data_11556 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11556 _Entry.Title ; Sequential backbone HN, N, Ca and Cb assignments of E.coli dihydrofolate reductase G67V mutant-folate binary complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-03-13 _Entry.Accession_date 2014-03-13 _Entry.Last_release_date 2015-11-23 _Entry.Original_release_date 2015-11-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1.1.61 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Sunilkumar 'Puthenpurackal Narayanan' . . . 11556 2 Akihiro Maeno . . . 11556 3 Yuji Wada . . . 11556 4 Shin-ichi Tate . . . 11556 5 Kazuyuki Akasaka . . . 11556 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Prof. Akasaka group; Japan' . 11556 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11556 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 292 11556 '15N chemical shifts' 137 11556 '1H chemical shifts' 137 11556 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2015-11-23 . original BMRB . 11556 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 11556 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26482924 _Citation.Full_citation . _Citation.Title ; Sequential backbone resonance assignments of the E. coli dihydrofolate reductase Gly67Val mutant: folate complex ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year 2015 _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 Sunilkumar 'Puthenpurackal Narayanan' . . . 11556 1 2 Akihiro Maeno . . . 11556 1 3 Yuji Wada . . . 11556 1 4 Shin-ichi Tate . . . 11556 1 5 Kazuyuki Akasaka . . . 11556 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID G67V 11556 1 'binary complex' 11556 1 dhfr 11556 1 folate 11556 1 mutation 11556 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11556 _Assembly.ID 1 _Assembly.Name 'DHFR (G67V)-Folate' _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 18482 _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 DHFR(G67V) 1 $DHFR A . yes native no no . . . 11556 1 2 Folate 2 $entity_FOL B . no native no no . . . 11556 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DHFR _Entity.Sf_category entity _Entity.Sf_framecode DHFR _Entity.Entry_ID 11556 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DHFR _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 ; MISLIAALAVDRVIGMENAM PWNLPADLAWFKRNTLNKPV IMGRHTWESIGRPLPGRKNI ILSSQPVTDDRVTWVKSVDE AIAACGDVPEIMVIGGGRVY EQFLPKAQKLYLTHIDAEVE GDTHFPDYEPDDWESVFSEF HDADAQNSHSYCFEILERR ; _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 159 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation G67V _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 18041.4 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 11556 1 2 2 ILE . 11556 1 3 3 SER . 11556 1 4 4 LEU . 11556 1 5 5 ILE . 11556 1 6 6 ALA . 11556 1 7 7 ALA . 11556 1 8 8 LEU . 11556 1 9 9 ALA . 11556 1 10 10 VAL . 11556 1 11 11 ASP . 11556 1 12 12 ARG . 11556 1 13 13 VAL . 11556 1 14 14 ILE . 11556 1 15 15 GLY . 11556 1 16 16 MET . 11556 1 17 17 GLU . 11556 1 18 18 ASN . 11556 1 19 19 ALA . 11556 1 20 20 MET . 11556 1 21 21 PRO . 11556 1 22 22 TRP . 11556 1 23 23 ASN . 11556 1 24 24 LEU . 11556 1 25 25 PRO . 11556 1 26 26 ALA . 11556 1 27 27 ASP . 11556 1 28 28 LEU . 11556 1 29 29 ALA . 11556 1 30 30 TRP . 11556 1 31 31 PHE . 11556 1 32 32 LYS . 11556 1 33 33 ARG . 11556 1 34 34 ASN . 11556 1 35 35 THR . 11556 1 36 36 LEU . 11556 1 37 37 ASN . 11556 1 38 38 LYS . 11556 1 39 39 PRO . 11556 1 40 40 VAL . 11556 1 41 41 ILE . 11556 1 42 42 MET . 11556 1 43 43 GLY . 11556 1 44 44 ARG . 11556 1 45 45 HIS . 11556 1 46 46 THR . 11556 1 47 47 TRP . 11556 1 48 48 GLU . 11556 1 49 49 SER . 11556 1 50 50 ILE . 11556 1 51 51 GLY . 11556 1 52 52 ARG . 11556 1 53 53 PRO . 11556 1 54 54 LEU . 11556 1 55 55 PRO . 11556 1 56 56 GLY . 11556 1 57 57 ARG . 11556 1 58 58 LYS . 11556 1 59 59 ASN . 11556 1 60 60 ILE . 11556 1 61 61 ILE . 11556 1 62 62 LEU . 11556 1 63 63 SER . 11556 1 64 64 SER . 11556 1 65 65 GLN . 11556 1 66 66 PRO . 11556 1 67 67 VAL . 11556 1 68 68 THR . 