data_6948 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 6948 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 'E. coli Fur' 'monomer/dimer comparison' 'monomeric and dimeric species of the E. coli Fur protein were assigned and compared' 6948 1 stop_ loop_ _Study_entry_list.Study_ID _Study_entry_list.BMRB_accession_code _Study_entry_list.BMRB_entry_description _Study_entry_list.Details _Study_entry_list.Entry_ID _Study_entry_list.Study_list_ID . 6947 'Fur dimer' . 6948 1 . 6948 'Fur monomer' . 6948 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6948 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift assignments for monomeric E. coli Ferric Uptake Regulator (Fur). ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-01-24 _Entry.Accession_date 2006-01-24 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Ludovic Pecqueur . . . 6948 2 Benoit D'Autreaux . . . 6948 3 Bernhard Brutscher . . . 6948 4 Isabelle Michaud-Soret . . . 6948 5 Beate Bersch . . . 6948 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6948 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 317 6948 '15N chemical shifts' 116 6948 '1H chemical shifts' 116 6948 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 2 . . 2006-05-12 2006-01-24 update author 'add disulfide bonds' 6948 1 . . 2006-05-09 2006-01-24 original author 'original release' 6948 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID . 6947 'assignment of dimeric Fur' 6948 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 6948 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16690618 _Citation.Full_citation . _Citation.Title ; Structural changes of E. coli Ferric uptake regulator during metal-dependent dimerization and activation explored by NMR and X-ray crystallography ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 281 _Citation.Journal_issue 30 _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 21286 _Citation.Page_last 21295 _Citation.Year 2006 _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 Ludovic Pecqueur . . . 6948 1 2 Benoit D'Autreaux . . . 6948 1 3 Jerome Dupuy . . . 6948 1 4 Yvain Nicolet . . . 6948 1 5 Lilian Jacquamet . . . 6948 1 6 Bernhard Brutscher . . . 6948 1 7 Isabelle Michaud-Soret . . . 6948 1 8 Beate Bersch . . . 6948 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6948 _Assembly.ID 1 _Assembly.Name Fur _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass 17000 _Assembly.Enzyme_commission_number . _Assembly.Details 'Fur monomer' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID protein 6948 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Fur monomer' 1 $Fur . . yes native no no 1 . . 6948 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 92 92 SG . 1 . 1 CYS 95 95 SG . . . . . . . . . . 6948 1 2 disulfide single . 1 . 1 CYS 132 132 SG . 1 . 1 CYS 137 137 SG . . . . . . . . . . 6948 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'the dimeric protein is a transcriptional regulator, activity of monomeric form not yet defined' 6948 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Fur _Entity.Sf_category entity _Entity.Sf_framecode Fur _Entity.Entry_ID 6948 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Fur _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 ; TDNNTALKKAGLKVTLPRLK ILEVLQEPDNHHVSAEDLYK RLIDMGEEIGLATVYRVLNQ FDDAGIVTRHNFEGGKSVFE LTQQHHHDHLICLDCGKVIE FSDDSIEARQREIAAKHGIR LTNHSLYLYGHCAEGDCRED EHAHEGK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq Thr1-Lys147 _Entity.Polymer_author_seq_details 'the sequence numbering corresponds to the biological unit after NMet cleavage' _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 147 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 17000 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 6947 . Fur . . . . . 100.00 147 100.00 100.00 3.44e-102 . . . . 6948 1 2 no PDB 2FU4 . "Crystal Structure Of The Dna Binding Domain Of E.Coli Fur (Ferric Uptake Regulator)" . . . . . 55.78 83 100.00 100.00 6.60e-51 . . . . 6948 1 3 no DBJ BAA35331 . "DNA-binding transcriptional dual regulator [Escherichia coli str. K-12 substr. W3110]" . . . . . 100.00 148 100.00 100.00 2.54e-102 . . . . 6948 1 4 no DBJ BAB34137 . "negative regulator [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 148 100.00 100.00 2.54e-102 . . . . 6948 1 5 no DBJ BAG76269 . "ferric uptake regulator [Escherichia coli SE11]" . . . . . 100.00 148 100.00 100.00 2.54e-102 . . . . 6948 1 6 no DBJ BAI24074 . "DNA-binding transcriptional dual regulator Fur of siderophore biosynthesis and transport [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 148 100.00 100.00 2.54e-102 . . . . 6948 1 7 no DBJ BAI29542 . "DNA-binding transcriptional dual regulator Fur of siderophore biosynthesis and transport [Escherichia coli O103:H2 str. 12009]" . . . . . 100.00 148 100.00 100.00 2.54e-102 . . . . 6948 1 8 no EMBL CAA26429 . "fur protein [Escherichia coli]" . . . . . 100.00 148 100.00 100.00 2.54e-102 . . . . 6948 1 9 no EMBL CAD05156 . "ferric uptake regulation protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 98.64 150 99.31 100.00 3.08e-100 . . . . 6948 1 10 no EMBL CAP75172 . "Ferric uptake regulation protein [Escherichia coli LF82]" . . . . . 100.00 148 100.00 100.00 2.54e-102 . . . . 6948 1 11 no EMBL CAQ31148 . "fur [Escherichia coli BL21(DE3)]" . . . . . 100.00 148 100.00 100.00 2.54e-102 . . . . 6948 1 12 no EMBL CAQ89925 . "DNA-binding transcriptional dual regulator of siderophore biosynthesis and transport [Escherichia fergusonii ATCC 35469]" . . . . . 100.00 148 100.00 100.00 2.54e-102 . . . . 6948 1 13 no GB AAB51077 . "ferric uptake regulator [Klebsiella pneumoniae]" . . . . . 94.56 155 97.84 99.28 8.25e-95 . . . . 6948 1 14 no GB AAC73777 . "ferric iron uptake regulon transcriptional repressor; autorepressor [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 148 100.00 100.00 2.54e-102 . . . . 6948 1 15 no GB AAG55006 . "negative regulator [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 148 100.00 100.00 2.54e-102 . . . . 6948 1 16 no GB AAL19637 . "transcriptional repressor of iron-responsive genes (Fur family) (ferric uptake regulator) [Salmonella enterica subsp. enterica " . . . . . 98.64 150 99.31 100.00 3.08e-100 . . . . 6948 1 17 no GB AAN42248 . "negative regulator [Shigella flexneri 2a str. 301]" . . . . . 100.00 148 98.64 99.32 1.31e-100 . . . . 6948 1 18 no PIR AB0586 . "ferric uptake regulation protein [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" . . . . . 98.64 150 99.31 100.00 3.08e-100 . . . . 6948 1 19 no REF NP_286398 . "ferric uptake regulator [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 148 100.00 100.00 2.54e-102 . . . . 6948 1 20 no REF NP_308741 . "ferric uptake regulator [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 148 100.00 100.00 2.54e-102 . . . . 