data_6117 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6117 _Entry.Title ; 1H,13C,15N assignments for ChaB ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-02-27 _Entry.Accession_date 2004-03-01 _Entry.Last_release_date 2004-09-28 _Entry.Original_release_date 2004-09-28 _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 . _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 Michael Osborne . J. . 6117 2 Nadeem Siddiqui . . . 6117 3 Kalle Gehring . . . 6117 4 Mirek Cygler . . . 6117 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6117 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 487 6117 '13C chemical shifts' 263 6117 '15N chemical shifts' 83 6117 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 . . 2004-09-28 2004-02-27 original author . 6117 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6117 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15306028 _Citation.Full_citation . _Citation.Title 'The solution structure of ChaB, a putative membrane ion antiporter regulator from Escherichia coli' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'BMC Struct. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 4 _Citation.Journal_issue 1 _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 9 _Citation.Page_last 9 _Citation.Year 2004 _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 Michael Osborne . J. . 6117 1 2 Nadeem Siddiqui . . . 6117 1 3 P. Iannuzzi . . . 6117 1 4 Kalle Gehring . . . 6117 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 6117 1 'structural genomics' 6117 1 'cation transport regulator' 6117 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Chab _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Chab _Assembly.Entry_ID 6117 _Assembly.ID 1 _Assembly.Name ChaB _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6117 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 ChaB 1 $ChaB . . . native . . . . . 6117 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID ChaB system 6117 1 Chab abbreviation 6117 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'putative cation transport regulator' 6117 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ChaB _Entity.Sf_category entity _Entity.Sf_framecode ChaB _Entity.Entry_ID 6117 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ChaB _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 ; MGSSHHHHHHHHSSGFNPRG SPYKTKSDLPESVKHVLPSH AQDIYKEAFNSAWDQYKDKE DRRDDASREETAHKVAWAAV KHEYAKGDDDKWHKKS ; _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 96 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 'Residue 1-21 come from a tag to help purification' _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 1SG7 . "Nmr Solution Structure Of The Putative Cation Transport Regulator Chab" . . . . . 100.00 96 100.00 100.00 3.81e-61 . . . . 6117 1 2 no DBJ BAA36075 . "predicted cation regulator [Escherichia coli str. K-12 substr. W3110]" . . . . . 78.13 76 100.00 100.00 1.17e-44 . . . . 6117 1 3 no DBJ BAB35145 . "cation transport regulator [Escherichia coli O157:H7 str. Sakai]" . . . . . 78.13 76 100.00 100.00 1.17e-44 . . . . 6117 1 4 no DBJ BAG76794 . "cation transport regulator [Escherichia coli SE11]" . . . . . 78.13 76 98.67 100.00 5.36e-44 . . . . 6117 1 5 no DBJ BAI25032 . "cation transport regulator ChaB [Escherichia coli O26:H11 str. 11368]" . . . . . 78.13 76 98.67 100.00 5.36e-44 . . . . 6117 1 6 no DBJ BAI30156 . "cation transport regulator ChaB [Escherichia coli O103:H2 str. 12009]" . . . . . 78.13 76 98.67 100.00 5.36e-44 . . . . 6117 1 7 no EMBL CAP75757 . "Cation transport regulator chaB [Escherichia coli LF82]" . . . . . 78.13 76 98.67 98.67 3.87e-44 . . . . 6117 1 8 no EMBL CAQ31722 . "predicted cation transport regulator [Escherichia coli BL21(DE3)]" . . . . . 78.13 76 100.00 100.00 1.17e-44 . . . . 6117 1 9 no EMBL CAQ98098 . "putative conserved cation transport regulator [Escherichia coli IAI1]" . . . . . 78.13 76 98.67 100.00 5.36e-44 . . . . 6117 1 10 no EMBL CAR02612 . "putative conserved cation transport regulator [Escherichia coli S88]" . . . . . 78.13 76 100.00 100.00 1.17e-44 . . . . 6117 1 11 no EMBL CAR07566 . "putative conserved cation transport regulator [Escherichia coli ED1a]" . . . . . 78.13 76 98.67 98.67 3.87e-44 . . . . 6117 1 12 no GB AAA20199 . "cation transport regulator [Escherichia coli]" . . . . . 78.13 76 100.00 100.00 1.17e-44 . . . . 6117 1 13 no GB AAC74301 . "cation transport regulator [Escherichia coli str. K-12 substr. MG1655]" . . . . . 78.13 76 100.00 100.00 1.17e-44 . . . . 6117 1 14 no GB AAG56077 . "cation transport regulator [Escherichia coli O157:H7 str. EDL933]" . . . . . 78.13 76 100.00 100.00 1.17e-44 . . . . 6117 1 15 no GB AAN42833 . "cation transport regulator [Shigella flexneri 2a str. 301]" . . . . . 78.13 76 100.00 100.00 1.17e-44 . . . . 6117 1 16 no GB AAN80144 . "Cation transport regulator chaB [Escherichia coli CFT073]" . . . . . 78.13 76 100.00 100.00 1.17e-44 . . . . 6117 1 17 no REF NP_287465 . "cation transport regulator [Escherichia coli O157:H7 str. EDL933]" . . . . . 78.13 76 100.00 100.00 1.17e-44 . . . . 6117 1 18 no REF NP_309749 . "cation transport regulator [Escherichia coli O157:H7 str. Sakai]" . . . . . 78.13 76 100.00 100.00 1.17e-44 . . . . 6117 1 19 no REF NP_415735 . "cation transport regulator [Escherichia coli str. K-12 substr. MG1655]" . . . . . 78.13 76 100.00 100.00 1.17e-44 . . . . 6117 1 20 no REF NP_707126 . "cation transport regulator [Shigella flexneri 2a str. 301]" . . . . . 78.13 76 100.00 100.00 1.17e-44 . . . . 6117 1 21 no REF NP_753582 . "cation transport regulator [Escherichia coli CFT073]" . . . . . 78.13 76 100.00 100.00 1.17e-44 . . . . 6117 1 22 no SP P0AE63 . "RecName: Full=Cation transport regulator ChaB [Escherichia coli K-12]" . . . . . 78.13 76 100.00 100.00 1.17e-44 . . . . 6117 1 23 no SP P0AE64 . "RecName: Full=Cation transport regulator ChaB [Escherichia coli CFT073]" . . . . . 78.13 76 100.00 100.00 1.17e-44 . . . . 6117 1 24 no SP P0AE65 . "RecName: Full=Cation transport regulator ChaB [Escherichia coli O157:H7]" . . . . . 78.13 76 100.00 100.00 1.17e-44 . . . . 6117 1 25 no SP P0AE66 . "RecName: Full=Cation transport regulator ChaB [Shigella flexneri]" . . . . . 78.13 76 100.00 100.00 1.17e-44 . . . . 6117 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ChaB common 6117 1 ChaB abbreviation 6117 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 -14 MET . 6117 1 2 -13 GLY . 6117 1 3 -12 SER . 6117 1 4 -11 SER . 6117 1 5 -10 HIS . 6117 1 6 -9 HIS . 6117 1 7 -8 HIS . 6117 1 8 -7 HIS . 6117 1 9 -6 HIS . 6117 1 10 -5 HIS . 6117 1 11 -4 HIS . 6117 1 12 -3 HIS . 6117 1 13 -2 SER . 6117 1 14 -1 SER . 6117 1 15 1 GLY . 6117 1 16 2 PHE . 6117 1 17 3 ASN . 6117 1 18 4 PRO . 6117 1 19 5 ARG . 6117 1 20 6 GLY . 6117 1 21 7 SER . 6117 1 22 8 PRO . 6117 1 23 9 TYR . 6117 1 24 10 LYS . 6117 1 25 11 THR . 6117 1 26 12 LYS . 6117 1 27 13 SER . 6117 1 28 14 ASP . 6117 1 29 15 LEU . 6117 1 30 16 PRO . 6117 1 31 17 GLU . 6117 1 32 18 SER . 6117 1 33 19 VAL . 6117 1 34 20 LYS . 6117 1 35 21 HIS . 6117 1 36 22 VAL . 6117 1 37 23 LEU . 6117 1 38 24 PRO . 6117 1 39 25 SER . 6117 1 40 26 HIS . 6117 1 41 27 ALA . 6117 1 42 28 GLN . 6117 1 43 29 ASP . 6117 1 44 30 ILE . 6117 1 45 31 TYR . 6117 1 46 32 LYS . 6117 1 47 33 GLU . 6117 1 48 34 ALA . 6117 1 49 35 PHE . 6117 1 50 36 ASN . 6117 1 51 37 SER . 6117 1 52 38 ALA . 6117 1 53 39 TRP . 6117 1 54 40 ASP . 6117 1 55 41 GLN . 6117 1 56 42 TYR . 6117 1 57 43 LYS . 6117 1 58 44 ASP . 6117 1 59 45 LYS . 6117 1 60 46 GLU . 6117 1 61 47 ASP . 6117 1 62 48 ARG . 6117 1 63 49 ARG . 6117 1 64 50 ASP . 6117 1 65 51 ASP . 6117 1 66 52 ALA . 6117 1 67 53 SER . 6117 1 68 54 ARG . 6117 1 69 55 GLU . 6117 1 70 56 GLU . 6117 1 71 57 THR . 6117 1 72 58 ALA . 6117 1 73 59 HIS . 6117 1 74 60 LYS . 6117 1 75 61 VAL . 6117 1 76 62 ALA . 6117 1 77 63 TRP . 6117 1 78 64 ALA . 6117 1 79 65 ALA . 6117 1 80 66 VAL . 6117 1 81 67 LYS . 6117 1 82 68 HIS . 6117 1 83 69 GLU . 6117 1 84 70 TYR . 6117 1 85 71 ALA . 6117 1 86 72 LYS . 6117 1 87 73 GLY . 6117 1 88 74 ASP . 6117 1 89 75 ASP . 6117 1 90 76 ASP . 6117 1 91 77 LYS . 6117 1 92 78 TRP . 6117 1 93 79 HIS . 6117 1 94 80 LYS . 6117 1 95 81 LYS . 6117 1 96 82 SER . 