 31 31 GLY N N 15 102.862 0.05 . 1 . . . . . . . . 6271 1 148 . 1 1 31 31 GLY H H 1 7.581 0.02 . 1 . . . . . . . . 6271 1 149 . 1 1 31 31 GLY CA C 13 44.510 0.15 . 1 . . . . . . . . 6271 1 150 . 1 1 31 31 GLY C C 13 174.460 0.15 . 1 . . . . . . . . 6271 1 151 . 1 1 32 32 PHE N N 15 119.256 0.05 . 1 . . . . . . . . 6271 1 152 . 1 1 32 32 PHE H H 1 8.012 0.02 . 1 . . . . . . . . 6271 1 153 . 1 1 32 32 PHE CA C 13 59.230 0.15 . 1 . . . . . . . . 6271 1 154 . 1 1 32 32 PHE CB C 13 39.040 0.15 . 1 . . . . . . . . 6271 1 155 . 1 1 32 32 PHE C C 13 174.360 0.15 . 1 . . . . . . . . 6271 1 156 . 1 1 33 33 SER N N 15 116.121 0.05 . 1 . . . . . . . . 6271 1 157 . 1 1 33 33 SER H H 1 8.640 0.02 . 1 . . . . . . . . 6271 1 158 . 1 1 33 33 SER CA C 13 59.230 0.15 . 1 . . . . . . . . 6271 1 159 . 1 1 33 33 SER CB C 13 63.220 0.15 . 1 . . . . . . . . 6271 1 160 . 1 1 33 33 SER C C 13 174.720 0.15 . 1 . . . . . . . . 6271 1 161 . 1 1 34 34 LYS N N 15 118.413 0.05 . 1 . . . . . . . . 6271 1 162 . 1 1 34 34 LYS H H 1 7.690 0.02 . 1 . . . . . . . . 6271 1 163 . 1 1 34 34 LYS CA C 13 53.530 0.15 . 1 . . . . . . . . 6271 1 164 . 1 1 34 34 LYS CB C 13 35.930 0.15 . 1 . . . . . . . . 6271 1 165 . 1 1 34 34 LYS C C 13 174.510 0.15 . 1 . . . . . . . . 6271 1 166 . 1 1 35 35 ILE N N 15 117.922 0.05 . 1 . . . . . . . . 6271 1 167 . 1 1 35 35 ILE H H 1 9.234 0.02 . 1 . . . . . . . . 6271 1 168 . 1 1 35 35 ILE CA C 13 57.760 0.15 . 1 . . . . . . . . 6271 1 169 . 1 1 35 35 ILE CB C 13 40.780 0.15 . 1 . . . . . . . . 6271 1 170 . 1 1 35 35 ILE C C 13 171.830 0.15 . 1 . . . . . . . . 6271 1 171 . 1 1 36 36 LEU N N 15 125.683 0.05 . 1 . . . . . . . . 6271 1 172 . 1 1 36 36 LEU H H 1 8.631 0.02 . 1 . . . . . . . . 6271 1 173 . 1 1 36 36 LEU CA C 13 54.720 0.15 . 1 . . . . . . . . 6271 1 174 . 1 1 36 36 LEU CB C 13 43.130 0.15 . 1 . . . . . . . . 6271 1 175 . 1 1 36 36 LEU C C 13 173.120 0.15 . 1 . . . . . . . . 6271 1 176 . 1 1 37 37 PHE N N 15 129.217 0.05 . 1 . . . . . . . . 6271 1 177 . 1 1 37 37 PHE H H 1 8.821 0.02 . 1 . . . . . . . . 6271 1 178 . 1 1 37 37 PHE CA C 13 56.200 0.15 . 1 . . . . . . . . 6271 1 179 . 1 1 37 37 PHE CB C 13 41.370 0.15 . 1 . . . . . . . . 6271 1 180 . 1 1 37 37 PHE C C 13 172.750 0.15 . 1 . . . . . . . . 6271 1 181 . 1 1 38 38 GLY N N 15 115.064 0.05 . 1 . . . . . . . . 6271 1 182 . 1 1 38 38 GLY H H 1 8.590 0.02 . 1 . . . . . . . . 6271 1 183 . 1 1 38 38 GLY CA C 13 43.780 0.15 . 1 . . . . . . . . 6271 1 184 . 1 1 38 38 GLY C C 13 171.400 0.15 . 1 . . . . . . . . 6271 1 185 . 1 1 39 39 LEU N N 15 124.141 0.05 . 1 . . . . . . . . 6271 1 186 . 1 1 39 39 LEU H H 1 9.243 0.02 . 1 . . . . . . . . 6271 1 187 . 1 1 39 39 LEU CA C 13 54.540 0.15 . 1 . . . . . . . . 6271 1 188 . 1 1 39 39 LEU CB C 13 48.380 0.15 . 1 . . . . . . . . 6271 1 189 . 1 1 39 39 LEU C C 13 173.680 0.15 . 1 . . . . . . . . 6271 1 190 . 1 1 40 40 LEU N N 15 127.576 0.05 . 1 . . . . . . . . 6271 1 191 . 1 1 40 40 LEU H H 1 9.432 0.02 . 1 . . . . . . . . 6271 1 192 . 1 1 40 40 LEU CA C 13 51.590 0.15 . 1 . . . . . . . . 6271 1 193 . 1 1 40 40 LEU CB C 13 44.490 0.15 . 1 . . . . . . . . 6271 1 194 . 1 1 40 40 LEU C C 13 174.140 0.15 . 1 . . . . . . . . 6271 1 195 . 1 1 41 41 PRO CA C 13 61.450 0.15 . 1 . . . . . . . . 6271 1 196 . 1 1 41 41 PRO CB C 13 31.150 0.15 . 1 . . . . . . . . 6271 1 197 . 1 1 41 41 PRO C C 13 175.030 0.15 . 1 . . . . . . . . 6271 1 198 . 1 1 42 42 LYS N N 15 118.220 0.05 . 1 . . . . . . . . 6271 1 199 . 1 1 42 42 LYS H H 1 7.848 0.02 . 1 . . . . . . . . 6271 1 200 . 1 1 42 42 LYS CA C 13 56.840 0.15 . 1 . . . . . . . . 6271 1 201 . 1 1 42 42 LYS CB C 13 32.120 0.15 . 1 . . . . . . . . 6271 1 202 . 1 1 42 42 LYS C C 13 175.880 0.15 . 1 . . . . . . . . 6271 1 203 . 1 1 43 43 ASP N N 15 118.869 0.05 . 1 . . . . . . . . 6271 1 204 . 1 1 43 43 ASP H H 1 8.406 0.02 . 1 . . . . . . . . 6271 1 205 . 1 1 43 43 ASP CA C 13 55.830 0.15 . 1 . . . . . . . . 6271 1 206 . 1 1 43 43 ASP CB C 13 39.030 0.15 . 1 . . . . . . . . 6271 1 207 . 1 1 43 43 ASP C C 13 174.600 0.15 . 1 . . . . . . . . 6271 1 208 . 1 1 44 44 SER N N 15 113.589 0.05 . 1 . . . . . . . . 6271 1 209 . 1 1 44 44 SER H H 1 7.460 0.02 . 1 . . . . . . . . 6271 1 210 . 1 1 44 44 SER CA C 13 57.400 0.15 . 1 . . . . . . . . 6271 1 211 . 1 1 44 44 SER CB C 13 63.750 0.15 . 1 . . . . . . . . 6271 1 212 . 1 1 44 44 SER C C 13 174.340 0.15 . 1 . . . . . . . . 6271 1 213 . 1 1 45 45 GLN N N 15 124.077 0.05 . 1 . . . . . . . . 6271 1 214 . 1 1 45 45 GLN H H 1 8.483 0.02 . 1 . . . . . . . . 6271 1 215 . 1 1 45 45 GLN CA C 13 54.070 0.15 . 1 . . . . . . . . 6271 1 216 . 1 1 45 45 GLN CB C 13 28.140 0.15 . 1 . . . . . . . . 6271 1 217 . 1 1 45 45 GLN C C 13 174.390 0.15 . 1 . . . . . . . . 6271 1 218 . 1 1 46 46 ASP N N 15 120.960 0.05 . 1 . . . . . . . . 6271 1 219 . 1 1 46 46 ASP H H 1 7.687 0.02 . 1 . . . . . . . . 6271 1 220 . 1 1 46 46 ASP CA C 13 52.340 0.15 . 1 . . . . . . . . 6271 1 221 . 1 1 46 46 ASP CB C 13 38.760 0.15 . 1 . . . . . . . . 6271 1 222 . 1 1 46 46 ASP C C 13 176.090 0.15 . 1 . . . . . . . . 6271 1 223 . 1 1 47 47 TYR N N 15 120.250 0.05 . 1 . . . . . . . . 6271 1 224 . 1 1 47 47 TYR H H 1 7.354 0.02 . 1 . . . . . . . . 6271 1 225 . 1 1 47 47 TYR CA C 13 60.340 0.15 . 1 . . . . . . . . 6271 1 226 . 1 1 47 47 TYR CB C 13 37.670 0.15 . 1 . . . . . . . . 6271 1 227 . 1 1 47 47 TYR C C 13 177.110 0.15 . 1 . . . . . . . . 6271 1 228 . 1 1 48 48 GLU N N 15 117.129 0.05 . 1 . . . . . . . . 6271 1 229 . 1 1 48 48 GLU H H 1 8.865 0.02 . 1 . . . . . . . . 6271 1 230 . 1 1 48 48 GLU CA C 13 58.960 0.15 . 1 . . . . . . . . 6271 1 231 . 1 1 48 48 GLU CB C 13 28.350 0.15 . 1 . . . . . . . . 6271 1 232 . 