6948 1 21 no REF NP_415209 . "ferric iron uptake regulon transcriptional repressor; autorepressor [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 148 100.00 100.00 2.54e-102 . . . . 6948 1 22 no REF NP_455254 . "ferric uptake regulation protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 98.64 150 99.31 100.00 3.08e-100 . . . . 6948 1 23 no REF NP_459678 . "ferric uptake regulator [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" . . . . . 98.64 150 99.31 100.00 3.08e-100 . . . . 6948 1 24 no SP P0A9A9 . "RecName: Full=Ferric uptake regulation protein; Short=Ferric uptake regulator [Escherichia coli K-12]" . . . . . 100.00 148 100.00 100.00 2.54e-102 . . . . 6948 1 25 no SP P0A9B0 . "RecName: Full=Ferric uptake regulation protein; Short=Ferric uptake regulator [Escherichia coli CFT073]" . . . . . 100.00 148 100.00 100.00 2.54e-102 . . . . 6948 1 26 no SP P0A9B1 . "RecName: Full=Ferric uptake regulation protein; Short=Ferric uptake regulator [Escherichia coli O157:H7]" . . . . . 100.00 148 100.00 100.00 2.54e-102 . . . . 6948 1 27 no SP P45599 . "RecName: Full=Ferric uptake regulation protein; Short=Ferric uptake regulator [Klebsiella pneumoniae]" . . . . . 94.56 155 97.84 99.28 8.25e-95 . . . . 6948 1 28 no SP Q83S79 . "RecName: Full=Ferric uptake regulation protein; Short=Ferric uptake regulator [Shigella flexneri]" . . . . . 100.00 148 98.64 99.32 1.31e-100 . . . . 6948 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 . THR . 6948 1 2 . ASP . 6948 1 3 . ASN . 6948 1 4 . ASN . 6948 1 5 . THR . 6948 1 6 . ALA . 6948 1 7 . LEU . 6948 1 8 . LYS . 6948 1 9 . LYS . 6948 1 10 . ALA . 6948 1 11 . GLY . 6948 1 12 . LEU . 6948 1 13 . LYS . 6948 1 14 . VAL . 6948 1 15 . THR . 6948 1 16 . LEU . 6948 1 17 . PRO . 6948 1 18 . ARG . 6948 1 19 . LEU . 6948 1 20 . LYS . 6948 1 21 . ILE . 6948 1 22 . LEU . 6948 1 23 . GLU . 6948 1 24 . VAL . 6948 1 25 . LEU . 6948 1 26 . GLN . 6948 1 27 . GLU . 6948 1 28 . PRO . 6948 1 29 . ASP . 6948 1 30 . ASN . 6948 1 31 . HIS . 6948 1 32 . HIS . 6948 1 33 . VAL . 6948 1 34 . SER . 6948 1 35 . ALA . 6948 1 36 . GLU . 6948 1 37 . ASP . 6948 1 38 . LEU . 6948 1 39 . TYR . 6948 1 40 . LYS . 6948 1 41 . ARG . 6948 1 42 . LEU . 6948 1 43 . ILE . 6948 1 44 . ASP . 6948 1 45 . MET . 6948 1 46 . GLY . 6948 1 47 . GLU . 6948 1 48 . GLU . 6948 1 49 . ILE . 6948 1 50 . GLY . 6948 1 51 . LEU . 6948 1 52 . ALA . 6948 1 53 . THR . 6948 1 54 . VAL . 6948 1 55 . TYR . 6948 1 56 . ARG . 6948 1 57 . VAL . 6948 1 58 . LEU . 6948 1 59 . ASN . 6948 1 60 . GLN . 6948 1 61 . PHE . 6948 1 62 . ASP . 6948 1 63 . ASP . 6948 1 64 . ALA . 6948 1 65 . GLY . 6948 1 66 . ILE . 6948 1 67 . VAL . 6948 1 68 . THR . 6948 1 69 . ARG . 6948 1 70 . HIS . 6948 1 71 . ASN . 6948 1 72 . PHE . 6948 1 73 . GLU . 6948 1 74 . GLY . 6948 1 75 . GLY . 6948 1 76 . LYS . 6948 1 77 . SER . 6948 1 78 . VAL . 6948 1 79 . PHE . 6948 1 80 . GLU . 6948 1 81 . LEU . 6948 1 82 . THR . 6948 1 83 . GLN . 6948 1 84 . GLN . 6948 1 85 . HIS . 6948 1 86 . HIS . 6948 1 87 . HIS . 6948 1 88 . ASP . 6948 1 89 . HIS . 6948 1 90 . LEU . 6948 1 91 . ILE . 6948 1 92 . CYS . 6948 1 93 . LEU . 6948 1 94 . ASP . 6948 1 95 . CYS . 6948 1 96 . GLY . 6948 1 97 . LYS . 6948 1 98 . VAL . 6948 1 99 . ILE . 6948 1 100 . GLU . 6948 1 101 . PHE . 6948 1 102 . SER . 6948 1 103 . ASP . 6948 1 104 . ASP . 6948 1 105 . SER . 6948 1 106 . ILE . 6948 1 107 . GLU . 6948 1 108 . ALA . 6948 1 109 . ARG . 6948 1 110 . GLN . 6948 1 111 . ARG . 6948 1 112 . GLU . 6948 1 113 . ILE . 6948 1 114 . ALA . 6948 1 115 . ALA . 6948 1 116 . LYS . 6948 1 117 . HIS . 6948 1 118 . GLY . 6948 1 119 . ILE . 6948 1 120 . ARG . 6948 1 121 . LEU . 6948 1 122 . THR . 6948 1 123 . ASN . 6948 1 124 . HIS . 6948 1 125 . SER . 6948 1 126 . LEU . 6948 1 127 . TYR . 6948 1 128 . LEU . 6948 1 129 . TYR . 6948 1 130 . GLY . 6948 1 131 . HIS . 6948 1 132 . CYS . 6948 1 133 . ALA . 6948 1 134 . GLU . 6948 1 135 . GLY . 6948 1 136 . ASP . 6948 1 137 . CYS . 6948 1 138 . ARG . 6948 1 139 . GLU . 6948 1 140 . ASP . 6948 1 141 . GLU . 6948 1 142 . HIS . 6948 1 143 . ALA . 6948 1 144 . HIS . 6948 1 145 . GLU . 6948 1 146 . GLY . 6948 1 147 . LYS . 6948 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 . THR 1 1 6948 1 . ASP 2 2 6948 1 . ASN 3 3 6948 1 . ASN 4 4 6948 1 . THR 5 5 6948 1 . ALA 6 6 6948 1 . LEU 7 7 6948 1 . LYS 8 8 6948 1 . LYS 9 9 6948 1 . ALA 10 10 6948 1 . GLY 11 11 6948 1 . LEU 12 12 6948 1 . LYS 13 13 6948 1 . VAL 14 14 6948 1 . THR 15 15 6948 1 . LEU 16 16 6948 1 . PRO 17 17 6948 1 . ARG 18 18 6948 1 . LEU 19 19 6948 1 . LYS 20 20 6948 1 . ILE 21 21 6948 1 . LEU 22 22 6948 1 . GLU 23 23 6948 1 . VAL 24 24 6948 1 . LEU 25 25 6948 1 . GLN 26 26 6948 1 . GLU 27 27 6948 1 . PRO 28 28 6948 1 . ASP 29 29 6948 1 . ASN 30 30 6948 1 . HIS 31 31 6948 1 . HIS 32 32 6948 1 . VAL 33 33 6948 1 . SER 34 34 6948 1 . ALA 35 35 6948 1 . GLU 36 36 6948 1 . ASP 37 37 6948 1 . LEU 38 38 6948 1 . TYR 39 39 6948 1 . LYS 40 40 6948 1 . ARG 41 41 6948 1 . LEU 42 42 6948 1 . ILE 43 43 6948 1 . ASP 44 44 6948 1 . MET 45 45 6948 1 . GLY 46 46 6948 1 . GLU 47 47 6948 1 . GLU 48 48 6948 1 . ILE 49 49 6948 1 . GLY 50 50 6948 1 . LEU 51 51 6948 1 . ALA 52 52 6948 1 . THR 53 53 6948 1 . VAL 54 54 6948 1 . TYR 55 55 6948 1 . ARG 56 56 6948 1 . VAL 57 57 6948 1 . LEU 58 58 6948 1 . ASN 59 59 6948 1 . GLN 60 60 6948 1 . PHE 61 61 6948 1 . ASP 62 62 6948 1 . ASP 63 63 6948 1 . ALA 64 64 6948 1 . GLY 65 65 6948 1 . ILE 66 66 6948 1 . VAL 67 67 6948 1 . THR 68 68 6948 1 . ARG 69 69 6948 1 . HIS 70 70 6948 1 . ASN 71 71 6948 1 . PHE 72 72 6948 1 . GLU 73 73 6948 1 . GLY 74 74 6948 1 . GLY 75 75 6948 1 . LYS 76 76 6948 1 . SER 77 77 6948 1 . VAL 78 78 6948 1 . PHE 79 79 6948 1 . GLU 80 80 6948 1 . LEU 81 81 6948 1 . THR 82 82 6948 1 . GLN 83 83 6948 1 . GLN 84 84 6948 1 . HIS 85 85 6948 1 . HIS 86 86 6948 1 . HIS 87 87 6948 1 . ASP 88 88 6948 1 . HIS 89 89 6948 1 . LEU 90 90 6948 1 . ILE 91 91 6948 1 . CYS 92 92 6948 1 . LEU 93 93 6948 1 . ASP 94 94 6948 1 . CYS 95 95 6948 1 . GLY 96 96 6948 1 . LYS 97 97 6948 1 . VAL 98 98 6948 1 . ILE 99 99 6948 1 . GLU 100 100 6948 1 . PHE 101 101 6948 1 . SER 102 102 6948 1 . ASP 103 103 6948 1 . ASP 104 104 6948 1 . SER 105 105 6948 1 . ILE 106 106 6948 1 . GLU 107 107 6948 1 . ALA 108 108 6948 1 . ARG 109 109 6948 1 . GLN 110 110 6948 1 . ARG 111 111 6948 1 . GLU 112 112 6948 1 . ILE 113 113 6948 1 . ALA 114 114 6948 1 . ALA 115 115 6948 1 . LYS 116 116 6948 1 . HIS 117 117 6948 1 . GLY 118 118 6948 1 . ILE 119 119 6948 1 . ARG 120 120 6948 1 . LEU 121 121 6948 1 . THR 122 122 6948 1 . ASN 123 123 6948 1 . HIS 124 124 6948 1 . SER 125 125 6948 1 . LEU 126 126 6948 1 . TYR 127 127 6948 1 . LEU 128 128 6948 1 . TYR 129 129 6948 1 . GLY 130 130 6948 1 . HIS 131 131 6948 1 . CYS 132 132 6948 1 . ALA 133 133 6948 1 . GLU 134 134 6948 1 . GLY 135 135 6948 1 . ASP 136 136 6948 1 . CYS 137 137 6948 1 . ARG 138 138 6948 1 . GLU 139 139 6948 1 . ASP 140 140 6948 1 . GLU 141 141 6948 1 . HIS 142 142 6948 1 . ALA 143 143 6948 1 . HIS 144 144 6948 1 . GLU 145 145 6948 1 . GLY 146 146 6948 1 . LYS 147 147 6948 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 6948 _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 $Fur . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 6948 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 6948 _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 $Fur . 'recombinant technology' . 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . plasmid . . pET30 . . . . . . 6948 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6948 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details double-labeled _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 FurM '[U-97% 15N; U-13C]' . . 1 $Fur . protein 2 . . mM 0.1 . . . 6948 1 2 MOPS . . . . . . buffer 100 . . mM . . . . 6948 1 3 KCl . . . . . . salt 500 . . mM . . . . 6948 1 4 EDTA . . . . . . 'chelating agent' 20 . . mM . . . . 6948 1 5 D20 . . . . . . solvent 7 . . % . . . . 6948 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_2 _Sample_condition_list.Entry_ID 6948 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'MOPS 100 mM, KCl 500 mM, EDTA 20 mM, pH 7.5' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.5 0.05 pH 6948 1 temperature 298 0.5 K 6948 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix_2000 _Software.Sf_category software _Software.Sf_framecode Felix_2000 _Software.Entry_ID 6948 _Software.ID 1 _Software.Name FELIX _Software.Version 2000 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Accelrys . . 6948 1 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 6948 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _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 6948 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6948 _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 1H15N_HSQC no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6948 1 2 1H15N13C_MQ_COHNCA no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6948 1 3 1H15N13C_MQ_HNCOCA no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6948 1 4 1H15N13C_HNCACO no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6948 1 5 1H15N13C_HN(CA)CB no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 6948 1 6 1H15N13C_HN(COCA)CB no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6948 1 7 HNCO no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 6948 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode reference_1 _Chem_shift_reference.Entry_ID 6948 _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 0.0 . indirect 0.251449530 . . . 1 $citation_1 . . 1 $citation_1 6948 1 H 1 H2O protons . . . . ppm 4.77 internal direct 1.0 . . . 1 $citation_1 . . 1 $citation_1 6948 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $citation_1 . . 1 $citation_1 6948 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_monomer _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode monomer _Assigned_chem_shift_list.Entry_ID 6948 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.05 _Assigned_chem_shift_list.Chem_shift_13C_err 0.5 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 1H15N_HSQC 1 $sample_1 isotropic 6948 1 2 1H15N13C_MQ_COHNCA 1 $sample_1 isotropic 6948 1 3 1H15N13C_MQ_HNCOCA 1 $sample_1 isotropic 6948 1 4 1H15N13C_HNCACO 1 $sample_1 isotropic 6948 1 5 1H15N13C_HN(CA)CB 1 $sample_1 isotropic 6948 1 6 1H15N13C_HN(COCA)CB 1 $sample_1 isotropic 6948 1 7 HNCO 1 $sample_1 isotropic 6948 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $Felix_2000 . . 6948 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 5 5 THR H H 1 8.04 0.05 . 1 . . . . 5 THR H . 6948 1 2 . 1 1 5 5 THR C C 13 175.68 0.5 . 1 . . . . 5 THR C . 6948 1 3 . 1 1 5 5 THR CA C 13 65.42 0.5 . 1 . . . . 5 THR CA . 6948 1 4 . 1 1 5 5 THR CB C 13 67.52 0.5 . 1 . . . . 5 THR CB . 6948 1 5 . 1 1 5 5 THR N N 15 116.11 0.1 . 1 . . . . 5 THR N . 6948 1 6 . 1 1 6 6 ALA H H 1 8.04 0.05 . 1 . . . . 6 ALA H . 6948 1 7 . 1 1 6 6 ALA C C 13 180.41 0.5 . 1 . . . . 6 ALA C . 6948 1 8 . 1 1 6 6 ALA CA C 13 54.49 0.5 . 1 . . . . 6 ALA CA . 6948 1 9 . 1 1 6 6 ALA CB C 13 17.24 0.5 . 1 . . . . 6 ALA CB . 6948 1 10 . 1 1 6 6 ALA N N 15 123.30 0.1 . 1 . . . . 6 ALA N . 6948 1 11 . 1 1 7 7 LEU H H 1 7.57 0.05 . 1 . . . . 7 LEU H . 6948 1 12 . 1 1 7 7 LEU C C 13 178.14 0.5 . 1 . . . . 7 LEU C . 6948 1 13 . 1 1 7 7 LEU CA C 13 57.16 0.5 . 1 . . . . 7 LEU CA . 6948 1 14 . 1 1 7 7 LEU CB C 13 40.01 0.5 . 1 . . . . 7 LEU CB . 6948 1 15 . 1 1 7 7 LEU N N 15 116.27 0.1 . 1 . . . . 7 LEU N . 6948 1 16 . 1 1 8 8 LYS H H 1 7.78 0.05 . 1 . . . . 8 LYS H . 6948 1 17 . 1 1 8 8 LYS C C 13 181.71 0.5 . 1 . . . . 8 LYS C . 6948 1 18 . 1 1 8 8 LYS CA C 13 59.10 0.5 . 1 . . . . 8 LYS CA . 6948 1 19 . 1 1 8 8 LYS N N 15 119.11 0.1 . 1 . . . . 8 LYS N . 6948 1 20 . 1 1 9 9 LYS H H 1 8.78 0.05 . 1 . . . . 9 LYS H . 6948 1 21 . 1 1 9 9 LYS C C 13 177.66 0.5 . 1 . . . . 9 LYS C . 6948 1 22 . 1 1 9 9 LYS CA C 13 58.06 0.5 . 1 . . . . 9 LYS CA . 6948 1 23 . 1 1 9 9 LYS CB C 13 31.30 0.5 . 1 . . . . 9 LYS CB . 6948 1 24 . 1 1 9 9 LYS N N 15 120.74 0.1 . 1 . . . . 9 LYS N . 6948 1 25 . 1 1 10 10 ALA H H 1 7.31 0.05 . 1 . . . . 10 ALA H . 6948 1 26 . 1 1 10 10 ALA C C 13 176.90 0.5 . 1 . . . . 10 ALA C . 6948 1 27 . 1 1 10 10 ALA CA C 13 51.12 0.5 . 1 . . . . 10 ALA CA . 6948 1 28 . 1 1 10 10 ALA CB C 13 18.57 0.5 . 1 . . . . 10 ALA CB . 6948 1 29 . 1 1 10 10 ALA N N 15 119.47 0.1 . 1 . . . . 10 ALA N . 6948 1 30 . 1 1 11 11 GLY H H 1 7.91 0.05 . 1 . . . . 11 GLY H . 6948 1 31 . 1 1 11 11 GLY C C 13 174.21 0.5 . 1 . . . . 11 GLY C . 6948 1 32 . 1 1 11 11 GLY CA C 13 44.67 0.5 . 1 . . . . 11 GLY CA . 6948 1 33 . 1 1 11 11 GLY N N 15 106.32 0.1 . 1 . . . . 11 GLY N . 6948 1 34 . 1 1 12 12 LEU H H 1 7.96 0.05 . 1 . . . . 12 LEU H . 6948 1 35 . 1 1 12 12 LEU C C 13 175.80 0.5 . 1 . . . . 12 LEU C . 6948 1 36 . 1 1 12 12 LEU CA C 13 52.35 0.5 . 1 . . . . 12 LEU CA . 6948 1 37 . 1 1 12 12 LEU CB C 13 43.06 0.5 . 1 . . . . 12 LEU CB . 6948 1 38 . 1 1 12 12 LEU N N 15 120.33 0.1 . 1 . . . . 12 LEU N . 6948 1 39 . 1 1 13 13 LYS H H 1 8.03 0.05 . 1 . . . . 13 LYS H . 6948 1 40 . 1 1 13 13 LYS C C 13 177.01 0.5 . 1 . . . . 13 LYS C . 6948 1 41 . 1 1 13 13 LYS CA C 13 55.41 0.5 . 1 . . . . 13 LYS CA . 6948 1 42 . 1 1 13 13 LYS CB C 13 32.22 0.5 . 1 . . . . 13 LYS CB . 6948 1 43 . 1 1 13 13 LYS N N 15 120.69 0.1 . 1 . . . . 13 LYS N . 6948 1 44 . 1 1 14 14 VAL H H 1 8.64 0.05 . 1 . . . . 14 VAL H . 6948 1 45 . 1 1 14 14 VAL C C 13 175.67 0.5 . 1 . . . . 14 VAL C . 6948 1 46 . 1 1 14 14 VAL CA C 13 63.91 0.5 . 1 . . . . 14 VAL CA . 6948 1 47 . 1 1 14 14 VAL N N 15 124.28 0.1 . 1 . . . . 14 VAL N . 6948 1 48 . 1 1 15 15 THR H H 1 6.78 0.05 . 1 . . . . 15 THR H . 6948 1 49 . 1 1 15 15 THR C C 13 173.75 0.5 . 1 . . . . 15 THR C . 6948 1 50 . 1 1 15 15 THR CA C 13 57.80 0.5 . 1 . . . . 