6117 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 6117 1 . GLY 2 2 6117 1 . SER 3 3 6117 1 . SER 4 4 6117 1 . HIS 5 5 6117 1 . HIS 6 6 6117 1 . HIS 7 7 6117 1 . HIS 8 8 6117 1 . HIS 9 9 6117 1 . HIS 10 10 6117 1 . HIS 11 11 6117 1 . HIS 12 12 6117 1 . SER 13 13 6117 1 . SER 14 14 6117 1 . GLY 15 15 6117 1 . PHE 16 16 6117 1 . ASN 17 17 6117 1 . PRO 18 18 6117 1 . ARG 19 19 6117 1 . GLY 20 20 6117 1 . SER 21 21 6117 1 . PRO 22 22 6117 1 . TYR 23 23 6117 1 . LYS 24 24 6117 1 . THR 25 25 6117 1 . LYS 26 26 6117 1 . SER 27 27 6117 1 . ASP 28 28 6117 1 . LEU 29 29 6117 1 . PRO 30 30 6117 1 . GLU 31 31 6117 1 . SER 32 32 6117 1 . VAL 33 33 6117 1 . LYS 34 34 6117 1 . HIS 35 35 6117 1 . VAL 36 36 6117 1 . LEU 37 37 6117 1 . PRO 38 38 6117 1 . SER 39 39 6117 1 . HIS 40 40 6117 1 . ALA 41 41 6117 1 . GLN 42 42 6117 1 . ASP 43 43 6117 1 . ILE 44 44 6117 1 . TYR 45 45 6117 1 . LYS 46 46 6117 1 . GLU 47 47 6117 1 . ALA 48 48 6117 1 . PHE 49 49 6117 1 . ASN 50 50 6117 1 . SER 51 51 6117 1 . ALA 52 52 6117 1 . TRP 53 53 6117 1 . ASP 54 54 6117 1 . GLN 55 55 6117 1 . TYR 56 56 6117 1 . LYS 57 57 6117 1 . ASP 58 58 6117 1 . LYS 59 59 6117 1 . GLU 60 60 6117 1 . ASP 61 61 6117 1 . ARG 62 62 6117 1 . ARG 63 63 6117 1 . ASP 64 64 6117 1 . ASP 65 65 6117 1 . ALA 66 66 6117 1 . SER 67 67 6117 1 . ARG 68 68 6117 1 . GLU 69 69 6117 1 . GLU 70 70 6117 1 . THR 71 71 6117 1 . ALA 72 72 6117 1 . HIS 73 73 6117 1 . LYS 74 74 6117 1 . VAL 75 75 6117 1 . ALA 76 76 6117 1 . TRP 77 77 6117 1 . ALA 78 78 6117 1 . ALA 79 79 6117 1 . VAL 80 80 6117 1 . LYS 81 81 6117 1 . HIS 82 82 6117 1 . GLU 83 83 6117 1 . TYR 84 84 6117 1 . ALA 85 85 6117 1 . LYS 86 86 6117 1 . GLY 87 87 6117 1 . ASP 88 88 6117 1 . ASP 89 89 6117 1 . ASP 90 90 6117 1 . LYS 91 91 6117 1 . TRP 92 92 6117 1 . HIS 93 93 6117 1 . LYS 94 94 6117 1 . LYS 95 95 6117 1 . SER 96 96 6117 1 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 6117 _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 $ChaB . 562 . . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . pet-15b . . . . . . 6117 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 6117 _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 $ChaB . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . 'high expression levels' . . 6117 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6117 _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 ChaB '[U-13C; U-15N]' . . 1 $ChaB . . . 1 2 mM . . . . 6117 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6117 _Sample.ID 2 _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 ChaB [U-15N] . . 1 $ChaB . . 1.2 . . mM . . . . 6117 2 stop_ save_ ####################### # Sample conditions # ####################### save_Cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Cond_1 _Sample_condition_list.Entry_ID 6117 _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 pH 6.3 0.1 pH 6117 1 temperature 303 0.2 K 6117 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 6117 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'with Cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6117 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity-plus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6117 _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 NMR_spectrometer_1 Bruker Avance . 600 'with Cryoprobe' . . 6117 1 2 NMR_spectrometer_2 Varian Unity-plus . 800 . . . 6117 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 6117 _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 CBCA(CON)NH . . . . . . . . . . . . . . . . 1 $Cond_1 . . . . . . . . . . . . . . . . . . . . . 6117 1 2 HNCACB . . . . . . . . . . . . . . . . 1 $Cond_1 . . . . . . . . . . . . . . . . . . . . . 6117 1 3 C(CO)NH-TOCSY . . . . . . . . . . . . . . . . 1 $Cond_1 . . . . . . . . . . . . . . . . . . . . . 6117 1 4 H(CCO)NH-TOCSY . . . . . . . . . . . . . . . . 1 $Cond_1 . . . . . . . . . . . . . . . . . . . . . 6117 1 5 HBHA(CBCACO)NH . . . . . . . . . . . . . . . . 1 $Cond_1 . . . . . . . . . . . . . . . . . . . . . 6117 1 6 HCCH-TOCSY . . . . . . . . . . . . . . . . 1 $Cond_1 . . . . . . . . . . . . . . . . . . . . . 6117 1 7 '15N/13C-edited NOESY' . . . . . . . . . . . . . . . . 1 $Cond_1 . . . . . . . . . . . . . . . . . . . . . 6117 1 8 '13C-13C-edited NOESY' . . . . . . . . . . . . . . . . 1 $Cond_1 . . . . . . . . . . . . . . . . . . . . . 6117 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6117 _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6117 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6117 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6117 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_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_1 _Assigned_chem_shift_list.Entry_ID 6117 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . 6117 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 15 15 GLY CA C 13 45.21 0.25 . 1 . . . . 1 . . . 6117 1 2 . 1 1 15 15 GLY HA3 H 1 3.92 0.03 . 2 . . . . 1 . . . 6117 1 3 . 1 1 16 16 PHE N N 15 120.10 0.15 . 1 . . . . 2 . . . 6117 1 4 . 1 1 16 16 PHE H H 1 8.06 0.03 . 1 . . . . 2 . . . 6117 1 5 . 1 1 16 16 PHE CA C 13 57.52 0.25 . 1 . . . . 2 . . . 6117 1 6 . 1 1 16 16 PHE HA H 1 4.59 0.03 . 1 . . . . 2 . . . 6117 1 7 . 1 1 16 16 PHE CB C 13 39.76 0.25 . 1 . . . . 2 . . . 6117 1 8 . 1 1 16 16 PHE HB3 H 1 3.01 0.03 . 2 . . . . 2 . . . 6117 1 9 . 1 1 17 17 ASN N N 15 122.89 0.15 . 1 . . . . 3 . . . 6117 1 10 . 1 1 17 17 ASN H H 1 8.45 0.03 . 1 . . . . 3 . . . 6117 1 11 . 1 1 17 17 ASN CA C 13 50.85 0.25 . 1 . . . . 3 . . . 6117 1 12 . 1 1 17 17 ASN HA H 1 4.93 0.03 . 1 . . . . 3 . . . 6117 1 13 . 1 1 17 17 ASN CB C 13 39.30 0.25 . 1 . . . . 3 . . . 6117 1 14 . 1 1 17 17 ASN HB3 H 1 2.78 0.03 . 2 . . . . 3 . . . 6117 1 15 . 1 1 17 17 ASN HB2 H 1 2.62 0.03 . 2 . . . . 3 . . . 6117 1 16 . 1 1 17 17 ASN ND2 N 15 112.79 0.15 . 1 . . . . 3 . . . 6117 1 17 . 1 1 17 17 ASN HD21 H 1 7.59 0.03 . 2 . . . . 3 . . . 6117 1 18 . 1 1 17 17 ASN HD22 H 1 6.90 0.03 . 2 . . . . 3 . . . 6117 1 19 . 1 1 18 18 PRO CA C 13 63.25 0.25 . 1 . . . . 4 . . . 6117 1 20 . 1 1 18 18 PRO HA H 1 4.38 0.03 . 1 . . . . 4 . . . 6117 1 21 . 1 1 18 18 PRO CB C 13 32.11 0.25 . 1 . . . . 4 . . . 6117 1 22 . 1 1 18 18 PRO HB3 H 1 2.27 0.03 . 2 . . . . 4 . . . 6117 1 23 . 1 1 18 18 PRO HB2 H 1 1.97 0.03 . 2 . . . . 4 . . . 6117 1 24 . 1 1 18 18 PRO CG C 13 26.97 0.25 . 1 . . . . 4 . . . 6117 1 25 . 1 1 18 18 PRO HG3 H 1 1.98 0.03 . 2 . . . . 4 . . . 6117 1 26 . 1 1 18 18 PRO CD C 13 50.51 0.25 . 1 . . . . 4 . . . 6117 1 27 . 1 1 18 18 PRO HD3 H 1 3.68 0.03 . 2 . . . . 4 . . . 6117 1 28 . 1 1 18 18 PRO HD2 H 1 3.52 0.03 . 2 . . . . 4 . . . 6117 1 29 . 1 1 19 19 ARG N N 15 120.89 0.15 . 1 . . . . 5 . . . 6117 1 30 . 1 1 19 19 ARG H H 1 8.50 0.03 . 1 . . . . 5 . . . 6117 1 31 . 1 1 19 19 ARG CA C 13 56.25 0.25 . 1 . . . . 5 . . . 6117 1 32 . 1 1 19 19 ARG HA H 1 4.36 0.03 . 1 . . . . 5 . . . 6117 1 33 . 1 1 19 19 ARG CB C 13 30.82 0.25 . 1 . . . . 5 . . . 6117 1 34 . 1 1 19 19 ARG HB3 H 1 1.94 0.03 . 2 . . . . 5 . . . 6117 1 35 . 1 1 19 19 ARG HB2 H 1 1.81 0.03 . 2 . . . . 5 . . . 6117 1 36 . 1 1 19 19 ARG CG C 13 27.02 0.25 . 1 . . . . 5 . . . 6117 1 37 . 1 1 19 19 ARG HG3 H 1 1.66 0.03 . 2 . . . . 5 . . . 6117 1 38 . 1 1 19 19 ARG CD C 13 43.14 0.25 . 1 . . . . 5 . . . 6117 1 39 . 1 1 19 19 ARG HD3 H 1 3.17 0.03 . 2 . . . . 5 . . . 6117 1 40 . 1 1 20 20 GLY N N 15 109.72 0.15 . 1 . . . . 6 . . . 6117 1 41 . 1 1 20 20 GLY H H 1 8.38 0.03 . 1 . . . . 6 . . . 6117 1 42 . 1 1 20 20 GLY CA C 13 44.71 0.25 . 1 . . . . 6 . . . 6117 1 43 . 1 1 20 20 GLY HA3 H 1 4.16 0.03 . 2 . . . . 6 . . . 6117 1 44 . 1 1 20 20 GLY HA2 H 1 3.89 0.03 . 2 . . . . 6 . . . 6117 1 45 . 1 1 21 21 SER N N 15 115.67 0.15 . 1 . . . . 7 . . . 6117 1 46 . 1 1 21 21 SER H H 1 8.12 0.03 . 1 . . . . 7 . . . 6117 1 47 . 1 1 21 21 SER CA C 13 55.70 0.25 . 1 . . . . 7 . . . 6117 1 48 . 1 1 21 21 SER HA H 1 3.72 0.03 . 1 . . . . 7 . . . 6117 1 49 . 1 1 21 21 SER CB C 13 63.32 0.25 . 1 . . . . 7 . . . 6117 1 50 . 1 1 21 21 SER HB3 H 1 3.52 0.03 . 2 . . . . 7 . . . 6117 1 51 . 1 1 21 21 SER HB2 H 1 3.47 0.03 . 2 . . . . 7 . . . 6117 1 52 . 1 1 22 22 PRO CA C 13 63.32 0.25 . 1 . . . . 8 . . . 6117 1 53 . 1 1 22 22 PRO HA H 1 3.86 0.03 . 1 . . . . 8 . . . 6117 1 54 . 1 1 22 22 PRO CB C 13 31.50 0.25 . 1 . . . . 8 . . . 6117 1 55 . 1 1 22 22 PRO HB3 H 1 1.57 0.03 . 2 . . . . 8 . . . 6117 1 56 . 1 1 22 22 PRO HB2 H 1 1.12 0.03 . 2 . . . . 8 . . . 6117 1 57 . 1 1 22 22 PRO CG C 13 26.30 0.25 . 1 . . . . 8 . . . 6117 1 58 . 1 1 22 22 PRO HG3 H 1 0.92 0.03 . 2 . . . . 8 . . . 6117 1 59 . 1 1 22 22 PRO HG2 H 1 1.12 0.03 . 2 . . . . 8 . . . 6117 1 60 . 1 1 22 22 PRO CD C 13 49.92 0.25 . 1 . . . . 8 . . . 6117 1 61 . 1 1 22 22 PRO HD3 H 1 3.00 0.03 . 2 . . . . 8 . . . 6117 1 62 . 1 1 22 22 PRO HD2 H 1 2.72 0.03 . 2 . . . . 