data_18413 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18413 _Entry.Title ; Apo-AdcR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-04-22 _Entry.Accession_date 2012-04-22 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Backbone assignments of the apo-form of AdcR' _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 Alfredo Guerra . J. . 18413 2 David Giedroc . P. . 18413 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Giedroc Group, Indiana University' . 18413 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18413 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 389 18413 '15N chemical shifts' 131 18413 '1H chemical shifts' 131 18413 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 4 . . 2014-05-14 2012-04-22 update BMRB 'update entry citation' 18413 3 . . 2014-02-24 2012-04-22 update BMRB 'update entry citation' 18413 2 . . 2012-08-23 2012-04-22 update author 'update chemical shifts' 18413 1 . . 2012-05-22 2012-04-22 original author 'original release' 18413 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18414 'AdcR [Zn(II)-form]' 18413 stop_ save_ ############### # Citations # ############### save_apo-AdcR _Citation.Sf_category citations _Citation.Sf_framecode apo-AdcR _Citation.Entry_ID 18413 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23138857 _Citation.Full_citation . _Citation.Title 'Backbone and sterospecific methyl side chain resonance assignments of the homodimeric zinc sensor AdcR (32kDa) in the apo- and Zn(II)-bound states.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 8 _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 11 _Citation.Page_last 14 _Citation.Year 2014 _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 Alfredo Guerra . J. . 18413 1 2 David Giedroc . P. . 18413 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18413 _Assembly.ID 1 _Assembly.Name AdcR _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 33212 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 'AdcR 1' 1 $AdcR A . yes native no no . . . 18413 1 2 'AdcR 2' 1 $AdcR B . no native no no . . . 18413 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 3TGN . . X-ray 2.0 'Structure of the Zn(II)-bound form of the system presented here' . 18413 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Zn(II)-dependent transcriptional regulator' 18413 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AdcR _Entity.Sf_category entity _Entity.Sf_framecode AdcR _Entity.Entry_ID 18413 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name AdcR _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 ; MRQLAKDINAFLNEVILQAE NQHEILIGHCTSEVALTNTQ EHILMLLSEESLTNSELARR LNVSQAAVTKAIKSLVKEGM LETSKDSKDARVIFYQLTDL ARPIAEEHHHHHEHTLLTYE QVATQFTPNEQKVIQRFLTA LVGEIK ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 146 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _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 2015-11-25 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 yes EMBL CP000410.1 . AdcR . . . . . . . . . . . . . . 18413 1 2 no BMRB 18414 . AdcR . . . . . 100.00 146 100.00 100.00 1.30e-99 . . . . 18413 1 3 no PDB 3TGN . "Crystal Structure Of The Zinc-Dependent Marr Family Transcriptional Regulator Adcr In The Zn(Ii)-Bound State" . . . . . 100.00 146 100.00 100.00 1.30e-99 . . . . 18413 1 4 no EMBL CAA96184 . "AdcR protein [Streptococcus pneumoniae]" . . . . . 100.00 146 100.00 100.00 1.30e-99 . . . . 18413 1 5 no EMBL CAR69937 . "MarR-family regulatory protein [Streptococcus pneumoniae ATCC 700669]" . . . . . 100.00 146 99.32 100.00 5.76e-99 . . . . 18413 1 6 no EMBL CBJ23263 . "Zn(2+)-responsive AdcR transcriptional repressor [Streptococcus mitis B6]" . . . . . 100.00 146 98.63 99.32 4.70e-98 . . . . 18413 1 7 no EMBL CBW33569 . "MarR-family regulatory protein [Streptococcus pneumoniae OXC141]" . . . . . 100.00 146 99.32 100.00 5.76e-99 . . . . 18413 1 8 no EMBL CBW35616 . "MarR-family regulatory protein [Streptococcus pneumoniae INV200]" . . . . . 100.00 146 100.00 100.00 1.30e-99 . . . . 18413 1 9 no GB AAK76226 . "adc operon repressor AdcR [Streptococcus pneumoniae TIGR4]" . . . . . 100.00 146 100.00 100.00 1.30e-99 . . . . 18413 1 10 no GB AAL00780 . "Transcriptional repressor for Zn(2+)-responsive expression [Streptococcus pneumoniae R6]" . . . . . 100.00 166 100.00 100.00 7.52e-100 . . . . 18413 1 11 no GB ABJ54931 . "adc operon repressor AdcR [Streptococcus pneumoniae D39]" . . . . . 100.00 146 100.00 100.00 1.30e-99 . . . . 18413 1 12 no GB ACA36761 . "putative transcriptional repressor [Streptococcus pneumoniae Hungary19A-6]" . . . . . 100.00 146 100.00 100.00 1.30e-99 . . . . 18413 1 13 no GB ACB91392 . "adc operon repressor AdcR [Streptococcus pneumoniae CGSP14]" . . . . . 100.00 166 100.00 100.00 7.52e-100 . . . . 18413 1 14 no REF NP_359569 . "adc operon repressor AdcR [Streptococcus pneumoniae R6]" . . . . . 100.00 166 100.00 100.00 7.52e-100 . . . . 18413 1 15 no REF WP_000042198 . "MarR family transcriptional regulator [Streptococcus pneumoniae]" . . . . . 100.00 166 100.00 100.00 7.52e-100 . . . . 18413 1 16 no REF WP_001249307 . "MarR family transcriptional regulator [Streptococcus mitis]" . . . . . 100.00 146 98.63 99.32 8.75e-98 . . . . 18413 1 17 no REF WP_001249308 . "MULTISPECIES: MarR family transcriptional regulator [Streptococcus]" . . . . . 100.00 146 98.63 99.32 4.70e-98 . . . . 18413 1 18 no REF WP_001249309 . "transcriptional regulator AdcR [Streptococcus pneumoniae]" . . . . . 100.00 146 99.32 100.00 5.76e-99 . . . . 18413 1 19 no SP Q04I02 . "RecName: Full=Transcriptional regulator AdcR" . . . . . 100.00 146 100.00 100.00 1.30e-99 . . . . 18413 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Zinc-sensing transcriptional regulator' 18413 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 . 18413 1 2 . ARG . 18413 1 3 . GLN . 18413 1 4 . LEU . 18413 1 5 . ALA . 18413 1 6 . LYS . 18413 1 7 . ASP . 18413 1 8 . ILE . 18413 1 9 . ASN . 18413 1 10 . ALA . 18413 1 11 . PHE . 18413 1 12 . LEU . 18413 1 13 . ASN . 18413 1 14 . GLU . 18413 1 15 . VAL . 18413 1 16 . ILE . 18413 1 17 . LEU . 18413 1 18 . GLN . 18413 1 19 . ALA . 18413 1 20 . GLU . 18413 1 21 . ASN . 18413 1 22 . GLN . 18413 1 23 . HIS . 18413 1 24 . GLU . 18413 1 25 . ILE . 18413 1 26 . LEU . 18413 1 27 . ILE . 18413 1 28 . GLY . 18413 1 29 . HIS . 18413 1 30 . CYS . 18413 1 31 . THR . 18413 1 32 . SER . 18413 1 33 . GLU . 18413 1 34 . VAL . 18413 1 35 . ALA . 18413 1 36 . LEU . 18413 1 37 . THR . 18413 1 38 . ASN . 18413 1 39 . THR . 18413 1 40 . GLN . 18413 1 41 . GLU . 18413 1 42 . HIS . 18413 1 43 . ILE . 18413 1 44 . LEU . 18413 1 45 . MET . 18413 1 46 . LEU . 18413 1 47 . LEU . 18413 1 48 . SER . 18413 1 49 . GLU . 18413 1 50 . GLU . 18413 1 51 . SER . 18413 1 52 . LEU . 18413 1 53 . THR . 18413 1 54 . ASN . 18413 1 55 . SER . 18413 1 56 . GLU . 18413 1 57 . LEU . 18413 1 58 . ALA . 18413 1 59 . ARG . 18413 1 60 . ARG . 18413 1 61 . LEU . 18413 1 62 . ASN . 18413 1 63 . VAL . 18413 1 64 . SER . 18413 1 65 . GLN . 18413 1 66 . ALA . 18413 1 67 . ALA . 18413 1 68 . VAL . 18413 1 69 . THR . 18413 1 70 . LYS . 18413 1 71 . ALA . 18413 1 72 . ILE . 18413 1 73 . LYS . 18413 1 74 . SER . 18413 1 75 . LEU . 18413 1 76 . VAL . 18413 1 77 . LYS . 18413 1 78 . GLU . 18413 1 79 . GLY . 18413 1 80 . MET . 18413 1 81 . LEU . 18413 1 82 . GLU . 18413 1 83 . THR . 18413 1 84 . SER . 18413 1 85 . LYS . 18413 1 86 . ASP . 18413 1 87 . SER . 18413 1 88 . LYS . 18413 1 89 . ASP . 18413 1 90 . ALA . 18413 1 91 . ARG . 18413 1 92 . VAL . 18413 1 93 . ILE . 18413 1 94 . PHE . 18413 1 95 . TYR . 18413 1 96 . GLN . 18413 1 97 . LEU . 18413 1 98 . THR . 18413 1 99 . ASP . 18413 1 100 . LEU . 18413 1 101 . ALA . 18413 1 102 . ARG . 18413 1 103 . PRO . 18413 1 104 . ILE . 18413 1 105 . ALA . 18413 1 106 . GLU . 18413 1 107 . GLU . 18413 1 108 . HIS . 18413 1 109 . HIS . 18413 1 110 . HIS . 18413 1 111 . HIS . 18413 1 112 . HIS . 18413 1 113 . GLU . 18413 1 114 . HIS . 18413 1 115 . THR . 18413 1 116 . LEU . 18413 1 117 . LEU . 18413 1 118 . THR . 18413 1 119 . TYR . 18413 1 120 . GLU . 18413 1 121 . GLN . 18413 1 122 . VAL . 18413 1 123 . ALA . 18413 1 124 . THR . 18413 1 125 . GLN . 18413 1 126 . PHE . 18413 1 127 . THR . 18413 1 128 . PRO . 18413 1 129 . ASN . 18413 1 130 . GLU . 18413 1 131 . GLN . 18413 1 132 . LYS . 18413 1 133 . VAL . 18413 1 134 . ILE . 18413 1 135 . GLN . 18413 1 136 . ARG . 18413 1 137 . PHE . 18413 1 138 . LEU . 18413 1 139 . THR . 18413 1 140 . ALA . 18413 1 141 . LEU . 18413 1 142 . VAL . 18413 1 143 . GLY . 18413 1 144 . GLU . 18413 1 145 . ILE . 18413 1 146 . LYS . 