15 THR CA . 6948 1 51 . 1 1 15 15 THR N N 15 116.90 0.1 . 1 . . . . 15 THR N . 6948 1 52 . 1 1 16 16 LEU H H 1 9.10 0.05 . 1 . . . . 16 LEU H . 6948 1 53 . 1 1 16 16 LEU N N 15 122.14 0.1 . 1 . . . . 16 LEU N . 6948 1 54 . 1 1 17 17 PRO C C 13 178.43 0.5 . 1 . . . . 17 PRO C . 6948 1 55 . 1 1 17 17 PRO CA C 13 65.72 0.5 . 1 . . . . 17 PRO CA . 6948 1 56 . 1 1 18 18 ARG H H 1 6.99 0.05 . 1 . . . . 18 ARG H . 6948 1 57 . 1 1 18 18 ARG C C 13 177.83 0.5 . 1 . . . . 18 ARG C . 6948 1 58 . 1 1 18 18 ARG CA C 13 59.57 0.5 . 1 . . . . 18 ARG CA . 6948 1 59 . 1 1 18 18 ARG CB C 13 30.79 0.5 . 1 . . . . 18 ARG CB . 6948 1 60 . 1 1 18 18 ARG N N 15 112.07 0.1 . 1 . . . . 18 ARG N . 6948 1 61 . 1 1 19 19 LEU H H 1 8.06 0.05 . 1 . . . . 19 LEU H . 6948 1 62 . 1 1 19 19 LEU C C 13 179.53 0.5 . 1 . . . . 19 LEU C . 6948 1 63 . 1 1 19 19 LEU CA C 13 57.16 0.5 . 1 . . . . 19 LEU CA . 6948 1 64 . 1 1 19 19 LEU CB C 13 41.43 0.5 . 1 . . . . 19 LEU CB . 6948 1 65 . 1 1 19 19 LEU N N 15 117.77 0.1 . 1 . . . . 19 LEU N . 6948 1 66 . 1 1 20 20 LYS H H 1 8.51 0.05 . 1 . . . . 20 LYS H . 6948 1 67 . 1 1 20 20 LYS C C 13 178.61 0.5 . 1 . . . . 20 LYS C . 6948 1 68 . 1 1 20 20 LYS CA C 13 56.54 0.5 . 1 . . . . 20 LYS CA . 6948 1 69 . 1 1 20 20 LYS N N 15 117.62 0.1 . 1 . . . . 20 LYS N . 6948 1 70 . 1 1 21 21 ILE H H 1 8.06 0.05 . 1 . . . . 21 ILE H . 6948 1 71 . 1 1 21 21 ILE C C 13 177.37 0.5 . 1 . . . . 21 ILE C . 6948 1 72 . 1 1 21 21 ILE CA C 13 65.27 0.5 . 1 . . . . 21 ILE CA . 6948 1 73 . 1 1 21 21 ILE N N 15 117.84 0.1 . 1 . . . . 21 ILE N . 6948 1 74 . 1 1 22 22 LEU H H 1 7.94 0.05 . 1 . . . . 22 LEU H . 6948 1 75 . 1 1 22 22 LEU C C 13 177.73 0.5 . 1 . . . . 22 LEU C . 6948 1 76 . 1 1 22 22 LEU CA C 13 57.88 0.5 . 1 . . . . 22 LEU CA . 6948 1 77 . 1 1 22 22 LEU CB C 13 40.96 0.5 . 1 . . . . 22 LEU CB . 6948 1 78 . 1 1 22 22 LEU N N 15 119.65 0.1 . 1 . . . . 22 LEU N . 6948 1 79 . 1 1 23 23 GLU H H 1 8.01 0.05 . 1 . . . . 23 GLU H . 6948 1 80 . 1 1 23 23 GLU C C 13 180.29 0.5 . 1 . . . . 23 GLU C . 6948 1 81 . 1 1 23 23 GLU CA C 13 58.69 0.5 . 1 . . . . 23 GLU CA . 6948 1 82 . 1 1 23 23 GLU CB C 13 28.63 0.5 . 1 . . . . 23 GLU CB . 6948 1 83 . 1 1 23 23 GLU N N 15 116.43 0.1 . 1 . . . . 23 GLU N . 6948 1 84 . 1 1 24 24 VAL H H 1 7.79 0.05 . 1 . . . . 24 VAL H . 6948 1 85 . 1 1 24 24 VAL C C 13 179.36 0.5 . 1 . . . . 24 VAL C . 6948 1 86 . 1 1 24 24 VAL CA C 13 65.77 0.5 . 1 . . . . 24 VAL CA . 6948 1 87 . 1 1 24 24 VAL N N 15 118.51 0.1 . 1 . . . . 24 VAL N . 6948 1 88 . 1 1 25 25 LEU H H 1 8.10 0.05 . 1 . . . . 25 LEU H . 6948 1 89 . 1 1 25 25 LEU C C 13 177.19 0.5 . 1 . . . . 25 LEU C . 6948 1 90 . 1 1 25 25 LEU CA C 13 56.60 0.5 . 1 . . . . 25 LEU CA . 6948 1 91 . 1 1 25 25 LEU CB C 13 42.03 0.5 . 1 . . . . 25 LEU CB . 6948 1 92 . 1 1 25 25 LEU N N 15 120.11 0.1 . 1 . . . . 25 LEU N . 6948 1 93 . 1 1 26 26 GLN H H 1 7.50 0.05 . 1 . . . . 26 GLN H . 6948 1 94 . 1 1 26 26 GLN C C 13 176.95 0.5 . 1 . . . . 26 GLN C . 6948 1 95 . 1 1 26 26 GLN CA C 13 55.31 0.5 . 1 . . . . 26 GLN CA . 6948 1 96 . 1 1 26 26 GLN CB C 13 28.08 0.5 . 1 . . . . 26 GLN CB . 6948 1 97 . 1 1 26 26 GLN N N 15 113.71 0.1 . 1 . . . . 26 GLN N . 6948 1 98 . 1 1 27 27 GLU H H 1 7.66 0.05 . 1 . . . . 27 GLU H . 6948 1 99 . 1 1 27 27 GLU N N 15 123.26 0.1 . 1 . . . . 27 GLU N . 6948 1 100 . 1 1 28 28 PRO C C 13 177.62 0.5 . 1 . . . . 28 PRO C . 6948 1 101 . 1 1 28 28 PRO CA C 13 64.24 0.5 . 1 . . . . 28 PRO CA . 6948 1 102 . 1 1 28 28 PRO CB C 13 31.21 0.5 . 1 . . . . 28 PRO CB . 6948 1 103 . 1 1 29 29 ASP H H 1 8.50 0.05 . 1 . . . . 29 ASP H . 6948 1 104 . 1 1 29 29 ASP C C 13 176.24 0.5 . 1 . . . . 29 ASP C . 6948 1 105 . 1 1 29 29 ASP CA C 13 54.38 0.5 . 1 . . . . 29 ASP CA . 6948 1 106 . 1 1 29 29 ASP CB C 13 39.47 0.5 . 1 . . . . 29 ASP CB . 6948 1 107 . 1 1 29 29 ASP N N 15 114.36 0.1 . 1 . . . . 29 ASP N . 6948 1 108 . 1 1 30 30 ASN H H 1 7.85 0.05 . 1 . . . . 30 ASN H . 6948 1 109 . 1 1 30 30 ASN C C 13 173.28 0.5 . 1 . . . . 30 ASN C . 6948 1 110 . 1 1 30 30 ASN CA C 13 51.70 0.5 . 1 . . . . 30 ASN CA . 6948 1 111 . 1 1 30 30 ASN CB C 13 38.04 0.5 . 1 . . . . 30 ASN CB . 6948 1 112 . 1 1 30 30 ASN N N 15 117.73 0.1 . 1 . . . . 30 ASN N . 6948 1 113 . 1 1 31 31 HIS H H 1 7.50 0.05 . 1 . . . . 31 HIS H . 6948 1 114 . 1 1 31 31 HIS C C 13 174.92 0.5 . 1 . . . . 31 HIS C . 6948 1 115 . 1 1 31 31 HIS CA C 13 56.43 0.5 . 1 . . . . 31 HIS CA . 6948 1 116 . 1 1 31 31 HIS CB C 13 29.48 0.5 . 1 . . . . 31 HIS CB . 6948 1 117 . 1 1 31 31 HIS N N 15 116.70 0.1 . 1 . . . . 31 HIS N . 6948 1 118 . 1 1 32 32 HIS H H 1 7.81 0.05 . 1 . . . . 32 HIS H . 6948 1 119 . 1 1 32 32 HIS C C 13 175.04 0.5 . 1 . . . . 32 HIS C . 6948 1 120 . 1 1 32 32 HIS CA C 13 54.78 0.5 . 1 . . . . 32 HIS CA . 6948 1 121 . 1 1 32 32 HIS CB C 13 30.23 0.5 . 1 . . . . 32 HIS CB . 6948 1 122 . 1 1 32 32 HIS N N 15 116.66 0.1 . 1 . . . . 32 HIS N . 6948 1 123 . 1 1 33 33 VAL H H 1 8.78 0.05 . 1 . . . . 33 VAL H . 6948 1 124 . 1 1 33 33 VAL C C 13 174.73 0.5 . 1 . . . . 33 VAL C . 6948 1 125 . 1 1 33 33 VAL CA C 13 59.08 0.5 . 1 . . . . 33 VAL CA . 6948 1 126 . 1 1 33 33 VAL CB C 13 34.65 0.5 . 1 . . . . 33 VAL CB . 6948 1 127 . 1 1 33 33 VAL N N 15 118.40 0.1 . 1 . . . . 33 VAL N . 6948 1 128 . 1 1 34 34 SER H H 1 9.19 0.05 . 1 . . . . 34 SER H . 6948 1 129 . 1 1 34 34 SER C C 13 175.03 0.5 . 1 . . . . 34 SER C . 6948 1 130 . 1 1 34 34 SER CA C 13 55.90 0.5 . 1 . . . . 34 SER CA . 6948 1 131 . 1 1 34 34 SER CB C 13 65.20 0.5 . 1 . . . . 34 SER CB . 6948 1 132 . 1 1 34 34 SER N N 15 121.22 0.1 . 1 . . . . 34 SER N . 6948 1 133 . 1 1 35 35 ALA H H 1 9.69 0.05 . 1 . . . . 35 ALA H . 6948 1 134 . 1 1 35 35 ALA C C 13 179.13 0.5 . 1 . . . . 35 ALA C . 6948 1 135 . 1 1 35 35 ALA CA C 13 54.70 0.5 . 1 . . . . 35 ALA CA . 6948 1 136 . 1 1 35 35 ALA CB C 13 16.97 0.5 . 1 . . . . 35 ALA CB . 6948 1 137 . 1 1 35 35 ALA N N 15 123.66 0.1 . 1 . . . . 35 ALA N . 6948 1 138 . 1 1 36 36 GLU H H 1 8.81 0.05 . 1 . . . . 36 GLU H . 6948 1 139 . 1 1 36 36 GLU C C 13 179.17 0.5 . 1 . . . . 36 GLU C . 6948 1 140 . 1 1 36 36 GLU CA C 13 60.60 0.5 . 1 . . . . 36 GLU CA . 6948 1 141 . 1 1 36 36 GLU CB C 13 28.00 0.5 . 1 . . . . 36 GLU CB . 6948 1 142 . 1 1 36 36 GLU N N 15 115.59 0.1 . 1 . . . . 36 GLU N . 6948 1 143 . 1 1 37 37 ASP H H 1 8.07 0.05 . 1 . . . . 37 ASP H . 6948 1 144 . 1 1 37 37 ASP C C 13 179.13 0.5 . 1 . . . . 37 ASP C . 6948 1 145 . 1 1 37 37 ASP CA C 13 56.43 0.5 . 1 . . . . 37 ASP CA . 6948 1 146 . 1 1 37 37 ASP CB C 13 39.39 0.5 . 1 . . . . 37 ASP CB . 6948 1 147 . 1 1 37 37 ASP N N 15 120.81 0.1 . 1 . . . . 37 ASP N . 6948 1 148 . 1 1 38 38 LEU H H 1 8.17 0.05 . 1 . . . . 38 LEU H . 6948 1 149 . 1 1 38 38 LEU C C 13 178.26 0.5 . 1 . . . . 38 LEU C . 6948 1 150 . 1 1 38 38 LEU CA C 13 58.30 0.5 . 1 . . . . 38 LEU CA . 6948 1 151 . 1 1 38 38 LEU CB C 13 41.30 0.5 . 1 . . . . 38 LEU CB . 6948 1 152 . 1 1 38 38 LEU N N 15 124.08 0.1 . 1 . . . . 