1 1 48 48 GLU C C 13 176.390 0.15 . 1 . . . . . . . . 6271 1 233 . 1 1 49 49 ASN N N 15 116.540 0.05 . 1 . . . . . . . . 6271 1 234 . 1 1 49 49 ASN H H 1 7.769 0.02 . 1 . . . . . . . . 6271 1 235 . 1 1 49 49 ASN CA C 13 52.330 0.15 . 1 . . . . . . . . 6271 1 236 . 1 1 49 49 ASN CB C 13 38.840 0.15 . 1 . . . . . . . . 6271 1 237 . 1 1 49 49 ASN C C 13 174.290 0.15 . 1 . . . . . . . . 6271 1 238 . 1 1 50 50 ALA N N 15 121.695 0.05 . 1 . . . . . . . . 6271 1 239 . 1 1 50 50 ALA H H 1 7.187 0.02 . 1 . . . . . . . . 6271 1 240 . 1 1 50 50 ALA CA C 13 52.420 0.15 . 1 . . . . . . . . 6271 1 241 . 1 1 50 50 ALA CB C 13 18.800 0.15 . 1 . . . . . . . . 6271 1 242 . 1 1 50 50 ALA C C 13 176.320 0.15 . 1 . . . . . . . . 6271 1 243 . 1 1 51 51 PHE N N 15 123.990 0.05 . 1 . . . . . . . . 6271 1 244 . 1 1 51 51 PHE H H 1 8.698 0.02 . 1 . . . . . . . . 6271 1 245 . 1 1 51 51 PHE CA C 13 57.580 0.15 . 1 . . . . . . . . 6271 1 246 . 1 1 51 51 PHE CB C 13 39.040 0.15 . 1 . . . . . . . . 6271 1 247 . 1 1 51 51 PHE C C 13 173.770 0.15 . 1 . . . . . . . . 6271 1 248 . 1 1 52 52 ILE N N 15 128.235 0.05 . 1 . . . . . . . . 6271 1 249 . 1 1 52 52 ILE H H 1 7.801 0.02 . 1 . . . . . . . . 6271 1 250 . 1 1 52 52 ILE CA C 13 59.690 0.15 . 1 . . . . . . . . 6271 1 251 . 1 1 52 52 ILE CB C 13 40.600 0.15 . 1 . . . . . . . . 6271 1 252 . 1 1 52 52 ILE C C 13 175.860 0.15 . 1 . . . . . . . . 6271 1 253 . 1 1 53 53 VAL N N 15 121.169 0.05 . 1 . . . . . . . . 6271 1 254 . 1 1 53 53 VAL H H 1 8.913 0.02 . 1 . . . . . . . . 6271 1 255 . 1 1 53 53 VAL CA C 13 59.050 0.15 . 1 . . . . . . . . 6271 1 256 . 1 1 53 53 VAL CB C 13 35.720 0.15 . 1 . . . . . . . . 6271 1 257 . 1 1 53 53 VAL C C 13 173.890 0.15 . 1 . . . . . . . . 6271 1 258 . 1 1 54 54 GLY N N 15 107.130 0.05 . 1 . . . . . . . . 6271 1 259 . 1 1 54 54 GLY H H 1 8.003 0.02 . 1 . . . . . . . . 6271 1 260 . 1 1 54 54 GLY CA C 13 44.140 0.15 . 1 . . . . . . . . 6271 1 261 . 1 1 54 54 GLY C C 13 172.550 0.15 . 1 . . . . . . . . 6271 1 262 . 1 1 55 55 ASN N N 15 117.810 0.05 . 1 . . . . . . . . 6271 1 263 . 1 1 55 55 ASN H H 1 8.621 0.02 . 1 . . . . . . . . 6271 1 264 . 1 1 55 55 ASN CA C 13 51.410 0.15 . 1 . . . . . . . . 6271 1 265 . 1 1 55 55 ASN CB C 13 38.200 0.15 . 1 . . . . . . . . 6271 1 266 . 1 1 55 55 ASN C C 13 176.660 0.15 . 1 . . . . . . . . 6271 1 267 . 1 1 56 56 TYR N N 15 120.559 0.05 . 1 . . . . . . . . 6271 1 268 . 1 1 56 56 TYR H H 1 8.159 0.02 . 1 . . . . . . . . 6271 1 269 . 1 1 56 56 TYR CA C 13 59.320 0.15 . 1 . . . . . . . . 6271 1 270 . 1 1 56 56 TYR CB C 13 37.250 0.15 . 1 . . . . . . . . 6271 1 271 . 1 1 56 56 TYR C C 13 177.760 0.15 . 1 . . . . . . . . 6271 1 272 . 1 1 57 57 PRO CA C 13 62.780 0.15 . 1 . . . . . . . . 6271 1 273 . 1 1 57 57 PRO CB C 13 31.240 0.15 . 1 . . . . . . . . 6271 1 274 . 1 1 57 57 PRO C C 13 177.940 0.15 . 1 . . . . . . . . 6271 1 275 . 1 1 58 58 ALA N N 15 129.876 0.05 . 1 . . . . . . . . 6271 1 276 . 1 1 58 58 ALA H H 1 8.827 0.02 . 1 . . . . . . . . 6271 1 277 . 1 1 58 58 ALA CA C 13 55.640 0.15 . 1 . . . . . . . . 6271 1 278 . 1 1 58 58 ALA CB C 13 17.990 0.15 . 1 . . . . . . . . 6271 1 279 . 1 1 58 58 ALA C C 13 180.050 0.15 . 1 . . . . . . . . 6271 1 280 . 1 1 59 59 ALA N N 15 118.868 0.05 . 1 . . . . . . . . 6271 1 281 . 1 1 59 59 ALA H H 1 8.964 0.02 . 1 . . . . . . . . 6271 1 282 . 1 1 59 59 ALA CA C 13 54.820 0.15 . 1 . . . . . . . . 6271 1 283 . 1 1 59 59 ALA CB C 13 17.630 0.15 . 1 . . . . . . . . 6271 1 284 . 1 1 59 59 ALA C C 13 180.930 0.15 . 1 . . . . . . . . 6271 1 285 . 1 1 60 60 TRP N N 15 118.377 0.05 . 1 . . . . . . . . 6271 1 286 . 1 1 60 60 TRP H H 1 6.965 0.02 . 1 . . . . . . . . 6271 1 287 . 1 1 60 60 TRP CA C 13 58.220 0.15 . 1 . . . . . . . . 6271 1 288 . 1 1 60 60 TRP CB C 13 30.280 0.15 . 1 . . . . . . . . 6271 1 289 . 1 1 60 60 TRP C C 13 176.130 0.15 . 1 . . . . . . . . 6271 1 290 . 1 1 61 61 ARG N N 15 117.853 0.05 . 1 . . . . . . . . 6271 1 291 . 1 1 61 61 ARG H H 1 7.902 0.02 . 1 . . . . . . . . 6271 1 292 . 1 1 61 61 ARG CA C 13 59.970 0.15 . 1 . . . . . . . . 6271 1 293 . 1 1 61 61 ARG CB C 13 29.110 0.15 . 1 . . . . . . . . 6271 1 294 . 1 1 61 61 ARG C C 13 177.100 0.15 . 1 . . . . . . . . 6271 1 295 . 1 1 62 62 GLU N N 15 116.025 0.05 . 1 . . . . . . . . 6271 1 296 . 1 1 62 62 GLU H H 1 7.953 0.02 . 1 . . . . . . . . 6271 1 297 . 1 1 62 62 GLU CA C 13 58.960 0.15 . 1 . . . . . . . . 6271 1 298 . 1 1 62 62 GLU C C 13 178.640 0.15 . 1 . . . . . . . . 6271 1 299 . 1 1 63 63 HIS N N 15 119.031 0.05 . 1 . . . . . . . . 6271 1 300 . 1 1 63 63 HIS H H 1 7.548 0.02 . 1 . . . . . . . . 6271 1 301 . 1 1 63 63 HIS CA C 13 58.130 0.15 . 1 . . . . . . . . 6271 1 302 . 1 1 63 63 HIS CB C 13 29.820 0.15 . 1 . . . . . . . . 6271 1 303 . 1 1 63 63 HIS C C 13 174.780 0.15 . 1 . . . . . . . . 6271 1 304 . 1 1 64 64 TYR N N 15 120.169 0.05 . 1 . . . . . . . . 6271 1 305 . 1 1 64 64 TYR H H 1 8.767 0.02 . 1 . . . . . . . . 6271 1 306 . 1 1 64 64 TYR CA C 13 59.600 0.15 . 1 . . . . . . . . 6271 1 307 . 1 1 64 64 TYR CB C 13 37.860 0.15 . 1 . . . . . . . . 6271 1 308 . 1 1 64 64 TYR C C 13 178.270 0.15 . 1 . . . . . . . . 6271 1 309 . 1 1 65 65 ASP N N 15 119.307 0.05 . 1 . . . . . . . . 6271 1 310 . 1 1 65 65 ASP H H 1 7.833 0.02 . 1 . . . . . . . . 6271 1 311 . 1 1 65 65 ASP CA C 13 57.120 0.15 . 1 . . . . . . . . 6271 1 312 . 1 1 65 65 ASP CB C 13 39.220 0.15 . 1 . . . . . . . . 6271 1 313 . 1 1 65 65 ASP C C 13 178.860 0.15 . 1 . . . . . . . . 6271 1 314 . 1 1 66 66 ARG N N 15 121.926 0.05 . 1 . . . . . . . . 6271 1 315 . 1 1 66 66 ARG H H 1 7.987 0.02 . 1 . . . . . . . . 6271 1 316 . 1 1 66 66 ARG CA C 13 58.870 0.15 . 1 . . . . . . . . 6271 1 317 . 1 1 66 66 ARG CB C 13 29.510 0.15 . 