18413 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 18413 1 . ARG 2 2 18413 1 . GLN 3 3 18413 1 . LEU 4 4 18413 1 . ALA 5 5 18413 1 . LYS 6 6 18413 1 . ASP 7 7 18413 1 . ILE 8 8 18413 1 . ASN 9 9 18413 1 . ALA 10 10 18413 1 . PHE 11 11 18413 1 . LEU 12 12 18413 1 . ASN 13 13 18413 1 . GLU 14 14 18413 1 . VAL 15 15 18413 1 . ILE 16 16 18413 1 . LEU 17 17 18413 1 . GLN 18 18 18413 1 . ALA 19 19 18413 1 . GLU 20 20 18413 1 . ASN 21 21 18413 1 . GLN 22 22 18413 1 . HIS 23 23 18413 1 . GLU 24 24 18413 1 . ILE 25 25 18413 1 . LEU 26 26 18413 1 . ILE 27 27 18413 1 . GLY 28 28 18413 1 . HIS 29 29 18413 1 . CYS 30 30 18413 1 . THR 31 31 18413 1 . SER 32 32 18413 1 . GLU 33 33 18413 1 . VAL 34 34 18413 1 . ALA 35 35 18413 1 . LEU 36 36 18413 1 . THR 37 37 18413 1 . ASN 38 38 18413 1 . THR 39 39 18413 1 . GLN 40 40 18413 1 . GLU 41 41 18413 1 . HIS 42 42 18413 1 . ILE 43 43 18413 1 . LEU 44 44 18413 1 . MET 45 45 18413 1 . LEU 46 46 18413 1 . LEU 47 47 18413 1 . SER 48 48 18413 1 . GLU 49 49 18413 1 . GLU 50 50 18413 1 . SER 51 51 18413 1 . LEU 52 52 18413 1 . THR 53 53 18413 1 . ASN 54 54 18413 1 . SER 55 55 18413 1 . GLU 56 56 18413 1 . LEU 57 57 18413 1 . ALA 58 58 18413 1 . ARG 59 59 18413 1 . ARG 60 60 18413 1 . LEU 61 61 18413 1 . ASN 62 62 18413 1 . VAL 63 63 18413 1 . SER 64 64 18413 1 . GLN 65 65 18413 1 . ALA 66 66 18413 1 . ALA 67 67 18413 1 . VAL 68 68 18413 1 . THR 69 69 18413 1 . LYS 70 70 18413 1 . ALA 71 71 18413 1 . ILE 72 72 18413 1 . LYS 73 73 18413 1 . SER 74 74 18413 1 . LEU 75 75 18413 1 . VAL 76 76 18413 1 . LYS 77 77 18413 1 . GLU 78 78 18413 1 . GLY 79 79 18413 1 . MET 80 80 18413 1 . LEU 81 81 18413 1 . GLU 82 82 18413 1 . THR 83 83 18413 1 . SER 84 84 18413 1 . LYS 85 85 18413 1 . ASP 86 86 18413 1 . SER 87 87 18413 1 . LYS 88 88 18413 1 . ASP 89 89 18413 1 . ALA 90 90 18413 1 . ARG 91 91 18413 1 . VAL 92 92 18413 1 . ILE 93 93 18413 1 . PHE 94 94 18413 1 . TYR 95 95 18413 1 . GLN 96 96 18413 1 . LEU 97 97 18413 1 . THR 98 98 18413 1 . ASP 99 99 18413 1 . LEU 100 100 18413 1 . ALA 101 101 18413 1 . ARG 102 102 18413 1 . PRO 103 103 18413 1 . ILE 104 104 18413 1 . ALA 105 105 18413 1 . GLU 106 106 18413 1 . GLU 107 107 18413 1 . HIS 108 108 18413 1 . HIS 109 109 18413 1 . HIS 110 110 18413 1 . HIS 111 111 18413 1 . HIS 112 112 18413 1 . GLU 113 113 18413 1 . HIS 114 114 18413 1 . THR 115 115 18413 1 . LEU 116 116 18413 1 . LEU 117 117 18413 1 . THR 118 118 18413 1 . TYR 119 119 18413 1 . GLU 120 120 18413 1 . GLN 121 121 18413 1 . VAL 122 122 18413 1 . ALA 123 123 18413 1 . THR 124 124 18413 1 . GLN 125 125 18413 1 . PHE 126 126 18413 1 . THR 127 127 18413 1 . PRO 128 128 18413 1 . ASN 129 129 18413 1 . GLU 130 130 18413 1 . GLN 131 131 18413 1 . LYS 132 132 18413 1 . VAL 133 133 18413 1 . ILE 134 134 18413 1 . GLN 135 135 18413 1 . ARG 136 136 18413 1 . PHE 137 137 18413 1 . LEU 138 138 18413 1 . THR 139 139 18413 1 . ALA 140 140 18413 1 . LEU 141 141 18413 1 . VAL 142 142 18413 1 . GLY 143 143 18413 1 . GLU 144 144 18413 1 . ILE 145 145 18413 1 . LYS 146 146 18413 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 18413 _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 $AdcR . 373153 organism . 'Streptococcus pneumoniae' 'Streptococcus pneumoniae D39' . . Bacteria . Streptococcus pneumoniae D39 . . . . . . . . . . . . . . . SPD_2000 . . . . 18413 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 18413 _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 $AdcR . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli DE3 . . . . . . . . . . . . . . . pET3a . . . . . . 18413 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18413 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 AdcR '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $AdcR . . 600 . . uM . . . . 18413 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18413 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18413 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18413 _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' 50 . mM 18413 1 pH 6.00 . pH 18413 1 pressure 1 . atm 18413 1 temperature 273 . K 18413 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18413 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18413 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18413 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18413 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18413 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18413 2 'peak picking' 18413 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18413 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Equipped with cryogenic probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18413 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'Equipped with cryogenic probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 18413 _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 Varian VNMRS . 600 'Equipped with cryogenic probe' . . 18413 1 2 spectrometer_2 Varian VNMRS . 800 'Equipped with cryogenic probe' . . 18413 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 18413 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18413 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18413 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18413 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18413 1 5 '3D HN(CA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18413 1 6 '3D HN(COCA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18413 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18413 _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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18413 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18413 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18413 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18413 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 '2D 1H-15N HSQC' . . . 18413 1 2 '3D HNCO' . . . 18413 1 3 '3D HNCA' . . . 18413 1 4 '3D HN(CO)CA' . . . 18413 1 5 '3D HN(CA)CB' . . . 18413 1 6 '3D HN(COCA)CB' . . . 18413 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 3 3 GLN C C 13 176.301 0 . 1 . . . . 3 GLN C . 18413 1 2 . 1 1 3 3 GLN CA C 13 56.412 0.006 . 1 . . . . 3 GLN CA . 18413 1 3 . 1 1 4 4 LEU H H 1 8.178 0.002 . 1 . . . . 4 LEU H . 18413 1 4 . 1 1 4 4 LEU HD21 H 1 0.788 . . . . . . . 4 LEU HD21 . 18413 1 5 . 1 1 4 4 LEU HD22 H 1 0.788 . . . . . . . 4 LEU HD22 . 18413 1 6 . 1 1 4 4 LEU HD23 H 1 0.788 . . . . . . . 4 LEU HD23 . 18413 1 7 . 1 1 4 4 LEU C C 13 177.479 0 . 1 . . . . 4 LEU C . 18413 1 8 . 1 1 4 4 LEU CA C 13 56.94 0.065 . 1 . . . . 4 LEU CA . 18413 1 9 . 1 1 4 4 LEU CB C 13 41.987 0.025 . 1 . . . . 4 LEU CB . 18413 1 10 . 1 1 4 4 LEU CD2 C 13 22.891 . . . . . . . 4 LEU CD2 . 18413 1 11 . 1 1 4 4 LEU N N 15 121.247 0.007 . 1 . . . . 4 LEU N . 18413 1 12 . 1 1 5 5 ALA H H 1 7.077 0.004 . 1 . . . . 5 ALA H . 18413 1 13 . 1 1 5 5 ALA C C 13 179.226 0 . 1 . . . . 5 ALA C . 18413 1 14 . 1 1 5 5 ALA CA C 13 52.812 0.107 . 1 . . . . 5 ALA CA . 18413 1 15 . 1 1 5 5 ALA CB C 13 22.253 0.011 . 1 . . . . 5 ALA CB . 18413 1 16 . 1 1 5 5 ALA N N 15 117.33 0.111 . 1 . . . . 5 ALA N . 18413 1 17 . 1 1 6 6 LYS H H 1 7.663 0.01 . 1 . . . . 6 LYS H . 18413 1 18 . 1 1 6 6 LYS C C 13 176.558 0 . 1 . . . . 6 LYS C . 18413 1 19 . 1 1 6 6 LYS CA C 13 57.032 0.078 . 1 . . . . 6 LYS CA . 18413 1 20 . 1 1 6 6 LYS N N 15 119.12 0.045 . 1 . . . . 6 LYS N . 18413 1 21 . 1 1 7 7 ASP H H 1 8.008 0.004 . 1 . . . . 7 ASP H . 18413 1 22 . 1 1 7 7 ASP C C 13 179.564 0 . 1 . . . . 7 ASP C . 18413 1 23 . 1 1 7 7 ASP CA C 13 57.367 0.102 . 1 . . . . 7 ASP CA . 18413 1 24 . 1 1 7 7 ASP CB C 13 40.134 0 . 1 . . . . 7 ASP CB . 18413 1 25 . 1 1 7 7 ASP N N 15 119.751 0.02 . 1 . . . . 7 ASP N . 18413 1 26 . 1 1 8 8 ILE H H 1 8.658 0.004 . 1 . . . . 8 ILE H . 18413 1 27 . 1 1 8 8 ILE HD11 H 1 0.916 . . . . . . . 8 ILE HD11 . 18413 1 28 . 1 1 8 8 ILE HD12 H 1 0.916 . . . . . . . 8 ILE HD12 . 18413 1 29 . 1 1 8 8 ILE HD13 H 1 0.916 . . . . . . . 8 ILE HD13 . 18413 1 30 . 1 1 8 8 ILE C C 13 176.636 0 . 1 . . . . 8 ILE C . 18413 1 31 . 1 1 8 8 ILE CA C 13 65.794 0.028 . 1 . . . . 8 ILE CA . 18413 1 32 . 1 1 8 8 ILE CB C 13 37.809 0.087 . 1 . . . . 8 ILE CB . 18413 1 33 . 1 1 8 8 ILE CD1 C 13 14.739 . . . . . . . 8 ILE CD1 . 18413 1 34 . 1 1 8 8 ILE N N 15 122.188 0.075 . 1 . . . . 8 ILE N . 18413 1 35 . 1 1 9 9 ASN H H 1 7.51 0.008 . 1 . . . . 9 ASN H . 18413 1 36 . 1 1 9 9 ASN C C 13 176.194 0 . 1 . . . . 9 ASN C . 18413 1 37 . 1 1 9 9 ASN CA C 13 57.129 0.045 . 1 . . . . 9 ASN CA . 18413 1 38 . 1 1 9 9 ASN CB C 13 39.822 0.121 . 1 . . . . 9 ASN CB . 18413 1 39 . 1 1 9 9 ASN N N 15 117.149 0.068 . 1 . . . . 9 ASN N . 18413 1 40 . 1 1 10 10 ALA H H 1 8.189 0.007 . 1 . . . . 10 ALA H . 18413 1 41 . 1 1 10 10 ALA C C 13 180.129 0 . 1 . . . . 10 ALA C . 18413 1 42 . 1 1 10 10 ALA CA C 13 54.986 0.058 . 1 . . . . 10 ALA CA . 18413 1 43 . 1 1 10 10 ALA CB C 13 18.15 0.15 . 1 . . . . 10 ALA CB . 18413 1 44 . 1 1 10 10 ALA N N 15 120.478 0.061 . 1 . . . . 10 ALA N . 18413 1 45 . 1 1 11 11 PHE H H 1 8.144 0.005 . 1 . . . . 11 PHE H . 18413 1 46 . 1 1 11 11 PHE C C 13 175.898 0 . 1 . . . . 11 PHE C . 18413 1 47 . 1 1 11 11 PHE CA C 13 60.522 0.02 . 1 . . . . 11 PHE CA . 18413 1 48 . 1 1 11 11 PHE CB C 13 39.155 0.011 . 1 . . . . 11 PHE CB . 18413 1 49 . 1 1 11 11 PHE N N 15 120.093 0.039 . 1 . . . . 11 PHE N . 18413 1 50 . 1 1 12 12 LEU H H 1 8.438 0.005 . 1 . . . . 12 LEU H . 18413 1 51 . 1 1 12 12 LEU HD21 H 1 0.878 . . . . . . . 12 LEU HD21 . 18413 1 52 . 1 1 12 12 LEU HD22 H 1 0.878 . . . . . . . 12 LEU HD22 . 18413 1 53 . 1 1 12 12 LEU HD23 H 1 0.878 . . . . . . . 12 LEU HD23 . 18413 1 54 . 1 1 12 12 LEU C C 13 178.908 0 . 1 . . . . 12 LEU C . 18413 1 55 . 1 1 12 12 LEU CA C 13 57.617 0.07 . 1 . . . . 12 LEU CA . 18413 1 56 . 1 1 12 12 LEU CB C 13 40.434 0.105 . 1 . . . . 12 LEU CB . 18413 1 57 . 1 1 12 12 LEU CD2 C 13 23.289 . . . . . . . 