38 LEU N . 6948 1 153 . 1 1 39 39 TYR H H 1 8.62 0.05 . 1 . . . . 39 TYR H . 6948 1 154 . 1 1 39 39 TYR C C 13 175.97 0.5 . 1 . . . . 39 TYR C . 6948 1 155 . 1 1 39 39 TYR CA C 13 60.23 0.5 . 1 . . . . 39 TYR CA . 6948 1 156 . 1 1 39 39 TYR CB C 13 38.56 0.5 . 1 . . . . 39 TYR CB . 6948 1 157 . 1 1 39 39 TYR N N 15 119.08 0.1 . 1 . . . . 39 TYR N . 6948 1 158 . 1 1 40 40 LYS H H 1 7.89 0.05 . 1 . . . . 40 LYS H . 6948 1 159 . 1 1 40 40 LYS C C 13 178.60 0.5 . 1 . . . . 40 LYS C . 6948 1 160 . 1 1 40 40 LYS CA C 13 58.73 0.5 . 1 . . . . 40 LYS CA . 6948 1 161 . 1 1 40 40 LYS CB C 13 31.53 0.5 . 1 . . . . 40 LYS CB . 6948 1 162 . 1 1 40 40 LYS N N 15 117.55 0.1 . 1 . . . . 40 LYS N . 6948 1 163 . 1 1 41 41 ARG H H 1 7.66 0.05 . 1 . . . . 41 ARG H . 6948 1 164 . 1 1 41 41 ARG C C 13 178.38 0.5 . 1 . . . . 41 ARG C . 6948 1 165 . 1 1 41 41 ARG CA C 13 57.26 0.5 . 1 . . . . 41 ARG CA . 6948 1 166 . 1 1 41 41 ARG CB C 13 27.84 0.5 . 1 . . . . 41 ARG CB . 6948 1 167 . 1 1 41 41 ARG N N 15 118.88 0.1 . 1 . . . . 41 ARG N . 6948 1 168 . 1 1 42 42 LEU H H 1 8.06 0.05 . 1 . . . . 42 LEU H . 6948 1 169 . 1 1 42 42 LEU C C 13 179.43 0.5 . 1 . . . . 42 LEU C . 6948 1 170 . 1 1 42 42 LEU CA C 13 57.22 0.5 . 1 . . . . 42 LEU CA . 6948 1 171 . 1 1 42 42 LEU CB C 13 40.47 0.5 . 1 . . . . 42 LEU CB . 6948 1 172 . 1 1 42 42 LEU N N 15 119.40 0.1 . 1 . . . . 42 LEU N . 6948 1 173 . 1 1 43 43 ILE H H 1 8.06 0.05 . 1 . . . . 43 ILE H . 6948 1 174 . 1 1 43 43 ILE C C 13 181.64 0.5 . 1 . . . . 43 ILE C . 6948 1 175 . 1 1 43 43 ILE CA C 13 62.63 0.5 . 1 . . . . 43 ILE CA . 6948 1 176 . 1 1 43 43 ILE CB C 13 35.49 0.5 . 1 . . . . 43 ILE CB . 6948 1 177 . 1 1 43 43 ILE N N 15 119.57 0.1 . 1 . . . . 43 ILE N . 6948 1 178 . 1 1 44 44 ASP H H 1 8.22 0.05 . 1 . . . . 44 ASP H . 6948 1 179 . 1 1 44 44 ASP C C 13 178.31 0.5 . 1 . . . . 44 ASP C . 6948 1 180 . 1 1 44 44 ASP CA C 13 56.40 0.5 . 1 . . . . 44 ASP CA . 6948 1 181 . 1 1 44 44 ASP CB C 13 39.58 0.5 . 1 . . . . 44 ASP CB . 6948 1 182 . 1 1 44 44 ASP N N 15 123.86 0.1 . 1 . . . . 44 ASP N . 6948 1 183 . 1 1 45 45 MET H H 1 7.81 0.05 . 1 . . . . 45 MET H . 6948 1 184 . 1 1 45 45 MET C C 13 176.44 0.5 . 1 . . . . 45 MET C . 6948 1 185 . 1 1 45 45 MET CA C 13 55.79 0.5 . 1 . . . . 45 MET CA . 6948 1 186 . 1 1 45 45 MET CB C 13 33.70 0.5 . 1 . . . . 45 MET CB . 6948 1 187 . 1 1 45 45 MET N N 15 116.46 0.1 . 1 . . . . 45 MET N . 6948 1 188 . 1 1 46 46 GLY H H 1 8.06 0.05 . 1 . . . . 46 GLY H . 6948 1 189 . 1 1 46 46 GLY C C 13 174.98 0.5 . 1 . . . . 46 GLY C . 6948 1 190 . 1 1 46 46 GLY CA C 13 44.61 0.5 . 1 . . . . 46 GLY CA . 6948 1 191 . 1 1 46 46 GLY N N 15 107.76 0.1 . 1 . . . . 46 GLY N . 6948 1 192 . 1 1 47 47 GLU H H 1 7.90 0.05 . 1 . . . . 47 GLU H . 6948 1 193 . 1 1 47 47 GLU C C 13 175.97 0.5 . 1 . . . . 47 GLU C . 6948 1 194 . 1 1 47 47 GLU CA C 13 54.00 0.5 . 1 . . . . 47 GLU CA . 6948 1 195 . 1 1 47 47 GLU CB C 13 29.23 0.5 . 1 . . . . 47 GLU CB . 6948 1 196 . 1 1 47 47 GLU N N 15 118.44 0.1 . 1 . . . . 47 GLU N . 6948 1 197 . 1 1 48 48 GLU H H 1 8.85 0.05 . 1 . . . . 48 GLU H . 6948 1 198 . 1 1 48 48 GLU C C 13 175.10 0.5 . 1 . . . . 48 GLU C . 6948 1 199 . 1 1 48 48 GLU CA C 13 54.38 0.5 . 1 . . . . 48 GLU CA . 6948 1 200 . 1 1 48 48 GLU CB C 13 28.57 0.5 . 1 . . . . 48 GLU CB . 6948 1 201 . 1 1 48 48 GLU N N 15 122.77 0.1 . 1 . . . . 48 GLU N . 6948 1 202 . 1 1 49 49 ILE H H 1 7.51 0.05 . 1 . . . . 49 ILE H . 6948 1 203 . 1 1 49 49 ILE C C 13 174.79 0.5 . 1 . . . . 49 ILE C . 6948 1 204 . 1 1 49 49 ILE CA C 13 59.70 0.5 . 1 . . . . 49 ILE CA . 6948 1 205 . 1 1 49 49 ILE CB C 13 39.76 0.5 . 1 . . . . 49 ILE CB . 6948 1 206 . 1 1 49 49 ILE N N 15 123.79 0.1 . 1 . . . . 49 ILE N . 6948 1 207 . 1 1 50 50 GLY H H 1 8.47 0.05 . 1 . . . . 50 GLY H . 6948 1 208 . 1 1 50 50 GLY C C 13 174.50 0.5 . 1 . . . . 50 GLY C . 6948 1 209 . 1 1 50 50 GLY CA C 13 44.24 0.5 . 1 . . . . 50 GLY CA . 6948 1 210 . 1 1 50 50 GLY N N 15 112.15 0.1 . 1 . . . . 50 GLY N . 6948 1 211 . 1 1 51 51 LEU H H 1 8.31 0.05 . 1 . . . . 51 LEU H . 6948 1 212 . 1 1 51 51 LEU C C 13 178.13 0.5 . 1 . . . . 51 LEU C . 6948 1 213 . 1 1 51 51 LEU CA C 13 57.48 0.5 . 1 . . . . 51 LEU CA . 6948 1 214 . 1 1 51 51 LEU CB C 13 40.25 0.5 . 1 . . . . 51 LEU CB . 6948 1 215 . 1 1 51 51 LEU N N 15 124.74 0.1 . 1 . . . . 51 LEU N . 6948 1 216 . 1 1 52 52 ALA H H 1 8.63 0.05 . 1 . . . . 52 ALA H . 6948 1 217 . 1 1 52 52 ALA C C 13 181.25 0.5 . 1 . . . . 52 ALA C . 6948 1 218 . 1 1 52 52 ALA CA C 13 54.59 0.5 . 1 . . . . 52 ALA CA . 6948 1 219 . 1 1 52 52 ALA CB C 13 16.99 0.5 . 1 . . . . 52 ALA CB . 6948 1 220 . 1 1 52 52 ALA N N 15 118.58 0.1 . 1 . . . . 52 ALA N . 6948 1 221 . 1 1 53 53 THR H H 1 7.36 0.05 . 1 . . . . 53 THR H . 6948 1 222 . 1 1 53 53 THR C C 13 174.86 0.5 . 1 . . . . 53 THR C . 6948 1 223 . 1 1 53 53 THR CA C 13 65.67 0.5 . 1 . . . . 53 THR CA . 6948 1 224 . 1 1 53 53 THR CB C 13 67.17 0.5 . 1 . . . . 53 THR CB . 6948 1 225 . 1 1 53 53 THR N N 15 116.32 0.1 . 1 . . . . 53 THR N . 6948 1 226 . 1 1 54 54 VAL H H 1 7.76 0.05 . 1 . . . . 54 VAL H . 6948 1 227 . 1 1 54 54 VAL C C 13 177.55 0.5 . 1 . . . . 54 VAL C . 6948 1 228 . 1 1 54 54 VAL CA C 13 66.76 0.5 . 1 . . . . 54 VAL CA . 6948 1 229 . 1 1 54 54 VAL CB C 13 30.13 0.5 . 1 . . . . 54 VAL CB . 6948 1 230 . 1 1 54 54 VAL N N 15 121.97 0.1 . 1 . . . . 54 VAL N . 6948 1 231 . 1 1 55 55 TYR H H 1 8.13 0.05 . 1 . . . . 55 TYR H . 6948 1 232 . 1 1 55 55 TYR C C 13 177.96 0.5 . 1 . . . . 55 TYR C . 6948 1 233 . 1 1 55 55 TYR CA C 13 62.39 0.5 . 1 . . . . 55 TYR CA . 6948 1 234 . 1 1 55 55 TYR CB C 13 37.82 0.5 . 1 . . . . 55 TYR CB . 6948 1 235 . 1 1 55 55 TYR N N 15 115.56 0.1 . 1 . . . . 55 TYR N . 6948 1 236 . 1 1 56 56 ARG H H 1 7.82 0.05 . 1 . . . . 56 ARG H . 6948 1 237 . 1 1 56 56 ARG C C 13 179.13 0.5 . 1 . . . . 56 ARG C . 6948 1 238 . 1 1 56 56 ARG CA C 13 59.11 0.5 . 1 . . . . 56 ARG CA . 6948 1 239 . 1 1 56 56 ARG CB C 13 29.25 0.5 . 1 . . . . 56 ARG CB . 6948 1 240 . 1 1 56 56 ARG N N 15 118.95 0.1 . 1 . . . . 56 ARG N . 6948 1 241 . 1 1 57 57 VAL H H 1 8.54 0.05 . 1 . . . . 57 VAL H . 6948 1 242 . 1 1 57 57 VAL C C 13 177.96 0.5 . 1 . . . . 57 VAL C . 6948 1 243 . 1 1 57 57 VAL CA C 13 65.00 0.5 . 1 . . . . 57 VAL CA . 6948 1 244 . 1 1 57 57 VAL N N 15 119.49 0.1 . 1 . . . . 57 VAL N . 6948 1 245 . 1 1 58 58 LEU H H 1 8.09 0.05 . 1 . . . . 58 LEU H . 6948 1 246 . 1 1 58 58 LEU C C 13 178.90 0.5 . 1 . . . . 58 LEU C . 6948 1 247 . 1 1 58 58 LEU CA C 13 57.43 0.5 . 1 . . . . 58 LEU CA . 6948 1 248 . 1 1 58 58 LEU CB C 13 39.39 0.5 . 1 . . . . 58 LEU CB . 6948 1 249 . 1 1 58 58 LEU N N 15 118.44 0.1 . 1 . . . . 58 LEU N . 6948 1 250 . 1 1 59 59 ASN H H 1 8.18 0.05 . 1 . . . . 59 ASN H . 6948 1 251 . 1 1 59 59 ASN C C 13 178.20 0.5 . 1 . . . . 59 ASN C . 6948 1 252 . 1 1 59 59 ASN CA C 13 55.85 0.5 . 1 . . . . 59 ASN CA . 6948 1 253 . 1 1 59 59 ASN CB C 13 37.28 0.5 . 1 . . . . 59 ASN CB . 