8 . . . 6117 1 63 . 1 1 23 23 TYR N N 15 117.98 0.15 . 1 . . . . 9 . . . 6117 1 64 . 1 1 23 23 TYR H H 1 7.98 0.03 . 1 . . . . 9 . . . 6117 1 65 . 1 1 23 23 TYR CA C 13 55.36 0.25 . 1 . . . . 9 . . . 6117 1 66 . 1 1 23 23 TYR HA H 1 4.76 0.03 . 1 . . . . 9 . . . 6117 1 67 . 1 1 23 23 TYR CB C 13 37.70 0.25 . 1 . . . . 9 . . . 6117 1 68 . 1 1 23 23 TYR HB3 H 1 2.75 0.03 . 2 . . . . 9 . . . 6117 1 69 . 1 1 23 23 TYR HB2 H 1 2.59 0.03 . 2 . . . . 9 . . . 6117 1 70 . 1 1 23 23 TYR CD1 C 13 132.07 0.25 . 2 . . . . 9 . . . 6117 1 71 . 1 1 23 23 TYR HD1 H 1 6.43 0.03 . 2 . . . . 9 . . . 6117 1 72 . 1 1 23 23 TYR CE1 C 13 117.80 0.25 . 2 . . . . 9 . . . 6117 1 73 . 1 1 23 23 TYR HE1 H 1 5.87 0.03 . 2 . . . . 9 . . . 6117 1 74 . 1 1 24 24 LYS N N 15 125.44 0.15 . 1 . . . . 10 . . . 6117 1 75 . 1 1 24 24 LYS H H 1 9.07 0.03 . 1 . . . . 10 . . . 6117 1 76 . 1 1 24 24 LYS CA C 13 58.20 0.25 . 1 . . . . 10 . . . 6117 1 77 . 1 1 24 24 LYS HA H 1 4.19 0.03 . 1 . . . . 10 . . . 6117 1 78 . 1 1 24 24 LYS CB C 13 32.75 0.25 . 1 . . . . 10 . . . 6117 1 79 . 1 1 24 24 LYS HB3 H 1 1.90 0.03 . 2 . . . . 10 . . . 6117 1 80 . 1 1 24 24 LYS CG C 13 25.13 0.25 . 1 . . . . 10 . . . 6117 1 81 . 1 1 24 24 LYS HG3 H 1 1.46 0.03 . 2 . . . . 10 . . . 6117 1 82 . 1 1 24 24 LYS HG2 H 1 1.41 0.03 . 2 . . . . 10 . . . 6117 1 83 . 1 1 24 24 LYS CD C 13 28.59 0.25 . 1 . . . . 10 . . . 6117 1 84 . 1 1 24 24 LYS HD3 H 1 1.65 0.03 . 2 . . . . 10 . . . 6117 1 85 . 1 1 24 24 LYS CE C 13 42.03 0.25 . 1 . . . . 10 . . . 6117 1 86 . 1 1 24 24 LYS HE3 H 1 2.98 0.03 . 2 . . . . 10 . . . 6117 1 87 . 1 1 25 25 THR N N 15 108.48 0.15 . 1 . . . . 11 . . . 6117 1 88 . 1 1 25 25 THR H H 1 8.11 0.03 . 1 . . . . 11 . . . 6117 1 89 . 1 1 25 25 THR CA C 13 59.23 0.25 . 1 . . . . 11 . . . 6117 1 90 . 1 1 25 25 THR HA H 1 4.66 0.03 . 1 . . . . 11 . . . 6117 1 91 . 1 1 25 25 THR CB C 13 72.52 0.25 . 1 . . . . 11 . . . 6117 1 92 . 1 1 25 25 THR HB H 1 4.43 0.03 . 1 . . . . 11 . . . 6117 1 93 . 1 1 25 25 THR CG2 C 13 21.14 0.25 . 1 . . . . 11 . . . 6117 1 94 . 1 1 25 25 THR HG21 H 1 1.15 0.03 . 1 . . . . 11 . . . 6117 1 95 . 1 1 25 25 THR HG22 H 1 1.15 0.03 . 1 . . . . 11 . . . 6117 1 96 . 1 1 25 25 THR HG23 H 1 1.15 0.03 . 1 . . . . 11 . . . 6117 1 97 . 1 1 26 26 LYS N N 15 120.60 0.15 . 1 . . . . 12 . . . 6117 1 98 . 1 1 26 26 LYS H H 1 8.99 0.03 . 1 . . . . 12 . . . 6117 1 99 . 1 1 26 26 LYS CA C 13 59.18 0.25 . 1 . . . . 12 . . . 6117 1 100 . 1 1 26 26 LYS HA H 1 3.75 0.03 . 1 . . . . 12 . . . 6117 1 101 . 1 1 26 26 LYS CB C 13 31.21 0.25 . 1 . . . . 12 . . . 6117 1 102 . 1 1 26 26 LYS HB3 H 1 1.82 0.03 . 2 . . . . 12 . . . 6117 1 103 . 1 1 26 26 LYS HB2 H 1 1.75 0.03 . 2 . . . . 12 . . . 6117 1 104 . 1 1 26 26 LYS CG C 13 24.52 0.25 . 1 . . . . 12 . . . 6117 1 105 . 1 1 26 26 LYS HG3 H 1 1.41 0.03 . 2 . . . . 12 . . . 6117 1 106 . 1 1 26 26 LYS HG2 H 1 1.29 0.03 . 2 . . . . 12 . . . 6117 1 107 . 1 1 26 26 LYS CD C 13 29.31 0.25 . 1 . . . . 12 . . . 6117 1 108 . 1 1 26 26 LYS HD3 H 1 1.57 0.03 . 2 . . . . 12 . . . 6117 1 109 . 1 1 26 26 LYS CE C 13 41.37 0.25 . 1 . . . . 12 . . . 6117 1 110 . 1 1 26 26 LYS HE3 H 1 2.89 0.03 . 2 . . . . 12 . . . 6117 1 111 . 1 1 27 27 SER N N 15 112.51 0.15 . 1 . . . . 13 . . . 6117 1 112 . 1 1 27 27 SER H H 1 7.82 0.03 . 1 . . . . 13 . . . 6117 1 113 . 1 1 27 27 SER CA C 13 60.40 0.25 . 1 . . . . 13 . . . 6117 1 114 . 1 1 27 27 SER HA H 1 4.01 0.03 . 1 . . . . 13 . . . 6117 1 115 . 1 1 27 27 SER CB C 13 62.75 0.25 . 1 . . . . 13 . . . 6117 1 116 . 1 1 27 27 SER HB3 H 1 3.80 0.03 . 2 . . . . 13 . . . 6117 1 117 . 1 1 28 28 ASP N N 15 118.84 0.15 . 1 . . . . 14 . . . 6117 1 118 . 1 1 28 28 ASP H H 1 7.40 0.03 . 1 . . . . 14 . . . 6117 1 119 . 1 1 28 28 ASP CA C 13 55.25 0.25 . 1 . . . . 14 . . . 6117 1 120 . 1 1 28 28 ASP HA H 1 4.47 0.03 . 1 . . . . 14 . . . 6117 1 121 . 1 1 28 28 ASP CB C 13 43.00 0.25 . 1 . . . . 14 . . . 6117 1 122 . 1 1 28 28 ASP HB3 H 1 3.07 0.03 . 2 . . . . 14 . . . 6117 1 123 . 1 1 28 28 ASP HB2 H 1 2.79 0.03 . 2 . . . . 14 . . . 6117 1 124 . 1 1 29 29 LEU N N 15 117.36 0.15 . 1 . . . . 15 . . . 6117 1 125 . 1 1 29 29 LEU H H 1 7.01 0.03 . 1 . . . . 15 . . . 6117 1 126 . 1 1 29 29 LEU CA C 13 53.20 0.25 . 1 . . . . 15 . . . 6117 1 127 . 1 1 29 29 LEU HA H 1 3.49 0.03 . 1 . . . . 15 . . . 6117 1 128 . 1 1 29 29 LEU CB C 13 40.59 0.25 . 1 . . . . 15 . . . 6117 1 129 . 1 1 29 29 LEU HB3 H 1 1.44 0.03 . 2 . . . . 15 . . . 6117 1 130 . 1 1 29 29 LEU HB2 H 1 0.65 0.03 . 2 . . . . 15 . . . 6117 1 131 . 1 1 29 29 LEU HG H 1 1.06 0.03 . 1 . . . . 15 . . . 6117 1 132 . 1 1 29 29 LEU CD1 C 13 25.37 0.25 . 2 . . . . 15 . . . 6117 1 133 . 1 1 29 29 LEU HD11 H 1 0.61 0.03 . 4 . . . . 15 . . . 6117 1 134 . 1 1 29 29 LEU HD12 H 1 0.61 0.03 . 4 . . . . 15 . . . 6117 1 135 . 1 1 29 29 LEU HD13 H 1 0.61 0.03 . 4 . . . . 15 . . . 6117 1 136 . 1 1 29 29 LEU CD2 C 13 22.33 0.25 . 2 . . . . 15 . . . 6117 1 137 . 1 1 29 29 LEU HD21 H 1 0.03 0.03 . 4 . . . . 15 . . . 6117 1 138 . 1 1 29 29 LEU HD22 H 1 0.03 0.03 . 4 . . . . 15 . . . 6117 1 139 . 1 1 29 29 LEU HD23 H 1 0.03 0.03 . 4 . . . . 15 . . . 6117 1 140 . 1 1 30 30 PRO CA C 13 62.59 0.25 . 1 . . . . 16 . . . 6117 1 141 . 1 1 30 30 PRO HA H 1 4.42 0.03 . 1 . . . . 16 . . . 6117 1 142 . 1 1 30 30 PRO CB C 13 32.20 0.25 . 1 . . . . 16 . . . 6117 1 143 . 1 1 30 30 PRO HB3 H 1 2.45 0.03 . 2 . . . . 16 . . . 6117 1 144 . 1 1 30 30 PRO HB2 H 1 1.70 0.03 . 2 . . . . 16 . . . 6117 1 145 . 1 1 30 30 PRO CG C 13 28.16 0.25 . 1 . . . . 16 . . . 6117 1 146 . 1 1 30 30 PRO HG3 H 1 2.12 0.03 . 2 . . . . 16 . . . 6117 1 147 . 1 1 30 30 PRO HG2 H 1 1.87 0.03 . 2 . . . . 16 . . . 6117 1 148 . 1 1 30 30 PRO CD C 13 49.60 0.25 . 1 . . . . 16 . . . 6117 1 149 . 1 1 30 30 PRO HD3 H 1 3.49 0.03 . 2 . . . . 16 . . . 6117 1 150 . 1 1 30 30 PRO HD2 H 1 2.76 0.03 . 2 . . . . 16 . . . 6117 1 151 . 1 1 31 31 GLU N N 15 124.94 0.15 . 1 . . . . 17 . . . 6117 1 152 . 1 1 31 31 GLU H H 1 9.03 0.03 . 1 . . . . 17 . . . 6117 1 153 . 1 1 31 31 GLU CA C 13 59.81 0.25 . 1 . . . . 17 . . . 6117 1 154 . 1 1 31 31 GLU HA H 1 3.69 0.03 . 1 . . . . 17 . . . 6117 1 155 . 1 1 31 31 GLU CB C 13 29.10 0.25 . 1 . . . . 17 . . . 6117 1 156 . 1 1 31 31 GLU HB3 H 1 2.00 0.03 . 2 . . . . 17 . . . 6117 1 157 . 1 1 31 31 GLU HB2 H 1 1.91 0.03 . 2 . . . . 17 . . . 6117 1 158 . 1 1 31 31 GLU CG C 13 35.97 0.25 . 1 . . . . 17 . . . 6117 1 159 . 1 1 31 31 GLU HG3 H 1 2.30 0.03 . 2 . . . . 17 . . . 6117 1 160 . 1 1 32 32 SER N N 15 111.54 0.15 . 1 . . . . 18 . . . 6117 1 161 . 1 1 32 32 SER H H 1 8.44 0.03 . 1 . . . . 18 . . . 6117 1 162 . 1 1 32 32 SER CA C 13 60.35 0.25 . 1 . . . . 18 . . . 6117 1 163 . 1 1 32 32 SER HA H 1 4.09 0.03 . 1 . . . . 18 . . . 6117 1 164 . 1 1 32 32 SER CB C 13 61.70 0.25 . 1 . . . . 18 . . . 6117 1 165 . 1 1 32 32 SER HB3 H 1 3.92 0.03 . 2 . . . . 18 . . . 6117 1 166 . 1 1 33 33 VAL N N 15 121.39 0.15 . 1 . . . . 19 . . . 6117 1 167 . 1 1 33 33 VAL H H 1 6.88 0.03 . 1 . . . . 19 . . . 6117 1 168 . 1 1 33 33 VAL CA C 13 65.00 0.25 . 1 . . . . 19 . . . 6117 1 169 . 1 1 33 33 VAL HA H 1 3.61 0.03 . 1 . . . . 19 . . . 6117 1 170 . 1 1 33 33 VAL CB C 13 31.96 0.25 . 1 . . . . 19 . . . 6117 1 171 . 1 1 33 33 VAL HB H 1 1.54 0.03 . 1 . . . . 19 . . . 6117 1 172 . 1 1 33 33 VAL CG2 C 13 21.90 0.25 . 2 . . . . 19 . . . 6117 1 173 . 1 1 33 33 VAL HG21 H 1 0.49 0.03 . 4 . . . . 19 . . . 6117 1 174 . 1 1 33 33 VAL HG22 H 1 0.49 0.03 . 4 . . . . 19 . . . 6117 1 175 . 1 1 33 33 VAL HG23 H 1 0.49 0.03 . 4 . . . . 19 . . . 6117 1 176 . 1 1 33 33 VAL CG1 C 13 21.01 0.25 . 2 . . . . 19 . . . 6117 1 177 . 1 1 33 33 VAL HG11 H 1 -0.23 0.03 . 4 . . . . 19 . . . 6117 1 178 . 1 1 33 33 VAL HG12 H 1 -0.23 0.03 . 4 . . . . 19 . . . 6117 1 179 . 1 1 33 33 VAL HG13 H 1 -0.23 0.03 . 4 . . . . 19 . . . 6117 1 180 . 1 1 34 34 LYS N N 15 116.92 0.15 . 1 . . . . 20 . . . 6117 1 181 . 1 1 34 34 LYS H H 1 7.64 0.03 . 1 . . . . 20 . . . 6117 1 182 . 1 1 34 34 LYS CA C 13 59.50 0.25 . 1 . . . . 20 . . . 6117 1 183 . 1 1 34 34 LYS HA H 1 3.59 0.03 . 1 . . . . 20 . . . 6117 1 184 . 1 1 34 34 LYS CB C 13 31.99 0.25 . 1 . . . . 20 . . . 6117 1 185 . 1 1 34 34 LYS HB3 H 1 1.56 0.03 . 2 . . . . 20 . . . 6117 1 186 . 1 1 34 34 LYS CG C 13 25.76 0.25 . 1 . . . . 20 . . . 6117 1 187 . 1 1 34 34 LYS HG3 H 1 1.09 0.03 . 2 . . . . 20 . . . 6117 1 188 . 1 1 34 34 LYS HG2 H 1 1.04 0.03 . 2 . . . . 20 . . . 6117 1 189 . 1 1 34 34 LYS CD C 13 29.24 0.25 . 1 . . . . 20 . . . 6117 1 190 . 1 1 34 34 LYS HD3 H 1 1.70 0.03 . 2 . . . . 20 . . . 6117 1 191 . 1 1 34 34 LYS CE C 13 41.45 0.25 . 1 . . . . 20 . . . 