11556 1 69 69 ASP . 11556 1 70 70 ASP . 11556 1 71 71 ARG . 11556 1 72 72 VAL . 11556 1 73 73 THR . 11556 1 74 74 TRP . 11556 1 75 75 VAL . 11556 1 76 76 LYS . 11556 1 77 77 SER . 11556 1 78 78 VAL . 11556 1 79 79 ASP . 11556 1 80 80 GLU . 11556 1 81 81 ALA . 11556 1 82 82 ILE . 11556 1 83 83 ALA . 11556 1 84 84 ALA . 11556 1 85 85 CYS . 11556 1 86 86 GLY . 11556 1 87 87 ASP . 11556 1 88 88 VAL . 11556 1 89 89 PRO . 11556 1 90 90 GLU . 11556 1 91 91 ILE . 11556 1 92 92 MET . 11556 1 93 93 VAL . 11556 1 94 94 ILE . 11556 1 95 95 GLY . 11556 1 96 96 GLY . 11556 1 97 97 GLY . 11556 1 98 98 ARG . 11556 1 99 99 VAL . 11556 1 100 100 TYR . 11556 1 101 101 GLU . 11556 1 102 102 GLN . 11556 1 103 103 PHE . 11556 1 104 104 LEU . 11556 1 105 105 PRO . 11556 1 106 106 LYS . 11556 1 107 107 ALA . 11556 1 108 108 GLN . 11556 1 109 109 LYS . 11556 1 110 110 LEU . 11556 1 111 111 TYR . 11556 1 112 112 LEU . 11556 1 113 113 THR . 11556 1 114 114 HIS . 11556 1 115 115 ILE . 11556 1 116 116 ASP . 11556 1 117 117 ALA . 11556 1 118 118 GLU . 11556 1 119 119 VAL . 11556 1 120 120 GLU . 11556 1 121 121 GLY . 11556 1 122 122 ASP . 11556 1 123 123 THR . 11556 1 124 124 HIS . 11556 1 125 125 PHE . 11556 1 126 126 PRO . 11556 1 127 127 ASP . 11556 1 128 128 TYR . 11556 1 129 129 GLU . 11556 1 130 130 PRO . 11556 1 131 131 ASP . 11556 1 132 132 ASP . 11556 1 133 133 TRP . 11556 1 134 134 GLU . 11556 1 135 135 SER . 11556 1 136 136 VAL . 11556 1 137 137 PHE . 11556 1 138 138 SER . 11556 1 139 139 GLU . 11556 1 140 140 PHE . 11556 1 141 141 HIS . 11556 1 142 142 ASP . 11556 1 143 143 ALA . 11556 1 144 144 ASP . 11556 1 145 145 ALA . 11556 1 146 146 GLN . 11556 1 147 147 ASN . 11556 1 148 148 SER . 11556 1 149 149 HIS . 11556 1 150 150 SER . 11556 1 151 151 TYR . 11556 1 152 152 CYS . 11556 1 153 153 PHE . 11556 1 154 154 GLU . 11556 1 155 155 ILE . 11556 1 156 156 LEU . 11556 1 157 157 GLU . 11556 1 158 158 ARG . 11556 1 159 159 ARG . 11556 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 11556 1 . ILE 2 2 11556 1 . SER 3 3 11556 1 . LEU 4 4 11556 1 . ILE 5 5 11556 1 . ALA 6 6 11556 1 . ALA 7 7 11556 1 . LEU 8 8 11556 1 . ALA 9 9 11556 1 . VAL 10 10 11556 1 . ASP 11 11 11556 1 . ARG 12 12 11556 1 . VAL 13 13 11556 1 . ILE 14 14 11556 1 . GLY 15 15 11556 1 . MET 16 16 11556 1 . GLU 17 17 11556 1 . ASN 18 18 11556 1 . ALA 19 19 11556 1 . MET 20 20 11556 1 . PRO 21 21 11556 1 . TRP 22 22 11556 1 . ASN 23 23 11556 1 . LEU 24 24 11556 1 . PRO 25 25 11556 1 . ALA 26 26 11556 1 . ASP 27 27 11556 1 . LEU 28 28 11556 1 . ALA 29 29 11556 1 . TRP 30 30 11556 1 . PHE 31 31 11556 1 . LYS 32 32 11556 1 . ARG 33 33 11556 1 . ASN 34 34 11556 1 . THR 35 35 11556 1 . LEU 36 36 11556 1 . ASN 37 37 11556 1 . LYS 38 38 11556 1 . PRO 39 39 11556 1 . VAL 40 40 11556 1 . ILE 41 41 11556 1 . MET 42 42 11556 1 . GLY 43 43 11556 1 . ARG 44 44 11556 1 . HIS 45 45 11556 1 . THR 46 46 11556 1 . TRP 47 47 11556 1 . GLU 48 48 11556 1 . SER 49 49 11556 1 . ILE 50 50 11556 1 . GLY 51 51 11556 1 . ARG 52 52 11556 1 . PRO 53 53 11556 1 . LEU 54 54 11556 1 . PRO 55 55 11556 1 . GLY 56 56 11556 1 . ARG 57 57 11556 1 . LYS 58 58 11556 1 . ASN 59 59 11556 1 . ILE 60 60 11556 1 . ILE 61 61 11556 1 . LEU 62 62 11556 1 . SER 63 63 11556 1 . SER 64 64 11556 1 . GLN 65 65 11556 1 . PRO 66 66 11556 1 . VAL 67 67 11556 1 . THR 68 68 11556 1 . ASP 69 69 11556 1 . ASP 70 70 11556 1 . ARG 71 71 11556 1 . VAL 72 72 11556 1 . THR 73 73 11556 1 . TRP 74 74 11556 1 . VAL 75 75 11556 1 . LYS 76 76 11556 1 . SER 77 77 11556 1 . VAL 78 78 11556 1 . ASP 79 79 11556 1 . GLU 80 80 11556 1 . ALA 81 81 11556 1 . ILE 82 82 11556 1 . ALA 83 83 11556 1 . ALA 84 84 11556 1 . CYS 85 85 11556 1 . GLY 86 86 11556 1 . ASP 87 87 11556 1 . VAL 88 88 11556 1 . PRO 89 89 11556 1 . GLU 90 90 11556 1 . ILE 91 91 11556 1 . MET 92 92 11556 1 . VAL 93 93 11556 1 . ILE 94 94 11556 1 . GLY 95 95 11556 1 . GLY 96 96 11556 1 . GLY 97 97 11556 1 . ARG 98 98 11556 1 . VAL 99 99 11556 1 . TYR 100 100 11556 1 . GLU 101 101 11556 1 . GLN 102 102 11556 1 . PHE 103 103 11556 