12 LEU CD2 . 18413 1 58 . 1 1 12 12 LEU N N 15 119.161 0.087 . 1 . . . . 12 LEU N . 18413 1 59 . 1 1 13 13 ASN H H 1 7.953 0.005 . 1 . . . . 13 ASN H . 18413 1 60 . 1 1 13 13 ASN C C 13 176.767 0 . 1 . . . . 13 ASN C . 18413 1 61 . 1 1 13 13 ASN CA C 13 56.131 0.035 . 1 . . . . 13 ASN CA . 18413 1 62 . 1 1 13 13 ASN CB C 13 37.866 0.089 . 1 . . . . 13 ASN CB . 18413 1 63 . 1 1 13 13 ASN N N 15 115.541 0.059 . 1 . . . . 13 ASN N . 18413 1 64 . 1 1 14 14 GLU H H 1 7.681 0.004 . 1 . . . . 14 GLU H . 18413 1 65 . 1 1 14 14 GLU C C 13 178.595 0 . 1 . . . . 14 GLU C . 18413 1 66 . 1 1 14 14 GLU CA C 13 59.135 0.064 . 1 . . . . 14 GLU CA . 18413 1 67 . 1 1 14 14 GLU CB C 13 28.278 0.02 . 1 . . . . 14 GLU CB . 18413 1 68 . 1 1 14 14 GLU N N 15 120.177 0.107 . 1 . . . . 14 GLU N . 18413 1 69 . 1 1 15 15 VAL H H 1 7.887 0.002 . 1 . . . . 15 VAL H . 18413 1 70 . 1 1 15 15 VAL HG11 H 1 1.040 . . . . . . . 15 VAL HG11 . 18413 1 71 . 1 1 15 15 VAL HG12 H 1 1.040 . . . . . . . 15 VAL HG12 . 18413 1 72 . 1 1 15 15 VAL HG13 H 1 1.040 . . . . . . . 15 VAL HG13 . 18413 1 73 . 1 1 15 15 VAL HG21 H 1 1.088 . . . . . . . 15 VAL HG21 . 18413 1 74 . 1 1 15 15 VAL HG22 H 1 1.088 . . . . . . . 15 VAL HG22 . 18413 1 75 . 1 1 15 15 VAL HG23 H 1 1.088 . . . . . . . 15 VAL HG23 . 18413 1 76 . 1 1 15 15 VAL CA C 13 65.93 0.043 . 1 . . . . 15 VAL CA . 18413 1 77 . 1 1 15 15 VAL CG1 C 13 20.864 . . . . . . . 15 VAL CG1 . 18413 1 78 . 1 1 15 15 VAL CG2 C 13 22.252 . . . . . . . 15 VAL CG2 . 18413 1 79 . 1 1 15 15 VAL N N 15 118.297 0.051 . 1 . . . . 15 VAL N . 18413 1 80 . 1 1 16 16 ILE H H 1 7.64 0.007 . 1 . . . . 16 ILE H . 18413 1 81 . 1 1 16 16 ILE HD11 H 1 0.773 . . . . . . . 16 ILE HD11 . 18413 1 82 . 1 1 16 16 ILE HD12 H 1 0.773 . . . . . . . 16 ILE HD12 . 18413 1 83 . 1 1 16 16 ILE HD13 H 1 0.773 . . . . . . . 16 ILE HD13 . 18413 1 84 . 1 1 16 16 ILE C C 13 178.373 0 . 1 . . . . 16 ILE C . 18413 1 85 . 1 1 16 16 ILE CA C 13 57.531 0.006 . 1 . . . . 16 ILE CA . 18413 1 86 . 1 1 16 16 ILE CB C 13 35.711 0.026 . 1 . . . . 16 ILE CB . 18413 1 87 . 1 1 16 16 ILE CD1 C 13 13.160 . . . . . . . 16 ILE CD1 . 18413 1 88 . 1 1 16 16 ILE N N 15 122.128 0.046 . 1 . . . . 16 ILE N . 18413 1 89 . 1 1 17 17 LEU H H 1 8.295 0.009 . 1 . . . . 17 LEU H . 18413 1 90 . 1 1 17 17 LEU C C 13 180.695 0 . 1 . . . . 17 LEU C . 18413 1 91 . 1 1 17 17 LEU CA C 13 57.844 0.26 . 1 . . . . 17 LEU CA . 18413 1 92 . 1 1 17 17 LEU CB C 13 40.212 0 . 1 . . . . 17 LEU CB . 18413 1 93 . 1 1 17 17 LEU N N 15 121.801 0.058 . 1 . . . . 17 LEU N . 18413 1 94 . 1 1 18 18 GLN H H 1 8.356 0.008 . 1 . . . . 18 GLN H . 18413 1 95 . 1 1 18 18 GLN C C 13 178.924 0 . 1 . . . . 18 GLN C . 18413 1 96 . 1 1 18 18 GLN CA C 13 58.13 0.022 . 1 . . . . 18 GLN CA . 18413 1 97 . 1 1 18 18 GLN CB C 13 26.856 0.035 . 1 . . . . 18 GLN CB . 18413 1 98 . 1 1 18 18 GLN N N 15 118.175 0.078 . 1 . . . . 18 GLN N . 18413 1 99 . 1 1 19 19 ALA H H 1 7.783 0.004 . 1 . . . . 19 ALA H . 18413 1 100 . 1 1 19 19 ALA C C 13 180.743 0 . 1 . . . . 19 ALA C . 18413 1 101 . 1 1 19 19 ALA CA C 13 54.698 0.025 . 1 . . . . 19 ALA CA . 18413 1 102 . 1 1 19 19 ALA CB C 13 17.621 0 . 1 . . . . 19 ALA CB . 18413 1 103 . 1 1 19 19 ALA N N 15 122.221 0.068 . 1 . . . . 19 ALA N . 18413 1 104 . 1 1 20 20 GLU H H 1 7.923 0.004 . 1 . . . . 20 GLU H . 18413 1 105 . 1 1 20 20 GLU CA C 13 58.536 0 . 1 . . . . 20 GLU CA . 18413 1 106 . 1 1 20 20 GLU N N 15 117.291 0.045 . 1 . . . . 20 GLU N . 18413 1 107 . 1 1 21 21 ASN C C 13 174.829 0 . 1 . . . . 21 ASN C . 18413 1 108 . 1 1 21 21 ASN CA C 13 60.802 0 . 1 . . . . 21 ASN CA . 18413 1 109 . 1 1 21 21 ASN CB C 13 36.227 0 . 1 . . . . 21 ASN CB . 18413 1 110 . 1 1 22 22 GLN H H 1 8.35 0.012 . 1 . . . . 22 GLN H . 18413 1 111 . 1 1 22 22 GLN C C 13 178.242 0 . 1 . . . . 22 GLN C . 18413 1 112 . 1 1 22 22 GLN CA C 13 59.829 0.046 . 1 . . . . 22 GLN CA . 18413 1 113 . 1 1 22 22 GLN CB C 13 28.363 0 . 1 . . . . 22 GLN CB . 18413 1 114 . 1 1 22 22 GLN N N 15 119.014 0.133 . 1 . . . . 22 GLN N . 18413 1 115 . 1 1 23 23 HIS H H 1 8.225 0.005 . 1 . . . . 23 HIS H . 18413 1 116 . 1 1 23 23 HIS C C 13 178.712 0 . 1 . . . . 23 HIS C . 18413 1 117 . 1 1 23 23 HIS CA C 13 59.786 0.06 . 1 . . . . 23 HIS CA . 18413 1 118 . 1 1 23 23 HIS CB C 13 28.829 0.006 . 1 . . . . 23 HIS CB . 18413 1 119 . 1 1 23 23 HIS N N 15 117.091 0.159 . 1 . . . . 23 HIS N . 18413 1 120 . 1 1 24 24 GLU H H 1 7.788 0.004 . 1 . . . . 24 GLU H . 18413 1 121 . 1 1 24 24 GLU C C 13 173.764 0 . 1 . . . . 24 GLU C . 18413 1 122 . 1 1 24 24 GLU CB C 13 30.412 0 . 1 . . . . 24 GLU CB . 18413 1 123 . 1 1 24 24 GLU N N 15 120.389 0.048 . 1 . . . . 24 GLU N . 18413 1 124 . 1 1 25 25 ILE H H 1 8.044 0 . 1 . . . . 25 ILE H . 18413 1 125 . 1 1 25 25 ILE HD11 H 1 0.755 . . . . . . . 25 ILE HD11 . 18413 1 126 . 1 1 25 25 ILE HD12 H 1 0.755 . . . . . . . 25 ILE HD12 . 18413 1 127 . 1 1 25 25 ILE HD13 H 1 0.755 . . . . . . . 25 ILE HD13 . 18413 1 128 . 1 1 25 25 ILE C C 13 176.119 0 . 1 . . . . 25 ILE C . 18413 1 129 . 1 1 25 25 ILE CA C 13 61.264 0.016 . 1 . . . . 25 ILE CA . 18413 1 130 . 1 1 25 25 ILE CB C 13 38.168 0 . 1 . . . . 25 ILE CB . 18413 1 131 . 1 1 25 25 ILE CD1 C 13 12.761 . . . . . . . 25 ILE CD1 . 18413 1 132 . 1 1 25 25 ILE N N 15 121.087 0 . 1 . . . . 25 ILE N . 18413 1 133 . 1 1 26 26 LEU H H 1 8.077 0.003 . 1 . . . . 26 LEU H . 18413 1 134 . 1 1 26 26 LEU HD11 H 1 0.645 . . . . . . . 26 LEU HD11 . 18413 1 135 . 1 1 26 26 LEU HD12 H 1 0.645 . . . . . . . 26 LEU HD12 . 18413 1 136 . 1 1 26 26 LEU HD13 H 1 0.645 . . . . . . . 26 LEU HD13 . 18413 1 137 . 1 1 26 26 LEU C C 13 177.092 0 . 1 . . . . 26 LEU C . 18413 1 138 . 1 1 26 26 LEU CA C 13 55.065 0.073 . 1 . . . . 26 LEU CA . 18413 1 139 . 1 1 26 26 LEU CB C 13 41.842 0 . 1 . . . . 26 LEU CB . 18413 1 140 . 1 1 26 26 LEU CD1 C 13 26.458 . . . . . . . 26 LEU CD1 . 18413 1 141 . 1 1 26 26 LEU N N 15 124.947 0.049 . 1 . . . . 26 LEU N . 18413 1 142 . 1 1 27 27 ILE H H 1 7.977 0.003 . 1 . . . . 27 ILE H . 18413 1 143 . 1 1 27 27 ILE C C 13 176.757 0 . 1 . . . . 27 ILE C . 18413 1 144 . 1 1 27 27 ILE CA C 13 61.115 0.033 . 1 . . . . 27 ILE CA . 18413 1 145 . 1 1 27 27 ILE CB C 13 38.133 0.032 . 1 . . . . 27 ILE CB . 18413 1 146 . 1 1 27 27 ILE N N 15 120.657 0.058 . 1 . . . . 27 ILE N . 18413 1 147 . 1 1 28 28 GLY H H 1 8.243 0.003 . 1 . . . . 28 GLY H . 18413 1 148 . 1 1 28 28 GLY C C 13 179.803 0 . 1 . . . . 28 GLY C . 18413 1 149 . 1 1 28 28 GLY CA C 13 45.251 0.021 . 1 . . . . 28 GLY CA . 18413 1 150 . 1 1 28 28 GLY N N 15 112.107 0.056 . 1 . . . . 28 GLY N . 18413 1 151 . 1 1 29 29 HIS H H 1 8.246 0.007 . 1 . . . . 29 HIS H . 18413 1 152 . 1 1 29 29 HIS CA C 13 55.842 0 . 1 . . . . 29 HIS CA . 18413 1 153 . 1 1 29 29 HIS N N 15 118.804 0.041 . 1 . . . . 29 HIS N . 18413 1 154 . 1 1 30 30 CYS C C 13 174.708 0 . 1 . . . . 30 CYS C . 18413 1 155 . 1 1 30 30 CYS CA C 13 58.73 0.035 . 1 . . . . 30 CYS CA . 18413 1 156 . 1 1 30 30 CYS CB C 13 27.91 0 . 1 . . . . 30 CYS CB . 18413 1 157 . 1 1 31 31 THR H H 1 8.304 0.003 . 1 . . . . 31 THR H . 18413 1 158 . 1 1 31 31 THR C C 13 174.567 0 . 1 . . . . 31 THR C . 18413 1 159 . 1 1 31 31 THR CA C 13 62.304 0.034 . 1 . . . . 31 THR CA . 18413 1 160 . 1 1 31 31 THR CB C 13 69.172 0.059 . 1 . . . . 31 THR CB . 18413 1 161 . 1 1 31 31 THR N N 15 116.02 0.059 . 1 . . . . 31 THR N . 18413 1 162 . 1 1 32 32 SER H H 1 8.048 0.002 . 1 . . . . 32 SER H . 18413 1 163 . 1 1 32 32 SER C C 13 179.144 0 . 1 . . . . 32 SER C . 18413 1 164 . 1 1 32 32 SER CA C 13 58.219 0.063 . 1 . . . . 32 SER CA . 18413 1 165 . 1 1 32 32 SER CB C 13 63.769 0.102 . 1 . . . . 32 SER CB . 18413 1 166 . 1 1 32 32 SER N N 15 117.3 0.04 . 1 . . . . 32 SER N . 18413 1 167 . 1 1 33 33 GLU H H 1 8.235 0.005 . 1 . . . . 33 GLU H . 18413 1 168 . 1 1 33 33 GLU C C 13 176.037 0 . 1 . . . . 33 GLU C . 18413 1 169 . 1 1 33 33 GLU CA C 13 56.404 0.073 . 1 . . . . 33 GLU CA . 18413 1 170 . 1 1 33 33 GLU CB C 13 29.826 0.039 . 1 . . . . 33 GLU CB . 18413 1 171 . 1 1 33 33 GLU N N 15 122.592 0.1 . 1 . . . . 33 GLU N . 18413 1 172 . 1 1 34 34 VAL H H 1 7.997 0.003 . 1 . . . . 34 VAL H . 18413 1 173 . 1 1 34 34 VAL HG11 H 1 0.810 . . . . . . . 34 VAL HG11 . 18413 1 174 . 1 1 34 34 VAL HG12 H 1 0.810 . . . . . . . 34 VAL HG12 . 18413 1 175 . 1 1 34 34 VAL HG13 H 1 0.810 . . . . . . . 34 VAL HG13 . 18413 1 176 . 1 1 34 34 VAL HG21 H 1 0.865 . . . . . . . 34 VAL HG21 . 18413 1 177 . 1 1 34 34 VAL HG22 H 1 0.865 . . . . . . . 34 VAL HG22 . 18413 1 178 . 1 1 34 34 VAL HG23 H 1 0.865 . . . . . . . 34 VAL HG23 . 18413 1 179 . 1 1 34 34 VAL C C 13 174.413 0 . 1 . . . . 34 VAL C . 18413 1 180 . 1 1 34 34 VAL CA C 13 61.444 0.057 . 1 . . . . 34 VAL CA . 18413 1 181 . 1 1 34 34 VAL CB C 13 32.784 0.063 . 1 . . . . 34 VAL CB . 18413 1 182 . 1 1 34 34 VAL CG1 C 13 20.631 . . . . . . . 34 VAL CG1 . 18413 1 183 . 1 1 34 34 VAL CG2 C 13 20.635 . . . . . . . 34 VAL CG2 . 18413 1 184 . 1 1 34 34 VAL N N 15 121.579 0.092 . 1 . . . . 34 VAL N . 18413 1 185 . 1 1 35 35 ALA H H 1 8.233 0.001 . 1 . . . . 35 ALA H . 18413 1 186 . 1 1 35 35 ALA C C 13 174.07 0 . 1 . . . . 35 ALA C . 18413 1 187 . 1 1 35 35 ALA CA C 13 51.194 0.126 . 1 . . . . 35 ALA CA . 18413 1 188 . 1 1 35 35 ALA CB C 13 18.876 0.078 . 1 . . . . 35 ALA CB . 18413 1 189 . 1 1 35 35 ALA N N 15 129.483 0.064 . 