6117 1 192 . 1 1 34 34 LYS HE3 H 1 2.72 0.03 . 2 . . . . 20 . . . 6117 1 193 . 1 1 34 34 LYS HE2 H 1 2.90 0.03 . 2 . . . . 20 . . . 6117 1 194 . 1 1 35 35 HIS N N 15 111.58 0.15 . 1 . . . . 21 . . . 6117 1 195 . 1 1 35 35 HIS H H 1 8.11 0.03 . 1 . . . . 21 . . . 6117 1 196 . 1 1 35 35 HIS CA C 13 57.60 0.25 . 1 . . . . 21 . . . 6117 1 197 . 1 1 35 35 HIS HA H 1 4.45 0.03 . 1 . . . . 21 . . . 6117 1 198 . 1 1 35 35 HIS CB C 13 29.79 0.25 . 1 . . . . 21 . . . 6117 1 199 . 1 1 35 35 HIS HB3 H 1 3.29 0.03 . 2 . . . . 21 . . . 6117 1 200 . 1 1 35 35 HIS HB2 H 1 3.18 0.03 . 2 . . . . 21 . . . 6117 1 201 . 1 1 35 35 HIS CD2 C 13 119.70 0.25 . 1 . . . . 21 . . . 6117 1 202 . 1 1 35 35 HIS HD2 H 1 7.15 0.03 . 3 . . . . 21 . . . 6117 1 203 . 1 1 36 36 VAL N N 15 124.58 0.15 . 1 . . . . 22 . . . 6117 1 204 . 1 1 36 36 VAL H H 1 7.04 0.03 . 1 . . . . 22 . . . 6117 1 205 . 1 1 36 36 VAL CA C 13 61.37 0.25 . 1 . . . . 22 . . . 6117 1 206 . 1 1 36 36 VAL HA H 1 4.63 0.03 . 1 . . . . 22 . . . 6117 1 207 . 1 1 36 36 VAL CB C 13 33.10 0.25 . 1 . . . . 22 . . . 6117 1 208 . 1 1 36 36 VAL HB H 1 2.79 0.03 . 1 . . . . 22 . . . 6117 1 209 . 1 1 36 36 VAL CG2 C 13 21.80 0.25 . 2 . . . . 22 . . . 6117 1 210 . 1 1 36 36 VAL HG21 H 1 1.13 0.03 . 4 . . . . 22 . . . 6117 1 211 . 1 1 36 36 VAL HG22 H 1 1.13 0.03 . 4 . . . . 22 . . . 6117 1 212 . 1 1 36 36 VAL HG23 H 1 1.13 0.03 . 4 . . . . 22 . . . 6117 1 213 . 1 1 36 36 VAL CG1 C 13 18.40 0.25 . 2 . . . . 22 . . . 6117 1 214 . 1 1 36 36 VAL HG11 H 1 1.19 0.03 . 4 . . . . 22 . . . 6117 1 215 . 1 1 36 36 VAL HG12 H 1 1.19 0.03 . 4 . . . . 22 . . . 6117 1 216 . 1 1 36 36 VAL HG13 H 1 1.19 0.03 . 4 . . . . 22 . . . 6117 1 217 . 1 1 37 37 LEU N N 15 119.44 0.15 . 1 . . . . 23 . . . 6117 1 218 . 1 1 37 37 LEU H H 1 7.29 0.03 . 1 . . . . 23 . . . 6117 1 219 . 1 1 37 37 LEU CA C 13 50.97 0.25 . 1 . . . . 23 . . . 6117 1 220 . 1 1 37 37 LEU HA H 1 4.88 0.03 . 1 . . . . 23 . . . 6117 1 221 . 1 1 37 37 LEU CB C 13 43.00 0.25 . 1 . . . . 23 . . . 6117 1 222 . 1 1 37 37 LEU HB3 H 1 1.51 0.03 . 2 . . . . 23 . . . 6117 1 223 . 1 1 37 37 LEU HB2 H 1 0.85 0.03 . 2 . . . . 23 . . . 6117 1 224 . 1 1 37 37 LEU CG C 13 25.40 0.25 . 1 . . . . 23 . . . 6117 1 225 . 1 1 37 37 LEU HG H 1 1.52 0.03 . 1 . . . . 23 . . . 6117 1 226 . 1 1 37 37 LEU CD1 C 13 21.90 0.25 . 2 . . . . 23 . . . 6117 1 227 . 1 1 37 37 LEU HD11 H 1 0.10 0.03 . 4 . . . . 23 . . . 6117 1 228 . 1 1 37 37 LEU HD12 H 1 0.10 0.03 . 4 . . . . 23 . . . 6117 1 229 . 1 1 37 37 LEU HD13 H 1 0.10 0.03 . 4 . . . . 23 . . . 6117 1 230 . 1 1 37 37 LEU CD2 C 13 25.87 0.25 . 2 . . . . 23 . . . 6117 1 231 . 1 1 37 37 LEU HD21 H 1 -0.06 0.03 . 4 . . . . 23 . . . 6117 1 232 . 1 1 37 37 LEU HD22 H 1 -0.06 0.03 . 4 . . . . 23 . . . 6117 1 233 . 1 1 37 37 LEU HD23 H 1 -0.06 0.03 . 4 . . . . 23 . . . 6117 1 234 . 1 1 38 38 PRO CA C 13 61.75 0.25 . 1 . . . . 24 . . . 6117 1 235 . 1 1 38 38 PRO HA H 1 4.65 0.03 . 1 . . . . 24 . . . 6117 1 236 . 1 1 38 38 PRO CB C 13 33.10 0.25 . 1 . . . . 24 . . . 6117 1 237 . 1 1 38 38 PRO HB3 H 1 2.67 0.03 . 2 . . . . 24 . . . 6117 1 238 . 1 1 38 38 PRO HB2 H 1 2.01 0.03 . 2 . . . . 24 . . . 6117 1 239 . 1 1 38 38 PRO CG C 13 28.44 0.25 . 1 . . . . 24 . . . 6117 1 240 . 1 1 38 38 PRO HG3 H 1 2.35 0.03 . 2 . . . . 24 . . . 6117 1 241 . 1 1 38 38 PRO HG2 H 1 1.98 0.03 . 2 . . . . 24 . . . 6117 1 242 . 1 1 38 38 PRO CD C 13 50.84 0.25 . 1 . . . . 24 . . . 6117 1 243 . 1 1 38 38 PRO HD3 H 1 3.05 0.03 . 2 . . . . 24 . . . 6117 1 244 . 1 1 38 38 PRO HD2 H 1 4.10 0.03 . 2 . . . . 24 . . . 6117 1 245 . 1 1 39 39 SER HA H 1 3.73 0.03 . 1 . . . . 25 . . . 6117 1 246 . 1 1 39 39 SER HB3 H 1 3.73 0.03 . 2 . . . . 25 . . . 6117 1 247 . 1 1 39 39 SER HB2 H 1 3.92 0.03 . 2 . . . . 25 . . . 6117 1 248 . 1 1 40 40 HIS CA C 13 58.98 0.25 . 1 . . . . 26 . . . 6117 1 249 . 1 1 40 40 HIS HA H 1 4.66 0.03 . 1 . . . . 26 . . . 6117 1 250 . 1 1 40 40 HIS CB C 13 29.00 0.25 . 1 . . . . 26 . . . 6117 1 251 . 1 1 40 40 HIS HB3 H 1 3.37 0.03 . 2 . . . . 26 . . . 6117 1 252 . 1 1 40 40 HIS HB2 H 1 3.20 0.03 . 2 . . . . 26 . . . 6117 1 253 . 1 1 40 40 HIS CD2 C 13 119.57 0.25 . 1 . . . . 26 . . . 6117 1 254 . 1 1 40 40 HIS HD2 H 1 7.51 0.03 . 2 . . . . 26 . . . 6117 1 255 . 1 1 40 40 HIS CE1 C 13 137.22 0.25 . 1 . . . . 26 . . . 6117 1 256 . 1 1 40 40 HIS HE1 H 1 8.43 0.03 . 2 . . . . 26 . . . 6117 1 257 . 1 1 41 41 ALA N N 15 119.18 0.15 . 1 . . . . 27 . . . 6117 1 258 . 1 1 41 41 ALA H H 1 6.58 0.03 . 1 . . . . 27 . . . 6117 1 259 . 1 1 41 41 ALA CA C 13 54.10 0.25 . 1 . . . . 27 . . . 6117 1 260 . 1 1 41 41 ALA HA H 1 3.66 0.03 . 1 . . . . 27 . . . 6117 1 261 . 1 1 41 41 ALA CB C 13 17.45 0.25 . 1 . . . . 27 . . . 6117 1 262 . 1 1 41 41 ALA HB1 H 1 0.41 0.03 . 1 . . . . 27 . . . 6117 1 263 . 1 1 41 41 ALA HB2 H 1 0.41 0.03 . 1 . . . . 27 . . . 6117 1 264 . 1 1 41 41 ALA HB3 H 1 0.41 0.03 . 1 . . . . 27 . . . 6117 1 265 . 1 1 42 42 GLN N N 15 117.54 0.15 . 1 . . . . 28 . . . 6117 1 266 . 1 1 42 42 GLN H H 1 7.76 0.03 . 1 . . . . 28 . . . 6117 1 267 . 1 1 42 42 GLN CA C 13 59.31 0.25 . 1 . . . . 28 . . . 6117 1 268 . 1 1 42 42 GLN HA H 1 3.32 0.03 . 1 . . . . 28 . . . 6117 1 269 . 1 1 42 42 GLN CB C 13 28.11 0.25 . 1 . . . . 28 . . . 6117 1 270 . 1 1 42 42 GLN HB3 H 1 2.21 0.03 . 2 . . . . 28 . . . 6117 1 271 . 1 1 42 42 GLN HB2 H 1 1.82 0.03 . 2 . . . . 28 . . . 6117 1 272 . 1 1 42 42 GLN CG C 13 34.78 0.25 . 1 . . . . 28 . . . 6117 1 273 . 1 1 42 42 GLN HG3 H 1 1.38 0.03 . 2 . . . . 28 . . . 6117 1 274 . 1 1 42 42 GLN HG2 H 1 2.18 0.03 . 2 . . . . 28 . . . 6117 1 275 . 1 1 42 42 GLN NE2 N 15 110.26 0.15 . 1 . . . . 28 . . . 6117 1 276 . 1 1 42 42 GLN HE21 H 1 7.46 0.03 . 2 . . . . 28 . . . 6117 1 277 . 1 1 42 42 GLN HE22 H 1 6.49 0.03 . 2 . . . . 28 . . . 6117 1 278 . 1 1 43 43 ASP N N 15 118.73 0.15 . 1 . . . . 29 . . . 6117 1 279 . 1 1 43 43 ASP H H 1 7.37 0.03 . 1 . . . . 29 . . . 6117 1 280 . 1 1 43 43 ASP CA C 13 58.29 0.25 . 1 . . . . 29 . . . 6117 1 281 . 1 1 43 43 ASP HA H 1 4.41 0.03 . 1 . . . . 29 . . . 6117 1 282 . 1 1 43 43 ASP CB C 13 40.22 0.25 . 1 . . . . 29 . . . 6117 1 283 . 1 1 43 43 ASP HB3 H 1 2.84 0.03 . 2 . . . . 29 . . . 6117 1 284 . 1 1 43 43 ASP HB2 H 1 2.70 0.03 . 2 . . . . 29 . . . 6117 1 285 . 1 1 44 44 ILE N N 15 119.72 0.15 . 1 . . . . 30 . . . 6117 1 286 . 1 1 44 44 ILE H H 1 7.28 0.03 . 1 . . . . 30 . . . 6117 1 287 . 1 1 44 44 ILE CA C 13 64.89 0.25 . 1 . . . . 30 . . . 6117 1 288 . 1 1 44 44 ILE HA H 1 3.61 0.03 . 1 . . . . 30 . . . 6117 1 289 . 1 1 44 44 ILE CB C 13 38.10 0.25 . 1 . . . . 30 . . . 6117 1 290 . 1 1 44 44 ILE HB H 1 1.81 0.03 . 1 . . . . 30 . . . 6117 1 291 . 1 1 44 44 ILE CG1 C 13 27.85 0.25 . 2 . . . . 30 . . . 6117 1 292 . 1 1 44 44 ILE HG13 H 1 1.05 0.03 . 9 . . . . 30 . . . 6117 1 293 . 1 1 44 44 ILE HG12 H 1 1.47 0.03 . 9 . . . . 30 . . . 6117 1 294 . 1 1 44 44 ILE CD1 C 13 14.42 0.25 . 1 . . . . 30 . . . 6117 1 295 . 1 1 44 44 ILE HD11 H 1 0.92 0.03 . 1 . . . . 30 . . . 6117 1 296 . 1 1 44 44 ILE HD12 H 1 0.92 0.03 . 1 . . . . 30 . . . 6117 1 297 . 1 1 44 44 ILE HD13 H 1 0.92 0.03 . 1 . . . . 30 . . . 6117 1 298 . 1 1 44 44 ILE CG2 C 13 17.20 0.25 . 2 . . . . 30 . . . 6117 1 299 . 1 1 44 44 ILE HG21 H 1 0.79 0.03 . 4 . . . . 30 . . . 6117 1 300 . 1 1 44 44 ILE HG22 H 1 0.79 0.03 . 4 . . . . 30 . . . 6117 1 301 . 1 1 44 44 ILE HG23 H 1 0.79 0.03 . 4 . . . . 30 . . . 6117 1 302 . 1 1 45 45 TYR N N 15 120.95 0.15 . 1 . . . . 31 . . . 6117 1 303 . 1 1 45 45 TYR H H 1 8.22 0.03 . 1 . . . . 31 . . . 6117 1 304 . 1 1 45 45 TYR CA C 13 61.30 0.25 . 1 . . . . 31 . . . 6117 1 305 . 1 1 45 45 TYR HA H 1 3.52 0.03 . 1 . . . . 31 . . . 6117 1 306 . 1 1 45 45 TYR CB C 13 38.30 0.25 . 1 . . . . 31 . . . 6117 1 307 . 1 1 45 45 TYR HB3 H 1 2.84 0.03 . 2 . . . . 31 . . . 6117 1 308 . 1 1 45 45 TYR HB2 H 1 2.25 0.03 . 2 . . . . 31 . . . 6117 1 309 . 1 1 45 45 TYR CD1 C 13 132.40 0.25 . 2 . . . . 31 . . . 6117 1 310 . 1 1 45 45 TYR HD1 H 1 6.04 0.03 . 2 . . . . 31 . . . 6117 1 311 . 1 1 45 45 TYR CE1 C 13 117.80 0.25 . 2 . . . . 31 . . . 6117 1 312 . 1 1 45 45 TYR HE1 H 1 5.51 0.03 . 2 . . . . 31 . . . 6117 1 313 . 1 1 46 46 LYS N N 15 117.47 0.15 . 1 . . . . 32 . . . 6117 1 314 . 1 1 46 46 LYS H H 1 8.57 0.03 . 1 . . . . 32 . . . 6117 1 315 . 1 1 46 46 LYS CA C 13 60.44 0.25 . 1 . . . . 32 . . . 6117 1 316 . 1 1 46 46 LYS HA H 1 3.72 0.03 . 1 . . . . 32 . . . 6117 1 317 . 1 1 46 46 LYS CB C 13 32.45 0.25 . 1 . . . . 32 . . . 6117 1 318 . 1 1 46 46 LYS HB3 H 1 2.00 0.03 . 2 . . . . 32 . . . 6117 1 319 . 1 1 46 46 LYS HB2 H 1 1.79 0.03 . 2 . . . . 32 . . . 6117 1 320 . 