1 . LEU 104 104 11556 1 . PRO 105 105 11556 1 . LYS 106 106 11556 1 . ALA 107 107 11556 1 . GLN 108 108 11556 1 . LYS 109 109 11556 1 . LEU 110 110 11556 1 . TYR 111 111 11556 1 . LEU 112 112 11556 1 . THR 113 113 11556 1 . HIS 114 114 11556 1 . ILE 115 115 11556 1 . ASP 116 116 11556 1 . ALA 117 117 11556 1 . GLU 118 118 11556 1 . VAL 119 119 11556 1 . GLU 120 120 11556 1 . GLY 121 121 11556 1 . ASP 122 122 11556 1 . THR 123 123 11556 1 . HIS 124 124 11556 1 . PHE 125 125 11556 1 . PRO 126 126 11556 1 . ASP 127 127 11556 1 . TYR 128 128 11556 1 . GLU 129 129 11556 1 . PRO 130 130 11556 1 . ASP 131 131 11556 1 . ASP 132 132 11556 1 . TRP 133 133 11556 1 . GLU 134 134 11556 1 . SER 135 135 11556 1 . VAL 136 136 11556 1 . PHE 137 137 11556 1 . SER 138 138 11556 1 . GLU 139 139 11556 1 . PHE 140 140 11556 1 . HIS 141 141 11556 1 . ASP 142 142 11556 1 . ALA 143 143 11556 1 . ASP 144 144 11556 1 . ALA 145 145 11556 1 . GLN 146 146 11556 1 . ASN 147 147 11556 1 . SER 148 148 11556 1 . HIS 149 149 11556 1 . SER 150 150 11556 1 . TYR 151 151 11556 1 . CYS 152 152 11556 1 . PHE 153 153 11556 1 . GLU 154 154 11556 1 . ILE 155 155 11556 1 . LEU 156 156 11556 1 . GLU 157 157 11556 1 . ARG 158 158 11556 1 . ARG 159 159 11556 1 stop_ save_ save_entity_FOL _Entity.Sf_category entity _Entity.Sf_framecode entity_FOL _Entity.Entry_ID 11556 _Entity.ID 2 _Entity.BMRB_code FOL _Entity.Name 'FOLIC ACID' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID FOL _Entity.Nonpolymer_comp_label $chem_comp_FOL _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 441.397 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'FOLIC ACID' BMRB 11556 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'FOLIC ACID' BMRB 11556 2 FOL 'Three letter code' 11556 2 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 1 FOL $chem_comp_FOL 11556 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 11556 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DHFR . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . 11556 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 11556 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DHFR . 'recombinant technology' 'Escherichia coli' 'E. coli' . 562 Escherichia coli . . . . . . pTP64-1 . . . 11556 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FOL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FOL _Chem_comp.Entry_ID 11556 _Chem_comp.ID FOL _Chem_comp.Provenance PDB _Chem_comp.Name 'FOLIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code FOL _Chem_comp.PDB_code FOL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces FA _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FOL _Chem_comp.Number_atoms_all 51 _Chem_comp.Number_atoms_nh 32 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C19 H19 N7 O6' _Chem_comp.Formula_weight 441.397 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 4CD2 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 ; InChI InChI 1.03 11556 FOL NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1 SMILES_CANONICAL CACTVS 3.341 11556 FOL NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cnc2N1 SMILES CACTVS 3.341 11556 FOL O=C(O)C(NC(=O)c1ccc(cc1)NCc2nc3c(nc2)NC(=NC3=O)N)CCC(=O)O SMILES ACDLabs 10.04 11556 FOL OVBPIULPVIDEAO-LBPRGKRZSA-N InChIKey InChI 1.03 11556 FOL c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N SMILES 'OpenEye OEToolkits' 1.5.0 11556 FOL c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 11556 FOL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 11556 FOL 'N-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 11556 FOL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 9.955 . 57.995 . 30.200 . -1.069 0.579 7.888 1 . 11556 FOL C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 9.906 . 57.055 . 29.224 . -0.146 -0.159 8.558 2 . 11556 FOL NA2 NA2 NA2 NA2 . N . . N 0 . . . 1 no no . . . . 10.752 . 57.222 . 28.285 . -0.209 -0.199 9.922 3 . 11556 FOL N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 8.978 . 56.090 . 29.236 . 0.802 -0.841 7.952 4 . 