1 . . . . 35 ALA N . 18413 1 190 . 1 1 36 36 LEU H H 1 8.218 0.003 . 1 . . . . 36 LEU H . 18413 1 191 . 1 1 36 36 LEU CA C 13 53.866 0 . 1 . . . . 36 LEU CA . 18413 1 192 . 1 1 36 36 LEU N N 15 123.167 0.051 . 1 . . . . 36 LEU N . 18413 1 193 . 1 1 40 40 GLN H H 1 7.64 0 . 1 . . . . 40 GLN H . 18413 1 194 . 1 1 40 40 GLN CA C 13 59.459 0.085 . 1 . . . . 40 GLN CA . 18413 1 195 . 1 1 40 40 GLN N N 15 121.4 0 . 1 . . . . 40 GLN N . 18413 1 196 . 1 1 41 41 GLU H H 1 8.443 0.007 . 1 . . . . 41 GLU H . 18413 1 197 . 1 1 41 41 GLU CA C 13 56.498 0.154 . 1 . . . . 41 GLU CA . 18413 1 198 . 1 1 41 41 GLU CB C 13 28.355 0.039 . 1 . . . . 41 GLU CB . 18413 1 199 . 1 1 41 41 GLU N N 15 119.455 0.079 . 1 . . . . 41 GLU N . 18413 1 200 . 1 1 42 42 HIS H H 1 8.053 0.004 . 1 . . . . 42 HIS H . 18413 1 201 . 1 1 42 42 HIS C C 13 178.166 0 . 1 . . . . 42 HIS C . 18413 1 202 . 1 1 42 42 HIS CA C 13 57.893 1.666 . 1 . . . . 42 HIS CA . 18413 1 203 . 1 1 42 42 HIS CB C 13 29.066 0.019 . 1 . . . . 42 HIS CB . 18413 1 204 . 1 1 42 42 HIS N N 15 118.59 0.033 . 1 . . . . 42 HIS N . 18413 1 205 . 1 1 43 43 ILE H H 1 8.042 0.009 . 1 . . . . 43 ILE H . 18413 1 206 . 1 1 43 43 ILE HD11 H 1 0.642 . . . . . . . 43 ILE HD11 . 18413 1 207 . 1 1 43 43 ILE HD12 H 1 0.642 . . . . . . . 43 ILE HD12 . 18413 1 208 . 1 1 43 43 ILE HD13 H 1 0.642 . . . . . . . 43 ILE HD13 . 18413 1 209 . 1 1 43 43 ILE C C 13 176.817 0 . 1 . . . . 43 ILE C . 18413 1 210 . 1 1 43 43 ILE CA C 13 66.215 0.045 . 1 . . . . 43 ILE CA . 18413 1 211 . 1 1 43 43 ILE CB C 13 37.543 0.095 . 1 . . . . 43 ILE CB . 18413 1 212 . 1 1 43 43 ILE CD1 C 13 15.512 . . . . . . . 43 ILE CD1 . 18413 1 213 . 1 1 43 43 ILE N N 15 121.152 0.075 . 1 . . . . 43 ILE N . 18413 1 214 . 1 1 44 44 LEU H H 1 7.939 0.004 . 1 . . . . 44 LEU H . 18413 1 215 . 1 1 44 44 LEU HD11 H 1 0.427 . . . . . . . 44 LEU HD11 . 18413 1 216 . 1 1 44 44 LEU HD12 H 1 0.427 . . . . . . . 44 LEU HD12 . 18413 1 217 . 1 1 44 44 LEU HD13 H 1 0.427 . . . . . . . 44 LEU HD13 . 18413 1 218 . 1 1 44 44 LEU HD21 H 1 -0.176 . . . . . . . 44 LEU HD21 . 18413 1 219 . 1 1 44 44 LEU HD22 H 1 -0.176 . . . . . . . 44 LEU HD22 . 18413 1 220 . 1 1 44 44 LEU HD23 H 1 -0.176 . . . . . . . 44 LEU HD23 . 18413 1 221 . 1 1 44 44 LEU C C 13 178.624 0 . 1 . . . . 44 LEU C . 18413 1 222 . 1 1 44 44 LEU CA C 13 58.044 0.052 . 1 . . . . 44 LEU CA . 18413 1 223 . 1 1 44 44 LEU CB C 13 40.922 0.008 . 1 . . . . 44 LEU CB . 18413 1 224 . 1 1 44 44 LEU CD1 C 13 25.562 . . . . . . . 44 LEU CD1 . 18413 1 225 . 1 1 44 44 LEU CD2 C 13 19.743 . . . . . . . 44 LEU CD2 . 18413 1 226 . 1 1 44 44 LEU N N 15 118.191 0.062 . 1 . . . . 44 LEU N . 18413 1 227 . 1 1 45 45 MET H H 1 7.822 0.004 . 1 . . . . 45 MET H . 18413 1 228 . 1 1 45 45 MET C C 13 180.25 0 . 1 . . . . 45 MET C . 18413 1 229 . 1 1 45 45 MET CA C 13 58.926 0.001 . 1 . . . . 45 MET CA . 18413 1 230 . 1 1 45 45 MET CB C 13 32.255 0.179 . 1 . . . . 45 MET CB . 18413 1 231 . 1 1 45 45 MET N N 15 114.806 0.06 . 1 . . . . 45 MET N . 18413 1 232 . 1 1 46 46 LEU H H 1 8.146 0.007 . 1 . . . . 46 LEU H . 18413 1 233 . 1 1 46 46 LEU C C 13 179.808 0 . 1 . . . . 46 LEU C . 18413 1 234 . 1 1 46 46 LEU CA C 13 58.064 0.024 . 1 . . . . 46 LEU CA . 18413 1 235 . 1 1 46 46 LEU CB C 13 41.34 0.091 . 1 . . . . 46 LEU CB . 18413 1 236 . 1 1 46 46 LEU N N 15 122.168 0.097 . 1 . . . . 46 LEU N . 18413 1 237 . 1 1 47 47 LEU H H 1 8.122 0.002 . 1 . . . . 47 LEU H . 18413 1 238 . 1 1 47 47 LEU HD21 H 1 1.215 . . . . . . . 47 LEU HD21 . 18413 1 239 . 1 1 47 47 LEU HD22 H 1 1.215 . . . . . . . 47 LEU HD22 . 18413 1 240 . 1 1 47 47 LEU HD23 H 1 1.215 . . . . . . . 47 LEU HD23 . 18413 1 241 . 1 1 47 47 LEU C C 13 178.565 0 . 1 . . . . 47 LEU C . 18413 1 242 . 1 1 47 47 LEU CA C 13 55.165 0.065 . 1 . . . . 47 LEU CA . 18413 1 243 . 1 1 47 47 LEU CB C 13 41.233 0.075 . 1 . . . . 47 LEU CB . 18413 1 244 . 1 1 47 47 LEU CD2 C 13 23.717 . . . . . . . 47 LEU CD2 . 18413 1 245 . 1 1 47 47 LEU N N 15 117.356 0.039 . 1 . . . . 47 LEU N . 18413 1 246 . 1 1 48 48 SER H H 1 7.697 0.003 . 1 . . . . 48 SER H . 18413 1 247 . 1 1 48 48 SER C C 13 175.123 0 . 1 . . . . 48 SER C . 18413 1 248 . 1 1 48 48 SER CA C 13 60.826 0.033 . 1 . . . . 48 SER CA . 18413 1 249 . 1 1 48 48 SER CB C 13 62.763 0.107 . 1 . . . . 48 SER CB . 18413 1 250 . 1 1 48 48 SER N N 15 114.687 0.036 . 1 . . . . 48 SER N . 18413 1 251 . 1 1 49 49 GLU H H 1 7.378 0.005 . 1 . . . . 49 GLU H . 18413 1 252 . 1 1 49 49 GLU C C 13 175.956 0 . 1 . . . . 49 GLU C . 18413 1 253 . 1 1 49 49 GLU CA C 13 56.859 0.062 . 1 . . . . 49 GLU CA . 18413 1 254 . 1 1 49 49 GLU CB C 13 30.989 0.038 . 1 . . . . 49 GLU CB . 18413 1 255 . 1 1 49 49 GLU N N 15 119.331 0.058 . 1 . . . . 49 GLU N . 18413 1 256 . 1 1 50 50 GLU H H 1 7.709 0.001 . 1 . . . . 50 GLU H . 18413 1 257 . 1 1 50 50 GLU C C 13 173.141 0 . 1 . . . . 50 GLU C . 18413 1 258 . 1 1 50 50 GLU CA C 13 55.122 0.083 . 1 . . . . 50 GLU CA . 18413 1 259 . 1 1 50 50 GLU CB C 13 32.826 0.068 . 1 . . . . 50 GLU CB . 18413 1 260 . 1 1 50 50 GLU N N 15 118.075 0.036 . 1 . . . . 50 GLU N . 18413 1 261 . 1 1 51 51 SER H H 1 8.142 0.002 . 1 . . . . 51 SER H . 18413 1 262 . 1 1 51 51 SER C C 13 174.425 0 . 1 . . . . 51 SER C . 18413 1 263 . 1 1 51 51 SER CA C 13 57.933 0.063 . 1 . . . . 51 SER CA . 18413 1 264 . 1 1 51 51 SER CB C 13 63.202 0.129 . 1 . . . . 51 SER CB . 18413 1 265 . 1 1 51 51 SER N N 15 115.773 0.05 . 1 . . . . 51 SER N . 18413 1 266 . 1 1 52 52 LEU H H 1 6.906 0.005 . 1 . . . . 52 LEU H . 18413 1 267 . 1 1 52 52 LEU HD11 H 1 0.742 . . . . . . . 52 LEU HD11 . 18413 1 268 . 1 1 52 52 LEU HD12 H 1 0.742 . . . . . . . 52 LEU HD12 . 18413 1 269 . 1 1 52 52 LEU HD13 H 1 0.742 . . . . . . . 52 LEU HD13 . 18413 1 270 . 1 1 52 52 LEU HD21 H 1 0.843 . . . . . . . 52 LEU HD21 . 18413 1 271 . 1 1 52 52 LEU HD22 H 1 0.843 . . . . . . . 52 LEU HD22 . 18413 1 272 . 1 1 52 52 LEU HD23 H 1 0.843 . . . . . . . 52 LEU HD23 . 18413 1 273 . 1 1 52 52 LEU C C 13 176.568 0 . 1 . . . . 52 LEU C . 18413 1 274 . 1 1 52 52 LEU CA C 13 53.539 0.076 . 1 . . . . 52 LEU CA . 18413 1 275 . 1 1 52 52 LEU CB C 13 47.446 0.027 . 1 . . . . 52 LEU CB . 18413 1 276 . 1 1 52 52 LEU CD1 C 13 26.490 . . . . . . . 52 LEU CD1 . 18413 1 277 . 1 1 52 52 LEU CD2 C 13 23.228 . . . . . . . 52 LEU CD2 . 18413 1 278 . 1 1 52 52 LEU N N 15 123.096 0.055 . 1 . . . . 52 LEU N . 18413 1 279 . 1 1 53 53 THR H H 1 8.029 0.004 . 1 . . . . 53 THR H . 18413 1 280 . 1 1 53 53 THR C C 13 175.627 0 . 1 . . . . 53 THR C . 18413 1 281 . 1 1 53 53 THR CA C 13 59.769 0.044 . 1 . . . . 53 THR CA . 18413 1 282 . 1 1 53 53 THR CB C 13 71.666 0.08 . 1 . . . . 53 THR CB . 18413 1 283 . 1 1 53 53 THR N N 15 110.606 0.101 . 1 . . . . 53 THR N . 18413 1 284 . 1 1 54 54 ASN H H 1 9.301 0.005 . 1 . . . . 54 ASN H . 18413 1 285 . 1 1 54 54 ASN C C 13 177.466 0 . 1 . . . . 54 ASN C . 18413 1 286 . 1 1 54 54 ASN CA C 13 57.209 0.045 . 1 . . . . 54 ASN CA . 18413 1 287 . 1 1 54 54 ASN CB C 13 37.829 0.006 . 1 . . . . 54 ASN CB . 18413 1 288 . 1 1 54 54 ASN N N 15 119.272 0.089 . 1 . . . . 54 ASN N . 18413 1 289 . 1 1 55 55 SER H H 1 8.234 0.003 . 1 . . . . 55 SER H . 18413 1 290 . 1 1 55 55 SER C C 13 177.045 0 . 1 . . . . 55 SER C . 18413 1 291 . 1 1 55 55 SER CA C 13 61.07 0.03 . 1 . . . . 55 SER CA . 18413 1 292 . 1 1 55 55 SER CB C 13 62.355 0.141 . 1 . . . . 55 SER CB . 18413 1 293 . 1 1 55 55 SER N N 15 113.769 0.07 . 1 . . . . 55 SER N . 18413 1 294 . 1 1 56 56 GLU H H 1 7.707 0.003 . 1 . . . . 56 GLU H . 18413 1 295 . 1 1 56 56 GLU C C 13 179.09 0 . 1 . . . . 56 GLU C . 18413 1 296 . 1 1 56 56 GLU CA C 13 58.265 0.061 . 1 . . . . 56 GLU CA . 18413 1 297 . 1 1 56 56 GLU CB C 13 29.604 0.043 . 1 . . . . 56 GLU CB . 18413 1 298 . 1 1 56 56 GLU N N 15 124.19 0.077 . 1 . . . . 56 GLU N . 18413 1 299 . 1 1 57 57 LEU H H 1 8.294 0.002 . 1 . . . . 57 LEU H . 18413 1 300 . 1 1 57 57 LEU HD21 H 1 0.806 . . . . . . . 57 LEU HD21 . 18413 1 301 . 1 1 57 57 LEU HD22 H 1 0.806 . . . . . . . 57 LEU HD22 . 18413 1 302 . 1 1 57 57 LEU HD23 H 1 0.806 . . . . . . . 57 LEU HD23 . 18413 1 303 . 1 1 57 57 LEU CA C 13 58.328 0.006 . 1 . . . . 57 LEU CA . 18413 1 304 . 1 1 57 57 LEU CB C 13 42.431 0.128 . 1 . . . . 57 LEU CB . 18413 1 305 . 1 1 57 57 LEU CD2 C 13 25.741 . . . . . . . 57 LEU CD2 . 18413 1 306 . 1 1 57 57 LEU N N 15 120.845 0.033 . 1 . . . . 57 LEU N . 18413 1 307 . 1 1 58 58 ALA H H 1 7.828 0.004 . 1 . . . . 58 ALA H . 18413 1 308 . 1 1 58 58 ALA C C 13 179.382 0 . 1 . . . . 58 ALA C . 18413 1 309 . 1 1 58 58 ALA CA C 13 55.453 0.034 . 1 . . . . 58 ALA CA . 18413 1 310 . 1 1 58 58 ALA CB C 13 17.068 0.108 . 1 . . . . 58 ALA CB . 18413 1 311 . 1 1 58 58 ALA N N 15 119.474 0.066 . 1 . . . . 58 ALA N . 18413 1 312 . 1 1 59 59 ARG H H 1 7.643 0.005 . 1 . . . . 59 ARG H . 18413 1 313 . 1 1 59 59 ARG C C 13 179.809 0 . 1 . . . . 59 ARG C . 18413 1 314 . 1 1 59 59 ARG CA C 13 58.809 0.072 . 1 . . . . 59 ARG CA . 18413 1 315 . 1 1 59 59 ARG CB C 13 29.893 0.01 . 1 . . . . 59 ARG CB . 18413 1 316 . 1 1 59 59 ARG N N 15 117.165 0.068 . 1 . . . . 59 ARG N . 18413 1 317 . 1 1 60 60 ARG H H 1 8.276 0.003 . 1 . . . . 60 ARG H . 18413 1 318 . 1 1 60 60 ARG C C 13 178.42 0 . 1 . . . . 60 ARG C . 18413 1 319 . 1 1 60 60 ARG CA C 13 58.123 0.065 . 1 . . . . 60 ARG CA . 