1 1 46 46 LYS CG C 13 23.66 0.25 . 1 . . . . 32 . . . 6117 1 321 . 1 1 46 46 LYS HG3 H 1 1.40 0.03 . 2 . . . . 32 . . . 6117 1 322 . 1 1 46 46 LYS HG2 H 1 1.31 0.03 . 2 . . . . 32 . . . 6117 1 323 . 1 1 46 46 LYS CD C 13 29.33 0.25 . 1 . . . . 32 . . . 6117 1 324 . 1 1 46 46 LYS HD3 H 1 1.31 0.03 . 2 . . . . 32 . . . 6117 1 325 . 1 1 46 46 LYS HD2 H 1 1.40 0.03 . 2 . . . . 32 . . . 6117 1 326 . 1 1 46 46 LYS CE C 13 41.41 0.25 . 1 . . . . 32 . . . 6117 1 327 . 1 1 46 46 LYS HE3 H 1 2.81 0.03 . 2 . . . . 32 . . . 6117 1 328 . 1 1 47 47 GLU N N 15 117.00 0.15 . 1 . . . . 33 . . . 6117 1 329 . 1 1 47 47 GLU H H 1 8.10 0.03 . 1 . . . . 33 . . . 6117 1 330 . 1 1 47 47 GLU CA C 13 59.26 0.25 . 1 . . . . 33 . . . 6117 1 331 . 1 1 47 47 GLU HA H 1 4.10 0.03 . 1 . . . . 33 . . . 6117 1 332 . 1 1 47 47 GLU CB C 13 29.48 0.25 . 1 . . . . 33 . . . 6117 1 333 . 1 1 47 47 GLU HB3 H 1 2.08 0.03 . 2 . . . . 33 . . . 6117 1 334 . 1 1 47 47 GLU CG C 13 36.24 0.25 . 1 . . . . 33 . . . 6117 1 335 . 1 1 47 47 GLU HG3 H 1 2.42 0.03 . 2 . . . . 33 . . . 6117 1 336 . 1 1 47 47 GLU HG2 H 1 2.37 0.03 . 2 . . . . 33 . . . 6117 1 337 . 1 1 48 48 ALA N N 15 121.99 0.15 . 1 . . . . 34 . . . 6117 1 338 . 1 1 48 48 ALA H H 1 8.34 0.03 . 1 . . . . 34 . . . 6117 1 339 . 1 1 48 48 ALA CA C 13 54.84 0.25 . 1 . . . . 34 . . . 6117 1 340 . 1 1 48 48 ALA HA H 1 4.16 0.03 . 1 . . . . 34 . . . 6117 1 341 . 1 1 48 48 ALA CB C 13 19.70 0.25 . 1 . . . . 34 . . . 6117 1 342 . 1 1 48 48 ALA HB1 H 1 1.35 0.03 . 1 . . . . 34 . . . 6117 1 343 . 1 1 48 48 ALA HB2 H 1 1.35 0.03 . 1 . . . . 34 . . . 6117 1 344 . 1 1 48 48 ALA HB3 H 1 1.35 0.03 . 1 . . . . 34 . . . 6117 1 345 . 1 1 49 49 PHE N N 15 119.71 0.15 . 1 . . . . 35 . . . 6117 1 346 . 1 1 49 49 PHE H H 1 9.06 0.03 . 1 . . . . 35 . . . 6117 1 347 . 1 1 49 49 PHE CA C 13 61.60 0.25 . 1 . . . . 35 . . . 6117 1 348 . 1 1 49 49 PHE HA H 1 3.82 0.03 . 1 . . . . 35 . . . 6117 1 349 . 1 1 49 49 PHE CB C 13 39.35 0.25 . 1 . . . . 35 . . . 6117 1 350 . 1 1 49 49 PHE HB3 H 1 3.21 0.03 . 2 . . . . 35 . . . 6117 1 351 . 1 1 49 49 PHE HB2 H 1 2.78 0.03 . 2 . . . . 35 . . . 6117 1 352 . 1 1 49 49 PHE CD1 C 13 132.41 0.25 . 2 . . . . 35 . . . 6117 1 353 . 1 1 49 49 PHE HD1 H 1 6.91 0.03 . 2 . . . . 35 . . . 6117 1 354 . 1 1 49 49 PHE CE1 C 13 131.41 0.25 . 2 . . . . 35 . . . 6117 1 355 . 1 1 49 49 PHE HE1 H 1 6.26 0.03 . 2 . . . . 35 . . . 6117 1 356 . 1 1 49 49 PHE CZ C 13 129.06 0.25 . 1 . . . . 35 . . . 6117 1 357 . 1 1 49 49 PHE HZ H 1 6.87 0.03 . 1 . . . . 35 . . . 6117 1 358 . 1 1 50 50 ASN N N 15 118.00 0.15 . 1 . . . . 36 . . . 6117 1 359 . 1 1 50 50 ASN H H 1 8.55 0.03 . 1 . . . . 36 . . . 6117 1 360 . 1 1 50 50 ASN CA C 13 56.06 0.25 . 1 . . . . 36 . . . 6117 1 361 . 1 1 50 50 ASN HA H 1 4.45 0.03 . 1 . . . . 36 . . . 6117 1 362 . 1 1 50 50 ASN CB C 13 37.26 0.25 . 1 . . . . 36 . . . 6117 1 363 . 1 1 50 50 ASN HB3 H 1 3.05 0.03 . 2 . . . . 36 . . . 6117 1 364 . 1 1 50 50 ASN HB2 H 1 2.95 0.03 . 2 . . . . 36 . . . 6117 1 365 . 1 1 50 50 ASN ND2 N 15 110.30 0.15 . 1 . . . . 36 . . . 6117 1 366 . 1 1 50 50 ASN HD21 H 1 7.54 0.03 . 2 . . . . 36 . . . 6117 1 367 . 1 1 51 51 SER N N 15 115.39 0.15 . 1 . . . . 37 . . . 6117 1 368 . 1 1 51 51 SER H H 1 8.15 0.03 . 1 . . . . 37 . . . 6117 1 369 . 1 1 51 51 SER CA C 13 61.38 0.25 . 1 . . . . 37 . . . 6117 1 370 . 1 1 51 51 SER HA H 1 4.37 0.03 . 1 . . . . 37 . . . 6117 1 371 . 1 1 51 51 SER CB C 13 62.80 0.25 . 1 . . . . 37 . . . 6117 1 372 . 1 1 51 51 SER HB3 H 1 4.04 0.03 . 2 . . . . 37 . . . 6117 1 373 . 1 1 51 51 SER HB2 H 1 3.97 0.03 . 2 . . . . 37 . . . 6117 1 374 . 1 1 52 52 ALA N N 15 123.87 0.15 . 1 . . . . 38 . . . 6117 1 375 . 1 1 52 52 ALA H H 1 7.96 0.03 . 1 . . . . 38 . . . 6117 1 376 . 1 1 52 52 ALA CA C 13 54.70 0.25 . 1 . . . . 38 . . . 6117 1 377 . 1 1 52 52 ALA HA H 1 4.09 0.03 . 1 . . . . 38 . . . 6117 1 378 . 1 1 52 52 ALA CB C 13 18.25 0.25 . 1 . . . . 38 . . . 6117 1 379 . 1 1 52 52 ALA HB1 H 1 1.39 0.03 . 1 . . . . 38 . . . 6117 1 380 . 1 1 52 52 ALA HB2 H 1 1.39 0.03 . 1 . . . . 38 . . . 6117 1 381 . 1 1 52 52 ALA HB3 H 1 1.39 0.03 . 1 . . . . 38 . . . 6117 1 382 . 1 1 53 53 TRP N N 15 119.88 0.15 . 1 . . . . 39 . . . 6117 1 383 . 1 1 53 53 TRP H H 1 9.02 0.03 . 1 . . . . 39 . . . 6117 1 384 . 1 1 53 53 TRP CA C 13 61.40 0.25 . 1 . . . . 39 . . . 6117 1 385 . 1 1 53 53 TRP HA H 1 3.62 0.03 . 1 . . . . 39 . . . 6117 1 386 . 1 1 53 53 TRP CB C 13 28.78 0.25 . 1 . . . . 39 . . . 6117 1 387 . 1 1 53 53 TRP HB3 H 1 3.38 0.03 . 2 . . . . 39 . . . 6117 1 388 . 1 1 53 53 TRP HB2 H 1 2.87 0.03 . 2 . . . . 39 . . . 6117 1 389 . 1 1 53 53 TRP CD1 C 13 127.06 0.25 . 2 . . . . 39 . . . 6117 1 390 . 1 1 53 53 TRP HD1 H 1 7.19 0.03 . 1 . . . . 39 . . . 6117 1 391 . 1 1 53 53 TRP NE1 N 15 130.30 0.15 . 1 . . . . 39 . . . 6117 1 392 . 1 1 53 53 TRP HE1 H 1 10.19 0.03 . 2 . . . . 39 . . . 6117 1 393 . 1 1 53 53 TRP CZ2 C 13 114.45 0.25 . 2 . . . . 39 . . . 6117 1 394 . 1 1 53 53 TRP HZ2 H 1 7.29 0.03 . 2 . . . . 39 . . . 6117 1 395 . 1 1 54 54 ASP N N 15 117.52 0.15 . 1 . . . . 40 . . . 6117 1 396 . 1 1 54 54 ASP H H 1 8.09 0.03 . 1 . . . . 40 . . . 6117 1 397 . 1 1 54 54 ASP CA C 13 56.80 0.25 . 1 . . . . 40 . . . 6117 1 398 . 1 1 54 54 ASP HA H 1 4.51 0.03 . 1 . . . . 40 . . . 6117 1 399 . 1 1 54 54 ASP CB C 13 41.42 0.25 . 1 . . . . 40 . . . 6117 1 400 . 1 1 54 54 ASP HB3 H 1 2.91 0.03 . 2 . . . . 40 . . . 6117 1 401 . 1 1 54 54 ASP HB2 H 1 2.78 0.03 . 2 . . . . 40 . . . 6117 1 402 . 1 1 55 55 GLN N N 15 116.82 0.15 . 1 . . . . 41 . . . 6117 1 403 . 1 1 55 55 GLN H H 1 7.74 0.03 . 1 . . . . 41 . . . 6117 1 404 . 1 1 55 55 GLN CA C 13 56.71 0.25 . 1 . . . . 41 . . . 6117 1 405 . 1 1 55 55 GLN HA H 1 4.17 0.03 . 1 . . . . 41 . . . 6117 1 406 . 1 1 55 55 GLN CB C 13 29.00 0.25 . 1 . . . . 41 . . . 6117 1 407 . 1 1 55 55 GLN HB2 H 1 1.98 0.03 . 2 . . . . 41 . . . 6117 1 408 . 1 1 55 55 GLN CG C 13 34.02 0.25 . 1 . . . . 41 . . . 6117 1 409 . 1 1 55 55 GLN HG3 H 1 2.32 0.03 . 2 . . . . 41 . . . 6117 1 410 . 1 1 55 55 GLN HG2 H 1 2.47 0.03 . 2 . . . . 41 . . . 6117 1 411 . 1 1 55 55 GLN NE2 N 15 111.61 0.15 . 1 . . . . 41 . . . 6117 1 412 . 1 1 55 55 GLN HE21 H 1 7.36 0.03 . 2 . . . . 41 . . . 6117 1 413 . 1 1 55 55 GLN HE22 H 1 6.78 0.03 . 2 . . . . 41 . . . 6117 1 414 . 1 1 56 56 TYR N N 15 120.54 0.15 . 1 . . . . 42 . . . 6117 1 415 . 1 1 56 56 TYR H H 1 7.33 0.03 . 1 . . . . 42 . . . 6117 1 416 . 1 1 56 56 TYR CA C 13 59.00 0.25 . 1 . . . . 42 . . . 6117 1 417 . 1 1 56 56 TYR HA H 1 4.18 0.03 . 1 . . . . 42 . . . 6117 1 418 . 1 1 56 56 TYR CB C 13 38.72 0.25 . 1 . . . . 42 . . . 6117 1 419 . 1 1 56 56 TYR HB3 H 1 2.89 0.03 . 2 . . . . 42 . . . 6117 1 420 . 1 1 56 56 TYR HB2 H 1 2.69 0.03 . 2 . . . . 42 . . . 6117 1 421 . 1 1 56 56 TYR CD1 C 13 132.87 0.25 . 2 . . . . 42 . . . 6117 1 422 . 1 1 56 56 TYR HD1 H 1 6.87 0.03 . 2 . . . . 42 . . . 6117 1 423 . 1 1 56 56 TYR CE1 C 13 117.99 0.25 . 2 . . . . 42 . . . 6117 1 424 . 1 1 56 56 TYR HE1 H 1 6.71 0.03 . 2 . . . . 42 . . . 6117 1 425 . 1 1 57 57 LYS N N 15 123.97 0.15 . 1 . . . . 43 . . . 6117 1 426 . 1 1 57 57 LYS H H 1 7.62 0.03 . 1 . . . . 43 . . . 6117 1 427 . 1 1 57 57 LYS CA C 13 56.07 0.25 . 1 . . . . 43 . . . 6117 1 428 . 1 1 57 57 LYS HA H 1 4.12 0.03 . 1 . . . . 43 . . . 6117 1 429 . 1 1 57 57 LYS CB C 13 33.15 0.25 . 1 . . . . 43 . . . 6117 1 430 . 1 1 57 57 LYS HB3 H 1 1.62 0.03 . 2 . . . . 43 . . . 6117 1 431 . 1 1 57 57 LYS CG C 13 24.04 0.25 . 1 . . . . 43 . . . 6117 1 432 . 1 1 57 57 LYS HG3 H 1 1.31 0.03 . 2 . . . . 43 . . . 6117 1 433 . 1 1 57 57 LYS CD C 13 28.91 0.25 . 1 . . . . 43 . . . 6117 1 434 . 1 1 57 57 LYS HD3 H 1 1.62 0.03 . 2 . . . . 43 . . . 6117 1 435 . 1 1 57 57 LYS CE C 13 42.03 0.25 . 1 . . . . 43 . . . 6117 1 436 . 1 1 57 57 LYS HE3 H 1 2.96 0.03 . 2 . . . . 43 . . . 6117 1 437 . 1 1 58 58 ASP N N 15 121.14 0.15 . 1 . . . . 44 . . . 6117 1 438 . 1 1 58 58 ASP H H 1 8.03 0.03 . 1 . . . . 44 . . . 6117 1 439 . 1 1 58 58 ASP CA C 13 54.33 0.25 . 1 . . . . 44 . . . 6117 1 440 . 1 1 58 58 ASP HA H 1 4.51 0.03 . 1 . . . . 44 . . . 6117 1 441 . 1 1 58 58 ASP CB C 13 41.61 0.25 . 1 . . . . 44 . . . 6117 1 442 . 1 1 58 58 ASP HB3 H 1 2.74 0.03 . 2 . . . . 44 . . . 6117 1 443 . 1 1 58 58 ASP HB2 H 1 2.54 0.03 . 2 . . . . 44 . . . 6117 1 444 . 1 1 59 59 LYS N N 15 121.16 0.15 . 1 . . . . 45 . . . 6117 1 445 . 1 1 59 59 LYS H H 1 8.23 0.03 . 1 . . . . 45 . . . 6117 1 446 . 1 1 59 59 LYS CA C 13 56.73 0.25 . 1 . . . . 45 . . . 6117 1 447 . 1 1 59 59 LYS HA H 1 4.23 0.03 . 1 . . . . 45 . . . 6117 1 448 . 1 1 59 59 LYS CB C 13 32.83 0.25 . 