6948 1 254 . 1 1 59 59 ASN N N 15 117.29 0.1 . 1 . . . . 59 ASN N . 6948 1 255 . 1 1 60 60 GLN H H 1 8.06 0.05 . 1 . . . . 60 GLN H . 6948 1 256 . 1 1 60 60 GLN C C 13 180.24 0.5 . 1 . . . . 60 GLN C . 6948 1 257 . 1 1 60 60 GLN CA C 13 58.02 0.5 . 1 . . . . 60 GLN CA . 6948 1 258 . 1 1 60 60 GLN CB C 13 27.09 0.5 . 1 . . . . 60 GLN CB . 6948 1 259 . 1 1 60 60 GLN N N 15 120.35 0.1 . 1 . . . . 60 GLN N . 6948 1 260 . 1 1 61 61 PHE H H 1 9.20 0.05 . 1 . . . . 61 PHE H . 6948 1 261 . 1 1 61 61 PHE C C 13 178.09 0.5 . 1 . . . . 61 PHE C . 6948 1 262 . 1 1 61 61 PHE CA C 13 56.34 0.5 . 1 . . . . 61 PHE CA . 6948 1 263 . 1 1 61 61 PHE CB C 13 36.29 0.5 . 1 . . . . 61 PHE CB . 6948 1 264 . 1 1 61 61 PHE N N 15 119.78 0.1 . 1 . . . . 61 PHE N . 6948 1 265 . 1 1 62 62 ASP H H 1 8.63 0.05 . 1 . . . . 62 ASP H . 6948 1 266 . 1 1 62 62 ASP C C 13 179.65 0.5 . 1 . . . . 62 ASP C . 6948 1 267 . 1 1 62 62 ASP CA C 13 55.74 0.5 . 1 . . . . 62 ASP CA . 6948 1 268 . 1 1 62 62 ASP N N 15 125.27 0.1 . 1 . . . . 62 ASP N . 6948 1 269 . 1 1 63 63 ASP H H 1 8.07 0.05 . 1 . . . . 63 ASP H . 6948 1 270 . 1 1 63 63 ASP C C 13 178.01 0.5 . 1 . . . . 63 ASP C . 6948 1 271 . 1 1 63 63 ASP CA C 13 56.85 0.5 . 1 . . . . 63 ASP CA . 6948 1 272 . 1 1 63 63 ASP CB C 13 39.95 0.5 . 1 . . . . 63 ASP CB . 6948 1 273 . 1 1 63 63 ASP N N 15 120.72 0.1 . 1 . . . . 63 ASP N . 6948 1 274 . 1 1 64 64 ALA H H 1 7.94 0.05 . 1 . . . . 64 ALA H . 6948 1 275 . 1 1 64 64 ALA C C 13 177.61 0.5 . 1 . . . . 64 ALA C . 6948 1 276 . 1 1 64 64 ALA CA C 13 51.46 0.5 . 1 . . . . 64 ALA CA . 6948 1 277 . 1 1 64 64 ALA CB C 13 19.31 0.5 . 1 . . . . 64 ALA CB . 6948 1 278 . 1 1 64 64 ALA N N 15 116.80 0.1 . 1 . . . . 64 ALA N . 6948 1 279 . 1 1 65 65 GLY H H 1 8.04 0.05 . 1 . . . . 65 GLY H . 6948 1 280 . 1 1 65 65 GLY C C 13 174.92 0.5 . 1 . . . . 65 GLY C . 6948 1 281 . 1 1 65 65 GLY CA C 13 45.03 0.5 . 1 . . . . 65 GLY CA . 6948 1 282 . 1 1 65 65 GLY N N 15 106.92 0.1 . 1 . . . . 65 GLY N . 6948 1 283 . 1 1 66 66 ILE H H 1 8.37 0.05 . 1 . . . . 66 ILE H . 6948 1 284 . 1 1 66 66 ILE C C 13 176.43 0.5 . 1 . . . . 66 ILE C . 6948 1 285 . 1 1 66 66 ILE CA C 13 62.37 0.5 . 1 . . . . 66 ILE CA . 6948 1 286 . 1 1 66 66 ILE CB C 13 38.62 0.5 . 1 . . . . 66 ILE CB . 6948 1 287 . 1 1 66 66 ILE N N 15 119.79 0.1 . 1 . . . . 66 ILE N . 6948 1 288 . 1 1 67 67 VAL H H 1 7.05 0.05 . 1 . . . . 67 VAL H . 6948 1 289 . 1 1 67 67 VAL C C 13 174.33 0.5 . 1 . . . . 67 VAL C . 6948 1 290 . 1 1 67 67 VAL CA C 13 56.97 0.5 . 1 . . . . 67 VAL CA . 6948 1 291 . 1 1 67 67 VAL CB C 13 34.54 0.5 . 1 . . . . 67 VAL CB . 6948 1 292 . 1 1 67 67 VAL N N 15 107.67 0.1 . 1 . . . . 67 VAL N . 6948 1 293 . 1 1 68 68 THR H H 1 9.10 0.05 . 1 . . . . 68 THR H . 6948 1 294 . 1 1 68 68 THR C C 13 172.45 0.5 . 1 . . . . 68 THR C . 6948 1 295 . 1 1 68 68 THR CA C 13 60.41 0.5 . 1 . . . . 68 THR CA . 6948 1 296 . 1 1 68 68 THR CB C 13 70.43 0.5 . 1 . . . . 68 THR CB . 6948 1 297 . 1 1 68 68 THR N N 15 115.45 0.1 . 1 . . . . 68 THR N . 6948 1 298 . 1 1 69 69 ARG H H 1 8.76 0.05 . 1 . . . . 69 ARG H . 6948 1 299 . 1 1 69 69 ARG C C 13 174.51 0.5 . 1 . . . . 69 ARG C . 6948 1 300 . 1 1 69 69 ARG CA C 13 53.84 0.5 . 1 . . . . 69 ARG CA . 6948 1 301 . 1 1 69 69 ARG CB C 13 32.11 0.5 . 1 . . . . 69 ARG CB . 6948 1 302 . 1 1 69 69 ARG N N 15 127.60 0.1 . 1 . . . . 69 ARG N . 6948 1 303 . 1 1 70 70 HIS H H 1 8.92 0.05 . 1 . . . . 70 HIS H . 6948 1 304 . 1 1 70 70 HIS C C 13 173.86 0.5 . 1 . . . . 70 HIS C . 6948 1 305 . 1 1 70 70 HIS CA C 13 53.89 0.5 . 1 . . . . 70 HIS CA . 6948 1 306 . 1 1 70 70 HIS CB C 13 31.51 0.5 . 1 . . . . 70 HIS CB . 6948 1 307 . 1 1 70 70 HIS N N 15 126.27 0.1 . 1 . . . . 70 HIS N . 6948 1 308 . 1 1 71 71 ASN H H 1 8.56 0.05 . 1 . . . . 71 ASN H . 6948 1 309 . 1 1 71 71 ASN C C 13 174.38 0.5 . 1 . . . . 71 ASN C . 6948 1 310 . 1 1 71 71 ASN CA C 13 51.68 0.5 . 1 . . . . 71 ASN CA . 6948 1 311 . 1 1 71 71 ASN CB C 13 39.44 0.5 . 1 . . . . 71 ASN CB . 6948 1 312 . 1 1 71 71 ASN N N 15 121.03 0.1 . 1 . . . . 71 ASN N . 6948 1 313 . 1 1 72 72 PHE H H 1 8.63 0.05 . 1 . . . . 72 PHE H . 6948 1 314 . 1 1 72 72 PHE C C 13 175.62 0.5 . 1 . . . . 72 PHE C . 6948 1 315 . 1 1 72 72 PHE CA C 13 55.55 0.5 . 1 . . . . 72 PHE CA . 6948 1 316 . 1 1 72 72 PHE CB C 13 40.17 0.5 . 1 . . . . 72 PHE CB . 6948 1 317 . 1 1 72 72 PHE N N 15 121.98 0.1 . 1 . . . . 72 PHE N . 6948 1 318 . 1 1 73 73 GLU H H 1 8.64 0.05 . 1 . . . . 73 GLU H . 6948 1 319 . 1 1 73 73 GLU C C 13 175.97 0.5 . 1 . . . . 73 GLU C . 6948 1 320 . 1 1 73 73 GLU CA C 13 55.53 0.5 . 1 . . . . 73 GLU CA . 6948 1 321 . 1 1 73 73 GLU CB C 13 28.54 0.5 . 1 . . . . 73 GLU CB . 6948 1 322 . 1 1 73 73 GLU N N 15 121.76 0.1 . 1 . . . . 73 GLU N . 6948 1 323 . 1 1 75 75 GLY H H 1 8.20 0.05 . 1 . . . . 75 GLY H . 6948 1 324 . 1 1 75 75 GLY C C 13 174.27 0.5 . 1 . . . . 75 GLY C . 6948 1 325 . 1 1 75 75 GLY CA C 13 44.71 0.5 . 1 . . . . 75 GLY CA . 6948 1 326 . 1 1 75 75 GLY N N 15 107.76 0.1 . 1 . . . . 75 GLY N . 6948 1 327 . 1 1 76 76 LYS H H 1 7.54 0.05 . 1 . . . . 76 LYS H . 6948 1 328 . 1 1 76 76 LYS C C 13 176.02 0.5 . 1 . . . . 76 LYS C . 6948 1 329 . 1 1 76 76 LYS CA C 13 55.06 0.5 . 1 . . . . 76 LYS CA . 6948 1 330 . 1 1 76 76 LYS CB C 13 32.82 0.5 . 1 . . . . 76 LYS CB . 6948 1 331 . 1 1 76 76 LYS N N 15 120.73 0.1 . 1 . . . . 76 LYS N . 6948 1 332 . 1 1 77 77 SER H H 1 8.53 0.05 . 1 . . . . 77 SER H . 6948 1 333 . 1 1 77 77 SER C C 13 173.79 0.5 . 1 . . . . 77 SER C . 6948 1 334 . 1 1 77 77 SER CA C 13 57.42 0.5 . 1 . . . . 77 SER CA . 6948 1 335 . 1 1 77 77 SER CB C 13 64.41 0.5 . 1 . . . . 77 SER CB . 6948 1 336 . 1 1 77 77 SER N N 15 117.92 0.1 . 1 . . . . 77 SER N . 6948 1 337 . 1 1 78 78 VAL H H 1 8.55 0.05 . 1 . . . . 78 VAL H . 6948 1 338 . 1 1 78 78 VAL C C 13 173.37 0.5 . 1 . . . . 78 VAL C . 6948 1 339 . 1 1 78 78 VAL CA C 13 59.16 0.5 . 1 . . . . 78 VAL CA . 6948 1 340 . 1 1 78 78 VAL CB C 13 34.75 0.5 . 1 . . . . 78 VAL CB . 6948 1 341 . 1 1 78 78 VAL N N 15 117.74 0.1 . 1 . . . . 78 VAL N . 6948 1 342 . 1 1 79 79 PHE H H 1 8.97 0.05 . 1 . . . . 79 PHE H . 6948 1 343 . 1 1 79 79 PHE C C 13 174.32 0.5 . 1 . . . . 79 PHE C . 6948 1 344 . 1 1 79 79 PHE CA C 13 56.56 0.5 . 1 . . . . 79 PHE CA . 6948 1 345 . 1 1 79 79 PHE CB C 13 41.36 0.5 . 1 . . . . 79 PHE CB . 6948 1 346 . 1 1 79 79 PHE N N 15 120.23 0.1 . 1 . . . . 79 PHE N . 6948 1 347 . 1 1 80 80 GLU H H 1 8.66 0.05 . 1 . . . . 80 GLU H . 6948 1 348 . 1 1 80 80 GLU C C 13 175.80 0.5 . 1 . . . . 80 GLU C . 6948 1 349 . 1 1 80 80 GLU CA C 13 52.64 0.5 . 1 . . . . 80 GLU CA . 6948 1 350 . 1 1 80 80 GLU CB C 13 33.74 0.5 . 1 . . . . 80 GLU CB . 6948 1 351 . 1 1 80 80 GLU N N 15 119.88 0.1 . 1 . . . . 80 GLU N . 6948 1 352 . 1 1 81 81 LEU H H 1 9.13 0.05 . 1 . . . . 81 LEU H . 6948 1 353 . 1 1 81 81 LEU C C 13 177.24 0.5 . 1 . . . . 81 LEU C . 6948 1 354 . 1 1 81 81 LEU CA C 13 55.98 0.5 . 1 . . . . 81 LEU CA . 6948 1 355 . 