18413 1 320 . 1 1 60 60 ARG CB C 13 29.698 0.072 . 1 . . . . 60 ARG CB . 18413 1 321 . 1 1 60 60 ARG N N 15 117.955 0.05 . 1 . . . . 60 ARG N . 18413 1 322 . 1 1 61 61 LEU H H 1 7.766 0.001 . 1 . . . . 61 LEU H . 18413 1 323 . 1 1 61 61 LEU HD11 H 1 0.631 . . . . . . . 61 LEU HD11 . 18413 1 324 . 1 1 61 61 LEU HD12 H 1 0.631 . . . . . . . 61 LEU HD12 . 18413 1 325 . 1 1 61 61 LEU HD13 H 1 0.631 . . . . . . . 61 LEU HD13 . 18413 1 326 . 1 1 61 61 LEU HD21 H 1 0.697 . . . . . . . 61 LEU HD21 . 18413 1 327 . 1 1 61 61 LEU HD22 H 1 0.697 . . . . . . . 61 LEU HD22 . 18413 1 328 . 1 1 61 61 LEU HD23 H 1 0.697 . . . . . . . 61 LEU HD23 . 18413 1 329 . 1 1 61 61 LEU C C 13 175.828 0 . 1 . . . . 61 LEU C . 18413 1 330 . 1 1 61 61 LEU CA C 13 54.864 0.068 . 1 . . . . 61 LEU CA . 18413 1 331 . 1 1 61 61 LEU CB C 13 42.547 0.156 . 1 . . . . 61 LEU CB . 18413 1 332 . 1 1 61 61 LEU CD1 C 13 25.603 . . . . . . . 61 LEU CD1 . 18413 1 333 . 1 1 61 61 LEU CD2 C 13 23.962 . . . . . . . 61 LEU CD2 . 18413 1 334 . 1 1 61 61 LEU N N 15 116.991 0.037 . 1 . . . . 61 LEU N . 18413 1 335 . 1 1 62 62 ASN H H 1 7.842 0.004 . 1 . . . . 62 ASN H . 18413 1 336 . 1 1 62 62 ASN C C 13 174.534 0 . 1 . . . . 62 ASN C . 18413 1 337 . 1 1 62 62 ASN CA C 13 53.869 0.103 . 1 . . . . 62 ASN CA . 18413 1 338 . 1 1 62 62 ASN CB C 13 37.454 0.055 . 1 . . . . 62 ASN CB . 18413 1 339 . 1 1 62 62 ASN N N 15 116.969 0.054 . 1 . . . . 62 ASN N . 18413 1 340 . 1 1 63 63 VAL H H 1 7.506 0.003 . 1 . . . . 63 VAL H . 18413 1 341 . 1 1 63 63 VAL HG11 H 1 0.688 . . . . . . . 63 VAL HG11 . 18413 1 342 . 1 1 63 63 VAL HG12 H 1 0.688 . . . . . . . 63 VAL HG12 . 18413 1 343 . 1 1 63 63 VAL HG13 H 1 0.688 . . . . . . . 63 VAL HG13 . 18413 1 344 . 1 1 63 63 VAL HG21 H 1 0.678 . . . . . . . 63 VAL HG21 . 18413 1 345 . 1 1 63 63 VAL HG22 H 1 0.678 . . . . . . . 63 VAL HG22 . 18413 1 346 . 1 1 63 63 VAL HG23 H 1 0.678 . . . . . . . 63 VAL HG23 . 18413 1 347 . 1 1 63 63 VAL C C 13 174.648 0 . 1 . . . . 63 VAL C . 18413 1 348 . 1 1 63 63 VAL CA C 13 58.571 0.052 . 1 . . . . 63 VAL CA . 18413 1 349 . 1 1 63 63 VAL CB C 13 34.67 0.025 . 1 . . . . 63 VAL CB . 18413 1 350 . 1 1 63 63 VAL CG1 C 13 21.134 . . . . . . . 63 VAL CG1 . 18413 1 351 . 1 1 63 63 VAL CG2 C 13 19.235 . . . . . . . 63 VAL CG2 . 18413 1 352 . 1 1 63 63 VAL N N 15 109.86 0.045 . 1 . . . . 63 VAL N . 18413 1 353 . 1 1 64 64 SER H H 1 8.156 0.006 . 1 . . . . 64 SER H . 18413 1 354 . 1 1 64 64 SER C C 13 175.484 0 . 1 . . . . 64 SER C . 18413 1 355 . 1 1 64 64 SER CA C 13 57.799 0.11 . 1 . . . . 64 SER CA . 18413 1 356 . 1 1 64 64 SER CB C 13 64.566 0.112 . 1 . . . . 64 SER CB . 18413 1 357 . 1 1 64 64 SER N N 15 115.604 0.068 . 1 . . . . 64 SER N . 18413 1 358 . 1 1 65 65 GLN H H 1 8.823 0.004 . 1 . . . . 65 GLN H . 18413 1 359 . 1 1 65 65 GLN C C 13 178.931 0 . 1 . . . . 65 GLN C . 18413 1 360 . 1 1 65 65 GLN CA C 13 59.422 0.051 . 1 . . . . 65 GLN CA . 18413 1 361 . 1 1 65 65 GLN CB C 13 27.878 0.066 . 1 . . . . 65 GLN CB . 18413 1 362 . 1 1 65 65 GLN N N 15 121.233 0.054 . 1 . . . . 65 GLN N . 18413 1 363 . 1 1 66 66 ALA H H 1 8.365 0.003 . 1 . . . . 66 ALA H . 18413 1 364 . 1 1 66 66 ALA C C 13 180.06 0 . 1 . . . . 66 ALA C . 18413 1 365 . 1 1 66 66 ALA CA C 13 55.028 0.048 . 1 . . . . 66 ALA CA . 18413 1 366 . 1 1 66 66 ALA CB C 13 17.596 0.001 . 1 . . . . 66 ALA CB . 18413 1 367 . 1 1 66 66 ALA N N 15 122.453 0.09 . 1 . . . . 66 ALA N . 18413 1 368 . 1 1 67 67 ALA H H 1 7.818 0.001 . 1 . . . . 67 ALA H . 18413 1 369 . 1 1 67 67 ALA C C 13 181.178 0 . 1 . . . . 67 ALA C . 18413 1 370 . 1 1 67 67 ALA CB C 13 17.595 0 . 1 . . . . 67 ALA CB . 18413 1 371 . 1 1 67 67 ALA N N 15 122.702 0.081 . 1 . . . . 67 ALA N . 18413 1 372 . 1 1 68 68 VAL H H 1 7.683 0 . 1 . . . . 68 VAL H . 18413 1 373 . 1 1 68 68 VAL HG21 H 1 0.792 . . . . . . . 68 VAL HG21 . 18413 1 374 . 1 1 68 68 VAL HG22 H 1 0.792 . . . . . . . 68 VAL HG22 . 18413 1 375 . 1 1 68 68 VAL HG23 H 1 0.792 . . . . . . . 68 VAL HG23 . 18413 1 376 . 1 1 68 68 VAL C C 13 177.08 0 . 1 . . . . 68 VAL C . 18413 1 377 . 1 1 68 68 VAL CA C 13 66.662 0.034 . 1 . . . . 68 VAL CA . 18413 1 378 . 1 1 68 68 VAL CB C 13 31.207 0 . 1 . . . . 68 VAL CB . 18413 1 379 . 1 1 68 68 VAL CG2 C 13 24.000 . . . . . . . 68 VAL CG2 . 18413 1 380 . 1 1 68 68 VAL N N 15 119.392 0 . 1 . . . . 68 VAL N . 18413 1 381 . 1 1 69 69 THR H H 1 8.63 0.004 . 1 . . . . 69 THR H . 18413 1 382 . 1 1 69 69 THR C C 13 176.095 0 . 1 . . . . 69 THR C . 18413 1 383 . 1 1 69 69 THR CA C 13 61.127 0.069 . 1 . . . . 69 THR CA . 18413 1 384 . 1 1 69 69 THR CB C 13 68.169 0.245 . 1 . . . . 69 THR CB . 18413 1 385 . 1 1 69 69 THR N N 15 118.164 0.053 . 1 . . . . 69 THR N . 18413 1 386 . 1 1 70 70 LYS H H 1 7.64 0.003 . 1 . . . . 70 LYS H . 18413 1 387 . 1 1 70 70 LYS C C 13 178.691 0 . 1 . . . . 70 LYS C . 18413 1 388 . 1 1 70 70 LYS CA C 13 59.55 0.021 . 1 . . . . 70 LYS CA . 18413 1 389 . 1 1 70 70 LYS CB C 13 31.884 0.089 . 1 . . . . 70 LYS CB . 18413 1 390 . 1 1 70 70 LYS N N 15 121.313 0.086 . 1 . . . . 70 LYS N . 18413 1 391 . 1 1 71 71 ALA H H 1 7.484 0.003 . 1 . . . . 71 ALA H . 18413 1 392 . 1 1 71 71 ALA C C 13 180.144 0 . 1 . . . . 71 ALA C . 18413 1 393 . 1 1 71 71 ALA CA C 13 54.741 0.089 . 1 . . . . 71 ALA CA . 18413 1 394 . 1 1 71 71 ALA CB C 13 19.073 0.132 . 1 . . . . 71 ALA CB . 18413 1 395 . 1 1 71 71 ALA N N 15 122.23 0.056 . 1 . . . . 71 ALA N . 18413 1 396 . 1 1 72 72 ILE H H 1 8.626 0.002 . 1 . . . . 72 ILE H . 18413 1 397 . 1 1 72 72 ILE HD11 H 1 0.188 . . . . . . . 72 ILE HD11 . 18413 1 398 . 1 1 72 72 ILE HD12 H 1 0.188 . . . . . . . 72 ILE HD12 . 18413 1 399 . 1 1 72 72 ILE HD13 H 1 0.188 . . . . . . . 72 ILE HD13 . 18413 1 400 . 1 1 72 72 ILE CA C 13 64.875 0.029 . 1 . . . . 72 ILE CA . 18413 1 401 . 1 1 72 72 ILE CB C 13 37.151 0.117 . 1 . . . . 72 ILE CB . 18413 1 402 . 1 1 72 72 ILE CD1 C 13 12.898 . . . . . . . 72 ILE CD1 . 18413 1 403 . 1 1 72 72 ILE N N 15 118.729 0.046 . 1 . . . . 72 ILE N . 18413 1 404 . 1 1 73 73 LYS H H 1 8.075 0.004 . 1 . . . . 73 LYS H . 18413 1 405 . 1 1 73 73 LYS C C 13 180.094 0 . 1 . . . . 73 LYS C . 18413 1 406 . 1 1 73 73 LYS CA C 13 60.079 0.054 . 1 . . . . 73 LYS CA . 18413 1 407 . 1 1 73 73 LYS CB C 13 31.667 0.053 . 1 . . . . 73 LYS CB . 18413 1 408 . 1 1 73 73 LYS N N 15 119.866 0.078 . 1 . . . . 73 LYS N . 18413 1 409 . 1 1 74 74 SER H H 1 7.332 0.005 . 1 . . . . 74 SER H . 18413 1 410 . 1 1 74 74 SER CA C 13 61.107 0 . 1 . . . . 74 SER CA . 18413 1 411 . 1 1 74 74 SER CB C 13 62.338 0 . 1 . . . . 74 SER CB . 18413 1 412 . 1 1 74 74 SER N N 15 113.464 0.057 . 1 . . . . 74 SER N . 18413 1 413 . 1 1 75 75 LEU HD11 H 1 0.754 . . . . . . . 75 LEU HD11 . 18413 1 414 . 1 1 75 75 LEU HD12 H 1 0.754 . . . . . . . 75 LEU HD12 . 18413 1 415 . 1 1 75 75 LEU HD13 H 1 0.754 . . . . . . . 75 LEU HD13 . 18413 1 416 . 1 1 75 75 LEU C C 13 179.852 0 . 1 . . . . 75 LEU C . 18413 1 417 . 1 1 75 75 LEU CA C 13 57.642 0.073 . 1 . . . . 75 LEU CA . 18413 1 418 . 1 1 75 75 LEU CB C 13 41.644 0 . 1 . . . . 75 LEU CB . 18413 1 419 . 1 1 75 75 LEU CD1 C 13 23.363 . . . . . . . 75 LEU CD1 . 18413 1 420 . 1 1 76 76 VAL H H 1 8.835 0.004 . 1 . . . . 76 VAL H . 18413 1 421 . 1 1 76 76 VAL HG11 H 1 1.040 . . . . . . . 76 VAL HG11 . 18413 1 422 . 1 1 76 76 VAL HG12 H 1 1.040 . . . . . . . 76 VAL HG12 . 18413 1 423 . 1 1 76 76 VAL HG13 H 1 1.040 . . . . . . . 76 VAL HG13 . 18413 1 424 . 1 1 76 76 VAL HG21 H 1 0.891 . . . . . . . 76 VAL HG21 . 18413 1 425 . 1 1 76 76 VAL HG22 H 1 0.891 . . . . . . . 76 VAL HG22 . 18413 1 426 . 1 1 76 76 VAL HG23 H 1 0.891 . . . . . . . 76 VAL HG23 . 18413 1 427 . 1 1 76 76 VAL C C 13 180.404 0 . 1 . . . . 76 VAL C . 18413 1 428 . 1 1 76 76 VAL CA C 13 65.898 0.041 . 1 . . . . 76 VAL CA . 18413 1 429 . 1 1 76 76 VAL CB C 13 31.523 0.092 . 1 . . . . 76 VAL CB . 18413 1 430 . 1 1 76 76 VAL CG1 C 13 20.864 . . . . . . . 76 VAL CG1 . 18413 1 431 . 1 1 76 76 VAL CG2 C 13 22.145 . . . . . . . 76 VAL CG2 . 18413 1 432 . 1 1 76 76 VAL N N 15 121.923 0.057 . 1 . . . . 76 VAL N . 18413 1 433 . 1 1 77 77 LYS H H 1 7.758 0.003 . 1 . . . . 77 LYS H . 18413 1 434 . 1 1 77 77 LYS C C 13 178.49 0 . 1 . . . . 77 LYS C . 18413 1 435 . 1 1 77 77 LYS CA C 13 59.252 0.058 . 1 . . . . 77 LYS CA . 18413 1 436 . 1 1 77 77 LYS CB C 13 31.581 0.023 . 1 . . . . 77 LYS CB . 18413 1 437 . 1 1 77 77 LYS N N 15 123.557 0.054 . 1 . . . . 77 LYS N . 18413 1 438 . 1 1 78 78 GLU H H 1 7.643 0.002 . 1 . . . . 78 GLU H . 18413 1 439 . 1 1 78 78 GLU C C 13 176.429 0 . 1 . . . . 78 GLU C . 18413 1 440 . 1 1 78 78 GLU CA C 13 55.193 0.071 . 1 . . . . 78 GLU CA . 18413 1 441 . 1 1 78 78 GLU CB C 13 28.8 0.114 . 1 . . . . 78 GLU CB . 18413 1 442 . 1 1 78 78 GLU N N 15 114.463 0.113 . 1 . . . . 78 GLU N . 18413 1 443 . 1 1 79 79 GLY H H 1 7.874 0.002 . 1 . . . . 79 GLY H . 18413 1 444 . 1 1 79 79 GLY C C 13 176.027 0 . 1 . . . . 79 GLY C . 18413 1 445 . 1 1 79 79 GLY CA C 13 45.844 0.01 . 1 . . . . 79 GLY CA . 18413 1 446 . 1 1 79 79 GLY N N 15 106.479 0.042 . 1 . . . . 79 GLY N . 18413 1 447 . 1 1 80 80 MET H H 1 8.311 0.003 . 1 . . . . 80 MET H . 18413 1 448 . 1 1 80 80 MET C C 13 173.968 0 . 1 . . . . 80 MET C . 18413 1 449 . 1 1 80 80 MET CA C 13 56.045 0.083 . 1 . . . . 80 MET CA . 18413 1 450 . 1 1 80 80 MET CB C 13 34.055 0.116 . 1 . . . . 