11556 FOL C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 8.177 . 55.992 . 30.277 . 0.922 -0.847 6.618 5 . 11556 FOL O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 7.284 . 55.048 . 30.396 . 1.807 -1.485 6.073 6 . 11556 FOL C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 8.242 . 56.932 . 31.411 . -0.043 -0.061 5.822 7 . 11556 FOL N5 N5 N5 N5 . N . . N 0 . . . 1 yes no . . . . 7.439 . 56.784 . 32.478 . 0.011 -0.018 4.498 8 . 11556 FOL C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 7.578 . 57.733 . 33.395 . -0.874 0.697 3.834 9 . 11556 FOL C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 8.511 . 58.751 . 33.255 . -1.860 1.403 4.512 10 . 11556 FOL N8 N8 N8 N8 . N . . N 0 . . . 1 yes no . . . . 9.345 . 58.864 . 32.244 . -1.924 1.368 5.831 11 . 11556 FOL C8A C8A C8A C8A . C . . N 0 . . . 1 yes no . . . . 9.173 . 57.960 . 31.300 . -1.040 0.652 6.511 12 . 11556 FOL C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 6.687 . 57.700 . 34.637 . -0.817 0.750 2.329 13 . 11556 FOL N10 N10 N10 N10 . N . . N 0 . . . 1 no no . . . . 6.022 . 56.471 . 34.831 . 0.300 -0.068 1.853 14 . 11556 FOL C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 7.734 . 52.635 . 35.405 . 1.060 -0.385 -2.225 15 . 11556 FOL C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 6.366 . 52.838 . 35.477 . 1.870 -1.059 -1.307 16 . 11556 FOL C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . 5.823 . 54.121 . 35.322 . 1.616 -0.953 0.040 17 . 11556 FOL C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . 6.630 . 55.243 . 35.059 . 0.554 -0.174 0.490 18 . 11556 FOL C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . 8.005 . 55.010 . 35.019 . -0.257 0.494 -0.421 19 . 11556 FOL C16 C16 C16 C16 . C . . N 0 . . . 1 yes no . . . . 8.501 . 53.758 . 35.220 . -0.005 0.396 -1.770 20 . 11556 FOL C C C C . C . . N 0 . . . 1 no no . . . . 8.325 . 51.302 . 35.580 . 1.330 -0.497 -3.671 21 . 11556 FOL O O O O . O . . N 0 . . . 1 no no . . . . 7.710 . 50.238 . 35.775 . 2.258 -1.176 -4.065 22 . 11556 FOL N N N N . N . . N 0 . . . 1 no no . . . . 9.608 . 51.094 . 35.612 . 0.548 0.153 -4.555 23 . 11556 FOL CA CA CA CA . C . . S 0 . . . 1 no no . . . . 10.299 . 49.867 . 35.882 . 0.816 0.042 -5.991 24 . 11556 FOL CB CB CB CB . C . . N 0 . . . 1 no no . . . . 10.308 . 48.900 . 34.685 . -0.494 0.181 -6.767 25 . 11556 FOL CG CG CG CG . C . . N 0 . . . 1 no no . . . . 8.966 . 48.247 . 34.539 . -1.459 -0.926 -6.340 26 . 11556 FOL CD CD CD CD . C . . N 0 . . . 1 no no . . . . 9.166 . 47.106 . 33.629 . -2.751 -0.789 -7.105 27 . 11556 FOL OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 no no . . . . 10.212 . 46.558 . 33.108 . -2.886 0.103 -7.908 28 . 11556 FOL OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 no no . . . . 8.166 . 46.393 . 33.207 . -3.751 -1.659 -6.893 29 . 11556 FOL CT CT CT CT . C . . N 0 . . . 1 no no . . . . 11.747 . 50.216 . 36.245 . 1.766 1.134 -6.410 30 . 11556 FOL O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 12.251 . 49.334 . 36.953 . 2.527 0.952 -7.331 31 . 11556 FOL O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 12.199 . 51.216 . 35.728 . 1.768 2.309 -5.761 32 . 11556 FOL HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 9.814 . 58.902 . 29.755 . -1.752 1.060 8.381 33 . 11556 FOL HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . 10.715 . 56.514 . 27.550 . 0.436 -0.722 10.422 34 . 11556 FOL HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . 11.695 . 57.289 . 28.665 . -0.897 0.298 10.391 35 . 11556 FOL H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 8.597 . 59.543 . 34.017 . -2.580 1.985 3.957 36 . 11556 FOL H91 H91 H91 1H9 . H . . N 0 . . . 1 no no . . . . 7.270 . 57.977 . 35.545 . -1.750 0.366 1.916 37 . 11556 FOL H92 H92 H92 2H9 . H . . N 0 . . . 1 no no . . . . 5.956 . 58.542 . 34.618 . -0.674 1.782 2.007 38 . 11556 FOL HN0 HN0 HN0 HN0 . H . . N 0 . . . 1 no no . . . . 5.409 . 56.344 . 34.025 . 0.863 -0.536 2.490 39 . 11556 FOL H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 5.705 . 51.973 . 