1 1 81 81 LEU N N 15 127.20 0.1 . 1 . . . . 81 LEU N . 6948 1 356 . 1 1 82 82 THR H H 1 8.34 0.05 . 1 . . . . 82 THR H . 6948 1 357 . 1 1 82 82 THR C C 13 175.14 0.5 . 1 . . . . 82 THR C . 6948 1 358 . 1 1 82 82 THR CA C 13 61.89 0.5 . 1 . . . . 82 THR CA . 6948 1 359 . 1 1 82 82 THR CB C 13 68.88 0.5 . 1 . . . . 82 THR CB . 6948 1 360 . 1 1 82 82 THR N N 15 120.44 0.1 . 1 . . . . 82 THR N . 6948 1 361 . 1 1 83 83 GLN H H 1 8.51 0.05 . 1 . . . . 83 GLN H . 6948 1 362 . 1 1 83 83 GLN N N 15 122.60 0.1 . 1 . . . . 83 GLN N . 6948 1 363 . 1 1 84 84 GLN H H 1 8.44 0.05 . 1 . . . . 84 GLN H . 6948 1 364 . 1 1 84 84 GLN C C 13 175.72 0.5 . 1 . . . . 84 GLN C . 6948 1 365 . 1 1 84 84 GLN CA C 13 55.48 0.5 . 1 . . . . 84 GLN CA . 6948 1 366 . 1 1 84 84 GLN N N 15 120.33 0.1 . 1 . . . . 84 GLN N . 6948 1 367 . 1 1 98 98 VAL H H 1 8.18 0.05 . 1 . . . . 98 VAL H . 6948 1 368 . 1 1 98 98 VAL C C 13 175.96 0.5 . 1 . . . . 98 VAL C . 6948 1 369 . 1 1 98 98 VAL CA C 13 61.66 0.5 . 1 . . . . 98 VAL CA . 6948 1 370 . 1 1 98 98 VAL CB C 13 31.86 0.5 . 1 . . . . 98 VAL CB . 6948 1 371 . 1 1 98 98 VAL N N 15 121.93 0.1 . 1 . . . . 98 VAL N . 6948 1 372 . 1 1 99 99 ILE H H 1 8.20 0.05 . 1 . . . . 99 ILE H . 6948 1 373 . 1 1 99 99 ILE C C 13 175.73 0.5 . 1 . . . . 99 ILE C . 6948 1 374 . 1 1 99 99 ILE CA C 13 60.04 0.5 . 1 . . . . 99 ILE CA . 6948 1 375 . 1 1 99 99 ILE CB C 13 37.90 0.5 . 1 . . . . 99 ILE CB . 6948 1 376 . 1 1 99 99 ILE N N 15 125.08 0.1 . 1 . . . . 99 ILE N . 6948 1 377 . 1 1 100 100 GLU H H 1 8.32 0.05 . 1 . . . . 100 GLU H . 6948 1 378 . 1 1 100 100 GLU C C 13 175.78 0.5 . 1 . . . . 100 GLU C . 6948 1 379 . 1 1 100 100 GLU CA C 13 55.38 0.5 . 1 . . . . 100 GLU CA . 6948 1 380 . 1 1 100 100 GLU CB C 13 30.02 0.5 . 1 . . . . 100 GLU CB . 6948 1 381 . 1 1 100 100 GLU N N 15 124.95 0.1 . 1 . . . . 100 GLU N . 6948 1 382 . 1 1 101 101 PHE H H 1 8.26 0.05 . 1 . . . . 101 PHE H . 6948 1 383 . 1 1 101 101 PHE C C 13 175.60 0.5 . 1 . . . . 101 PHE C . 6948 1 384 . 1 1 101 101 PHE CA C 13 56.76 0.5 . 1 . . . . 101 PHE CA . 6948 1 385 . 1 1 101 101 PHE CB C 13 39.04 0.5 . 1 . . . . 101 PHE CB . 6948 1 386 . 1 1 101 101 PHE N N 15 121.25 0.1 . 1 . . . . 101 PHE N . 6948 1 387 . 1 1 102 102 SER H H 1 8.31 0.05 . 1 . . . . 102 SER H . 6948 1 388 . 1 1 102 102 SER C C 13 174.21 0.5 . 1 . . . . 102 SER C . 6948 1 389 . 1 1 102 102 SER CA C 13 57.21 0.5 . 1 . . . . 102 SER CA . 6948 1 390 . 1 1 102 102 SER CB C 13 63.26 0.5 . 1 . . . . 102 SER CB . 6948 1 391 . 1 1 102 102 SER N N 15 117.29 0.1 . 1 . . . . 102 SER N . 6948 1 392 . 1 1 103 103 ASP H H 1 8.37 0.05 . 1 . . . . 103 ASP H . 6948 1 393 . 1 1 103 103 ASP C C 13 176.14 0.5 . 1 . . . . 103 ASP C . 6948 1 394 . 1 1 103 103 ASP CA C 13 53.94 0.5 . 1 . . . . 103 ASP CA . 6948 1 395 . 1 1 103 103 ASP CB C 13 40.45 0.5 . 1 . . . . 103 ASP CB . 6948 1 396 . 1 1 103 103 ASP N N 15 122.53 0.1 . 1 . . . . 103 ASP N . 6948 1 397 . 1 1 105 105 SER H H 1 8.21 0.05 . 1 . . . . 105 SER H . 6948 1 398 . 1 1 105 105 SER C C 13 175.45 0.5 . 1 . . . . 105 SER C . 6948 1 399 . 1 1 105 105 SER CA C 13 58.37 0.5 . 1 . . . . 105 SER CA . 6948 1 400 . 1 1 105 105 SER CB C 13 63.13 0.5 . 1 . . . . 105 SER CB . 6948 1 401 . 1 1 105 105 SER N N 15 115.99 0.1 . 1 . . . . 105 SER N . 6948 1 402 . 1 1 106 106 ILE H H 1 8.15 0.05 . 1 . . . . 106 ILE H . 6948 1 403 . 1 1 106 106 ILE C C 13 177.42 0.5 . 1 . . . . 106 ILE C . 6948 1 404 . 1 1 106 106 ILE CA C 13 62.26 0.5 . 1 . . . . 106 ILE CA . 6948 1 405 . 1 1 106 106 ILE CB C 13 37.31 0.5 . 1 . . . . 106 ILE CB . 6948 1 406 . 1 1 106 106 ILE N N 15 122.65 0.1 . 1 . . . . 106 ILE N . 6948 1 407 . 1 1 107 107 GLU H H 1 8.41 0.05 . 1 . . . . 107 GLU H . 6948 1 408 . 1 1 107 107 GLU C C 13 177.95 0.5 . 1 . . . . 107 GLU C . 6948 1 409 . 1 1 107 107 GLU CA C 13 57.95 0.5 . 1 . . . . 107 GLU CA . 6948 1 410 . 1 1 107 107 GLU CB C 13 28.64 0.5 . 1 . . . . 107 GLU CB . 6948 1 411 . 1 1 107 107 GLU N N 15 122.05 0.1 . 1 . . . . 107 GLU N . 6948 1 412 . 1 1 108 108 ALA H H 1 8.09 0.05 . 1 . . . . 108 ALA H . 6948 1 413 . 1 1 108 108 ALA C C 13 179.54 0.5 . 1 . . . . 108 ALA C . 6948 1 414 . 1 1 108 108 ALA CA C 13 53.52 0.5 . 1 . . . . 108 ALA CA . 6948 1 415 . 1 1 108 108 ALA CB C 13 17.84 0.5 . 1 . . . . 108 ALA CB . 6948 1 416 . 1 1 108 108 ALA N N 15 122.61 0.1 . 1 . . . . 108 ALA N . 6948 1 417 . 1 1 109 109 ARG H H 1 8.03 0.05 . 1 . . . . 109 ARG H . 6948 1 418 . 1 1 109 109 ARG N N 15 118.50 0.1 . 1 . . . . 109 ARG N . 6948 1 419 . 1 1 114 114 ALA H H 1 8.12 0.05 . 1 . . . . 114 ALA H . 6948 1 420 . 1 1 114 114 ALA C C 13 178.71 0.5 . 1 . . . . 114 ALA C . 6948 1 421 . 1 1 114 114 ALA CA C 13 52.93 0.5 . 1 . . . . 114 ALA CA . 6948 1 422 . 1 1 114 114 ALA CB C 13 17.77 0.5 . 1 . . . . 114 ALA CB . 6948 1 423 . 1 1 114 114 ALA N N 15 124.35 0.1 . 1 . . . . 114 ALA N . 6948 1 424 . 1 1 115 115 ALA H H 1 7.97 0.05 . 1 . . . . 115 ALA H . 6948 1 425 . 1 1 115 115 ALA C C 13 178.89 0.5 . 1 . . . . 115 ALA C . 6948 1 426 . 1 1 115 115 ALA CA C 13 52.62 0.5 . 1 . . . . 115 ALA CA . 6948 1 427 . 1 1 115 115 ALA CB C 13 18.13 0.5 . 1 . . . . 115 ALA CB . 6948 1 428 . 1 1 115 115 ALA N N 15 120.98 0.1 . 1 . . . . 115 ALA N . 6948 1 429 . 1 1 116 116 LYS H H 1 7.97 0.05 . 1 . . . . 116 LYS H . 6948 1 430 . 1 1 116 116 LYS C C 13 177.02 0.5 . 1 . . . . 116 LYS C . 6948 1 431 . 1 1 116 116 LYS CA C 13 56.31 0.5 . 1 . . . . 116 LYS CA . 6948 1 432 . 1 1 116 116 LYS CB C 13 31.99 0.5 . 1 . . . . 116 LYS CB . 6948 1 433 . 1 1 116 116 LYS N N 15 118.70 0.1 . 1 . . . . 116 LYS N . 6948 1 434 . 1 1 117 117 HIS H H 1 8.01 0.05 . 1 . . . . 117 HIS H . 6948 1 435 . 1 1 117 117 HIS C C 13 176.03 0.5 . 1 . . . . 117 HIS C . 6948 1 436 . 1 1 117 117 HIS CA C 13 55.89 0.5 . 1 . . . . 117 HIS CA . 6948 1 437 . 1 1 117 117 HIS CB C 13 30.11 0.5 . 1 . . . . 117 HIS CB . 6948 1 438 . 1 1 117 117 HIS N N 15 118.04 0.1 . 1 . . . . 117 HIS N . 6948 1 439 . 1 1 118 118 GLY H H 1 8.16 0.05 . 1 . . . . 118 GLY H . 6948 1 440 . 1 1 118 118 GLY C C 13 174.10 0.5 . 1 . . . . 118 GLY C . 6948 1 441 . 1 1 118 118 GLY CA C 13 44.97 0.5 . 1 . . . . 118 GLY CA . 6948 1 442 . 1 1 118 118 GLY N N 15 108.94 0.1 . 1 . . . . 118 GLY N . 6948 1 443 . 1 1 119 119 ILE H H 1 7.93 0.05 . 1 . . . . 119 ILE H . 6948 1 444 . 1 1 119 119 ILE C C 13 175.96 0.5 . 1 . . . . 119 ILE C . 6948 1 445 . 1 1 119 119 ILE CA C 13 60.19 0.5 . 1 . . . . 119 ILE CA . 6948 1 446 . 1 1 119 119 ILE CB C 13 38.18 0.5 . 1 . . . . 119 ILE CB . 6948 1 447 . 1 1 119 119 ILE N N 15 119.67 0.1 . 1 . . . . 119 ILE N . 6948 1 448 . 1 1 120 120 ARG H H 1 8.38 0.05 . 1 . . . . 120 ARG H . 6948 1 449 . 1 1 120 120 ARG C C 13 176.03 0.5 . 1 . . . . 120 ARG C . 6948 1 450 . 1 1 120 120 ARG CA C 13 55.01 0.5 . 1 . . . . 120 ARG CA . 6948 1 451 . 1 1 120 120 ARG CB C 13 30.14 0.5 . 1 . . . . 120 ARG CB . 6948 1 452 . 1 1 120 120 ARG N N 15 124.72 0.1 . 1 . . . . 120 ARG N . 6948 1 453 . 