1 . . . . . . . . 6271 1 318 . 1 1 66 66 ARG C C 13 178.070 0.15 . 1 . . . . . . . . 6271 1 319 . 1 1 67 67 ALA N N 15 118.854 0.05 . 1 . . . . . . . . 6271 1 320 . 1 1 67 67 ALA H H 1 8.078 0.02 . 1 . . . . . . . . 6271 1 321 . 1 1 67 67 ALA CA C 13 51.410 0.15 . 1 . . . . . . . . 6271 1 322 . 1 1 67 67 ALA CB C 13 16.860 0.15 . 1 . . . . . . . . 6271 1 323 . 1 1 67 67 ALA C C 13 177.420 0.15 . 1 . . . . . . . . 6271 1 324 . 1 1 68 68 GLY N N 15 107.229 0.05 . 1 . . . . . . . . 6271 1 325 . 1 1 68 68 GLY H H 1 7.223 0.02 . 1 . . . . . . . . 6271 1 326 . 1 1 68 68 GLY CA C 13 46.440 0.15 . 1 . . . . . . . . 6271 1 327 . 1 1 68 68 GLY C C 13 177.760 0.15 . 1 . . . . . . . . 6271 1 328 . 1 1 69 69 TYR N N 15 117.140 0.05 . 1 . . . . . . . . 6271 1 329 . 1 1 69 69 TYR H H 1 7.865 0.02 . 1 . . . . . . . . 6271 1 330 . 1 1 69 69 TYR CA C 13 55.650 0.15 . 1 . . . . . . . . 6271 1 331 . 1 1 69 69 TYR CB C 13 33.400 0.15 . 1 . . . . . . . . 6271 1 332 . 1 1 69 69 TYR C C 13 177.000 0.15 . 1 . . . . . . . . 6271 1 333 . 1 1 70 70 ALA N N 15 126.960 0.05 . 1 . . . . . . . . 6271 1 334 . 1 1 70 70 ALA H H 1 9.233 0.02 . 1 . . . . . . . . 6271 1 335 . 1 1 70 70 ALA CA C 13 55.000 0.15 . 1 . . . . . . . . 6271 1 336 . 1 1 70 70 ALA CB C 13 17.800 0.15 . 1 . . . . . . . . 6271 1 337 . 1 1 70 70 ALA C C 13 177.420 0.15 . 1 . . . . . . . . 6271 1 338 . 1 1 71 71 ARG N N 15 109.600 0.05 . 1 . . . . . . . . 6271 1 339 . 1 1 71 71 ARG H H 1 7.020 0.02 . 1 . . . . . . . . 6271 1 340 . 1 1 71 71 ARG CA C 13 56.470 0.15 . 1 . . . . . . . . 6271 1 341 . 1 1 71 71 ARG CB C 13 29.510 0.15 . 1 . . . . . . . . 6271 1 342 . 1 1 71 71 ARG C C 13 175.600 0.15 . 1 . . . . . . . . 6271 1 343 . 1 1 72 72 VAL N N 15 117.045 0.05 . 1 . . . . . . . . 6271 1 344 . 1 1 72 72 VAL H H 1 7.089 0.02 . 1 . . . . . . . . 6271 1 345 . 1 1 72 72 VAL CA C 13 61.720 0.15 . 1 . . . . . . . . 6271 1 346 . 1 1 72 72 VAL CB C 13 34.170 0.15 . 1 . . . . . . . . 6271 1 347 . 1 1 72 72 VAL C C 13 173.810 0.15 . 1 . . . . . . . . 6271 1 348 . 1 1 73 73 ASP N N 15 120.130 0.05 . 1 . . . . . . . . 6271 1 349 . 1 1 73 73 ASP H H 1 7.393 0.02 . 1 . . . . . . . . 6271 1 350 . 1 1 73 73 ASP CA C 13 50.390 0.15 . 1 . . . . . . . . 6271 1 351 . 1 1 73 73 ASP CB C 13 41.580 0.15 . 1 . . . . . . . . 6271 1 352 . 1 1 73 73 ASP C C 13 175.740 0.15 . 1 . . . . . . . . 6271 1 353 . 1 1 74 74 PRO CA C 13 63.570 0.15 . 1 . . . . . . . . 6271 1 354 . 1 1 74 74 PRO CB C 13 31.810 0.15 . 1 . . . . . . . . 6271 1 355 . 1 1 74 74 PRO C C 13 179.110 0.15 . 1 . . . . . . . . 6271 1 356 . 1 1 75 75 THR N N 15 111.647 0.05 . 1 . . . . . . . . 6271 1 357 . 1 1 75 75 THR H H 1 8.516 0.02 . 1 . . . . . . . . 6271 1 358 . 1 1 75 75 THR CA C 13 65.400 0.15 . 1 . . . . . . . . 6271 1 359 . 1 1 75 75 THR CB C 13 67.840 0.15 . 1 . . . . . . . . 6271 1 360 . 1 1 75 75 THR C C 13 176.060 0.15 . 1 . . . . . . . . 6271 1 361 . 1 1 76 76 VAL N N 15 124.797 0.05 . 1 . . . . . . . . 6271 1 362 . 1 1 76 76 VAL H H 1 6.582 0.02 . 1 . . . . . . . . 6271 1 363 . 1 1 76 76 VAL CA C 13 66.500 0.15 . 1 . . . . . . . . 6271 1 364 . 1 1 76 76 VAL CB C 13 31.050 0.15 . 1 . . . . . . . . 6271 1 365 . 1 1 76 76 VAL C C 13 177.620 0.15 . 1 . . . . . . . . 6271 1 366 . 1 1 77 77 SER N N 15 112.530 0.05 . 1 . . . . . . . . 6271 1 367 . 1 1 77 77 SER H H 1 6.903 0.02 . 1 . . . . . . . . 6271 1 368 . 1 1 77 77 SER CA C 13 60.970 0.15 . 1 . . . . . . . . 6271 1 369 . 1 1 77 77 SER CB C 13 62.200 0.15 . 1 . . . . . . . . 6271 1 370 . 1 1 77 77 SER C C 13 178.680 0.15 . 1 . . . . . . . . 6271 1 371 . 1 1 78 78 HIS N N 15 121.080 0.05 . 1 . . . . . . . . 6271 1 372 . 1 1 78 78 HIS H H 1 7.577 0.02 . 1 . . . . . . . . 6271 1 373 . 1 1 78 78 HIS CA C 13 60.710 0.15 . 1 . . . . . . . . 6271 1 374 . 1 1 78 78 HIS CB C 13 31.250 0.15 . 1 . . . . . . . . 6271 1 375 . 1 1 78 78 HIS C C 13 177.200 0.15 . 1 . . . . . . . . 6271 1 376 . 1 1 79 79 CYS N N 15 115.274 0.05 . 1 . . . . . . . . 6271 1 377 . 1 1 79 79 CYS H H 1 7.464 0.02 . 1 . . . . . . . . 6271 1 378 . 1 1 79 79 CYS CA C 13 63.100 0.15 . 1 . . . . . . . . 6271 1 379 . 1 1 79 79 CYS CB C 13 27.170 0.15 . 1 . . . . . . . . 6271 1 380 . 1 1 79 79 CYS C C 13 175.250 0.15 . 1 . . . . . . . . 6271 1 381 . 1 1 80 80 THR N N 15 105.922 0.05 . 1 . . . . . . . . 6271 1 382 . 1 1 80 80 THR H H 1 7.327 0.02 . 1 . . . . . . . . 6271 1 383 . 1 1 80 80 THR CA C 13 63.650 0.15 . 1 . . . . . . . . 6271 1 384 . 1 1 80 80 THR CB C 13 69.590 0.15 . 1 . . . . . . . . 6271 1 385 . 1 1 80 80 THR C C 13 174.300 0.15 . 1 . . . . . . . . 6271 1 386 . 1 1 81 81 GLN N N 15 115.674 0.05 . 1 . . . . . . . . 6271 1 387 . 1 1 81 81 GLN H H 1 7.258 0.02 . 1 . . . . . . . . 6271 1 388 . 1 1 81 81 GLN CA C 13 54.820 0.15 . 1 . . . . . . . . 6271 1 389 . 1 1 81 81 GLN CB C 13 30.950 0.15 . 1 . . . . . . . . 6271 1 390 . 1 1 81 81 GLN C C 13 175.140 0.15 . 1 . . . . . . . . 6271 1 391 . 1 1 82 82 SER N N 15 114.359 0.05 . 1 . . . . . . . . 6271 1 392 . 1 1 82 82 SER H H 1 7.161 0.02 . 1 . . . . . . . . 6271 1 393 . 1 1 82 82 SER CA C 13 55.370 0.15 . 1 . . . . . . . . 6271 1 394 . 1 1 82 82 SER CB C 13 63.750 0.15 . 1 . . . . . . . . 6271 1 395 . 1 1 82 82 SER C C 13 173.240 0.15 . 1 . . . . . . . . 6271 1 396 . 1 1 83 83 VAL N N 15 113.268 0.05 . 1 . . . . . . . . 6271 1 397 . 1 1 83 83 VAL H H 1 7.330 0.02 . 1 . . . . . . . . 6271 1 398 . 1 1 83 83 VAL CA C 13 60.890 0.15 . 1 . . . . . . . . 6271 1 399 . 1 1 83 83 VAL CB C 13 31.450 0.15 . 1 . . . . . . . . 6271 1 400 . 1 1 83 83 VAL C C 13 175.060 0.15 . 1 . . . . . . . . 6271 1 401 . 1 1 84 84 LEU N N 15 122.685 0.05 . 1 . . . . . . . . 6271 1 402 . 1 1 84 84 LEU H H 1 8.754 0.02 . 1 . . . . . . . . 