35.658 . 2.695 -1.663 -1.655 40 . 11556 FOL H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 4.731 . 54.251 . 35.409 . 2.242 -1.473 0.750 41 . 11556 FOL H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 8.714 . 55.832 . 34.824 . -1.081 1.097 -0.068 42 . 11556 FOL H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 9.598 . 53.645 . 35.233 . -0.633 0.918 -2.477 43 . 11556 FOL HN HN HN HN . H . . N 0 . . . 1 no no . . . . 10.110 . 51.958 . 35.410 . -0.191 0.696 -4.240 44 . 11556 FOL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 9.765 . 49.348 . 36.712 . 1.262 -0.928 -6.203 45 . 11556 FOL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 10.631 . 49.403 . 33.744 . -0.941 1.153 -6.554 46 . 11556 FOL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 11.130 . 48.150 . 34.760 . -0.295 0.099 -7.835 47 . 11556 FOL HG1 HG1 HG1 1HG . H . . N 0 . . . 1 no no . . . . 8.501 . 47.963 . 35.512 . -1.013 -1.898 -6.553 48 . 11556 FOL HG2 HG2 HG2 2HG . H . . N 0 . . . 1 no no . . . . 8.164 . 48.946 . 34.205 . -1.659 -0.843 -5.272 49 . 11556 FOL HOE2 HOE2 HOE2 2HOE . H . . N 0 . . . 0 no no . . . . 8.295 . 45.657 . 32.620 . -4.580 -1.571 -7.383 50 . 11556 FOL HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 13.096 . 51.432 . 35.952 . 2.377 3.009 -6.030 51 . 11556 FOL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N1 C2 yes N 1 . 11556 FOL 2 . SING N1 C8A yes N 2 . 11556 FOL 3 . SING N1 HN1 no N 3 . 11556 FOL 4 . SING C2 NA2 no N 4 . 11556 FOL 5 . DOUB C2 N3 yes N 5 . 11556 FOL 6 . SING NA2 HN21 no N 6 . 11556 FOL 7 . SING NA2 HN22 no N 7 . 11556 FOL 8 . SING N3 C4 yes N 8 . 11556 FOL 9 . DOUB C4 O4 no N 9 . 11556 FOL 10 . SING C4 C4A yes N 10 . 11556 FOL 11 . SING C4A N5 yes N 11 . 11556 FOL 12 . DOUB C4A C8A yes N 12 . 11556 FOL 13 . DOUB N5 C6 yes N 13 . 11556 FOL 14 . SING C6 C7 yes N 14 . 11556 FOL 15 . SING C6 C9 no N 15 . 11556 FOL 16 . DOUB C7 N8 yes N 16 . 11556 FOL 17 . SING C7 H7 no N 17 . 11556 FOL 18 . SING N8 C8A yes N 18 . 11556 FOL 19 . SING C9 N10 no N 19 . 11556 FOL 20 . SING C9 H91 no N 20 . 11556 FOL 21 . SING C9 H92 no N 21 . 11556 FOL 22 . SING N10 C14 no N 22 . 11556 FOL 23 . SING N10 HN0 no N 23 . 11556 FOL 24 . DOUB C11 C12 yes N 24 . 11556 FOL 25 . SING C11 C16 yes N 25 . 11556 FOL 26 . SING C11 C no N 26 . 11556 FOL 27 . SING C12 C13 yes N 27 . 11556 FOL 28 . SING C12 H12 no N 28 . 11556 FOL 29 . DOUB C13 C14 yes N 29 . 11556 FOL 30 . SING C13 H13 no N 30 . 11556 FOL 31 . SING C14 C15 yes N 31 . 11556 FOL 32 . DOUB C15 C16 yes N 32 . 11556 FOL 33 . SING C15 H15 no N 33 . 11556 FOL 34 . SING C16 H16 no N 34 . 11556 FOL 35 . DOUB C O no N 35 . 11556 FOL 36 . SING C N no N 36 . 11556 FOL 37 . SING N CA no N 37 . 11556 FOL 38 . SING N HN no N 38 . 11556 FOL 39 . SING CA CB no N 39 . 11556 FOL 40 . SING CA CT no N 40 . 11556 FOL 41 . SING CA HA no N 41 . 11556 FOL 42 . SING CB CG no N 42 . 11556 FOL 43 . SING CB HB1 no N 43 . 11556 FOL 44 . SING CB HB2 no N 44 . 11556 FOL 45 . SING CG CD no N 45 . 11556 FOL 46 . SING CG HG1 no N 46 . 11556 FOL 47 . SING CG HG2 no N 47 . 11556 FOL 48 . DOUB CD OE1 no N 48 . 11556 FOL 49 . SING CD OE2 no N 49 . 11556 FOL 50 . SING OE2 HOE2 no N 50 . 11556 FOL 51 . DOUB CT O1 no N 51 . 11556 FOL 52 . SING CT O2 no N 52 . 11556 FOL 53 . SING O2 HO2 no N 53 . 11556 FOL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11556 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.01715M Tris buffer, pH 7.0' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 DHFR '[U-100% 13C; U-100% 15N]' . . 1 $DHFR . protein 1.2 . . mM . . . . 11556 1 2 Folate 'natural abundance' . . . . . . 4.5 . . mM . . . . 11556 1 3 D2O '[U-100% 2H]' . . . . . solvent 5 . . % . . . . 11556 1 4 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 11556 1 5 DSS 'natural abundance' . . . . . . 0.01 . . mM . . . . 11556 1 6 TRIS . . . . . . buffer 0.01715 . . M . . . . 