1 1 121 121 LEU H H 1 8.34 0.05 . 1 . . . . 121 LEU H . 6948 1 454 . 1 1 121 121 LEU C C 13 177.44 0.5 . 1 . . . . 121 LEU C . 6948 1 455 . 1 1 121 121 LEU CA C 13 54.35 0.5 . 1 . . . . 121 LEU CA . 6948 1 456 . 1 1 121 121 LEU CB C 13 41.60 0.5 . 1 . . . . 121 LEU CB . 6948 1 457 . 1 1 121 121 LEU N N 15 123.81 0.1 . 1 . . . . 121 LEU N . 6948 1 458 . 1 1 126 126 LEU H H 1 8.15 0.05 . 1 . . . . 126 LEU H . 6948 1 459 . 1 1 126 126 LEU C C 13 177.19 0.5 . 1 . . . . 126 LEU C . 6948 1 460 . 1 1 126 126 LEU CA C 13 55.02 0.5 . 1 . . . . 126 LEU CA . 6948 1 461 . 1 1 126 126 LEU CB C 13 41.53 0.5 . 1 . . . . 126 LEU CB . 6948 1 462 . 1 1 126 126 LEU N N 15 122.88 0.1 . 1 . . . . 126 LEU N . 6948 1 463 . 1 1 127 127 TYR H H 1 7.97 0.05 . 1 . . . . 127 TYR H . 6948 1 464 . 1 1 127 127 TYR C C 13 175.91 0.5 . 1 . . . . 127 TYR C . 6948 1 465 . 1 1 127 127 TYR CA C 13 57.12 0.5 . 1 . . . . 127 TYR CA . 6948 1 466 . 1 1 127 127 TYR CB C 13 37.76 0.5 . 1 . . . . 127 TYR CB . 6948 1 467 . 1 1 127 127 TYR N N 15 119.29 0.1 . 1 . . . . 127 TYR N . 6948 1 468 . 1 1 128 128 LEU H H 1 7.91 0.05 . 1 . . . . 128 LEU H . 6948 1 469 . 1 1 128 128 LEU N N 15 122.17 0.1 . 1 . . . . 128 LEU N . 6948 1 470 . 1 1 129 129 TYR H H 1 7.91 0.05 . 1 . . . . 129 TYR H . 6948 1 471 . 1 1 129 129 TYR C C 13 176.44 0.5 . 1 . . . . 129 TYR C . 6948 1 472 . 1 1 129 129 TYR CA C 13 57.05 0.5 . 1 . . . . 129 TYR CA . 6948 1 473 . 1 1 129 129 TYR CB C 13 37.78 0.5 . 1 . . . . 129 TYR CB . 6948 1 474 . 1 1 129 129 TYR N N 15 118.64 0.1 . 1 . . . . 129 TYR N . 6948 1 475 . 1 1 130 130 GLY H H 1 8.22 0.05 . 1 . . . . 130 GLY H . 6948 1 476 . 1 1 130 130 GLY C C 13 173.80 0.5 . 1 . . . . 130 GLY C . 6948 1 477 . 1 1 130 130 GLY CA C 13 44.69 0.5 . 1 . . . . 130 GLY CA . 6948 1 478 . 1 1 130 130 GLY N N 15 109.18 0.1 . 1 . . . . 130 GLY N . 6948 1 479 . 1 1 131 131 HIS H H 1 7.97 0.05 . 1 . . . . 131 HIS H . 6948 1 480 . 1 1 131 131 HIS C C 13 176.42 0.5 . 1 . . . . 131 HIS C . 6948 1 481 . 1 1 131 131 HIS N N 15 120.53 0.1 . 1 . . . . 131 HIS N . 6948 1 482 . 1 1 134 134 GLU H H 1 8.26 0.05 . 1 . . . . 134 GLU H . 6948 1 483 . 1 1 134 134 GLU C C 13 176.44 0.5 . 1 . . . . 134 GLU C . 6948 1 484 . 1 1 134 134 GLU CA C 13 55.84 0.5 . 1 . . . . 134 GLU CA . 6948 1 485 . 1 1 134 134 GLU CB C 13 29.26 0.5 . 1 . . . . 134 GLU CB . 6948 1 486 . 1 1 134 134 GLU N N 15 116.64 0.1 . 1 . . . . 134 GLU N . 6948 1 487 . 1 1 135 135 GLY H H 1 8.22 0.05 . 1 . . . . 135 GLY H . 6948 1 488 . 1 1 135 135 GLY C C 13 173.81 0.5 . 1 . . . . 135 GLY C . 6948 1 489 . 1 1 135 135 GLY CA C 13 44.79 0.5 . 1 . . . . 135 GLY CA . 6948 1 490 . 1 1 135 135 GLY N N 15 109.20 0.1 . 1 . . . . 135 GLY N . 6948 1 491 . 1 1 136 136 ASP H H 1 8.20 0.05 . 1 . . . . 136 ASP H . 6948 1 492 . 1 1 136 136 ASP C C 13 176.21 0.5 . 1 . . . . 136 ASP C . 6948 1 493 . 1 1 136 136 ASP CA C 13 53.32 0.5 . 1 . . . . 136 ASP CA . 6948 1 494 . 1 1 136 136 ASP CB C 13 40.41 0.5 . 1 . . . . 136 ASP CB . 6948 1 495 . 1 1 136 136 ASP N N 15 119.77 0.1 . 1 . . . . 136 ASP N . 6948 1 496 . 1 1 137 137 CYS H H 1 8.41 0.05 . 1 . . . . 137 CYS H . 6948 1 497 . 1 1 137 137 CYS C C 13 174.67 0.5 . 1 . . . . 137 CYS C . 6948 1 498 . 1 1 137 137 CYS CA C 13 55.02 0.5 . 1 . . . . 137 CYS CA . 6948 1 499 . 1 1 137 137 CYS CB C 13 40.57 0.5 . 1 . . . . 137 CYS CB . 6948 1 500 . 1 1 137 137 CYS N N 15 118.47 0.1 . 1 . . . . 137 CYS N . 6948 1 501 . 1 1 138 138 ARG H H 1 8.39 0.05 . 1 . . . . 138 ARG H . 6948 1 502 . 1 1 138 138 ARG C C 13 176.48 0.5 . 1 . . . . 138 ARG C . 6948 1 503 . 1 1 138 138 ARG CA C 13 55.53 0.5 . 1 . . . . 138 ARG CA . 6948 1 504 . 1 1 138 138 ARG CB C 13 30.09 0.5 . 1 . . . . 138 ARG CB . 6948 1 505 . 1 1 138 138 ARG N N 15 121.36 0.1 . 1 . . . . 138 ARG N . 6948 1 506 . 1 1 139 139 GLU H H 1 8.54 0.05 . 1 . . . . 139 GLU H . 6948 1 507 . 1 1 139 139 GLU C C 13 176.26 0.5 . 1 . . . . 139 GLU C . 6948 1 508 . 1 1 139 139 GLU CA C 13 55.98 0.5 . 1 . . . . 139 GLU CA . 6948 1 509 . 1 1 139 139 GLU CB C 13 29.57 0.5 . 1 . . . . 139 GLU CB . 6948 1 510 . 1 1 139 139 GLU N N 15 121.55 0.1 . 1 . . . . 139 GLU N . 6948 1 511 . 1 1 140 140 ASP H H 1 8.32 0.05 . 1 . . . . 140 ASP H . 6948 1 512 . 1 1 140 140 ASP C C 13 176.49 0.5 . 1 . . . . 140 ASP C . 6948 1 513 . 1 1 140 140 ASP CA C 13 53.45 0.5 . 1 . . . . 140 ASP CA . 6948 1 514 . 1 1 140 140 ASP CB C 13 40.48 0.5 . 1 . . . . 140 ASP CB . 6948 1 515 . 1 1 140 140 ASP N N 15 120.55 0.1 . 1 . . . . 140 ASP N . 6948 1 516 . 1 1 141 141 GLU H H 1 8.34 0.05 . 1 . . . . 141 GLU H . 6948 1 517 . 1 1 141 141 GLU C C 13 176.50 0.5 . 1 . . . . 141 GLU C . 6948 1 518 . 1 1 141 141 GLU CA C 13 56.41 0.5 . 1 . . . . 141 GLU CA . 6948 1 519 . 1 1 141 141 GLU CB C 13 29.36 0.5 . 1 . . . . 141 GLU CB . 6948 1 520 . 1 1 141 141 GLU N N 15 121.11 0.1 . 1 . . . . 141 GLU N . 6948 1 521 . 1 1 142 142 HIS H H 1 8.25 0.05 . 1 . . . . 142 HIS H . 6948 1 522 . 1 1 142 142 HIS C C 13 175.32 0.5 . 1 . . . . 142 HIS C . 6948 1 523 . 1 1 142 142 HIS CA C 13 55.14 0.5 . 1 . . . . 142 HIS CA . 6948 1 524 . 1 1 142 142 HIS CB C 13 29.58 0.5 . 1 . . . . 142 HIS CB . 6948 1 525 . 1 1 142 142 HIS N N 15 119.06 0.1 . 1 . . . . 142 HIS N . 6948 1 526 . 1 1 143 143 ALA H H 1 8.03 0.05 . 1 . . . . 143 ALA H . 6948 1 527 . 1 1 143 143 ALA C C 13 177.54 0.5 . 1 . . . . 143 ALA C . 6948 1 528 . 1 1 143 143 ALA CA C 13 51.94 0.5 . 1 . . . . 143 ALA CA . 6948 1 529 . 1 1 143 143 ALA CB C 13 18.24 0.5 . 1 . . . . 143 ALA CB . 6948 1 530 . 1 1 143 143 ALA N N 15 124.17 0.1 . 1 . . . . 143 ALA N . 6948 1 531 . 1 1 144 144 HIS H H 1 8.25 0.05 . 1 . . . . 144 HIS H . 6948 1 532 . 1 1 144 144 HIS C C 13 175.51 0.5 . 1 . . . . 144 HIS C . 6948 1 533 . 1 1 144 144 HIS CA C 13 55.40 0.5 . 1 . . . . 144 HIS CA . 6948 1 534 . 1 1 144 144 HIS CB C 13 30.04 0.5 . 1 . . . . 144 HIS CB . 6948 1 535 . 1 1 144 144 HIS N N 15 118.21 0.1 . 1 . . . . 144 HIS N . 6948 1 536 . 1 1 145 145 GLU H H 1 8.26 0.05 . 1 . . . . 145 GLU H . 6948 1 537 . 1 1 145 145 GLU C C 13 176.85 0.5 . 1 . . . . 145 GLU C . 6948 1 538 . 1 1 145 145 GLU CA C 13 55.95 0.5 . 1 . . . . 145 GLU CA . 6948 1 539 . 1 1 145 145 GLU CB C 13 29.55 0.5 . 1 . . . . 145 GLU CB . 6948 1 540 . 1 1 145 145 GLU N N 15 121.76 0.1 . 1 . . . . 145 GLU N . 6948 1 541 . 1 1 146 146 GLY H H 1 8.44 0.05 . 1 . . . . 146 GLY H . 6948 1 542 . 1 1 146 146 GLY C C 13 173.32 0.5 . 1 . . . . 146 GLY C . 6948 1 543 . 1 1 146 146 GLY CA C 13 44.68 0.5 . 1 . . . . 146 GLY CA . 6948 1 544 . 1 1 146 146 GLY N N 15 110.32 0.1 . 1 . . . . 146 GLY N . 6948 1 545 . 1 1 147 147 LYS H H 1 7.79 0.05 . 1 . . . . 147 LYS H . 6948 1 546 . 1 1 147 147 LYS C C 13 181.57 0.5 . 1 . . . . 147 LYS C . 6948 1 547 . 1 1 147 147 LYS CA C 13 56.86 0.5 . 1 . . . . 147 LYS CA . 6948 1 548 . 1 1 147 147 LYS CB C 13 33.06 0.5 . 1 . . . . 147 LYS CB . 6948 1 549 . 1 1 147 147 LYS N N 15 125.67 0.1 . 1 . . . . 147 LYS N . 6948 1 stop_ save_