6271 1 403 . 1 1 84 84 LEU CA C 13 52.150 0.15 . 1 . . . . . . . . 6271 1 404 . 1 1 84 84 LEU CB C 13 39.630 0.15 . 1 . . . . . . . . 6271 1 405 . 1 1 84 84 LEU C C 13 174.030 0.15 . 1 . . . . . . . . 6271 1 406 . 1 1 85 85 PRO CA C 13 62.440 0.15 . 1 . . . . . . . . 6271 1 407 . 1 1 85 85 PRO CB C 13 31.640 0.15 . 1 . . . . . . . . 6271 1 408 . 1 1 85 85 PRO C C 13 175.130 0.15 . 1 . . . . . . . . 6271 1 409 . 1 1 86 86 ILE N N 15 117.627 0.05 . 1 . . . . . . . . 6271 1 410 . 1 1 86 86 ILE H H 1 8.255 0.02 . 1 . . . . . . . . 6271 1 411 . 1 1 86 86 ILE CA C 13 58.040 0.15 . 1 . . . . . . . . 6271 1 412 . 1 1 86 86 ILE CB C 13 39.720 0.15 . 1 . . . . . . . . 6271 1 413 . 1 1 86 86 ILE C C 13 173.660 0.15 . 1 . . . . . . . . 6271 1 414 . 1 1 87 87 PHE N N 15 127.635 0.05 . 1 . . . . . . . . 6271 1 415 . 1 1 87 87 PHE H H 1 8.381 0.02 . 1 . . . . . . . . 6271 1 416 . 1 1 87 87 PHE CA C 13 57.390 0.15 . 1 . . . . . . . . 6271 1 417 . 1 1 87 87 PHE CB C 13 39.220 0.15 . 1 . . . . . . . . 6271 1 418 . 1 1 87 87 PHE C C 13 177.240 0.15 . 1 . . . . . . . . 6271 1 419 . 1 1 88 88 TRP N N 15 124.260 0.05 . 1 . . . . . . . . 6271 1 420 . 1 1 88 88 TRP H H 1 8.676 0.02 . 1 . . . . . . . . 6271 1 421 . 1 1 88 88 TRP CA C 13 54.720 0.15 . 1 . . . . . . . . 6271 1 422 . 1 1 88 88 TRP CB C 13 26.770 0.15 . 1 . . . . . . . . 6271 1 423 . 1 1 88 88 TRP C C 13 175.650 0.15 . 1 . . . . . . . . 6271 1 424 . 1 1 89 89 GLU N N 15 124.800 0.05 . 1 . . . . . . . . 6271 1 425 . 1 1 89 89 GLU H H 1 7.628 0.02 . 1 . . . . . . . . 6271 1 426 . 1 1 89 89 GLU CA C 13 53.900 0.15 . 1 . . . . . . . . 6271 1 427 . 1 1 89 89 GLU CB C 13 30.080 0.15 . 1 . . . . . . . . 6271 1 428 . 1 1 89 89 GLU C C 13 174.140 0.15 . 1 . . . . . . . . 6271 1 429 . 1 1 90 90 PRO CA C 13 65.490 0.15 . 1 . . . . . . . . 6271 1 430 . 1 1 90 90 PRO CB C 13 31.220 0.15 . 1 . . . . . . . . 6271 1 431 . 1 1 90 90 PRO C C 13 177.830 0.15 . 1 . . . . . . . . 6271 1 432 . 1 1 91 91 SER N N 15 109.218 0.05 . 1 . . . . . . . . 6271 1 433 . 1 1 91 91 SER H H 1 7.826 0.02 . 1 . . . . . . . . 6271 1 434 . 1 1 91 91 SER CA C 13 60.060 0.15 . 1 . . . . . . . . 6271 1 435 . 1 1 91 91 SER CB C 13 62.200 0.15 . 1 . . . . . . . . 6271 1 436 . 1 1 91 91 SER C C 13 175.890 0.15 . 1 . . . . . . . . 6271 1 437 . 1 1 92 92 ILE N N 15 114.938 0.05 . 1 . . . . . . . . 6271 1 438 . 1 1 92 92 ILE H H 1 7.570 0.02 . 1 . . . . . . . . 6271 1 439 . 1 1 92 92 ILE CA C 13 62.550 0.15 . 1 . . . . . . . . 6271 1 440 . 1 1 92 92 ILE CB C 13 37.090 0.15 . 1 . . . . . . . . 6271 1 441 . 1 1 92 92 ILE C C 13 175.230 0.15 . 1 . . . . . . . . 6271 1 442 . 1 1 93 93 TYR N N 15 122.006 0.05 . 1 . . . . . . . . 6271 1 443 . 1 1 93 93 TYR H H 1 7.194 0.02 . 1 . . . . . . . . 6271 1 444 . 1 1 93 93 TYR CA C 13 56.750 0.15 . 1 . . . . . . . . 6271 1 445 . 1 1 93 93 TYR CB C 13 35.320 0.15 . 1 . . . . . . . . 6271 1 446 . 1 1 93 93 TYR C C 13 174.000 0.15 . 1 . . . . . . . . 6271 1 447 . 1 1 94 94 GLN N N 15 120.834 0.05 . 1 . . . . . . . . 6271 1 448 . 1 1 94 94 GLN H H 1 7.816 0.02 . 1 . . . . . . . . 6271 1 449 . 1 1 94 94 GLN CA C 13 57.760 0.15 . 1 . . . . . . . . 6271 1 450 . 1 1 94 94 GLN CB C 13 31.050 0.15 . 1 . . . . . . . . 6271 1 451 . 1 1 94 94 GLN C C 13 177.000 0.15 . 1 . . . . . . . . 6271 1 452 . 1 1 95 95 THR N N 15 110.619 0.05 . 1 . . . . . . . . 6271 1 453 . 1 1 95 95 THR H H 1 7.963 0.02 . 1 . . . . . . . . 6271 1 454 . 1 1 95 95 THR CA C 13 60.340 0.15 . 1 . . . . . . . . 6271 1 455 . 1 1 95 95 THR CB C 13 70.780 0.15 . 1 . . . . . . . . 6271 1 456 . 1 1 95 95 THR C C 13 175.070 0.15 . 1 . . . . . . . . 6271 1 457 . 1 1 97 97 LYS CA C 13 58.250 0.15 . 1 . . . . . . . . 6271 1 458 . 1 1 97 97 LYS CB C 13 31.150 0.15 . 1 . . . . . . . . 6271 1 459 . 1 1 97 97 LYS C C 13 179.800 0.15 . 1 . . . . . . . . 6271 1 460 . 1 1 98 98 GLN N N 15 118.300 0.05 . 1 . . . . . . . . 6271 1 461 . 1 1 98 98 GLN H H 1 7.848 0.02 . 1 . . . . . . . . 6271 1 462 . 1 1 98 98 GLN CA C 13 58.950 0.15 . 1 . . . . . . . . 6271 1 463 . 1 1 98 98 GLN CB C 13 27.360 0.15 . 1 . . . . . . . . 6271 1 464 . 1 1 98 98 GLN C C 13 178.080 0.15 . 1 . . . . . . . . 6271 1 465 . 1 1 99 99 HIS N N 15 121.129 0.05 . 1 . . . . . . . . 6271 1 466 . 1 1 99 99 HIS H H 1 8.719 0.02 . 1 . . . . . . . . 6271 1 467 . 1 1 99 99 HIS CA C 13 60.060 0.15 . 1 . . . . . . . . 6271 1 468 . 1 1 99 99 HIS CB C 13 28.330 0.15 . 1 . . . . . . . . 6271 1 469 . 1 1 99 99 HIS C C 13 177.070 0.15 . 1 . . . . . . . . 6271 1 470 . 1 1 100 100 GLU N N 15 121.241 0.05 . 1 . . . . . . . . 6271 1 471 . 1 1 100 100 GLU H H 1 7.993 0.02 . 1 . . . . . . . . 6271 1 472 . 1 1 100 100 GLU CA C 13 59.510 0.15 . 1 . . . . . . . . 6271 1 473 . 1 1 100 100 GLU CB C 13 28.920 0.15 . 1 . . . . . . . . 6271 1 474 . 1 1 100 100 GLU C C 13 178.550 0.15 . 1 . . . . . . . . 6271 1 475 . 1 1 101 101 PHE N N 15 120.217 0.05 . 1 . . . . . . . . 6271 1 476 . 1 1 101 101 PHE H H 1 7.925 0.02 . 1 . . . . . . . . 6271 1 477 . 1 1 101 101 PHE CA C 13 61.080 0.15 . 1 . . . . . . . . 6271 1 478 . 1 1 101 101 PHE CB C 13 38.250 0.15 . 1 . . . . . . . . 6271 1 479 . 1 1 101 101 PHE C C 13 175.380 0.15 . 1 . . . . . . . . 6271 1 480 . 1 1 102 102 PHE N N 15 120.559 0.05 . 1 . . . . . . . . 6271 1 481 . 1 1 102 102 PHE H H 1 8.159 0.02 . 1 . . . . . . . . 6271 1 482 . 1 1 102 102 PHE CA C 13 55.920 0.15 . 1 . . . . . . . . 6271 1 483 . 1 1 102 102 PHE CB C 13 35.240 0.15 . 1 . . . . . . . . 6271 1 484 . 1 1 102 102 PHE C C 13 177.720 0.15 . 1 . . . . . . . . 6271 1 485 . 1 1 103 103 GLU CA C 13 59.210 0.15 . 1 . . . . . . . . 6271 1 486 . 1 1 103 103 GLU CB C 13 28.400 0.15 . 1 . . . . . . . . 6271 1 487 . 