11556 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 11556 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.01715 . M 11556 1 pH 7 . pH 11556 1 pressure 1 . atm 11556 1 temperature 308 . K 11556 1 stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR_Analysis _Software.Sf_category software _Software.Sf_framecode CCPNMR_Analysis _Software.Entry_ID 11556 _Software.ID 1 _Software.Name CCPNMR_Analysis _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 11556 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11556 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 11556 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 11556 _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 Bruker DMX . 600 . . . 11556 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 11556 _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 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11556 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11556 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11556 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11556 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11556 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 11556 _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 . . . . . . . . . 11556 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 11556 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 11556 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 11556 _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' 1 $sample_1 isotropic 11556 1 2 '3D HNCA' 1 $sample_1 isotropic 11556 1 3 '3D HN(CO)CA' 1 $sample_1 isotropic 11556 1 4 '3D HNCACB' 1 $sample_1 isotropic 11556 1 5 '3D CBCA(CO)NH' 1 $sample_1 isotropic 11556 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET CA C 13 55.320 0.000 . 1 . . . . 1 MET CA . 11556 1 2 . 1 1 1 1 MET CB C 13 32.897 0.000 . 1 . . . . 1 MET CB . 11556 1 3 . 1 1 2 2 ILE H H 1 9.390 0.003 . 1 . . . . 2 ILE H . 11556 1 4 . 1 1 2 2 ILE CA C 13 61.376 0.024 . 1 . . . . 2 ILE CA . 11556 1 5 . 1 1 2 2 ILE CB C 13 39.281 0.072 . 1 . . . . 2 ILE CB . 11556 1 6 . 1 1 2 2 ILE N N 15 124.923 0.010 . 1 . . . . 2 ILE N . 11556 1 7 . 1 1 3 3 SER H H 1 9.398 0.003 . 1 . . . . 3 SER H . 11556 1 8 . 1 1 3 3 SER CA C 13 56.342 0.079 . 1 . . . . 3 SER CA . 11556 1 9 . 1 1 3 3 SER CB C 13 65.914 0.000 . 1 . . . . 3 SER CB . 11556 1 10 . 1 1 3 3 SER N N 15 125.963 0.025 . 1 . . . . 3 SER N . 11556 1 11 . 1 1 4 4 LEU H H 1 8.538 0.002 . 1 . . . . 4 LEU H . 11556 1 12 . 1 1 4 4 LEU CA C 13 53.859 0.035 . 1 . . . . 4 LEU CA . 11556 1 13 . 1 1 4 4 LEU CB C 13 43.732 0.042 . 1 . . . . 4 LEU CB . 11556 1 14 . 1 1 4 4 LEU N N 15 122.275 0.000 . 1 . . . . 4 LEU N . 11556 1 15 . 1 1 5 5 ILE H H 1 8.611 0.003 . 1 . . . . 5 ILE H . 11556 1 16 . 1 1 5 5 ILE CA C 13 57.986 0.019 . 1 . . . . 5 ILE CA . 11556 1 17 . 1 1 5 5 ILE CB C 13 43.168 0.007 . 1 . . . . 5 ILE CB . 11556 1 18 . 1 1 5 5 ILE N N 15 120.250 0.007 . 1 . . . . 5 ILE N . 11556 1 19 . 1 1 6 6 ALA H H 1 8.509 0.002 . 1 . . . . 6 ALA H . 11556 1 20 . 1 1 6 6 ALA CA C 13 52.877 0.059 . 1 . . . . 6 ALA CA . 11556 1 21 . 1 1 6 6 ALA CB C 13 25.244 0.087 . 1 . . . . 6 ALA CB . 11556 1 22 . 1 1 6 6 ALA N N 15 126.567 0.022 . 1 . . . . 6 ALA N . 11556 1 23 . 1 1 7 7 ALA H H 1 7.619 0.001 . 1 . . . . 7 ALA H . 11556 1 24 . 1 1 7 7 ALA CA C 13 50.586 0.052 . 1 . . . . 7 ALA CA . 11556 1 25 . 1 1 7 7 ALA CB C 13 19.353 0.015 . 1 . . . . 7 ALA CB . 11556 1 26 . 1 1 7 7 ALA N N 15 122.203 0.018 . 1 . . . . 7 ALA N . 11556 1 27 . 1 1 8 8 LEU H H 1 8.944 0.002 . 1 . . . . 8 LEU H . 11556 1 28 . 1 1 8 8 LEU CA C 13 53.573 0.049 . 1 . . . . 8 LEU CA . 11556 1 29 . 1 1 8 8 LEU CB C 13 45.674 0.000 . 1 . . . . 8 LEU CB . 11556 1 30 . 1 1 8 8 LEU N N 15 122.836 0.028 . 1 . . . . 8 LEU N . 11556 1 31 . 1 1 9 9 ALA H H 1 8.630 0.001 . 1 . . . . 9 ALA H . 11556 1 32 . 1 1 9 9 ALA CA C 13 50.046 0.010 . 1 . . . . 9 ALA CA . 11556 1 33 . 1 1 9 9 ALA CB C 13 19.669 0.000 . 1 . . . . 9 ALA CB . 11556 1 34 . 1 1 9 9 ALA N N 15 124.876 0.007 . 1 . . . . 9 ALA N . 11556 1 35 . 1 1 10 10 VAL H H 1 7.768 0.001 . 1 . . . . 10 VAL H . 11556 1 36 . 1 1 10 10 VAL CA C 13 65.185 0.094 . 