80 MET CB . 18413 1 451 . 1 1 80 80 MET N N 15 116.746 0.028 . 1 . . . . 80 MET N . 18413 1 452 . 1 1 81 81 LEU H H 1 6.673 0.007 . 1 . . . . 81 LEU H . 18413 1 453 . 1 1 81 81 LEU HD21 H 1 0.795 . . . . . . . 81 LEU HD21 . 18413 1 454 . 1 1 81 81 LEU HD22 H 1 0.795 . . . . . . . 81 LEU HD22 . 18413 1 455 . 1 1 81 81 LEU HD23 H 1 0.795 . . . . . . . 81 LEU HD23 . 18413 1 456 . 1 1 81 81 LEU C C 13 175.247 0 . 1 . . . . 81 LEU C . 18413 1 457 . 1 1 81 81 LEU CA C 13 52.322 0.111 . 1 . . . . 81 LEU CA . 18413 1 458 . 1 1 81 81 LEU CB C 13 47.563 0.039 . 1 . . . . 81 LEU CB . 18413 1 459 . 1 1 81 81 LEU CD2 C 13 24.812 . . . . . . . 81 LEU CD2 . 18413 1 460 . 1 1 81 81 LEU N N 15 114.91 0.043 . 1 . . . . 81 LEU N . 18413 1 461 . 1 1 82 82 GLU H H 1 8.965 0.004 . 1 . . . . 82 GLU H . 18413 1 462 . 1 1 82 82 GLU C C 13 174.753 0 . 1 . . . . 82 GLU C . 18413 1 463 . 1 1 82 82 GLU CA C 13 53.713 0.096 . 1 . . . . 82 GLU CA . 18413 1 464 . 1 1 82 82 GLU CB C 13 32.361 0.036 . 1 . . . . 82 GLU CB . 18413 1 465 . 1 1 82 82 GLU N N 15 118.482 0.044 . 1 . . . . 82 GLU N . 18413 1 466 . 1 1 83 83 THR H H 1 8.243 0.005 . 1 . . . . 83 THR H . 18413 1 467 . 1 1 83 83 THR C C 13 174.907 0 . 1 . . . . 83 THR C . 18413 1 468 . 1 1 83 83 THR CA C 13 60.47 0.041 . 1 . . . . 83 THR CA . 18413 1 469 . 1 1 83 83 THR CB C 13 70.229 0.095 . 1 . . . . 83 THR CB . 18413 1 470 . 1 1 83 83 THR N N 15 112.63 0.049 . 1 . . . . 83 THR N . 18413 1 471 . 1 1 84 84 SER H H 1 8.458 0.005 . 1 . . . . 84 SER H . 18413 1 472 . 1 1 84 84 SER C C 13 174.451 0 . 1 . . . . 84 SER C . 18413 1 473 . 1 1 84 84 SER CA C 13 57.421 0.052 . 1 . . . . 84 SER CA . 18413 1 474 . 1 1 84 84 SER CB C 13 64.299 0.111 . 1 . . . . 84 SER CB . 18413 1 475 . 1 1 84 84 SER N N 15 117.432 0.031 . 1 . . . . 84 SER N . 18413 1 476 . 1 1 85 85 LYS H H 1 8.394 0.003 . 1 . . . . 85 LYS H . 18413 1 477 . 1 1 85 85 LYS C C 13 176.596 0 . 1 . . . . 85 LYS C . 18413 1 478 . 1 1 85 85 LYS CA C 13 56.029 0.072 . 1 . . . . 85 LYS CA . 18413 1 479 . 1 1 85 85 LYS CB C 13 32.709 0 . 1 . . . . 85 LYS CB . 18413 1 480 . 1 1 85 85 LYS N N 15 123.697 0.047 . 1 . . . . 85 LYS N . 18413 1 481 . 1 1 86 86 ASP H H 1 8.267 0.003 . 1 . . . . 86 ASP H . 18413 1 482 . 1 1 86 86 ASP C C 13 176.467 0 . 1 . . . . 86 ASP C . 18413 1 483 . 1 1 86 86 ASP CA C 13 54.507 0.081 . 1 . . . . 86 ASP CA . 18413 1 484 . 1 1 86 86 ASP CB C 13 41.661 0.039 . 1 . . . . 86 ASP CB . 18413 1 485 . 1 1 86 86 ASP N N 15 121.886 0.029 . 1 . . . . 86 ASP N . 18413 1 486 . 1 1 87 87 SER H H 1 7.99 0.004 . 1 . . . . 87 SER H . 18413 1 487 . 1 1 87 87 SER C C 13 175.082 0 . 1 . . . . 87 SER C . 18413 1 488 . 1 1 87 87 SER CA C 13 59.213 0.047 . 1 . . . . 87 SER CA . 18413 1 489 . 1 1 87 87 SER CB C 13 63.541 0.123 . 1 . . . . 87 SER CB . 18413 1 490 . 1 1 87 87 SER N N 15 117.541 0.035 . 1 . . . . 87 SER N . 18413 1 491 . 1 1 88 88 LYS H H 1 8.279 0.004 . 1 . . . . 88 LYS H . 18413 1 492 . 1 1 88 88 LYS C C 13 176.558 0 . 1 . . . . 88 LYS C . 18413 1 493 . 1 1 88 88 LYS CA C 13 57.029 0.054 . 1 . . . . 88 LYS CA . 18413 1 494 . 1 1 88 88 LYS CB C 13 32.231 0.035 . 1 . . . . 88 LYS CB . 18413 1 495 . 1 1 88 88 LYS N N 15 122.679 0.069 . 1 . . . . 88 LYS N . 18413 1 496 . 1 1 89 89 ASP H H 1 8.01 0.004 . 1 . . . . 89 ASP H . 18413 1 497 . 1 1 89 89 ASP C C 13 175.467 0 . 1 . . . . 89 ASP C . 18413 1 498 . 1 1 89 89 ASP CA C 13 53.532 0.096 . 1 . . . . 89 ASP CA . 18413 1 499 . 1 1 89 89 ASP CB C 13 41.244 0.035 . 1 . . . . 89 ASP CB . 18413 1 500 . 1 1 89 89 ASP N N 15 119.734 0.04 . 1 . . . . 89 ASP N . 18413 1 501 . 1 1 90 90 ALA H H 1 8.193 0.003 . 1 . . . . 90 ALA H . 18413 1 502 . 1 1 90 90 ALA C C 13 177.649 0 . 1 . . . . 90 ALA C . 18413 1 503 . 1 1 90 90 ALA CA C 13 53.311 0.13 . 1 . . . . 90 ALA CA . 18413 1 504 . 1 1 90 90 ALA CB C 13 18.631 0.023 . 1 . . . . 90 ALA CB . 18413 1 505 . 1 1 90 90 ALA N N 15 125.591 0.049 . 1 . . . . 90 ALA N . 18413 1 506 . 1 1 91 91 ARG H H 1 8.217 0.004 . 1 . . . . 91 ARG H . 18413 1 507 . 1 1 91 91 ARG C C 13 176.79 0 . 1 . . . . 91 ARG C . 18413 1 508 . 1 1 91 91 ARG CA C 13 56.834 0.057 . 1 . . . . 91 ARG CA . 18413 1 509 . 1 1 91 91 ARG CB C 13 30.027 0.052 . 1 . . . . 91 ARG CB . 18413 1 510 . 1 1 91 91 ARG N N 15 116.24 0.035 . 1 . . . . 91 ARG N . 18413 1 511 . 1 1 92 92 VAL H H 1 7.654 0.005 . 1 . . . . 92 VAL H . 18413 1 512 . 1 1 92 92 VAL HG11 H 1 0.666 . . . . . . . 92 VAL HG11 . 18413 1 513 . 1 1 92 92 VAL HG12 H 1 0.666 . . . . . . . 92 VAL HG12 . 18413 1 514 . 1 1 92 92 VAL HG13 H 1 0.666 . . . . . . . 92 VAL HG13 . 18413 1 515 . 1 1 92 92 VAL HG21 H 1 0.810 . . . . . . . 92 VAL HG21 . 18413 1 516 . 1 1 92 92 VAL HG22 H 1 0.810 . . . . . . . 92 VAL HG22 . 18413 1 517 . 1 1 92 92 VAL HG23 H 1 0.810 . . . . . . . 92 VAL HG23 . 18413 1 518 . 1 1 92 92 VAL C C 13 173.773 0 . 1 . . . . 92 VAL C . 18413 1 519 . 1 1 92 92 VAL CA C 13 61.769 0.029 . 1 . . . . 92 VAL CA . 18413 1 520 . 1 1 92 92 VAL CB C 13 32.254 0.054 . 1 . . . . 92 VAL CB . 18413 1 521 . 1 1 92 92 VAL CG1 C 13 21.478 . . . . . . . 92 VAL CG1 . 18413 1 522 . 1 1 92 92 VAL CG2 C 13 20.631 . . . . . . . 92 VAL CG2 . 18413 1 523 . 1 1 92 92 VAL N N 15 120.134 0.059 . 1 . . . . 92 VAL N . 18413 1 524 . 1 1 93 93 ILE H H 1 7.588 0.002 . 1 . . . . 93 ILE H . 18413 1 525 . 1 1 93 93 ILE HD11 H 1 0.730 . . . . . . . 93 ILE HD11 . 18413 1 526 . 1 1 93 93 ILE HD12 H 1 0.730 . . . . . . . 93 ILE HD12 . 18413 1 527 . 1 1 93 93 ILE HD13 H 1 0.730 . . . . . . . 93 ILE HD13 . 18413 1 528 . 1 1 93 93 ILE C C 13 174.916 0 . 1 . . . . 93 ILE C . 18413 1 529 . 1 1 93 93 ILE CA C 13 59.622 0.053 . 1 . . . . 93 ILE CA . 18413 1 530 . 1 1 93 93 ILE CB C 13 38.875 0.093 . 1 . . . . 93 ILE CB . 18413 1 531 . 1 1 93 93 ILE CD1 C 13 12.243 . . . . . . . 93 ILE CD1 . 18413 1 532 . 1 1 93 93 ILE N N 15 125.681 0.045 . 1 . . . . 93 ILE N . 18413 1 533 . 1 1 94 94 PHE H H 1 8.324 0.004 . 1 . . . . 94 PHE H . 18413 1 534 . 1 1 94 94 PHE C C 13 174.765 0 . 1 . . . . 94 PHE C . 18413 1 535 . 1 1 94 94 PHE CA C 13 56.198 0 . 1 . . . . 94 PHE CA . 18413 1 536 . 1 1 94 94 PHE CB C 13 40.912 0.002 . 1 . . . . 94 PHE CB . 18413 1 537 . 1 1 94 94 PHE N N 15 124.965 0.04 . 1 . . . . 94 PHE N . 18413 1 538 . 1 1 95 95 TYR H H 1 8.365 0.002 . 1 . . . . 95 TYR H . 18413 1 539 . 1 1 95 95 TYR C C 13 174.646 0 . 1 . . . . 95 TYR C . 18413 1 540 . 1 1 95 95 TYR CA C 13 57.916 0.046 . 1 . . . . 95 TYR CA . 18413 1 541 . 1 1 95 95 TYR CB C 13 41.612 0.133 . 1 . . . . 95 TYR CB . 18413 1 542 . 1 1 95 95 TYR N N 15 119.18 0.04 . 1 . . . . 95 TYR N . 18413 1 543 . 1 1 96 96 GLN H H 1 8.736 0.003 . 1 . . . . 96 GLN H . 18413 1 544 . 1 1 96 96 GLN C C 13 174.81 0 . 1 . . . . 96 GLN C . 18413 1 545 . 1 1 96 96 GLN CA C 13 53.029 0.112 . 1 . . . . 96 GLN CA . 18413 1 546 . 1 1 96 96 GLN CB C 13 32.493 0.176 . 1 . . . . 96 GLN CB . 18413 1 547 . 1 1 96 96 GLN N N 15 116.518 0.036 . 1 . . . . 96 GLN N . 18413 1 548 . 1 1 97 97 LEU H H 1 8.48 0.004 . 1 . . . . 97 LEU H . 18413 1 549 . 1 1 97 97 LEU HD11 H 1 0.866 . . . . . . . 97 LEU HD11 . 18413 1 550 . 1 1 97 97 LEU HD12 H 1 0.866 . . . . . . . 97 LEU HD12 . 18413 1 551 . 1 1 97 97 LEU HD13 H 1 0.866 . . . . . . . 97 LEU HD13 . 18413 1 552 . 1 1 97 97 LEU C C 13 178.272 0 . 1 . . . . 97 LEU C . 18413 1 553 . 1 1 97 97 LEU CA C 13 55.582 0.084 . 1 . . . . 97 LEU CA . 18413 1 554 . 1 1 97 97 LEU CB C 13 41.805 0.01 . 1 . . . . 97 LEU CB . 18413 1 555 . 1 1 97 97 LEU CD1 C 13 24.740 . . . . . . . 97 LEU CD1 . 18413 1 556 . 1 1 97 97 LEU N N 15 120.936 0.037 . 1 . . . . 97 LEU N . 18413 1 557 . 1 1 98 98 THR H H 1 7.254 0.006 . 1 . . . . 98 THR H . 18413 1 558 . 1 1 98 98 THR C C 13 175.866 0 . 1 . . . . 98 THR C . 18413 1 559 . 1 1 98 98 THR CA C 13 59.707 0.05 . 1 . . . . 98 THR CA . 18413 1 560 . 1 1 98 98 THR CB C 13 70.838 0.111 . 1 . . . . 98 THR CB . 18413 1 561 . 1 1 98 98 THR N N 15 110.822 0.039 . 1 . . . . 98 THR N . 18413 1 562 . 1 1 99 99 ASP H H 1 8.674 0.004 . 1 . . . . 99 ASP H . 18413 1 563 . 1 1 99 99 ASP C C 13 178.902 0 . 1 . . . . 99 ASP C . 18413 1 564 . 1 1 99 99 ASP CA C 13 57.344 0.039 . 1 . . . . 99 ASP CA . 18413 1 565 . 1 1 99 99 ASP CB C 13 39.724 0.046 . 1 . . . . 99 ASP CB . 18413 1 566 . 1 1 99 99 ASP N N 15 119.668 0.045 . 1 . . . . 99 ASP N . 18413 1 567 . 1 1 100 100 LEU H H 1 7.714 0.003 . 1 . . . . 100 LEU H . 18413 1 568 . 1 1 100 100 LEU HD11 H 1 0.944 . . . . . . . 100 LEU HD11 . 18413 1 569 . 1 1 100 100 LEU HD12 H 1 0.944 . . . . . . . 100 LEU HD12 . 18413 1 570 . 1 1 100 100 LEU HD13 H 1 0.944 . . . . . . . 100 LEU HD13 . 18413 1 571 . 1 1 100 100 LEU C C 13 178.157 0 . 1 . . . . 100 LEU C . 18413 1 572 . 1 1 100 100 LEU CA C 13 57.281 0.08 . 1 . . . . 100 LEU CA . 18413 1 573 . 1 1 100 100 LEU CB C 13 40.321 0.045 . 1 . . . . 100 LEU CB . 18413 1 574 . 1 1 100 100 LEU CD1 C 13 24.036 . . . . . . . 100 LEU CD1 . 18413 1 575 . 1 1 100 100 LEU N N 15 119.383 0.075 . 1 . . . . 100 LEU N . 18413 1 576 . 1 1 101 101 ALA H H 1 7.881 0.012 . 1 . . . . 101 ALA H . 18413 1 577 . 1 1 101 101 ALA C C 13 179.107 0 . 1 . . . . 101 ALA C . 18413 1 578 . 1 1 101 101 ALA CA C 13 56.044 0.122 . 1 . . . . 101 ALA CA . 18413 1 579 . 1 1 101 101 ALA CB C 13 18.116 0.034 . 1 . . . . 101 ALA CB . 18413 1 580 . 1 1 101 101 ALA N N 15 119.336 0.056 . 1 . . . . 