1 1 103 103 GLU C C 13 179.500 0.15 . 1 . . . . . . . . 6271 1 488 . 1 1 104 104 GLU N N 15 120.690 0.05 . 1 . . . . . . . . 6271 1 489 . 1 1 104 104 GLU H H 1 7.577 0.02 . 1 . . . . . . . . 6271 1 490 . 1 1 104 104 GLU CA C 13 59.330 0.15 . 1 . . . . . . . . 6271 1 491 . 1 1 104 104 GLU CB C 13 29.110 0.15 . 1 . . . . . . . . 6271 1 492 . 1 1 104 104 GLU C C 13 178.410 0.15 . 1 . . . . . . . . 6271 1 493 . 1 1 105 105 ALA N N 15 125.611 0.05 . 1 . . . . . . . . 6271 1 494 . 1 1 105 105 ALA H H 1 8.526 0.02 . 1 . . . . . . . . 6271 1 495 . 1 1 105 105 ALA CA C 13 54.140 0.15 . 1 . . . . . . . . 6271 1 496 . 1 1 105 105 ALA CB C 13 16.260 0.15 . 1 . . . . . . . . 6271 1 497 . 1 1 105 105 ALA C C 13 179.800 0.15 . 1 . . . . . . . . 6271 1 498 . 1 1 106 106 SER N N 15 113.421 0.05 . 1 . . . . . . . . 6271 1 499 . 1 1 106 106 SER H H 1 7.802 0.02 . 1 . . . . . . . . 6271 1 500 . 1 1 106 106 SER CA C 13 61.170 0.15 . 1 . . . . . . . . 6271 1 501 . 1 1 106 106 SER CB C 13 62.210 0.15 . 1 . . . . . . . . 6271 1 502 . 1 1 106 106 SER C C 13 177.760 0.15 . 1 . . . . . . . . 6271 1 503 . 1 1 107 107 ALA N N 15 126.151 0.05 . 1 . . . . . . . . 6271 1 504 . 1 1 107 107 ALA H H 1 7.135 0.02 . 1 . . . . . . . . 6271 1 505 . 1 1 107 107 ALA CA C 13 54.160 0.15 . 1 . . . . . . . . 6271 1 506 . 1 1 107 107 ALA CB C 13 17.030 0.15 . 1 . . . . . . . . 6271 1 507 . 1 1 107 107 ALA C C 13 178.370 0.15 . 1 . . . . . . . . 6271 1 508 . 1 1 108 108 ALA N N 15 119.450 0.05 . 1 . . . . . . . . 6271 1 509 . 1 1 108 108 ALA H H 1 6.820 0.02 . 1 . . . . . . . . 6271 1 510 . 1 1 108 108 ALA CA C 13 51.660 0.15 . 1 . . . . . . . . 6271 1 511 . 1 1 108 108 ALA CB C 13 17.430 0.15 . 1 . . . . . . . . 6271 1 512 . 1 1 108 108 ALA C C 13 176.370 0.15 . 1 . . . . . . . . 6271 1 513 . 1 1 109 109 GLY N N 15 105.304 0.05 . 1 . . . . . . . . 6271 1 514 . 1 1 109 109 GLY H H 1 7.310 0.02 . 1 . . . . . . . . 6271 1 515 . 1 1 109 109 GLY CA C 13 44.460 0.15 . 1 . . . . . . . . 6271 1 516 . 1 1 109 109 GLY C C 13 173.800 0.15 . 1 . . . . . . . . 6271 1 517 . 1 1 110 110 LEU N N 15 125.889 0.05 . 1 . . . . . . . . 6271 1 518 . 1 1 110 110 LEU H H 1 7.496 0.02 . 1 . . . . . . . . 6271 1 519 . 1 1 110 110 LEU CA C 13 52.980 0.15 . 1 . . . . . . . . 6271 1 520 . 1 1 110 110 LEU CB C 13 38.650 0.15 . 1 . . . . . . . . 6271 1 521 . 1 1 110 110 LEU C C 13 172.840 0.15 . 1 . . . . . . . . 6271 1 522 . 1 1 111 111 VAL N N 15 120.309 0.05 . 1 . . . . . . . . 6271 1 523 . 1 1 111 111 VAL H H 1 7.085 0.02 . 1 . . . . . . . . 6271 1 524 . 1 1 111 111 VAL CA C 13 64.390 0.15 . 1 . . . . . . . . 6271 1 525 . 1 1 111 111 VAL CB C 13 33.780 0.15 . 1 . . . . . . . . 6271 1 526 . 1 1 111 111 VAL C C 13 175.950 0.15 . 1 . . . . . . . . 6271 1 527 . 1 1 112 112 TYR N N 15 119.598 0.05 . 1 . . . . . . . . 6271 1 528 . 1 1 112 112 TYR H H 1 8.496 0.02 . 1 . . . . . . . . 6271 1 529 . 1 1 112 112 TYR CA C 13 54.630 0.15 . 1 . . . . . . . . 6271 1 530 . 1 1 112 112 TYR CB C 13 39.620 0.15 . 1 . . . . . . . . 6271 1 531 . 1 1 112 112 TYR C C 13 175.650 0.15 . 1 . . . . . . . . 6271 1 532 . 1 1 113 113 GLY N N 15 112.337 0.05 . 1 . . . . . . . . 6271 1 533 . 1 1 113 113 GLY H H 1 8.762 0.02 . 1 . . . . . . . . 6271 1 534 . 1 1 113 113 GLY CA C 13 45.890 0.15 . 1 . . . . . . . . 6271 1 535 . 1 1 113 113 GLY C C 13 169.200 0.15 . 1 . . . . . . . . 6271 1 536 . 1 1 114 114 LEU N N 15 116.420 0.05 . 1 . . . . . . . . 6271 1 537 . 1 1 114 114 LEU H H 1 7.666 0.02 . 1 . . . . . . . . 6271 1 538 . 1 1 114 114 LEU CA C 13 54.000 0.15 . 1 . . . . . . . . 6271 1 539 . 1 1 114 114 LEU CB C 13 42.930 0.15 . 1 . . . . . . . . 6271 1 540 . 1 1 114 114 LEU C C 13 173.500 0.15 . 1 . . . . . . . . 6271 1 541 . 1 1 115 115 THR N N 15 115.612 0.05 . 1 . . . . . . . . 6271 1 542 . 1 1 115 115 THR H H 1 8.452 0.02 . 1 . . . . . . . . 6271 1 543 . 1 1 115 115 THR CA C 13 62.360 0.15 . 1 . . . . . . . . 6271 1 544 . 1 1 115 115 THR CB C 13 72.120 0.15 . 1 . . . . . . . . 6271 1 545 . 1 1 115 115 THR C C 13 172.760 0.15 . 1 . . . . . . . . 6271 1 546 . 1 1 116 116 MET N N 15 126.967 0.05 . 1 . . . . . . . . 6271 1 547 . 1 1 116 116 MET H H 1 9.487 0.02 . 1 . . . . . . . . 6271 1 548 . 1 1 116 116 MET CA C 13 50.490 0.15 . 1 . . . . . . . . 6271 1 549 . 1 1 116 116 MET CB C 13 32.220 0.15 . 1 . . . . . . . . 6271 1 550 . 1 1 116 116 MET C C 13 172.550 0.15 . 1 . . . . . . . . 6271 1 551 . 1 1 118 118 LEU CA C 13 52.440 0.15 . 1 . . . . . . . . 6271 1 552 . 1 1 118 118 LEU CB C 13 41.990 0.15 . 1 . . . . . . . . 6271 1 553 . 1 1 118 118 LEU C C 13 174.940 0.15 . 1 . . . . . . . . 6271 1 554 . 1 1 119 119 HIS N N 15 121.104 0.05 . 1 . . . . . . . . 6271 1 555 . 1 1 119 119 HIS H H 1 7.982 0.02 . 1 . . . . . . . . 6271 1 556 . 1 1 119 119 HIS CA C 13 54.450 0.15 . 1 . . . . . . . . 6271 1 557 . 1 1 119 119 HIS CB C 13 29.000 0.15 . 1 . . . . . . . . 6271 1 558 . 1 1 119 119 HIS C C 13 173.900 0.15 . 1 . . . . . . . . 6271 1 559 . 1 1 120 120 GLY N N 15 108.343 0.05 . 1 . . . . . . . . 6271 1 560 . 1 1 120 120 GLY H H 1 8.617 0.02 . 1 . . . . . . . . 6271 1 561 . 1 1 120 120 GLY CA C 13 44.420 0.15 . 1 . . . . . . . . 6271 1 562 . 1 1 120 120 GLY C C 13 175.060 0.15 . 1 . . . . . . . . 6271 1 563 . 1 1 121 121 ALA N N 15 121.279 0.05 . 1 . . . . . . . . 6271 1 564 . 1 1 121 121 ALA H H 1 8.987 0.02 . 1 . . . . . . . . 6271 1 565 . 1 1 121 121 ALA CA C 13 53.340 0.15 . 1 . . . . . . . . 6271 1 566 . 1 1 121 121 ALA CB C 13 17.810 0.15 . 1 . . . . . . . . 6271 1 567 . 1 1 121 121 ALA C C 13 177.660 0.15 . 1 . . . . . . . . 6271 1 568 . 1 1 122 122 ARG N N 15 116.559 0.05 . 1 . . . . . . . . 6271 1 569 . 1 1 122 122 ARG H H 1 8.787 0.02 . 1 . . . . . . . . 6271 1 570 . 