1 . . . . 10 VAL CA . 11556 1 37 . 1 1 10 10 VAL CB C 13 31.365 0.000 . 1 . . . . 10 VAL CB . 11556 1 38 . 1 1 10 10 VAL N N 15 118.829 0.005 . 1 . . . . 10 VAL N . 11556 1 39 . 1 1 11 11 ASP H H 1 8.923 0.002 . 1 . . . . 11 ASP H . 11556 1 40 . 1 1 11 11 ASP CA C 13 58.655 2.702 . 1 . . . . 11 ASP CA . 11556 1 41 . 1 1 11 11 ASP CB C 13 39.488 0.000 . 1 . . . . 11 ASP CB . 11556 1 42 . 1 1 11 11 ASP N N 15 121.906 0.034 . 1 . . . . 11 ASP N . 11556 1 43 . 1 1 12 12 ARG H H 1 8.423 0.003 . 1 . . . . 12 ARG H . 11556 1 44 . 1 1 12 12 ARG CA C 13 57.611 0.000 . 1 . . . . 12 ARG CA . 11556 1 45 . 1 1 12 12 ARG CB C 13 27.329 0.000 . 1 . . . . 12 ARG CB . 11556 1 46 . 1 1 12 12 ARG N N 15 108.223 0.011 . 1 . . . . 12 ARG N . 11556 1 47 . 1 1 13 13 VAL H H 1 6.843 0.002 . 1 . . . . 13 VAL H . 11556 1 48 . 1 1 13 13 VAL CA C 13 64.625 0.000 . 1 . . . . 13 VAL CA . 11556 1 49 . 1 1 13 13 VAL CB C 13 32.855 0.000 . 1 . . . . 13 VAL CB . 11556 1 50 . 1 1 13 13 VAL N N 15 120.801 0.026 . 1 . . . . 13 VAL N . 11556 1 51 . 1 1 14 14 ILE H H 1 7.902 0.004 . 1 . . . . 14 ILE H . 11556 1 52 . 1 1 14 14 ILE CA C 13 60.079 0.037 . 1 . . . . 14 ILE CA . 11556 1 53 . 1 1 14 14 ILE CB C 13 39.952 0.000 . 1 . . . . 14 ILE CB . 11556 1 54 . 1 1 14 14 ILE N N 15 121.401 0.016 . 1 . . . . 14 ILE N . 11556 1 55 . 1 1 15 15 GLY H H 1 8.597 0.002 . 1 . . . . 15 GLY H . 11556 1 56 . 1 1 15 15 GLY CA C 13 45.938 0.000 . 1 . . . . 15 GLY CA . 11556 1 57 . 1 1 15 15 GLY N N 15 110.380 0.007 . 1 . . . . 15 GLY N . 11556 1 58 . 1 1 16 16 MET H H 1 8.328 0.003 . 1 . . . . 16 MET H . 11556 1 59 . 1 1 16 16 MET CA C 13 55.509 0.000 . 1 . . . . 16 MET CA . 11556 1 60 . 1 1 16 16 MET CB C 13 32.672 0.000 . 1 . . . . 16 MET CB . 11556 1 61 . 1 1 16 16 MET N N 15 119.637 0.031 . 1 . . . . 16 MET N . 11556 1 62 . 1 1 17 17 GLU H H 1 8.670 0.003 . 1 . . . . 17 GLU H . 11556 1 63 . 1 1 17 17 GLU CA C 13 58.522 0.000 . 1 . . . . 17 GLU CA . 11556 1 64 . 1 1 17 17 GLU CB C 13 28.979 0.000 . 1 . . . . 17 GLU CB . 11556 1 65 . 1 1 17 17 GLU N N 15 121.333 0.005 . 1 . . . . 17 GLU N . 11556 1 66 . 1 1 18 18 ASN H H 1 8.245 0.002 . 1 . . . . 18 ASN H . 11556 1 67 . 1 1 18 18 ASN CA C 13 53.653 0.000 . 1 . . . . 18 ASN CA . 11556 1 68 . 1 1 18 18 ASN CB C 13 38.907 0.000 . 1 . . . . 18 ASN CB . 11556 1 69 . 1 1 18 18 ASN N N 15 115.663 0.004 . 1 . . . . 18 ASN N . 11556 1 70 . 1 1 19 19 ALA H H 1 7.844 0.001 . 1 . . . . 19 ALA H . 11556 1 71 . 1 1 19 19 ALA CA C 13 51.901 0.000 . 1 . . . . 19 ALA CA . 11556 1 72 . 1 1 19 19 ALA CB C 13 19.012 0.000 . 1 . . . . 19 ALA CB . 11556 1 73 . 1 1 19 19 ALA N N 15 122.400 0.003 . 1 . . . . 19 ALA N . 11556 1 74 . 1 1 20 20 MET H H 1 7.997 0.001 . 1 . . . . 20 MET H . 11556 1 75 . 1 1 20 20 MET CA C 13 52.794 0.000 . 1 . . . . 20 MET CA . 11556 1 76 . 1 1 20 20 MET CB C 13 31.412 0.000 . 1 . . . . 20 MET CB . 11556 1 77 . 1 1 20 20 MET N N 15 120.210 0.004 . 1 . . . . 20 MET N . 11556 1 78 . 1 1 21 21 PRO CA C 13 63.343 0.000 . 1 . . . . 21 PRO CA . 11556 1 79 . 1 1 21 21 PRO CB C 13 31.226 0.000 . 1 . . . . 21 PRO CB . 11556 1 80 . 1 1 22 22 TRP H H 1 6.399 0.003 . 1 . . . . 22 TRP H . 11556 1 81 . 1 1 22 22 TRP CA C 13 55.062 0.006 . 1 . . . . 22 TRP CA . 11556 1 82 . 1 1 22 22 TRP CB C 13 30.093 0.000 . 1 . . . . 22 TRP CB . 11556 1 83 . 1 1 22 22 TRP N N 15 114.490 0.003 . 1 . . . . 22 TRP N . 11556 1 84 . 1 1 23 23 ASN H H 1 9.356 0.001 . 1 . . . . 23 ASN H . 11556 1 85 . 1 1 23 23 ASN CA C 13 53.880 0.044 . 1 . . . . 23 ASN CA . 11556 1 86 . 1 1 23 23 ASN CB C 13 40.466 0.000 . 1 . . . . 23 ASN CB . 11556 1 87 . 1 1 23 23 ASN N N 15 119.114 0.038 . 1 . . . . 23 ASN N . 11556 1 88 . 1 1 24 24 LEU H H 1 9.047 0.003 . 1 . . . . 24 LEU H . 11556 1 89 . 1 1 24 24 LEU CA C 13 51.048 0.034 . 1 . . . . 24 LEU CA . 11556 1 90 . 1 1 24 24 LEU CB C 13 44.574 0.000 . 1 . . . . 24 LEU CB . 11556 1 91 . 1 1 24 24 LEU N N 15 123.014 0.013 . 1 . . . . 24 LEU N . 11556 1 92 . 1 1 25 25 PRO CA C 13 65.576 0.000 . 1 . . . . 25 PRO CA . 11556 1 93 . 1 1 25 25 PRO CB C 13 31.189 0.000 . 