1 . . . . 45 . . . 6117 1 449 . 1 1 59 59 LYS HB3 H 1 1.84 0.03 . 2 . . . . 45 . . . 6117 1 450 . 1 1 59 59 LYS HB2 H 1 1.76 0.03 . 2 . . . . 45 . . . 6117 1 451 . 1 1 59 59 LYS CG C 13 24.58 0.25 . 1 . . . . 45 . . . 6117 1 452 . 1 1 59 59 LYS HG3 H 1 1.41 0.03 . 2 . . . . 45 . . . 6117 1 453 . 1 1 59 59 LYS CD C 13 28.92 0.25 . 1 . . . . 45 . . . 6117 1 454 . 1 1 59 59 LYS HD3 H 1 1.64 0.03 . 2 . . . . 45 . . . 6117 1 455 . 1 1 59 59 LYS CE C 13 42.00 0.25 . 1 . . . . 45 . . . 6117 1 456 . 1 1 59 59 LYS HE3 H 1 2.98 0.03 . 2 . . . . 45 . . . 6117 1 457 . 1 1 60 60 GLU N N 15 120.11 0.15 . 1 . . . . 46 . . . 6117 1 458 . 1 1 60 60 GLU H H 1 8.46 0.03 . 1 . . . . 46 . . . 6117 1 459 . 1 1 60 60 GLU CA C 13 57.13 0.25 . 1 . . . . 46 . . . 6117 1 460 . 1 1 60 60 GLU HA H 1 4.18 0.03 . 1 . . . . 46 . . . 6117 1 461 . 1 1 60 60 GLU CB C 13 29.67 0.25 . 1 . . . . 46 . . . 6117 1 462 . 1 1 60 60 GLU HB3 H 1 2.05 0.03 . 2 . . . . 46 . . . 6117 1 463 . 1 1 60 60 GLU HB2 H 1 1.94 0.03 . 2 . . . . 46 . . . 6117 1 464 . 1 1 60 60 GLU CG C 13 35.90 0.25 . 1 . . . . 46 . . . 6117 1 465 . 1 1 60 60 GLU HG3 H 1 2.24 0.03 . 2 . . . . 46 . . . 6117 1 466 . 1 1 61 61 ASP N N 15 119.02 0.15 . 1 . . . . 47 . . . 6117 1 467 . 1 1 61 61 ASP H H 1 8.24 0.03 . 1 . . . . 47 . . . 6117 1 468 . 1 1 61 61 ASP CA C 13 54.40 0.25 . 1 . . . . 47 . . . 6117 1 469 . 1 1 61 61 ASP HA H 1 4.55 0.03 . 1 . . . . 47 . . . 6117 1 470 . 1 1 61 61 ASP CB C 13 40.78 0.25 . 1 . . . . 47 . . . 6117 1 471 . 1 1 61 61 ASP HB3 H 1 2.76 0.03 . 2 . . . . 47 . . . 6117 1 472 . 1 1 61 61 ASP HB2 H 1 2.64 0.03 . 2 . . . . 47 . . . 6117 1 473 . 1 1 62 62 ARG N N 15 120.27 0.15 . 1 . . . . 48 . . . 6117 1 474 . 1 1 62 62 ARG H H 1 8.12 0.03 . 1 . . . . 48 . . . 6117 1 475 . 1 1 62 62 ARG CA C 13 56.02 0.25 . 1 . . . . 48 . . . 6117 1 476 . 1 1 62 62 ARG HA H 1 4.35 0.03 . 1 . . . . 48 . . . 6117 1 477 . 1 1 62 62 ARG CB C 13 30.67 0.25 . 1 . . . . 48 . . . 6117 1 478 . 1 1 62 62 ARG HB3 H 1 1.91 0.03 . 2 . . . . 48 . . . 6117 1 479 . 1 1 62 62 ARG HB2 H 1 1.77 0.03 . 2 . . . . 48 . . . 6117 1 480 . 1 1 62 62 ARG CG C 13 26.10 0.25 . 1 . . . . 48 . . . 6117 1 481 . 1 1 62 62 ARG HG3 H 1 1.60 0.03 . 2 . . . . 48 . . . 6117 1 482 . 1 1 62 62 ARG CD C 13 43.11 0.25 . 1 . . . . 48 . . . 6117 1 483 . 1 1 62 62 ARG HD3 H 1 3.18 0.03 . 2 . . . . 48 . . . 6117 1 484 . 1 1 63 63 ARG N N 15 121.18 0.15 . 1 . . . . 49 . . . 6117 1 485 . 1 1 63 63 ARG H H 1 8.44 0.03 . 1 . . . . 49 . . . 6117 1 486 . 1 1 63 63 ARG CA C 13 56.42 0.25 . 1 . . . . 49 . . . 6117 1 487 . 1 1 63 63 ARG HA H 1 4.28 0.03 . 1 . . . . 49 . . . 6117 1 488 . 1 1 63 63 ARG CB C 13 30.52 0.25 . 1 . . . . 49 . . . 6117 1 489 . 1 1 63 63 ARG HB3 H 1 1.84 0.03 . 2 . . . . 49 . . . 6117 1 490 . 1 1 63 63 ARG HB2 H 1 1.79 0.03 . 2 . . . . 49 . . . 6117 1 491 . 1 1 63 63 ARG CG C 13 26.88 0.25 . 1 . . . . 49 . . . 6117 1 492 . 1 1 63 63 ARG HG3 H 1 1.62 0.03 . 2 . . . . 49 . . . 6117 1 493 . 1 1 63 63 ARG CD C 13 43.22 0.25 . 1 . . . . 49 . . . 6117 1 494 . 1 1 63 63 ARG HD3 H 1 3.17 0.03 . 2 . . . . 49 . . . 6117 1 495 . 1 1 64 64 ASP N N 15 120.25 0.15 . 1 . . . . 50 . . . 6117 1 496 . 1 1 64 64 ASP H H 1 8.35 0.03 . 1 . . . . 50 . . . 6117 1 497 . 1 1 64 64 ASP CA C 13 53.65 0.25 . 1 . . . . 50 . . . 6117 1 498 . 1 1 64 64 ASP HA H 1 4.68 0.03 . 1 . . . . 50 . . . 6117 1 499 . 1 1 64 64 ASP CB C 13 41.32 0.25 . 1 . . . . 50 . . . 6117 1 500 . 1 1 64 64 ASP HB3 H 1 2.82 0.03 . 2 . . . . 50 . . . 6117 1 501 . 1 1 64 64 ASP HB2 H 1 2.74 0.03 . 2 . . . . 50 . . . 6117 1 502 . 1 1 65 65 ASP N N 15 120.89 0.15 . 1 . . . . 51 . . . 6117 1 503 . 1 1 65 65 ASP H H 1 8.37 0.03 . 1 . . . . 51 . . . 6117 1 504 . 1 1 65 65 ASP CA C 13 55.45 0.25 . 1 . . . . 51 . . . 6117 1 505 . 1 1 65 65 ASP HA H 1 4.50 0.03 . 1 . . . . 51 . . . 6117 1 506 . 1 1 65 65 ASP CB C 13 41.02 0.25 . 1 . . . . 51 . . . 6117 1 507 . 1 1 65 65 ASP HB3 H 1 2.81 0.03 . 2 . . . . 51 . . . 6117 1 508 . 1 1 65 65 ASP HB2 H 1 2.70 0.03 . 2 . . . . 51 . . . 6117 1 509 . 1 1 66 66 ALA N N 15 123.61 0.15 . 1 . . . . 52 . . . 6117 1 510 . 1 1 66 66 ALA H H 1 8.33 0.03 . 1 . . . . 52 . . . 6117 1 511 . 1 1 66 66 ALA CA C 13 54.03 0.25 . 1 . . . . 52 . . . 6117 1 512 . 1 1 66 66 ALA HA H 1 4.39 0.03 . 1 . . . . 52 . . . 6117 1 513 . 1 1 66 66 ALA CB C 13 18.62 0.25 . 1 . . . . 52 . . . 6117 1 514 . 1 1 66 66 ALA HB1 H 1 1.47 0.03 . 1 . . . . 52 . . . 6117 1 515 . 1 1 66 66 ALA HB2 H 1 1.47 0.03 . 1 . . . . 52 . . . 6117 1 516 . 1 1 66 66 ALA HB3 H 1 1.47 0.03 . 1 . . . . 52 . . . 6117 1 517 . 1 1 67 67 SER N N 15 115.57 0.15 . 1 . . . . 53 . . . 6117 1 518 . 1 1 67 67 SER H H 1 8.32 0.03 . 1 . . . . 53 . . . 6117 1 519 . 1 1 67 67 SER CA C 13 59.86 0.25 . 1 . . . . 53 . . . 6117 1 520 . 1 1 67 67 SER HA H 1 4.39 0.03 . 1 . . . . 53 . . . 6117 1 521 . 1 1 67 67 SER CB C 13 63.30 0.25 . 1 . . . . 53 . . . 6117 1 522 . 1 1 67 67 SER HB3 H 1 4.07 0.03 . 2 . . . . 53 . . . 6117 1 523 . 1 1 67 67 SER HB2 H 1 3.97 0.03 . 2 . . . . 53 . . . 6117 1 524 . 1 1 68 68 ARG N N 15 125.42 0.15 . 1 . . . . 54 . . . 6117 1 525 . 1 1 68 68 ARG H H 1 8.12 0.03 . 1 . . . . 54 . . . 6117 1 526 . 1 1 68 68 ARG CA C 13 59.58 0.25 . 1 . . . . 54 . . . 6117 1 527 . 1 1 68 68 ARG HA H 1 2.89 0.03 . 1 . . . . 54 . . . 6117 1 528 . 1 1 68 68 ARG CB C 13 30.90 0.25 . 1 . . . . 54 . . . 6117 1 529 . 1 1 68 68 ARG HB3 H 1 1.10 0.03 . 2 . . . . 54 . . . 6117 1 530 . 1 1 68 68 ARG HB2 H 1 1.33 0.03 . 2 . . . . 54 . . . 6117 1 531 . 1 1 68 68 ARG CG C 13 25.98 0.25 . 1 . . . . 54 . . . 6117 1 532 . 1 1 68 68 ARG HG3 H 1 0.65 0.03 . 2 . . . . 54 . . . 6117 1 533 . 1 1 68 68 ARG HG2 H 1 0.44 0.03 . 2 . . . . 54 . . . 6117 1 534 . 1 1 68 68 ARG CD C 13 43.00 0.25 . 1 . . . . 54 . . . 6117 1 535 . 1 1 68 68 ARG HD3 H 1 1.93 0.03 . 2 . . . . 54 . . . 6117 1 536 . 1 1 68 68 ARG HD2 H 1 1.69 0.03 . 2 . . . . 54 . . . 6117 1 537 . 1 1 68 68 ARG NE N 15 119.33 0.15 . 1 . . . . 54 . . . 6117 1 538 . 1 1 68 68 ARG HE H 1 5.80 0.03 . 1 . . . . 54 . . . 6117 1 539 . 1 1 69 69 GLU N N 15 118.02 0.15 . 1 . . . . 55 . . . 6117 1 540 . 1 1 69 69 GLU H H 1 8.43 0.03 . 1 . . . . 55 . . . 6117 1 541 . 1 1 69 69 GLU CA C 13 60.12 0.25 . 1 . . . . 55 . . . 6117 1 542 . 1 1 69 69 GLU HA H 1 4.05 0.03 . 1 . . . . 55 . . . 6117 1 543 . 1 1 69 69 GLU CB C 13 29.72 0.25 . 1 . . . . 55 . . . 6117 1 544 . 1 1 69 69 GLU HB3 H 1 2.50 0.03 . 2 . . . . 55 . . . 6117 1 545 . 1 1 69 69 GLU HB2 H 1 2.37 0.03 . 2 . . . . 55 . . . 6117 1 546 . 1 1 69 69 GLU CG C 13 36.96 0.25 . 1 . . . . 55 . . . 6117 1 547 . 1 1 69 69 GLU HG3 H 1 2.75 0.03 . 2 . . . . 55 . . . 6117 1 548 . 1 1 69 69 GLU HG2 H 1 2.63 0.03 . 2 . . . . 55 . . . 6117 1 549 . 1 1 70 70 GLU N N 15 118.23 0.15 . 1 . . . . 56 . . . 6117 1 550 . 1 1 70 70 GLU H H 1 8.19 0.03 . 1 . . . . 56 . . . 6117 1 551 . 1 1 70 70 GLU CA C 13 59.86 0.25 . 1 . . . . 56 . . . 6117 1 552 . 1 1 70 70 GLU HA H 1 4.26 0.03 . 1 . . . . 56 . . . 6117 1 553 . 1 1 70 70 GLU CB C 13 29.78 0.25 . 1 . . . . 56 . . . 6117 1 554 . 1 1 70 70 GLU HB3 H 1 2.27 0.03 . 2 . . . . 56 . . . 6117 1 555 . 1 1 70 70 GLU HB2 H 1 2.17 0.03 . 2 . . . . 56 . . . 6117 1 556 . 1 1 70 70 GLU CG C 13 36.45 0.25 . 1 . . . . 56 . . . 6117 1 557 . 1 1 70 70 GLU HG3 H 1 2.50 0.03 . 2 . . . . 56 . . . 6117 1 558 . 1 1 70 70 GLU HG2 H 1 2.36 0.03 . 2 . . . . 56 . . . 6117 1 559 . 1 1 71 71 THR N N 15 115.83 0.15 . 1 . . . . 57 . . . 6117 1 560 . 1 1 71 71 THR H H 1 8.26 0.03 . 1 . . . . 57 . . . 6117 1 561 . 1 1 71 71 THR CA C 13 67.00 0.25 . 1 . . . . 57 . . . 6117 1 562 . 1 1 71 71 THR HA H 1 3.90 0.03 . 1 . . . . 57 . . . 6117 1 563 . 1 1 71 71 THR CB C 13 68.88 0.25 . 1 . . . . 57 . . . 6117 1 564 . 1 1 71 71 THR HB H 1 4.14 0.03 . 1 . . . . 57 . . . 6117 1 565 . 1 1 71 71 THR CG2 C 13 21.20 0.25 . 1 . . . . 57 . . . 6117 1 566 . 1 1 71 71 THR HG21 H 1 1.20 0.03 . 1 . . . . 57 . . . 6117 1 567 . 1 1 71 71 THR HG22 H 1 1.20 0.03 . 1 . . . . 57 . . . 6117 1 568 . 1 1 71 71 THR HG23 H 1 1.20 0.03 . 1 . . . . 57 . . . 6117 1 569 . 1 1 72 72 ALA N N 15 124.58 0.15 . 1 . . . . 58 . . . 6117 1 570 . 1 1 72 72 ALA H H 1 7.87 0.03 . 1 . . . . 58 . . . 6117 1 571 . 1 1 72 72 ALA CA C 13 55.83 0.25 . 1 . . . . 58 . . . 6117 1 572 . 1 1 72 72 ALA HA H 1 3.77 0.03 . 1 . . . . 58 . . . 6117 1 573 . 1 1 72 72 ALA CB C 13 16.84 0.25 . 1 . . . . 58 . . . 6117 1 574 . 1 1 72 72 ALA HB1 H 1 0.65 0.03 . 1 . . . . 58 . . . 6117 1 575 . 1 1 72 72 ALA HB2 H 1 0.65 0.03 . 1 . . . . 58 . . . 6117 1 576 . 1 1 72 72 ALA HB3 H 1 0.65 0.03 . 1 . . . . 58 . . . 6117 1 577 . 