1 1 122 122 ARG CA C 13 54.170 0.15 . 1 . . . . . . . . 6271 1 571 . 1 1 122 122 ARG CB C 13 27.760 0.15 . 1 . . . . . . . . 6271 1 572 . 1 1 122 122 ARG C C 13 176.610 0.15 . 1 . . . . . . . . 6271 1 573 . 1 1 123 123 GLY N N 15 107.251 0.05 . 1 . . . . . . . . 6271 1 574 . 1 1 123 123 GLY H H 1 7.309 0.02 . 1 . . . . . . . . 6271 1 575 . 1 1 123 123 GLY CA C 13 45.250 0.15 . 1 . . . . . . . . 6271 1 576 . 1 1 123 123 GLY C C 13 173.570 0.15 . 1 . . . . . . . . 6271 1 577 . 1 1 124 124 GLU N N 15 121.774 0.05 . 1 . . . . . . . . 6271 1 578 . 1 1 124 124 GLU H H 1 10.128 0.02 . 1 . . . . . . . . 6271 1 579 . 1 1 124 124 GLU CA C 13 58.500 0.15 . 1 . . . . . . . . 6271 1 580 . 1 1 124 124 GLU CB C 13 28.730 0.15 . 1 . . . . . . . . 6271 1 581 . 1 1 124 124 GLU C C 13 175.970 0.15 . 1 . . . . . . . . 6271 1 582 . 1 1 125 125 LEU N N 15 127.446 0.05 . 1 . . . . . . . . 6271 1 583 . 1 1 125 125 LEU H H 1 8.192 0.02 . 1 . . . . . . . . 6271 1 584 . 1 1 125 125 LEU CA C 13 53.190 0.15 . 1 . . . . . . . . 6271 1 585 . 1 1 125 125 LEU CB C 13 44.280 0.15 . 1 . . . . . . . . 6271 1 586 . 1 1 125 125 LEU C C 13 174.510 0.15 . 1 . . . . . . . . 6271 1 587 . 1 1 126 126 GLY N N 15 113.447 0.05 . 1 . . . . . . . . 6271 1 588 . 1 1 126 126 GLY H H 1 8.909 0.02 . 1 . . . . . . . . 6271 1 589 . 1 1 126 126 GLY CA C 13 46.440 0.15 . 1 . . . . . . . . 6271 1 590 . 1 1 126 126 GLY C C 13 170.350 0.15 . 1 . . . . . . . . 6271 1 591 . 1 1 127 127 ALA N N 15 121.410 0.05 . 1 . . . . . . . . 6271 1 592 . 1 1 127 127 ALA H H 1 8.519 0.02 . 1 . . . . . . . . 6271 1 593 . 1 1 127 127 ALA CA C 13 50.770 0.15 . 1 . . . . . . . . 6271 1 594 . 1 1 127 127 ALA CB C 13 22.700 0.15 . 1 . . . . . . . . 6271 1 595 . 1 1 127 127 ALA C C 13 174.120 0.15 . 1 . . . . . . . . 6271 1 596 . 1 1 128 128 LEU N N 15 122.748 0.05 . 1 . . . . . . . . 6271 1 597 . 1 1 128 128 LEU H H 1 8.563 0.02 . 1 . . . . . . . . 6271 1 598 . 1 1 128 128 LEU CA C 13 53.350 0.15 . 1 . . . . . . . . 6271 1 599 . 1 1 128 128 LEU CB C 13 43.710 0.15 . 1 . . . . . . . . 6271 1 600 . 1 1 128 128 LEU C C 13 174.520 0.15 . 1 . . . . . . . . 6271 1 601 . 1 1 129 129 SER N N 15 126.197 0.05 . 1 . . . . . . . . 6271 1 602 . 1 1 129 129 SER H H 1 9.831 0.02 . 1 . . . . . . . . 6271 1 603 . 1 1 129 129 SER CA C 13 56.650 0.15 . 1 . . . . . . . . 6271 1 604 . 1 1 129 129 SER CB C 13 67.230 0.15 . 1 . . . . . . . . 6271 1 605 . 1 1 129 129 SER C C 13 172.470 0.15 . 1 . . . . . . . . 6271 1 606 . 1 1 130 130 LEU CA C 13 53.680 0.15 . 1 . . . . . . . . 6271 1 607 . 1 1 130 130 LEU CB C 13 45.070 0.15 . 1 . . . . . . . . 6271 1 608 . 1 1 130 130 LEU C C 13 173.710 0.15 . 1 . . . . . . . . 6271 1 609 . 1 1 131 131 SER N N 15 114.152 0.05 . 1 . . . . . . . . 6271 1 610 . 1 1 131 131 SER H H 1 8.906 0.02 . 1 . . . . . . . . 6271 1 611 . 1 1 131 131 SER CA C 13 55.460 0.15 . 1 . . . . . . . . 6271 1 612 . 1 1 131 131 SER CB C 13 66.090 0.15 . 1 . . . . . . . . 6271 1 613 . 1 1 131 131 SER C C 13 173.690 0.15 . 1 . . . . . . . . 6271 1 614 . 1 1 132 132 VAL N N 15 123.702 0.05 . 1 . . . . . . . . 6271 1 615 . 1 1 132 132 VAL H H 1 8.186 0.02 . 1 . . . . . . . . 6271 1 616 . 1 1 132 132 VAL CA C 13 58.960 0.15 . 1 . . . . . . . . 6271 1 617 . 1 1 132 132 VAL CB C 13 35.720 0.15 . 1 . . . . . . . . 6271 1 618 . 1 1 132 132 VAL C C 13 173.680 0.15 . 1 . . . . . . . . 6271 1 619 . 1 1 133 133 GLU N N 15 127.014 0.05 . 1 . . . . . . . . 6271 1 620 . 1 1 133 133 GLU H H 1 8.335 0.02 . 1 . . . . . . . . 6271 1 621 . 1 1 133 133 GLU CA C 13 55.090 0.15 . 1 . . . . . . . . 6271 1 622 . 1 1 133 133 GLU CB C 13 28.910 0.15 . 1 . . . . . . . . 6271 1 623 . 1 1 133 133 GLU C C 13 174.900 0.15 . 1 . . . . . . . . 6271 1 624 . 1 1 134 134 ALA N N 15 124.654 0.05 . 1 . . . . . . . . 6271 1 625 . 1 1 134 134 ALA H H 1 7.963 0.02 . 1 . . . . . . . . 6271 1 626 . 1 1 134 134 ALA CA C 13 50.760 0.15 . 1 . . . . . . . . 6271 1 627 . 1 1 134 134 ALA CB C 13 22.300 0.15 . 1 . . . . . . . . 6271 1 628 . 1 1 134 134 ALA C C 13 175.980 0.15 . 1 . . . . . . . . 6271 1 629 . 1 1 135 135 GLU N N 15 117.672 0.05 . 1 . . . . . . . . 6271 1 630 . 1 1 135 135 GLU H H 1 8.872 0.02 . 1 . . . . . . . . 6271 1 631 . 1 1 135 135 GLU CA C 13 57.670 0.15 . 1 . . . . . . . . 6271 1 632 . 1 1 135 135 GLU CB C 13 30.360 0.15 . 1 . . . . . . . . 6271 1 633 . 1 1 135 135 GLU C C 13 176.300 0.15 . 1 . . . . . . . . 6271 1 634 . 1 1 136 136 ASN N N 15 108.431 0.05 . 1 . . . . . . . . 6271 1 635 . 1 1 136 136 ASN H H 1 7.045 0.02 . 1 . . . . . . . . 6271 1 636 . 1 1 136 136 ASN CA C 13 51.690 0.15 . 1 . . . . . . . . 6271 1 637 . 1 1 136 136 ASN CB C 13 39.610 0.15 . 1 . . . . . . . . 6271 1 638 . 1 1 136 136 ASN C C 13 173.770 0.15 . 1 . . . . . . . . 6271 1 639 . 1 1 137 137 ARG N N 15 120.550 0.05 . 1 . . . . . . . . 6271 1 640 . 1 1 137 137 ARG H H 1 8.667 0.02 . 1 . . . . . . . . 6271 1 641 . 1 1 137 137 ARG CA C 13 59.140 0.15 . 1 . . . . . . . . 6271 1 642 . 1 1 137 137 ARG CB C 13 29.890 0.15 . 1 . . . . . . . . 6271 1 643 . 1 1 137 137 ARG C C 13 176.710 0.15 . 1 . . . . . . . . 6271 1 644 . 1 1 138 138 ALA N N 15 122.638 0.05 . 1 . . . . . . . . 6271 1 645 . 1 1 138 138 ALA H H 1 8.139 0.02 . 1 . . . . . . . . 6271 1 646 . 1 1 138 138 ALA CA C 13 55.180 0.15 . 1 . . . . . . . . 6271 1 647 . 1 1 138 138 ALA CB C 13 17.040 0.15 . 1 . . . . . . . . 6271 1 648 . 1 1 138 138 ALA C C 13 181.140 0.15 . 1 . . . . . . . . 6271 1 649 . 1 1 139 139 GLU N N 15 118.877 0.05 . 1 . . . . . . . . 6271 1 650 . 1 1 139 139 GLU H H 1 8.243 0.02 . 1 . . . . . . . . 6271 1 651 . 1 1 139 139 GLU CA C 13 58.410 0.15 . 1 . . . . . . . . 6271 1 652 . 1 1 139 139 GLU CB C 13 29.120 0.15 . 