101 ALA N . 18413 1 581 . 1 1 102 102 ARG H H 1 7.148 0.009 . 1 . . . . 102 ARG H . 18413 1 582 . 1 1 102 102 ARG CA C 13 59.18 0 . 1 . . . . 102 ARG CA . 18413 1 583 . 1 1 102 102 ARG CB C 13 31.337 0 . 1 . . . . 102 ARG CB . 18413 1 584 . 1 1 102 102 ARG N N 15 116.411 0.08 . 1 . . . . 102 ARG N . 18413 1 585 . 1 1 103 103 PRO C C 13 179.588 0 . 1 . . . . 103 PRO C . 18413 1 586 . 1 1 103 103 PRO CA C 13 65.278 0.031 . 1 . . . . 103 PRO CA . 18413 1 587 . 1 1 103 103 PRO CB C 13 30.519 0 . 1 . . . . 103 PRO CB . 18413 1 588 . 1 1 104 104 ILE H H 1 6.687 0.004 . 1 . . . . 104 ILE H . 18413 1 589 . 1 1 104 104 ILE HD11 H 1 0.894 . . . . . . . 104 ILE HD11 . 18413 1 590 . 1 1 104 104 ILE HD12 H 1 0.894 . . . . . . . 104 ILE HD12 . 18413 1 591 . 1 1 104 104 ILE HD13 H 1 0.894 . . . . . . . 104 ILE HD13 . 18413 1 592 . 1 1 104 104 ILE C C 13 178.185 0 . 1 . . . . 104 ILE C . 18413 1 593 . 1 1 104 104 ILE CA C 13 63.674 0.062 . 1 . . . . 104 ILE CA . 18413 1 594 . 1 1 104 104 ILE CB C 13 37.959 0.003 . 1 . . . . 104 ILE CB . 18413 1 595 . 1 1 104 104 ILE CD1 C 13 13.361 . . . . . . . 104 ILE CD1 . 18413 1 596 . 1 1 104 104 ILE N N 15 118.863 0.083 . 1 . . . . 104 ILE N . 18413 1 597 . 1 1 105 105 ALA H H 1 8.264 0.005 . 1 . . . . 105 ALA H . 18413 1 598 . 1 1 105 105 ALA C C 13 179.822 0 . 1 . . . . 105 ALA C . 18413 1 599 . 1 1 105 105 ALA CA C 13 55.278 0.042 . 1 . . . . 105 ALA CA . 18413 1 600 . 1 1 105 105 ALA CB C 13 18.381 0 . 1 . . . . 105 ALA CB . 18413 1 601 . 1 1 105 105 ALA N N 15 123.003 0.039 . 1 . . . . 105 ALA N . 18413 1 602 . 1 1 106 106 GLU H H 1 8.099 0.004 . 1 . . . . 106 GLU H . 18413 1 603 . 1 1 106 106 GLU C C 13 178.732 0 . 1 . . . . 106 GLU C . 18413 1 604 . 1 1 106 106 GLU CA C 13 59.205 0.031 . 1 . . . . 106 GLU CA . 18413 1 605 . 1 1 106 106 GLU CB C 13 28.796 0.107 . 1 . . . . 106 GLU CB . 18413 1 606 . 1 1 106 106 GLU N N 15 117.741 0.084 . 1 . . . . 106 GLU N . 18413 1 607 . 1 1 107 107 GLU H H 1 7.841 0.001 . 1 . . . . 107 GLU H . 18413 1 608 . 1 1 107 107 GLU C C 13 177.636 0 . 1 . . . . 107 GLU C . 18413 1 609 . 1 1 107 107 GLU CA C 13 59.768 0.419 . 1 . . . . 107 GLU CA . 18413 1 610 . 1 1 107 107 GLU CB C 13 28.502 0.149 . 1 . . . . 107 GLU CB . 18413 1 611 . 1 1 107 107 GLU N N 15 120.682 0.061 . 1 . . . . 107 GLU N . 18413 1 612 . 1 1 108 108 HIS H H 1 8.288 0.003 . 1 . . . . 108 HIS H . 18413 1 613 . 1 1 108 108 HIS C C 13 177.934 0 . 1 . . . . 108 HIS C . 18413 1 614 . 1 1 108 108 HIS CA C 13 58.293 0.057 . 1 . . . . 108 HIS CA . 18413 1 615 . 1 1 108 108 HIS CB C 13 28.069 0.11 . 1 . . . . 108 HIS CB . 18413 1 616 . 1 1 108 108 HIS N N 15 118.645 0.03 . 1 . . . . 108 HIS N . 18413 1 617 . 1 1 109 109 HIS H H 1 8.352 0.002 . 1 . . . . 109 HIS H . 18413 1 618 . 1 1 109 109 HIS C C 13 177.684 0 . 1 . . . . 109 HIS C . 18413 1 619 . 1 1 109 109 HIS CA C 13 58.872 0.076 . 1 . . . . 109 HIS CA . 18413 1 620 . 1 1 109 109 HIS CB C 13 28.368 0.055 . 1 . . . . 109 HIS CB . 18413 1 621 . 1 1 109 109 HIS N N 15 120.089 0.065 . 1 . . . . 109 HIS N . 18413 1 622 . 1 1 110 110 HIS H H 1 8.419 0.006 . 1 . . . . 110 HIS H . 18413 1 623 . 1 1 110 110 HIS C C 13 179.854 0 . 1 . . . . 110 HIS C . 18413 1 624 . 1 1 110 110 HIS CA C 13 59.129 0.019 . 1 . . . . 110 HIS CA . 18413 1 625 . 1 1 110 110 HIS CB C 13 28.835 0.077 . 1 . . . . 110 HIS CB . 18413 1 626 . 1 1 110 110 HIS N N 15 120.284 0.034 . 1 . . . . 110 HIS N . 18413 1 627 . 1 1 111 111 HIS H H 1 8.328 0.008 . 1 . . . . 111 HIS H . 18413 1 628 . 1 1 111 111 HIS C C 13 177.96 0 . 1 . . . . 111 HIS C . 18413 1 629 . 1 1 111 111 HIS CA C 13 59.877 0.067 . 1 . . . . 111 HIS CA . 18413 1 630 . 1 1 111 111 HIS CB C 13 28.248 0.315 . 1 . . . . 111 HIS CB . 18413 1 631 . 1 1 111 111 HIS N N 15 118.83 0.143 . 1 . . . . 111 HIS N . 18413 1 632 . 1 1 112 112 HIS H H 1 8.669 0.004 . 1 . . . . 112 HIS H . 18413 1 633 . 1 1 112 112 HIS CA C 13 60.149 0 . 1 . . . . 112 HIS CA . 18413 1 634 . 1 1 112 112 HIS CB C 13 28.114 0 . 1 . . . . 112 HIS CB . 18413 1 635 . 1 1 112 112 HIS N N 15 121.287 0.06 . 1 . . . . 112 HIS N . 18413 1 636 . 1 1 113 113 GLU C C 13 176.299 0 . 1 . . . . 113 GLU C . 18413 1 637 . 1 1 113 113 GLU CA C 13 59.149 0.048 . 1 . . . . 113 GLU CA . 18413 1 638 . 1 1 113 113 GLU CB C 13 28.603 0 . 1 . . . . 113 GLU CB . 18413 1 639 . 1 1 114 114 HIS H H 1 7.705 0.006 . 1 . . . . 114 HIS H . 18413 1 640 . 1 1 114 114 HIS C C 13 177.548 0 . 1 . . . . 114 HIS C . 18413 1 641 . 1 1 114 114 HIS CA C 13 57.289 2.413 . 1 . . . . 114 HIS CA . 18413 1 642 . 1 1 114 114 HIS CB C 13 27.956 0 . 1 . . . . 114 HIS CB . 18413 1 643 . 1 1 114 114 HIS N N 15 118.167 0.093 . 1 . . . . 114 HIS N . 18413 1 644 . 1 1 115 115 THR H H 1 8.124 0.002 . 1 . . . . 115 THR H . 18413 1 645 . 1 1 115 115 THR C C 13 175.704 0 . 1 . . . . 115 THR C . 18413 1 646 . 1 1 115 115 THR CA C 13 65.872 0.051 . 1 . . . . 115 THR CA . 18413 1 647 . 1 1 115 115 THR CB C 13 68.012 0 . 1 . . . . 115 THR CB . 18413 1 648 . 1 1 115 115 THR N N 15 117.916 0.028 . 1 . . . . 115 THR N . 18413 1 649 . 1 1 116 116 LEU H H 1 7.592 0.005 . 1 . . . . 116 LEU H . 18413 1 650 . 1 1 116 116 LEU HD21 H 1 0.773 . . . . . . . 116 LEU HD21 . 18413 1 651 . 1 1 116 116 LEU HD22 H 1 0.773 . . . . . . . 116 LEU HD22 . 18413 1 652 . 1 1 116 116 LEU HD23 H 1 0.773 . . . . . . . 116 LEU HD23 . 18413 1 653 . 1 1 116 116 LEU C C 13 179.086 0 . 1 . . . . 116 LEU C . 18413 1 654 . 1 1 116 116 LEU CA C 13 57.992 0.082 . 1 . . . . 116 LEU CA . 18413 1 655 . 1 1 116 116 LEU CB C 13 40.648 0.119 . 1 . . . . 116 LEU CB . 18413 1 656 . 1 1 116 116 LEU CD2 C 13 26.431 . . . . . . . 116 LEU CD2 . 18413 1 657 . 1 1 116 116 LEU N N 15 121.178 0.076 . 1 . . . . 116 LEU N . 18413 1 658 . 1 1 117 117 LEU H H 1 7.194 0.005 . 1 . . . . 117 LEU H . 18413 1 659 . 1 1 117 117 LEU HD21 H 1 0.740 . . . . . . . 117 LEU HD21 . 18413 1 660 . 1 1 117 117 LEU HD22 H 1 0.740 . . . . . . . 117 LEU HD22 . 18413 1 661 . 1 1 117 117 LEU HD23 H 1 0.740 . . . . . . . 117 LEU HD23 . 18413 1 662 . 1 1 117 117 LEU C C 13 179.195 0 . 1 . . . . 117 LEU C . 18413 1 663 . 1 1 117 117 LEU CA C 13 57.658 0.108 . 1 . . . . 117 LEU CA . 18413 1 664 . 1 1 117 117 LEU CB C 13 39.73 0 . 1 . . . . 117 LEU CB . 18413 1 665 . 1 1 117 117 LEU CD2 C 13 25.349 . . . . . . . 117 LEU CD2 . 18413 1 666 . 1 1 117 117 LEU N N 15 118.272 0.071 . 1 . . . . 117 LEU N . 18413 1 667 . 1 1 118 118 THR H H 1 7.691 0.005 . 1 . . . . 118 THR H . 18413 1 668 . 1 1 118 118 THR CA C 13 65.745 0 . 1 . . . . 118 THR CA . 18413 1 669 . 1 1 118 118 THR CB C 13 68.561 0 . 1 . . . . 118 THR CB . 18413 1 670 . 1 1 118 118 THR N N 15 113.624 0.068 . 1 . . . . 118 THR N . 18413 1 671 . 1 1 119 119 TYR C C 13 177.241 0 . 1 . . . . 119 TYR C . 18413 1 672 . 1 1 119 119 TYR CA C 13 59.214 0 . 1 . . . . 119 TYR CA . 18413 1 673 . 1 1 119 119 TYR CB C 13 37.203 0.112 . 1 . . . . 119 TYR CB . 18413 1 674 . 1 1 120 120 GLU H H 1 8.076 0.002 . 1 . . . . 120 GLU H . 18413 1 675 . 1 1 120 120 GLU C C 13 177.907 0 . 1 . . . . 120 GLU C . 18413 1 676 . 1 1 120 120 GLU CA C 13 59.299 0.045 . 1 . . . . 120 GLU CA . 18413 1 677 . 1 1 120 120 GLU CB C 13 28.657 0.069 . 1 . . . . 120 GLU CB . 18413 1 678 . 1 1 120 120 GLU N N 15 119.888 0.08 . 1 . . . . 120 GLU N . 18413 1 679 . 1 1 121 121 GLN H H 1 7.827 0.005 . 1 . . . . 121 GLN H . 18413 1 680 . 1 1 121 121 GLN C C 13 179.323 0 . 1 . . . . 121 GLN C . 18413 1 681 . 1 1 121 121 GLN CA C 13 58.548 0.034 . 1 . . . . 121 GLN CA . 18413 1 682 . 1 1 121 121 GLN CB C 13 27.502 0.071 . 1 . . . . 121 GLN CB . 18413 1 683 . 1 1 121 121 GLN N N 15 119.589 0.122 . 1 . . . . 121 GLN N . 18413 1 684 . 1 1 122 122 VAL H H 1 7.887 0.005 . 1 . . . . 122 VAL H . 18413 1 685 . 1 1 122 122 VAL HG11 H 1 1.021 . . . . . . . 122 VAL HG11 . 18413 1 686 . 1 1 122 122 VAL HG12 H 1 1.021 . . . . . . . 122 VAL HG12 . 18413 1 687 . 1 1 122 122 VAL HG13 H 1 1.021 . . . . . . . 122 VAL HG13 . 18413 1 688 . 1 1 122 122 VAL HG21 H 1 1.149 . . . . . . . 122 VAL HG21 . 18413 1 689 . 1 1 122 122 VAL HG22 H 1 1.149 . . . . . . . 122 VAL HG22 . 18413 1 690 . 1 1 122 122 VAL HG23 H 1 1.149 . . . . . . . 122 VAL HG23 . 18413 1 691 . 1 1 122 122 VAL C C 13 177.723 0 . 1 . . . . 122 VAL C . 18413 1 692 . 1 1 122 122 VAL CA C 13 66.028 0.04 . 1 . . . . 122 VAL CA . 18413 1 693 . 1 1 122 122 VAL CB C 13 31.354 0.071 . 1 . . . . 122 VAL CB . 18413 1 694 . 1 1 122 122 VAL CG1 C 13 21.509 . . . . . . . 122 VAL CG1 . 18413 1 695 . 1 1 122 122 VAL CG2 C 13 22.802 . . . . . . . 122 VAL CG2 . 18413 1 696 . 1 1 122 122 VAL N N 15 120.419 0.076 . 1 . . . . 122 VAL N . 18413 1 697 . 1 1 123 123 ALA H H 1 8.289 0.005 . 1 . . . . 123 ALA H . 18413 1 698 . 1 1 123 123 ALA C C 13 178.68 0 . 1 . . . . 123 ALA C . 18413 1 699 . 1 1 123 123 ALA CA C 13 55.671 0.09 . 1 . . . . 123 ALA CA . 18413 1 700 . 1 1 123 123 ALA CB C 13 18.33 0.185 . 1 . . . . 123 ALA CB . 18413 1 701 . 1 1 123 123 ALA N N 15 120.335 0.071 . 1 . . . . 123 ALA N . 18413 1 702 . 1 1 124 124 THR H H 1 7.79 0.005 . 1 . . . . 124 THR H . 18413 1 703 . 1 1 124 124 THR C C 13 175.25 0 . 1 . . . . 124 THR C . 18413 1 704 . 1 1 124 124 THR CA C 13 63.885 0.016 . 1 . . . . 124 THR CA . 18413 1 705 . 1 1 124 124 THR CB C 13 69.375 0.061 . 1 . . . . 124 THR CB . 18413 1 706 . 1 1 124 124 THR N N 15 105.947 0.095 . 