1 1 73 73 HIS N N 15 116.96 0.15 . 1 . . . . 59 . . . 6117 1 578 . 1 1 73 73 HIS H H 1 8.55 0.03 . 1 . . . . 59 . . . 6117 1 579 . 1 1 73 73 HIS CA C 13 60.81 0.25 . 1 . . . . 59 . . . 6117 1 580 . 1 1 73 73 HIS HA H 1 4.70 0.03 . 1 . . . . 59 . . . 6117 1 581 . 1 1 73 73 HIS CB C 13 31.17 0.25 . 1 . . . . 59 . . . 6117 1 582 . 1 1 73 73 HIS HB3 H 1 3.45 0.03 . 2 . . . . 59 . . . 6117 1 583 . 1 1 73 73 HIS CD2 C 13 120.20 0.25 . 1 . . . . 59 . . . 6117 1 584 . 1 1 73 73 HIS HD2 H 1 7.29 0.03 . 2 . . . . 59 . . . 6117 1 585 . 1 1 73 73 HIS CE1 C 13 136.86 0.25 . 1 . . . . 59 . . . 6117 1 586 . 1 1 73 73 HIS HE1 H 1 7.84 0.03 . 2 . . . . 59 . . . 6117 1 587 . 1 1 74 74 LYS N N 15 118.88 0.15 . 1 . . . . 60 . . . 6117 1 588 . 1 1 74 74 LYS H H 1 7.83 0.03 . 1 . . . . 60 . . . 6117 1 589 . 1 1 74 74 LYS CA C 13 60.60 0.25 . 1 . . . . 60 . . . 6117 1 590 . 1 1 74 74 LYS HA H 1 4.29 0.03 . 1 . . . . 60 . . . 6117 1 591 . 1 1 74 74 LYS CB C 13 32.28 0.25 . 1 . . . . 60 . . . 6117 1 592 . 1 1 74 74 LYS HB3 H 1 2.20 0.03 . 2 . . . . 60 . . . 6117 1 593 . 1 1 74 74 LYS HB2 H 1 2.09 0.03 . 2 . . . . 60 . . . 6117 1 594 . 1 1 74 74 LYS CG C 13 25.56 0.25 . 1 . . . . 60 . . . 6117 1 595 . 1 1 74 74 LYS HG3 H 1 1.58 0.03 . 2 . . . . 60 . . . 6117 1 596 . 1 1 74 74 LYS HG2 H 1 1.86 0.03 . 2 . . . . 60 . . . 6117 1 597 . 1 1 74 74 LYS CD C 13 29.74 0.25 . 1 . . . . 60 . . . 6117 1 598 . 1 1 74 74 LYS HD3 H 1 1.81 0.03 . 2 . . . . 60 . . . 6117 1 599 . 1 1 74 74 LYS CE C 13 42.10 0.25 . 1 . . . . 60 . . . 6117 1 600 . 1 1 74 74 LYS HE3 H 1 3.05 0.03 . 2 . . . . 60 . . . 6117 1 601 . 1 1 75 75 VAL N N 15 121.87 0.15 . 1 . . . . 61 . . . 6117 1 602 . 1 1 75 75 VAL H H 1 8.24 0.03 . 1 . . . . 61 . . . 6117 1 603 . 1 1 75 75 VAL CA C 13 66.32 0.25 . 1 . . . . 61 . . . 6117 1 604 . 1 1 75 75 VAL HA H 1 3.66 0.03 . 1 . . . . 61 . . . 6117 1 605 . 1 1 75 75 VAL CB C 13 31.59 0.25 . 1 . . . . 61 . . . 6117 1 606 . 1 1 75 75 VAL HB H 1 1.97 0.03 . 1 . . . . 61 . . . 6117 1 607 . 1 1 75 75 VAL CG2 C 13 22.60 0.25 . 2 . . . . 61 . . . 6117 1 608 . 1 1 75 75 VAL HG21 H 1 1.07 0.03 . 4 . . . . 61 . . . 6117 1 609 . 1 1 75 75 VAL HG22 H 1 1.07 0.03 . 4 . . . . 61 . . . 6117 1 610 . 1 1 75 75 VAL HG23 H 1 1.07 0.03 . 4 . . . . 61 . . . 6117 1 611 . 1 1 75 75 VAL CG1 C 13 22.00 0.25 . 2 . . . . 61 . . . 6117 1 612 . 1 1 75 75 VAL HG11 H 1 0.94 0.03 . 4 . . . . 61 . . . 6117 1 613 . 1 1 75 75 VAL HG12 H 1 0.94 0.03 . 4 . . . . 61 . . . 6117 1 614 . 1 1 75 75 VAL HG13 H 1 0.94 0.03 . 4 . . . . 61 . . . 6117 1 615 . 1 1 76 76 ALA N N 15 125.86 0.15 . 1 . . . . 62 . . . 6117 1 616 . 1 1 76 76 ALA H H 1 8.29 0.03 . 1 . . . . 62 . . . 6117 1 617 . 1 1 76 76 ALA CA C 13 55.39 0.25 . 1 . . . . 62 . . . 6117 1 618 . 1 1 76 76 ALA HA H 1 3.84 0.03 . 1 . . . . 62 . . . 6117 1 619 . 1 1 76 76 ALA CB C 13 16.71 0.25 . 1 . . . . 62 . . . 6117 1 620 . 1 1 76 76 ALA HB1 H 1 0.61 0.03 . 1 . . . . 62 . . . 6117 1 621 . 1 1 76 76 ALA HB2 H 1 0.61 0.03 . 1 . . . . 62 . . . 6117 1 622 . 1 1 76 76 ALA HB3 H 1 0.61 0.03 . 1 . . . . 62 . . . 6117 1 623 . 1 1 77 77 TRP N N 15 117.11 0.15 . 1 . . . . 63 . . . 6117 1 624 . 1 1 77 77 TRP H H 1 8.64 0.03 . 1 . . . . 63 . . . 6117 1 625 . 1 1 77 77 TRP CA C 13 60.95 0.25 . 1 . . . . 63 . . . 6117 1 626 . 1 1 77 77 TRP HA H 1 4.40 0.03 . 1 . . . . 63 . . . 6117 1 627 . 1 1 77 77 TRP CB C 13 29.80 0.25 . 1 . . . . 63 . . . 6117 1 628 . 1 1 77 77 TRP HB3 H 1 3.35 0.03 . 2 . . . . 63 . . . 6117 1 629 . 1 1 77 77 TRP HB2 H 1 3.21 0.03 . 2 . . . . 63 . . . 6117 1 630 . 1 1 77 77 TRP CD1 C 13 127.78 0.25 . 2 . . . . 63 . . . 6117 1 631 . 1 1 77 77 TRP HD1 H 1 7.33 0.03 . 1 . . . . 63 . . . 6117 1 632 . 1 1 77 77 TRP NE1 N 15 127.921 0.15 . 1 . . . . 63 . . . 6117 1 633 . 1 1 77 77 TRP HE1 H 1 9.88 0.03 . 2 . . . . 63 . . . 6117 1 634 . 1 1 77 77 TRP CZ2 C 13 114.69 0.25 . 2 . . . . 63 . . . 6117 1 635 . 1 1 77 77 TRP HZ2 H 1 7.33 0.03 . 2 . . . . 63 . . . 6117 1 636 . 1 1 77 77 TRP CH2 C 13 123.84 0.03 . 1 . . . . 63 . . . 6117 1 637 . 1 1 77 77 TRP HH2 H 1 6.52 0.03 . 1 . . . . 63 . . . 6117 1 638 . 1 1 77 77 TRP CZ3 C 13 122.11 0.25 . 2 . . . . 63 . . . 6117 1 639 . 1 1 77 77 TRP HZ3 H 1 5.55 0.03 . 2 . . . . 63 . . . 6117 1 640 . 1 1 78 78 ALA N N 15 120.70 0.15 . 1 . . . . 64 . . . 6117 1 641 . 1 1 78 78 ALA H H 1 7.98 0.03 . 1 . . . . 64 . . . 6117 1 642 . 1 1 78 78 ALA CA C 13 55.41 0.25 . 1 . . . . 64 . . . 6117 1 643 . 1 1 78 78 ALA HA H 1 4.20 0.03 . 1 . . . . 64 . . . 6117 1 644 . 1 1 78 78 ALA CB C 13 17.67 0.25 . 1 . . . . 64 . . . 6117 1 645 . 1 1 78 78 ALA HB1 H 1 1.60 0.03 . 1 . . . . 64 . . . 6117 1 646 . 1 1 78 78 ALA HB2 H 1 1.60 0.03 . 1 . . . . 64 . . . 6117 1 647 . 1 1 78 78 ALA HB3 H 1 1.60 0.03 . 1 . . . . 64 . . . 6117 1 648 . 1 1 79 79 ALA N N 15 121.52 0.15 . 1 . . . . 65 . . . 6117 1 649 . 1 1 79 79 ALA H H 1 7.96 0.03 . 1 . . . . 65 . . . 6117 1 650 . 1 1 79 79 ALA CA C 13 54.90 0.25 . 1 . . . . 65 . . . 6117 1 651 . 1 1 79 79 ALA HA H 1 4.13 0.03 . 1 . . . . 65 . . . 6117 1 652 . 1 1 79 79 ALA CB C 13 17.90 0.25 . 1 . . . . 65 . . . 6117 1 653 . 1 1 79 79 ALA HB1 H 1 1.43 0.03 . 1 . . . . 65 . . . 6117 1 654 . 1 1 79 79 ALA HB2 H 1 1.43 0.03 . 1 . . . . 65 . . . 6117 1 655 . 1 1 79 79 ALA HB3 H 1 1.43 0.03 . 1 . . . . 65 . . . 6117 1 656 . 1 1 80 80 VAL N N 15 120.31 0.15 . 1 . . . . 66 . . . 6117 1 657 . 1 1 80 80 VAL H H 1 8.05 0.03 . 1 . . . . 66 . . . 6117 1 658 . 1 1 80 80 VAL CA C 13 67.40 0.25 . 1 . . . . 66 . . . 6117 1 659 . 1 1 80 80 VAL HA H 1 3.57 0.03 . 1 . . . . 66 . . . 6117 1 660 . 1 1 80 80 VAL CB C 13 32.11 0.25 . 1 . . . . 66 . . . 6117 1 661 . 1 1 80 80 VAL HB H 1 2.29 0.03 . 1 . . . . 66 . . . 6117 1 662 . 1 1 80 80 VAL CG2 C 13 24.40 0.25 . 2 . . . . 66 . . . 6117 1 663 . 1 1 80 80 VAL HG21 H 1 0.87 0.03 . 4 . . . . 66 . . . 6117 1 664 . 1 1 80 80 VAL HG22 H 1 0.87 0.03 . 4 . . . . 66 . . . 6117 1 665 . 1 1 80 80 VAL HG23 H 1 0.87 0.03 . 4 . . . . 66 . . . 6117 1 666 . 1 1 80 80 VAL CG1 C 13 21.80 0.25 . 2 . . . . 66 . . . 6117 1 667 . 1 1 80 80 VAL HG11 H 1 0.61 0.03 . 4 . . . . 66 . . . 6117 1 668 . 1 1 80 80 VAL HG12 H 1 0.61 0.03 . 4 . . . . 66 . . . 6117 1 669 . 1 1 80 80 VAL HG13 H 1 0.61 0.03 . 4 . . . . 66 . . . 6117 1 670 . 1 1 81 81 LYS N N 15 118.57 0.15 . 1 . . . . 67 . . . 6117 1 671 . 1 1 81 81 LYS H H 1 8.59 0.03 . 1 . . . . 67 . . . 6117 1 672 . 1 1 81 81 LYS CA C 13 58.60 0.25 . 1 . . . . 67 . . . 6117 1 673 . 1 1 81 81 LYS HA H 1 4.94 0.03 . 1 . . . . 67 . . . 6117 1 674 . 1 1 81 81 LYS CB C 13 32.83 0.25 . 1 . . . . 67 . . . 6117 1 675 . 1 1 81 81 LYS HB3 H 1 2.33 0.03 . 2 . . . . 67 . . . 6117 1 676 . 1 1 81 81 LYS HB2 H 1 2.06 0.03 . 2 . . . . 67 . . . 6117 1 677 . 1 1 81 81 LYS CG C 13 27.15 0.25 . 1 . . . . 67 . . . 6117 1 678 . 1 1 81 81 LYS HG3 H 1 1.98 0.03 . 2 . . . . 67 . . . 6117 1 679 . 1 1 81 81 LYS HG2 H 1 2.16 0.03 . 2 . . . . 67 . . . 6117 1 680 . 1 1 81 81 LYS CD C 13 29.95 0.25 . 1 . . . . 67 . . . 6117 1 681 . 1 1 81 81 LYS CE C 13 42.26 0.25 . 1 . . . . 67 . . . 6117 1 682 . 1 1 81 81 LYS HE3 H 1 3.19 0.03 . 2 . . . . 67 . . . 6117 1 683 . 1 1 81 81 LYS HE2 H 1 3.08 0.03 . 2 . . . . 67 . . . 6117 1 684 . 1 1 82 82 HIS N N 15 115.12 0.15 . 1 . . . . 68 . . . 6117 1 685 . 1 1 82 82 HIS H H 1 7.63 0.03 . 1 . . . . 68 . . . 6117 1 686 . 1 1 82 82 HIS CA C 13 58.50 0.25 . 1 . . . . 68 . . . 6117 1 687 . 1 1 82 82 HIS HA H 1 4.64 0.03 . 1 . . . . 68 . . . 6117 1 688 . 1 1 82 82 HIS CB C 13 29.42 0.25 . 1 . . . . 68 . . . 6117 1 689 . 1 1 82 82 HIS HB3 H 1 3.47 0.03 . 1 . . . . 68 . . . 6117 1 690 . 1 1 82 82 HIS HB2 H 1 3.47 0.03 . 1 . . . . 68 . . . 6117 1 691 . 1 1 82 82 HIS CD2 C 13 120.19 0.25 . 1 . . . . 68 . . . 6117 1 692 . 1 1 82 82 HIS HD2 H 1 7.46 0.03 . 2 . . . . 68 . . . 6117 1 693 . 1 1 83 83 GLU N N 15 114.19 0.15 . 1 . . . . 69 . . . 6117 1 694 . 1 1 83 83 GLU H H 1 7.83 0.03 . 1 . . . . 69 . . . 6117 1 695 . 1 1 83 83 GLU CA C 13 56.79 0.25 . 1 . . . . 69 . . . 6117 1 696 . 1 1 83 83 GLU HA H 1 4.65 0.03 . 1 . . . . 69 . . . 6117 1 697 . 1 1 83 83 GLU CB C 13 33.98 0.25 . 1 . . . . 69 . . . 6117 1 698 . 1 1 83 83 GLU HB3 H 1 2.31 0.03 . 2 . . . . 69 . . . 6117 1 699 . 1 1 83 83 GLU HB2 H 1 2.05 0.03 . 2 . . . . 69 . . . 6117 1 700 . 1 1 83 83 GLU CG C 13 37.09 0.25 . 1 . . . . 69 . . . 6117 1 701 . 1 1 83 83 GLU HG3 H 1 2.43 0.03 . 2 . . . . 69 . . . 6117 1 702 . 1 1 83 83 GLU HG2 H 1 2.28 0.03 . 2 . . . . 69 . . . 6117 1 703 . 1 1 84 84 TYR N N 15 120.39 0.15 . 1 . . . . 70 . . . 6117 1 704 . 1 1 84 84 TYR H H 1 8.92 0.03 . 1 . . . . 70 . . . 6117 1 705 . 1 1 84 84 TYR CA C 13 57.90 0.25 . 