1 . . . . . . . . 6271 1 653 . 1 1 139 139 GLU C C 13 179.160 0.15 . 1 . . . . . . . . 6271 1 654 . 1 1 140 140 ALA N N 15 122.899 0.05 . 1 . . . . . . . . 6271 1 655 . 1 1 140 140 ALA H H 1 7.521 0.02 . 1 . . . . . . . . 6271 1 656 . 1 1 140 140 ALA CA C 13 55.180 0.15 . 1 . . . . . . . . 6271 1 657 . 1 1 140 140 ALA CB C 13 17.240 0.15 . 1 . . . . . . . . 6271 1 658 . 1 1 140 140 ALA C C 13 178.800 0.15 . 1 . . . . . . . . 6271 1 659 . 1 1 141 141 ASN N N 15 117.910 0.05 . 1 . . . . . . . . 6271 1 660 . 1 1 141 141 ASN H H 1 8.602 0.02 . 1 . . . . . . . . 6271 1 661 . 1 1 141 141 ASN CA C 13 56.010 0.15 . 1 . . . . . . . . 6271 1 662 . 1 1 141 141 ASN CB C 13 37.280 0.15 . 1 . . . . . . . . 6271 1 663 . 1 1 141 141 ASN C C 13 177.480 0.15 . 1 . . . . . . . . 6271 1 664 . 1 1 142 142 ARG N N 15 121.510 0.05 . 1 . . . . . . . . 6271 1 665 . 1 1 142 142 ARG H H 1 7.925 0.02 . 1 . . . . . . . . 6271 1 666 . 1 1 142 142 ARG CA C 13 59.330 0.15 . 1 . . . . . . . . 6271 1 667 . 1 1 142 142 ARG CB C 13 29.630 0.15 . 1 . . . . . . . . 6271 1 668 . 1 1 142 142 ARG C C 13 179.350 0.15 . 1 . . . . . . . . 6271 1 669 . 1 1 143 143 PHE N N 15 119.814 0.05 . 1 . . . . . . . . 6271 1 670 . 1 1 143 143 PHE H H 1 7.881 0.02 . 1 . . . . . . . . 6271 1 671 . 1 1 143 143 PHE CA C 13 60.710 0.15 . 1 . . . . . . . . 6271 1 672 . 1 1 143 143 PHE CB C 13 37.840 0.15 . 1 . . . . . . . . 6271 1 673 . 1 1 143 143 PHE C C 13 178.350 0.15 . 1 . . . . . . . . 6271 1 674 . 1 1 144 144 MET N N 15 119.435 0.05 . 1 . . . . . . . . 6271 1 675 . 1 1 144 144 MET H H 1 8.669 0.02 . 1 . . . . . . . . 6271 1 676 . 1 1 144 144 MET CA C 13 60.710 0.15 . 1 . . . . . . . . 6271 1 677 . 1 1 144 144 MET CB C 13 34.020 0.15 . 1 . . . . . . . . 6271 1 678 . 1 1 144 144 MET C C 13 177.310 0.15 . 1 . . . . . . . . 6271 1 679 . 1 1 145 145 GLU N N 15 116.562 0.05 . 1 . . . . . . . . 6271 1 680 . 1 1 145 145 GLU H H 1 8.345 0.02 . 1 . . . . . . . . 6271 1 681 . 1 1 145 145 GLU CA C 13 59.880 0.15 . 1 . . . . . . . . 6271 1 682 . 1 1 145 145 GLU CB C 13 29.120 0.15 . 1 . . . . . . . . 6271 1 683 . 1 1 145 145 GLU C C 13 178.340 0.15 . 1 . . . . . . . . 6271 1 684 . 1 1 146 146 SER N N 15 113.154 0.05 . 1 . . . . . . . . 6271 1 685 . 1 1 146 146 SER H H 1 7.351 0.02 . 1 . . . . . . . . 6271 1 686 . 1 1 146 146 SER CA C 13 61.170 0.15 . 1 . . . . . . . . 6271 1 687 . 1 1 146 146 SER CB C 13 62.970 0.15 . 1 . . . . . . . . 6271 1 688 . 1 1 146 146 SER C C 13 175.230 0.15 . 1 . . . . . . . . 6271 1 689 . 1 1 147 147 VAL N N 15 112.730 0.05 . 1 . . . . . . . . 6271 1 690 . 1 1 147 147 VAL H H 1 6.868 0.02 . 1 . . . . . . . . 6271 1 691 . 1 1 147 147 VAL CA C 13 60.380 0.15 . 1 . . . . . . . . 6271 1 692 . 1 1 147 147 VAL CB C 13 32.680 0.15 . 1 . . . . . . . . 6271 1 693 . 1 1 147 147 VAL C C 13 176.060 0.15 . 1 . . . . . . . . 6271 1 694 . 1 1 148 148 LEU N N 15 125.673 0.05 . 1 . . . . . . . . 6271 1 695 . 1 1 148 148 LEU H H 1 7.467 0.02 . 1 . . . . . . . . 6271 1 696 . 1 1 148 148 LEU CA C 13 59.440 0.15 . 1 . . . . . . . . 6271 1 697 . 1 1 148 148 LEU CB C 13 39.810 0.15 . 1 . . . . . . . . 6271 1 698 . 1 1 148 148 LEU C C 13 174.100 0.15 . 1 . . . . . . . . 6271 1 699 . 1 1 149 149 PRO CA C 13 66.490 0.15 . 1 . . . . . . . . 6271 1 700 . 1 1 149 149 PRO CB C 13 30.650 0.15 . 1 . . . . . . . . 6271 1 701 . 1 1 149 149 PRO C C 13 177.850 0.15 . 1 . . . . . . . . 6271 1 702 . 1 1 150 150 THR N N 15 110.912 0.05 . 1 . . . . . . . . 6271 1 703 . 1 1 150 150 THR H H 1 7.050 0.02 . 1 . . . . . . . . 6271 1 704 . 1 1 150 150 THR CA C 13 66.510 0.15 . 1 . . . . . . . . 6271 1 705 . 1 1 150 150 THR CB C 13 68.120 0.15 . 1 . . . . . . . . 6271 1 706 . 1 1 150 150 THR C C 13 176.480 0.15 . 1 . . . . . . . . 6271 1 707 . 1 1 151 151 LEU N N 15 121.614 0.05 . 1 . . . . . . . . 6271 1 708 . 1 1 151 151 LEU H H 1 8.188 0.02 . 1 . . . . . . . . 6271 1 709 . 1 1 151 151 LEU CA C 13 56.940 0.15 . 1 . . . . . . . . 6271 1 710 . 1 1 151 151 LEU CB C 13 41.380 0.15 . 1 . . . . . . . . 6271 1 711 . 1 1 151 151 LEU C C 13 176.560 0.15 . 1 . . . . . . . . 6271 1 712 . 1 1 152 152 TRP N N 15 122.921 0.05 . 1 . . . . . . . . 6271 1 713 . 1 1 152 152 TRP H H 1 8.650 0.02 . 1 . . . . . . . . 6271 1 714 . 1 1 152 152 TRP CA C 13 61.620 0.15 . 1 . . . . . . . . 6271 1 715 . 1 1 152 152 TRP CB C 13 27.360 0.15 . 1 . . . . . . . . 6271 1 716 . 1 1 152 152 TRP C C 13 176.960 0.15 . 1 . . . . . . . . 6271 1 717 . 1 1 153 153 MET N N 15 111.481 0.05 . 1 . . . . . . . . 6271 1 718 . 1 1 153 153 MET H H 1 6.533 0.02 . 1 . . . . . . . . 6271 1 719 . 1 1 153 153 MET CA C 13 57.570 0.15 . 1 . . . . . . . . 6271 1 720 . 1 1 153 153 MET CB C 13 33.390 0.15 . 1 . . . . . . . . 6271 1 721 . 1 1 153 153 MET C C 13 177.720 0.15 . 1 . . . . . . . . 6271 1 722 . 1 1 154 154 LEU N N 15 119.239 0.05 . 1 . . . . . . . . 6271 1 723 . 1 1 154 154 LEU H H 1 7.755 0.02 . 1 . . . . . . . . 6271 1 724 . 1 1 154 154 LEU CA C 13 58.220 0.15 . 1 . . . . . . . . 6271 1 725 . 1 1 154 154 LEU CB C 13 41.160 0.15 . 1 . . . . . . . . 6271 1 726 . 1 1 154 154 LEU C C 13 178.140 0.15 . 1 . . . . . . . . 6271 1 727 . 1 1 155 155 LYS N N 15 116.222 0.05 . 1 . . . . . . . . 6271 1 728 . 1 1 155 155 LYS H H 1 8.427 0.02 . 1 . . . . . . . . 6271 1 729 . 1 1 155 155 LYS CA C 13 59.420 0.15 . 1 . . . . . . . . 6271 1 730 . 1 1 155 155 LYS CB C 13 29.110 0.15 . 1 . . . . . . . . 6271 1 731 . 1 1 155 155 LYS C C 13 176.690 0.15 . 1 . . . . . . . . 6271 1 732 . 1 1 156 156 ASP N N 15 119.690 0.05 . 1 . . . . . . . . 6271 1 733 . 1 1 156 156 ASP H H 1 6.865 0.02 . 1 . . . . . . . . 6271 1 734 . 1 1 156 156 ASP CA C 13 57.580 0.15 . 1 . . . . . . . . 6271 1 735 . 1 1 156 156 ASP CB C 13 40.200 0.15 . 