1 . . . . 124 THR N . 18413 1 707 . 1 1 125 125 GLN H H 1 7.527 0.006 . 1 . . . . 125 GLN H . 18413 1 708 . 1 1 125 125 GLN C C 13 174.464 0 . 1 . . . . 125 GLN C . 18413 1 709 . 1 1 125 125 GLN CA C 13 56.202 0.05 . 1 . . . . 125 GLN CA . 18413 1 710 . 1 1 125 125 GLN CB C 13 27.415 0.014 . 1 . . . . 125 GLN CB . 18413 1 711 . 1 1 125 125 GLN N N 15 119.222 0.053 . 1 . . . . 125 GLN N . 18413 1 712 . 1 1 126 126 PHE H H 1 7.65 0.007 . 1 . . . . 126 PHE H . 18413 1 713 . 1 1 126 126 PHE C C 13 175.882 0 . 1 . . . . 126 PHE C . 18413 1 714 . 1 1 126 126 PHE CA C 13 57.053 0.071 . 1 . . . . 126 PHE CA . 18413 1 715 . 1 1 126 126 PHE CB C 13 40.637 0.061 . 1 . . . . 126 PHE CB . 18413 1 716 . 1 1 126 126 PHE N N 15 119.174 0.073 . 1 . . . . 126 PHE N . 18413 1 717 . 1 1 127 127 THR H H 1 9.443 0.003 . 1 . . . . 127 THR H . 18413 1 718 . 1 1 127 127 THR CA C 13 60.76 0 . 1 . . . . 127 THR CA . 18413 1 719 . 1 1 127 127 THR CB C 13 67.321 0 . 1 . . . . 127 THR CB . 18413 1 720 . 1 1 127 127 THR N N 15 117.271 0.099 . 1 . . . . 127 THR N . 18413 1 721 . 1 1 128 128 PRO C C 13 179.461 0 . 1 . . . . 128 PRO C . 18413 1 722 . 1 1 128 128 PRO CA C 13 66.522 0.052 . 1 . . . . 128 PRO CA . 18413 1 723 . 1 1 128 128 PRO CB C 13 31.14 0 . 1 . . . . 128 PRO CB . 18413 1 724 . 1 1 129 129 ASN H H 1 8.49 0.005 . 1 . . . . 129 ASN H . 18413 1 725 . 1 1 129 129 ASN C C 13 178.805 0 . 1 . . . . 129 ASN C . 18413 1 726 . 1 1 129 129 ASN CA C 13 56.151 0.054 . 1 . . . . 129 ASN CA . 18413 1 727 . 1 1 129 129 ASN CB C 13 37.571 0.057 . 1 . . . . 129 ASN CB . 18413 1 728 . 1 1 129 129 ASN N N 15 115.452 0.049 . 1 . . . . 129 ASN N . 18413 1 729 . 1 1 130 130 GLU H H 1 7.75 0.002 . 1 . . . . 130 GLU H . 18413 1 730 . 1 1 130 130 GLU C C 13 179.115 0 . 1 . . . . 130 GLU C . 18413 1 731 . 1 1 130 130 GLU CA C 13 59.059 0.054 . 1 . . . . 130 GLU CA . 18413 1 732 . 1 1 130 130 GLU CB C 13 29.951 0.046 . 1 . . . . 130 GLU CB . 18413 1 733 . 1 1 130 130 GLU N N 15 122.082 0.042 . 1 . . . . 130 GLU N . 18413 1 734 . 1 1 131 131 GLN H H 1 9.014 0.003 . 1 . . . . 131 GLN H . 18413 1 735 . 1 1 131 131 GLN C C 13 177.814 0 . 1 . . . . 131 GLN C . 18413 1 736 . 1 1 131 131 GLN CA C 13 59.481 0.064 . 1 . . . . 131 GLN CA . 18413 1 737 . 1 1 131 131 GLN CB C 13 27.108 0.071 . 1 . . . . 131 GLN CB . 18413 1 738 . 1 1 131 131 GLN N N 15 118.096 0.053 . 1 . . . . 131 GLN N . 18413 1 739 . 1 1 132 132 LYS H H 1 7.327 0.004 . 1 . . . . 132 LYS H . 18413 1 740 . 1 1 132 132 LYS C C 13 179.534 0 . 1 . . . . 132 LYS C . 18413 1 741 . 1 1 132 132 LYS CA C 13 59.074 0.024 . 1 . . . . 132 LYS CA . 18413 1 742 . 1 1 132 132 LYS CB C 13 31.701 0.008 . 1 . . . . 132 LYS CB . 18413 1 743 . 1 1 132 132 LYS N N 15 117.83 0.049 . 1 . . . . 132 LYS N . 18413 1 744 . 1 1 133 133 VAL H H 1 7.156 0.003 . 1 . . . . 133 VAL H . 18413 1 745 . 1 1 133 133 VAL HG11 H 1 0.786 . . . . . . . 133 VAL HG11 . 18413 1 746 . 1 1 133 133 VAL HG12 H 1 0.786 . . . . . . . 133 VAL HG12 . 18413 1 747 . 1 1 133 133 VAL HG13 H 1 0.786 . . . . . . . 133 VAL HG13 . 18413 1 748 . 1 1 133 133 VAL HG21 H 1 1.236 . . . . . . . 133 VAL HG21 . 18413 1 749 . 1 1 133 133 VAL HG22 H 1 1.236 . . . . . . . 133 VAL HG22 . 18413 1 750 . 1 1 133 133 VAL HG23 H 1 1.236 . . . . . . . 133 VAL HG23 . 18413 1 751 . 1 1 133 133 VAL C C 13 177.28 0 . 1 . . . . 133 VAL C . 18413 1 752 . 1 1 133 133 VAL CA C 13 66.241 0.061 . 1 . . . . 133 VAL CA . 18413 1 753 . 1 1 133 133 VAL CB C 13 31.333 0.024 . 1 . . . . 133 VAL CB . 18413 1 754 . 1 1 133 133 VAL CG1 C 13 21.511 . . . . . . . 133 VAL CG1 . 18413 1 755 . 1 1 133 133 VAL CG2 C 13 22.832 . . . . . . . 133 VAL CG2 . 18413 1 756 . 1 1 133 133 VAL N N 15 121.26 0.056 . 1 . . . . 133 VAL N . 18413 1 757 . 1 1 134 134 ILE H H 1 7.577 0.004 . 1 . . . . 134 ILE H . 18413 1 758 . 1 1 134 134 ILE HD11 H 1 -0.416 . . . . . . . 134 ILE HD11 . 18413 1 759 . 1 1 134 134 ILE HD12 H 1 -0.416 . . . . . . . 134 ILE HD12 . 18413 1 760 . 1 1 134 134 ILE HD13 H 1 -0.416 . . . . . . . 134 ILE HD13 . 18413 1 761 . 1 1 134 134 ILE C C 13 177.465 0 . 1 . . . . 134 ILE C . 18413 1 762 . 1 1 134 134 ILE CA C 13 64.79 0.045 . 1 . . . . 134 ILE CA . 18413 1 763 . 1 1 134 134 ILE CB C 13 36.325 0.128 . 1 . . . . 134 ILE CB . 18413 1 764 . 1 1 134 134 ILE CD1 C 13 12.172 . . . . . . . 134 ILE CD1 . 18413 1 765 . 1 1 134 134 ILE N N 15 119.404 0.043 . 1 . . . . 134 ILE N . 18413 1 766 . 1 1 135 135 GLN H H 1 8.345 0.005 . 1 . . . . 135 GLN H . 18413 1 767 . 1 1 135 135 GLN CA C 13 58.408 0 . 1 . . . . 135 GLN CA . 18413 1 768 . 1 1 135 135 GLN N N 15 118.961 0.1 . 1 . . . . 135 GLN N . 18413 1 769 . 1 1 136 136 ARG C C 13 174.086 0 . 1 . . . . 136 ARG C . 18413 1 770 . 1 1 136 136 ARG CA C 13 58.13 0 . 1 . . . . 136 ARG CA . 18413 1 771 . 1 1 137 137 PHE H H 1 8.234 0.002 . 1 . . . . 137 PHE H . 18413 1 772 . 1 1 137 137 PHE C C 13 174.886 0 . 1 . . . . 137 PHE C . 18413 1 773 . 1 1 137 137 PHE CA C 13 61.183 0.252 . 1 . . . . 137 PHE CA . 18413 1 774 . 1 1 137 137 PHE CB C 13 37.477 0.133 . 1 . . . . 137 PHE CB . 18413 1 775 . 1 1 137 137 PHE N N 15 122.554 0.126 . 1 . . . . 137 PHE N . 18413 1 776 . 1 1 138 138 LEU H H 1 7.512 0.003 . 1 . . . . 138 LEU H . 18413 1 777 . 1 1 138 138 LEU C C 13 180.329 0 . 1 . . . . 138 LEU C . 18413 1 778 . 1 1 138 138 LEU CA C 13 57.479 0.098 . 1 . . . . 138 LEU CA . 18413 1 779 . 1 1 138 138 LEU N N 15 128.674 0.054 . 1 . . . . 138 LEU N . 18413 1 780 . 1 1 139 139 THR H H 1 7.55 0.004 . 1 . . . . 139 THR H . 18413 1 781 . 1 1 139 139 THR C C 13 176.508 0 . 1 . . . . 139 THR C . 18413 1 782 . 1 1 139 139 THR CA C 13 65.792 0.066 . 1 . . . . 139 THR CA . 18413 1 783 . 1 1 139 139 THR CB C 13 68.74 0 . 1 . . . . 139 THR CB . 18413 1 784 . 1 1 139 139 THR N N 15 117.625 0.08 . 1 . . . . 139 THR N . 18413 1 785 . 1 1 140 140 ALA H H 1 7.956 0.004 . 1 . . . . 140 ALA H . 18413 1 786 . 1 1 140 140 ALA C C 13 179.683 0 . 1 . . . . 140 ALA C . 18413 1 787 . 1 1 140 140 ALA CA C 13 54.414 0.074 . 1 . . . . 140 ALA CA . 18413 1 788 . 1 1 140 140 ALA CB C 13 18.14 0.054 . 1 . . . . 140 ALA CB . 18413 1 789 . 1 1 140 140 ALA N N 15 124.836 0.042 . 1 . . . . 140 ALA N . 18413 1 790 . 1 1 141 141 LEU H H 1 8.084 0.006 . 1 . . . . 141 LEU H . 18413 1 791 . 1 1 141 141 LEU HD11 H 1 0.866 . . . . . . . 141 LEU HD11 . 18413 1 792 . 1 1 141 141 LEU HD12 H 1 0.866 . . . . . . . 141 LEU HD12 . 18413 1 793 . 1 1 141 141 LEU HD13 H 1 0.866 . . . . . . . 141 LEU HD13 . 18413 1 794 . 1 1 141 141 LEU HD21 H 1 0.705 . . . . . . . 141 LEU HD21 . 18413 1 795 . 1 1 141 141 LEU HD22 H 1 0.705 . . . . . . . 141 LEU HD22 . 18413 1 796 . 1 1 141 141 LEU HD23 H 1 0.705 . . . . . . . 141 LEU HD23 . 18413 1 797 . 1 1 141 141 LEU C C 13 177.907 0 . 1 . . . . 141 LEU C . 18413 1 798 . 1 1 141 141 LEU CA C 13 57.118 0.031 . 1 . . . . 141 LEU CA . 18413 1 799 . 1 1 141 141 LEU CB C 13 41.47 0.11 . 1 . . . . 141 LEU CB . 18413 1 800 . 1 1 141 141 LEU CD1 C 13 24.740 . . . . . . . 141 LEU CD1 . 18413 1 801 . 1 1 141 141 LEU CD2 C 13 28.285 . . . . . . . 141 LEU CD2 . 18413 1 802 . 1 1 141 141 LEU N N 15 117.596 0.037 . 1 . . . . 141 LEU N . 18413 1 803 . 1 1 142 142 VAL H H 1 7.96 0.055 . 1 . . . . 142 VAL H . 18413 1 804 . 1 1 142 142 VAL HG11 H 1 0.465 . . . . . . . 142 VAL HG11 . 18413 1 805 . 1 1 142 142 VAL HG12 H 1 0.465 . . . . . . . 142 VAL HG12 . 18413 1 806 . 1 1 142 142 VAL HG13 H 1 0.465 . . . . . . . 142 VAL HG13 . 18413 1 807 . 1 1 142 142 VAL HG21 H 1 0.974 . . . . . . . 142 VAL HG21 . 18413 1 808 . 1 1 142 142 VAL HG22 H 1 0.974 . . . . . . . 142 VAL HG22 . 18413 1 809 . 1 1 142 142 VAL HG23 H 1 0.974 . . . . . . . 142 VAL HG23 . 18413 1 810 . 1 1 142 142 VAL C C 13 177.314 0 . 1 . . . . 142 VAL C . 18413 1 811 . 1 1 142 142 VAL CA C 13 64.609 0.002 . 1 . . . . 142 VAL CA . 18413 1 812 . 1 1 142 142 VAL CB C 13 31.666 0.259 . 1 . . . . 142 VAL CB . 18413 1 813 . 1 1 142 142 VAL CG1 C 13 22.253 . . . . . . . 142 VAL CG1 . 18413 1 814 . 1 1 142 142 VAL CG2 C 13 23.082 . . . . . . . 142 VAL CG2 . 18413 1 815 . 1 1 142 142 VAL N N 15 116.738 1.114 . 1 . . . . 142 VAL N . 18413 1 816 . 1 1 143 143 GLY H H 1 7.573 0.004 . 1 . . . . 143 GLY H . 18413 1 817 . 1 1 143 143 GLY C C 13 174.56 0 . 1 . . . . 143 GLY C . 18413 1 818 . 1 1 143 143 GLY CA C 13 45.693 0.112 . 1 . . . . 143 GLY CA . 18413 1 819 . 1 1 143 143 GLY N N 15 107.529 0.129 . 1 . . . . 143 GLY N . 18413 1 820 . 1 1 144 144 GLU H H 1 7.663 0.003 . 1 . . . . 144 GLU H . 18413 1 821 . 1 1 144 144 GLU C C 13 177.122 0 . 1 . . . . 144 GLU C . 18413 1 822 . 1 1 144 144 GLU CA C 13 55.805 0.157 . 1 . . . . 144 GLU CA . 18413 1 823 . 1 1 144 144 GLU CB C 13 29.671 0.057 . 1 . . . . 144 GLU CB . 18413 1 824 . 1 1 144 144 GLU N N 15 117.536 0.051 . 1 . . . . 144 GLU N . 18413 1 825 . 1 1 145 145 ILE H H 1 8.752 0.006 . 1 . . . . 145 ILE H . 18413 1 826 . 1 1 145 145 ILE HD11 H 1 0.805 . . . . . . . 145 ILE HD11 . 18413 1 827 . 1 1 145 145 ILE HD12 H 1 0.805 . . . . . . . 145 ILE HD12 . 18413 1 828 . 1 1 145 145 ILE HD13 H 1 0.805 . . . . . . . 145 ILE HD13 . 18413 1 829 . 1 1 145 145 ILE CA C 13 57.696 0 . 1 . . . . 145 ILE CA . 18413 1 830 . 1 1 145 145 ILE CD1 C 13 13.387 . . . . . . . 145 ILE CD1 . 18413 1 831 . 1 1 145 145 ILE N N 15 124.072 0.113 . 1 . . . . 145 ILE N . 18413 1 stop_ save_