1 . . . . 70 . . . 6117 1 706 . 1 1 84 84 TYR HA H 1 5.13 0.03 . 1 . . . . 70 . . . 6117 1 707 . 1 1 84 84 TYR CB C 13 42.88 0.25 . 1 . . . . 70 . . . 6117 1 708 . 1 1 84 84 TYR HB3 H 1 3.23 0.03 . 2 . . . . 70 . . . 6117 1 709 . 1 1 84 84 TYR HB2 H 1 3.07 0.03 . 2 . . . . 70 . . . 6117 1 710 . 1 1 84 84 TYR CD1 C 13 132.68 0.25 . 2 . . . . 70 . . . 6117 1 711 . 1 1 84 84 TYR HD1 H 1 7.12 0.03 . 2 . . . . 70 . . . 6117 1 712 . 1 1 84 84 TYR CE1 C 13 117.64 0.25 . 2 . . . . 70 . . . 6117 1 713 . 1 1 84 84 TYR HE1 H 1 6.86 0.03 . 2 . . . . 70 . . . 6117 1 714 . 1 1 85 85 ALA N N 15 120.45 0.15 . 1 . . . . 71 . . . 6117 1 715 . 1 1 85 85 ALA H H 1 9.28 0.03 . 1 . . . . 71 . . . 6117 1 716 . 1 1 85 85 ALA CA C 13 50.54 0.25 . 1 . . . . 71 . . . 6117 1 717 . 1 1 85 85 ALA HA H 1 4.83 0.03 . 1 . . . . 71 . . . 6117 1 718 . 1 1 85 85 ALA CB C 13 22.98 0.25 . 1 . . . . 71 . . . 6117 1 719 . 1 1 85 85 ALA HB1 H 1 1.32 0.03 . 1 . . . . 71 . . . 6117 1 720 . 1 1 85 85 ALA HB2 H 1 1.32 0.03 . 1 . . . . 71 . . . 6117 1 721 . 1 1 85 85 ALA HB3 H 1 1.32 0.03 . 1 . . . . 71 . . . 6117 1 722 . 1 1 86 86 LYS N N 15 125.45 0.15 . 1 . . . . 72 . . . 6117 1 723 . 1 1 86 86 LYS H H 1 8.06 0.03 . 1 . . . . 72 . . . 6117 1 724 . 1 1 86 86 LYS CA C 13 56.16 0.25 . 1 . . . . 72 . . . 6117 1 725 . 1 1 86 86 LYS HA H 1 3.53 0.03 . 1 . . . . 72 . . . 6117 1 726 . 1 1 86 86 LYS CB C 13 31.64 0.25 . 1 . . . . 72 . . . 6117 1 727 . 1 1 86 86 LYS HB3 H 1 1.09 0.03 . 2 . . . . 72 . . . 6117 1 728 . 1 1 86 86 LYS HB2 H 1 0.07 0.03 . 2 . . . . 72 . . . 6117 1 729 . 1 1 86 86 LYS CG C 13 24.00 0.25 . 1 . . . . 72 . . . 6117 1 730 . 1 1 86 86 LYS HG3 H 1 0.33 0.03 . 2 . . . . 72 . . . 6117 1 731 . 1 1 86 86 LYS HG2 H 1 0.95 0.03 . 2 . . . . 72 . . . 6117 1 732 . 1 1 86 86 LYS CD C 13 28.85 0.25 . 1 . . . . 72 . . . 6117 1 733 . 1 1 86 86 LYS HD3 H 1 1.28 0.03 . 2 . . . . 72 . . . 6117 1 734 . 1 1 86 86 LYS HD2 H 1 1.42 0.03 . 2 . . . . 72 . . . 6117 1 735 . 1 1 86 86 LYS CE C 13 41.40 0.25 . 1 . . . . 72 . . . 6117 1 736 . 1 1 86 86 LYS HE3 H 1 2.81 0.03 . 2 . . . . 72 . . . 6117 1 737 . 1 1 86 86 LYS HE2 H 1 2.73 0.03 . 2 . . . . 72 . . . 6117 1 738 . 1 1 87 87 GLY N N 15 113.11 0.15 . 1 . . . . 73 . . . 6117 1 739 . 1 1 87 87 GLY H H 1 8.68 0.03 . 1 . . . . 73 . . . 6117 1 740 . 1 1 87 87 GLY CA C 13 44.01 0.25 . 1 . . . . 73 . . . 6117 1 741 . 1 1 87 87 GLY HA3 H 1 4.64 0.03 . 2 . . . . 73 . . . 6117 1 742 . 1 1 87 87 GLY HA2 H 1 3.88 0.03 . 2 . . . . 73 . . . 6117 1 743 . 1 1 88 88 ASP N N 15 120.80 0.15 . 1 . . . . 74 . . . 6117 1 744 . 1 1 88 88 ASP H H 1 8.74 0.03 . 1 . . . . 74 . . . 6117 1 745 . 1 1 88 88 ASP CA C 13 56.06 0.25 . 1 . . . . 74 . . . 6117 1 746 . 1 1 88 88 ASP HA H 1 4.44 0.03 . 1 . . . . 74 . . . 6117 1 747 . 1 1 88 88 ASP CB C 13 40.18 0.25 . 1 . . . . 74 . . . 6117 1 748 . 1 1 88 88 ASP HB3 H 1 2.71 0.03 . 2 . . . . 74 . . . 6117 1 749 . 1 1 88 88 ASP HB2 H 1 2.64 0.03 . 2 . . . . 74 . . . 6117 1 750 . 1 1 89 89 ASP N N 15 117.74 0.15 . 1 . . . . 75 . . . 6117 1 751 . 1 1 89 89 ASP H H 1 8.31 0.03 . 1 . . . . 75 . . . 6117 1 752 . 1 1 89 89 ASP CA C 13 52.68 0.25 . 1 . . . . 75 . . . 6117 1 753 . 1 1 89 89 ASP HA H 1 4.50 0.03 . 1 . . . . 75 . . . 6117 1 754 . 1 1 89 89 ASP CB C 13 39.80 0.25 . 1 . . . . 75 . . . 6117 1 755 . 1 1 89 89 ASP HB3 H 1 3.05 0.03 . 2 . . . . 75 . . . 6117 1 756 . 1 1 89 89 ASP HB2 H 1 2.68 0.03 . 2 . . . . 75 . . . 6117 1 757 . 1 1 90 90 ASP N N 15 114.05 0.15 . 1 . . . . 76 . . . 6117 1 758 . 1 1 90 90 ASP H H 1 8.22 0.03 . 1 . . . . 76 . . . 6117 1 759 . 1 1 90 90 ASP CA C 13 56.33 0.25 . 1 . . . . 76 . . . 6117 1 760 . 1 1 90 90 ASP HA H 1 4.16 0.03 . 1 . . . . 76 . . . 6117 1 761 . 1 1 90 90 ASP CB C 13 39.65 0.25 . 1 . . . . 76 . . . 6117 1 762 . 1 1 90 90 ASP HB3 H 1 2.99 0.03 . 2 . . . . 76 . . . 6117 1 763 . 1 1 90 90 ASP HB2 H 1 2.87 0.03 . 2 . . . . 76 . . . 6117 1 764 . 1 1 91 91 LYS N N 15 116.31 0.15 . 1 . . . . 77 . . . 6117 1 765 . 1 1 91 91 LYS H H 1 7.66 0.03 . 1 . . . . 77 . . . 6117 1 766 . 1 1 91 91 LYS CA C 13 54.60 0.25 . 1 . . . . 77 . . . 6117 1 767 . 1 1 91 91 LYS HA H 1 4.78 0.03 . 1 . . . . 77 . . . 6117 1 768 . 1 1 91 91 LYS CB C 13 34.10 0.25 . 1 . . . . 77 . . . 6117 1 769 . 1 1 91 91 LYS HB3 H 1 1.80 0.03 . 2 . . . . 77 . . . 6117 1 770 . 1 1 91 91 LYS HB2 H 1 1.71 0.03 . 2 . . . . 77 . . . 6117 1 771 . 1 1 91 91 LYS CG C 13 25.22 0.25 . 1 . . . . 77 . . . 6117 1 772 . 1 1 91 91 LYS HG3 H 1 1.31 0.03 . 2 . . . . 77 . . . 6117 1 773 . 1 1 91 91 LYS HG2 H 1 1.44 0.03 . 2 . . . . 77 . . . 6117 1 774 . 1 1 91 91 LYS CD C 13 28.93 0.25 . 1 . . . . 77 . . . 6117 1 775 . 1 1 91 91 LYS HD3 H 1 1.43 0.03 . 2 . . . . 77 . . . 6117 1 776 . 1 1 91 91 LYS CE C 13 42.23 0.25 . 1 . . . . 77 . . . 6117 1 777 . 1 1 91 91 LYS HE3 H 1 2.96 0.03 . 2 . . . . 77 . . . 6117 1 778 . 1 1 92 92 TRP N N 15 121.63 0.15 . 1 . . . . 78 . . . 6117 1 779 . 1 1 92 92 TRP H H 1 8.59 0.03 . 1 . . . . 78 . . . 6117 1 780 . 1 1 92 92 TRP CA C 13 57.34 0.25 . 1 . . . . 78 . . . 6117 1 781 . 1 1 92 92 TRP HA H 1 4.92 0.03 . 1 . . . . 78 . . . 6117 1 782 . 1 1 92 92 TRP CB C 13 29.93 0.25 . 1 . . . . 78 . . . 6117 1 783 . 1 1 92 92 TRP HB3 H 1 3.04 0.03 . 1 . . . . 78 . . . 6117 1 784 . 1 1 92 92 TRP HB2 H 1 3.04 0.03 . 1 . . . . 78 . . . 6117 1 785 . 1 1 92 92 TRP CD1 C 13 126.41 0.25 . 2 . . . . 78 . . . 6117 1 786 . 1 1 92 92 TRP HD1 H 1 7.34 0.03 . 1 . . . . 78 . . . 6117 1 787 . 1 1 92 92 TRP NE1 N 15 129.95 0.15 . 1 . . . . 78 . . . 6117 1 788 . 1 1 92 92 TRP HE1 H 1 10.52 0.03 . 2 . . . . 78 . . . 6117 1 789 . 1 1 92 92 TRP CZ2 C 13 114.77 0.25 . 2 . . . . 78 . . . 6117 1 790 . 1 1 92 92 TRP HZ2 H 1 7.28 0.03 . 2 . . . . 78 . . . 6117 1 791 . 1 1 93 93 HIS N N 15 117.36 0.15 . 1 . . . . 79 . . . 6117 1 792 . 1 1 93 93 HIS H H 1 9.18 0.03 . 1 . . . . 79 . . . 6117 1 793 . 1 1 93 93 HIS CA C 13 53.81 0.25 . 1 . . . . 79 . . . 6117 1 794 . 1 1 93 93 HIS HA H 1 5.24 0.03 . 1 . . . . 79 . . . 6117 1 795 . 1 1 93 93 HIS CB C 13 32.14 0.25 . 1 . . . . 79 . . . 6117 1 796 . 1 1 93 93 HIS HB3 H 1 3.36 0.03 . 2 . . . . 79 . . . 6117 1 797 . 1 1 93 93 HIS HB2 H 1 3.16 0.03 . 2 . . . . 79 . . . 6117 1 798 . 1 1 93 93 HIS CD2 C 13 120.66 0.25 . 1 . . . . 79 . . . 6117 1 799 . 1 1 93 93 HIS HD2 H 1 7.13 0.03 . 2 . . . . 79 . . . 6117 1 800 . 1 1 94 94 LYS N N 15 126.71 0.15 . 1 . . . . 80 . . . 6117 1 801 . 1 1 94 94 LYS H H 1 9.31 0.03 . 1 . . . . 80 . . . 6117 1 802 . 1 1 94 94 LYS CA C 13 57.46 0.25 . 1 . . . . 80 . . . 6117 1 803 . 1 1 94 94 LYS HA H 1 3.54 0.03 . 1 . . . . 80 . . . 6117 1 804 . 1 1 94 94 LYS CB C 13 32.54 0.25 . 1 . . . . 80 . . . 6117 1 805 . 1 1 94 94 LYS HB3 H 1 1.84 0.03 . 2 . . . . 80 . . . 6117 1 806 . 1 1 94 94 LYS HB2 H 1 1.66 0.03 . 2 . . . . 80 . . . 6117 1 807 . 1 1 94 94 LYS CG C 13 25.07 0.25 . 1 . . . . 80 . . . 6117 1 808 . 1 1 94 94 LYS HG3 H 1 1.22 0.03 . 2 . . . . 80 . . . 6117 1 809 . 1 1 94 94 LYS HG2 H 1 1.49 0.03 . 2 . . . . 80 . . . 6117 1 810 . 1 1 94 94 LYS CD C 13 28.90 0.25 . 1 . . . . 80 . . . 6117 1 811 . 1 1 94 94 LYS HD3 H 1 1.64 0.03 . 2 . . . . 80 . . . 6117 1 812 . 1 1 94 94 LYS CE C 13 42.22 0.25 . 1 . . . . 80 . . . 6117 1 813 . 1 1 94 94 LYS HE3 H 1 3.04 0.03 . 2 . . . . 80 . . . 6117 1 814 . 1 1 95 95 LYS N N 15 126.57 0.15 . 1 . . . . 81 . . . 6117 1 815 . 1 1 95 95 LYS H H 1 8.36 0.03 . 1 . . . . 81 . . . 6117 1 816 . 1 1 95 95 LYS CA C 13 57.85 0.25 . 1 . . . . 81 . . . 6117 1 817 . 1 1 95 95 LYS HA H 1 4.19 0.03 . 1 . . . . 81 . . . 6117 1 818 . 1 1 95 95 LYS CB C 13 33.28 0.25 . 1 . . . . 81 . . . 6117 1 819 . 1 1 95 95 LYS HB3 H 1 1.86 0.03 . 2 . . . . 81 . . . 6117 1 820 . 1 1 95 95 LYS HB2 H 1 1.57 0.03 . 2 . . . . 81 . . . 6117 1 821 . 1 1 95 95 LYS CG C 13 25.74 0.25 . 1 . . . . 81 . . . 6117 1 822 . 1 1 95 95 LYS HG3 H 1 1.15 0.03 . 1 . . . . 81 . . . 6117 1 823 . 1 1 95 95 LYS HG2 H 1 1.15 0.03 . 1 . . . . 81 . . . 6117 1 824 . 1 1 95 95 LYS CD C 13 29.10 0.25 . 1 . . . . 81 . . . 6117 1 825 . 1 1 95 95 LYS HD3 H 1 1.41 0.03 . 2 . . . . 81 . . . 6117 1 826 . 1 1 95 95 LYS CE C 13 42.08 0.25 . 1 . . . . 81 . . . 6117 1 827 . 1 1 95 95 LYS HE3 H 1 2.92 0.03 . 2 . . . . 81 . . . 6117 1 828 . 1 1 96 96 SER N N 15 122.08 0.15 . 1 . . . . 82 . . . 6117 1 829 . 1 1 96 96 SER H H 1 8.00 0.03 . 1 . . . . 82 . . . 6117 1 830 . 1 1 96 96 SER CA C 13 59.80 0.25 . 1 . . . . 82 . . . 6117 1 831 . 1 1 96 96 SER HA H 1 4.26 0.03 . 1 . . . . 82 . . . 6117 1 832 . 1 1 96 96 SER CB C 13 64.76 0.25 . 1 . . . . 82 . . . 6117 1 833 . 1 1 96 96 SER HB3 H 1 3.83 0.03 . 2 . . . . 82 . . . 6117 1 stop_ save_