1 . . . . . . . . 6271 1 736 . 1 1 156 156 ASP C C 13 178.350 0.15 . 1 . . . . . . . . 6271 1 737 . 1 1 157 157 TYR N N 15 120.108 0.05 . 1 . . . . . . . . 6271 1 738 . 1 1 157 157 TYR H H 1 7.884 0.02 . 1 . . . . . . . . 6271 1 739 . 1 1 157 157 TYR CA C 13 63.930 0.15 . 1 . . . . . . . . 6271 1 740 . 1 1 157 157 TYR CB C 13 38.070 0.15 . 1 . . . . . . . . 6271 1 741 . 1 1 157 157 TYR C C 13 180.710 0.15 . 1 . . . . . . . . 6271 1 742 . 1 1 158 158 ALA N N 15 124.212 0.05 . 1 . . . . . . . . 6271 1 743 . 1 1 158 158 ALA H H 1 9.537 0.02 . 1 . . . . . . . . 6271 1 744 . 1 1 158 158 ALA CA C 13 55.090 0.15 . 1 . . . . . . . . 6271 1 745 . 1 1 158 158 ALA CB C 13 17.070 0.15 . 1 . . . . . . . . 6271 1 746 . 1 1 158 158 ALA C C 13 178.130 0.15 . 1 . . . . . . . . 6271 1 747 . 1 1 159 159 LEU N N 15 120.125 0.05 . 1 . . . . . . . . 6271 1 748 . 1 1 159 159 LEU H H 1 8.219 0.02 . 1 . . . . . . . . 6271 1 749 . 1 1 159 159 LEU CA C 13 58.600 0.15 . 1 . . . . . . . . 6271 1 750 . 1 1 159 159 LEU CB C 13 41.560 0.15 . 1 . . . . . . . . 6271 1 751 . 1 1 159 159 LEU C C 13 176.690 0.15 . 1 . . . . . . . . 6271 1 752 . 1 1 160 160 GLN N N 15 117.336 0.05 . 1 . . . . . . . . 6271 1 753 . 1 1 160 160 GLN H H 1 8.372 0.02 . 1 . . . . . . . . 6271 1 754 . 1 1 160 160 GLN CA C 13 58.780 0.15 . 1 . . . . . . . . 6271 1 755 . 1 1 160 160 GLN CB C 13 27.370 0.15 . 1 . . . . . . . . 6271 1 756 . 1 1 160 160 GLN C C 13 178.350 0.15 . 1 . . . . . . . . 6271 1 757 . 1 1 161 161 SER N N 15 109.830 0.05 . 1 . . . . . . . . 6271 1 758 . 1 1 161 161 SER H H 1 7.729 0.02 . 1 . . . . . . . . 6271 1 759 . 1 1 161 161 SER CA C 13 59.690 0.15 . 1 . . . . . . . . 6271 1 760 . 1 1 161 161 SER CB C 13 62.970 0.15 . 1 . . . . . . . . 6271 1 761 . 1 1 161 161 SER C C 13 177.210 0.15 . 1 . . . . . . . . 6271 1 762 . 1 1 162 162 GLY N N 15 115.459 0.05 . 1 . . . . . . . . 6271 1 763 . 1 1 162 162 GLY H H 1 8.884 0.02 . 1 . . . . . . . . 6271 1 764 . 1 1 162 162 GLY CA C 13 46.440 0.15 . 1 . . . . . . . . 6271 1 765 . 1 1 162 162 GLY C C 13 174.800 0.15 . 1 . . . . . . . . 6271 1 766 . 1 1 163 163 ALA N N 15 121.758 0.05 . 1 . . . . . . . . 6271 1 767 . 1 1 163 163 ALA H H 1 8.441 0.02 . 1 . . . . . . . . 6271 1 768 . 1 1 163 163 ALA CA C 13 54.910 0.15 . 1 . . . . . . . . 6271 1 769 . 1 1 163 163 ALA CB C 13 17.060 0.15 . 1 . . . . . . . . 6271 1 770 . 1 1 163 163 ALA C C 13 179.380 0.15 . 1 . . . . . . . . 6271 1 771 . 1 1 164 164 GLY N N 15 103.060 0.05 . 1 . . . . . . . . 6271 1 772 . 1 1 164 164 GLY H H 1 6.981 0.02 . 1 . . . . . . . . 6271 1 773 . 1 1 164 164 GLY CA C 13 45.790 0.15 . 1 . . . . . . . . 6271 1 774 . 1 1 164 164 GLY C C 13 174.210 0.15 . 1 . . . . . . . . 6271 1 775 . 1 1 165 165 LEU N N 15 118.378 0.05 . 1 . . . . . . . . 6271 1 776 . 1 1 165 165 LEU H H 1 6.697 0.02 . 1 . . . . . . . . 6271 1 777 . 1 1 165 165 LEU CA C 13 54.990 0.15 . 1 . . . . . . . . 6271 1 778 . 1 1 165 165 LEU CB C 13 42.340 0.15 . 1 . . . . . . . . 6271 1 779 . 1 1 165 165 LEU C C 13 177.730 0.15 . 1 . . . . . . . . 6271 1 780 . 1 1 166 166 ALA N N 15 120.138 0.05 . 1 . . . . . . . . 6271 1 781 . 1 1 166 166 ALA H H 1 7.200 0.02 . 1 . . . . . . . . 6271 1 782 . 1 1 166 166 ALA CA C 13 54.170 0.15 . 1 . . . . . . . . 6271 1 783 . 1 1 166 166 ALA CB C 13 17.430 0.15 . 1 . . . . . . . . 6271 1 784 . 1 1 166 166 ALA C C 13 177.360 0.15 . 1 . . . . . . . . 6271 1 785 . 1 1 167 167 PHE N N 15 113.528 0.05 . 1 . . . . . . . . 6271 1 786 . 1 1 167 167 PHE H H 1 7.210 0.02 . 1 . . . . . . . . 6271 1 787 . 1 1 167 167 PHE CA C 13 54.810 0.15 . 1 . . . . . . . . 6271 1 788 . 1 1 167 167 PHE CB C 13 39.230 0.15 . 1 . . . . . . . . 6271 1 789 . 1 1 167 167 PHE C C 13 175.140 0.15 . 1 . . . . . . . . 6271 1 790 . 1 1 168 168 GLU N N 15 121.375 0.05 . 1 . . . . . . . . 6271 1 791 . 1 1 168 168 GLU H H 1 7.759 0.02 . 1 . . . . . . . . 6271 1 792 . 1 1 168 168 GLU CA C 13 56.200 0.15 . 1 . . . . . . . . 6271 1 793 . 1 1 168 168 GLU CB C 13 29.770 0.15 . 1 . . . . . . . . 6271 1 794 . 1 1 168 168 GLU C C 13 174.930 0.15 . 1 . . . . . . . . 6271 1 795 . 1 1 169 169 HIS N N 15 120.167 0.05 . 1 . . . . . . . . 6271 1 796 . 1 1 169 169 HIS H H 1 8.099 0.02 . 1 . . . . . . . . 6271 1 797 . 1 1 169 169 HIS CA C 13 53.810 0.15 . 1 . . . . . . . . 6271 1 798 . 1 1 169 169 HIS CB C 13 31.250 0.15 . 1 . . . . . . . . 6271 1 799 . 1 1 169 169 HIS C C 13 173.150 0.15 . 1 . . . . . . . . 6271 1 800 . 1 1 170 170 PRO CA C 13 62.790 0.15 . 1 . . . . . . . . 6271 1 801 . 1 1 170 170 PRO CB C 13 31.430 0.15 . 1 . . . . . . . . 6271 1 802 . 1 1 170 170 PRO C C 13 176.760 0.15 . 1 . . . . . . . . 6271 1 803 . 1 1 171 171 VAL N N 15 120.878 0.05 . 1 . . . . . . . . 6271 1 804 . 1 1 171 171 VAL H H 1 8.225 0.02 . 1 . . . . . . . . 6271 1 805 . 1 1 171 171 VAL CA C 13 62.090 0.15 . 1 . . . . . . . . 6271 1 806 . 1 1 171 171 VAL CB C 13 32.420 0.15 . 1 . . . . . . . . 6271 1 807 . 1 1 171 171 VAL C C 13 176.000 0.15 . 1 . . . . . . . . 6271 1 808 . 1 1 172 172 SER N N 15 120.418 0.05 . 1 . . . . . . . . 6271 1 809 . 1 1 172 172 SER H H 1 8.268 0.02 . 1 . . . . . . . . 6271 1 810 . 1 1 172 172 SER CA C 13 58.110 0.15 . 1 . . . . . . . . 6271 1 811 . 1 1 172 172 SER CB C 13 63.500 0.15 . 1 . . . . . . . . 6271 1 812 . 1 1 172 172 SER C C 13 173.180 0.15 . 1 . . . . . . . . 6271 1 813 . 1 1 173 173 LYS N N 15 128.963 0.05 . 1 . . . . . . . . 6271 1 814 . 1 1 173 173 LYS H H 1 7.898 0.02 . 1 . . . . . . . . 6271 1 815 . 1 1 173 173 LYS CA C 13 57.590 0.15 . 1 . . . . . . . . 6271 1 816 . 1 1 173 173 LYS CB C 13 33.000 0.15 . 1 . . . . . . . . 6271 1 817 . 1 1 173 173 LYS C C 13 180.980 0.15 . 1 . . . . . . . . 6271 1 stop_ save_