1 . . . . 25 PRO CB . 11556 1 94 . 1 1 26 26 ALA H H 1 9.004 0.002 . 1 . . . . 26 ALA H . 11556 1 95 . 1 1 26 26 ALA CA C 13 55.300 0.000 . 1 . . . . 26 ALA CA . 11556 1 96 . 1 1 26 26 ALA CB C 13 19.151 0.000 . 1 . . . . 26 ALA CB . 11556 1 97 . 1 1 26 26 ALA N N 15 119.761 0.020 . 1 . . . . 26 ALA N . 11556 1 98 . 1 1 27 27 ASP H H 1 7.434 0.002 . 1 . . . . 27 ASP H . 11556 1 99 . 1 1 27 27 ASP CA C 13 56.864 0.000 . 1 . . . . 27 ASP CA . 11556 1 100 . 1 1 27 27 ASP CB C 13 43.758 0.000 . 1 . . . . 27 ASP CB . 11556 1 101 . 1 1 27 27 ASP N N 15 118.874 0.005 . 1 . . . . 27 ASP N . 11556 1 102 . 1 1 28 28 LEU H H 1 7.622 0.001 . 1 . . . . 28 LEU H . 11556 1 103 . 1 1 28 28 LEU CA C 13 57.784 0.000 . 1 . . . . 28 LEU CA . 11556 1 104 . 1 1 28 28 LEU CB C 13 40.682 0.000 . 1 . . . . 28 LEU CB . 11556 1 105 . 1 1 28 28 LEU N N 15 121.646 0.004 . 1 . . . . 28 LEU N . 11556 1 106 . 1 1 29 29 ALA H H 1 8.000 0.002 . 1 . . . . 29 ALA H . 11556 1 107 . 1 1 29 29 ALA CA C 13 55.193 0.000 . 1 . . . . 29 ALA CA . 11556 1 108 . 1 1 29 29 ALA CB C 13 17.571 0.000 . 1 . . . . 29 ALA CB . 11556 1 109 . 1 1 29 29 ALA N N 15 120.773 0.003 . 1 . . . . 29 ALA N . 11556 1 110 . 1 1 30 30 TRP H H 1 7.543 0.003 . 1 . . . . 30 TRP H . 11556 1 111 . 1 1 30 30 TRP CA C 13 60.299 0.000 . 1 . . . . 30 TRP CA . 11556 1 112 . 1 1 30 30 TRP CB C 13 29.081 0.000 . 1 . . . . 30 TRP CB . 11556 1 113 . 1 1 30 30 TRP N N 15 124.080 0.002 . 1 . . . . 30 TRP N . 11556 1 114 . 1 1 31 31 PHE H H 1 9.086 0.001 . 1 . . . . 31 PHE H . 11556 1 115 . 1 1 31 31 PHE CA C 13 61.533 0.000 . 1 . . . . 31 PHE CA . 11556 1 116 . 1 1 31 31 PHE CB C 13 38.506 0.000 . 1 . . . . 31 PHE CB . 11556 1 117 . 1 1 31 31 PHE N N 15 123.499 0.011 . 1 . . . . 31 PHE N . 11556 1 118 . 1 1 32 32 LYS H H 1 8.715 0.001 . 1 . . . . 32 LYS H . 11556 1 119 . 1 1 32 32 LYS CA C 13 60.513 0.000 . 1 . . . . 32 LYS CA . 11556 1 120 . 1 1 32 32 LYS CB C 13 32.472 0.000 . 1 . . . . 32 LYS CB . 11556 1 121 . 1 1 32 32 LYS N N 15 123.546 0.009 . 1 . . . . 32 LYS N . 11556 1 122 . 1 1 33 33 ARG H H 1 8.261 0.001 . 1 . . . . 33 ARG H . 11556 1 123 . 1 1 33 33 ARG CA C 13 59.111 0.000 . 1 . . . . 33 ARG CA . 11556 1 124 . 1 1 33 33 ARG CB C 13 29.580 0.000 . 1 . . . . 33 ARG CB . 11556 1 125 . 1 1 33 33 ARG N N 15 117.529 0.007 . 1 . . . . 33 ARG N . 11556 1 126 . 1 1 34 34 ASN H H 1 7.139 0.003 . 1 . . . . 34 ASN H . 11556 1 127 . 1 1 34 34 ASN CA C 13 54.670 0.000 . 1 . . . . 34 ASN CA . 11556 1 128 . 1 1 34 34 ASN CB C 13 39.041 0.000 . 1 . . . . 34 ASN CB . 11556 1 129 . 1 1 34 34 ASN N N 15 111.502 0.000 . 1 . . . . 34 ASN N . 11556 1 130 . 1 1 35 35 THR H H 1 7.102 0.001 . 1 . . . . 35 THR H . 11556 1 131 . 1 1 35 35 THR CA C 13 62.040 0.000 . 1 . . . . 35 THR CA . 11556 1 132 . 1 1 35 35 THR CB C 13 70.741 0.000 . 1 . . . . 35 THR CB . 11556 1 133 . 1 1 35 35 THR N N 15 107.407 0.005 . 1 . . . . 35 THR N . 11556 1 134 . 1 1 36 36 LEU H H 1 7.552 0.002 . 1 . . . . 36 LEU H . 11556 1 135 . 1 1 36 36 LEU CA C 13 57.129 0.000 . 1 . . . . 36 LEU CA . 11556 1 136 . 1 1 36 36 LEU CB C 13 42.284 0.000 . 1 . . . . 36 LEU CB . 11556 1 137 . 1 1 36 36 LEU N N 15 122.187 0.004 . 1 . . . . 36 LEU N . 11556 1 138 . 1 1 37 37 ASN H H 1 7.844 0.002 . 1 . . . . 37 ASN H . 11556 1 139 . 1 1 37 37 ASN CA C 13 55.006 0.000 . 1 . . . . 37 ASN CA . 11556 1 140 . 1 1 37 37 ASN CB C 13 37.448 0.000 . 1 . . . . 37 ASN CB . 11556 1 141 . 1 1 37 37 ASN N N 15 113.682 0.003 . 1 . . . . 37 ASN N . 11556 1 142 . 1 1 38 38 LYS H H 1 7.796 0.001 . 1 . . . . 38 LYS H . 11556 1 143 . 1 1 38 38 LYS CA C 13 54.269 0.000 . 1 . . . . 38 LYS CA . 11556 1 144 . 1 1 38 38 LYS CB C 13 33.876 0.000 . 1 . . . . 38 LYS CB . 11556 1 145 . 1 1 38 38 LYS N N 15 119.655 0.004 . 1 . . . . 38 LYS N . 11556 1 146 . 1 1 39 39 PRO CA C 13 62.151 0.000 . 1 . . . . 39 PRO CA . 11556 1 147 . 1 1 39 39 PRO CB C 13 32.407 0.000 . 1 . . . . 39 PRO CB . 11556 1 148 . 1 1 40 40 VAL H H 1 8.725 0.000 . 1 . . . . 40 VAL H . 11556 1 149 . 1 1 40 40 VAL CA C 13 57.389 0.000 . 1 . . . . 40 VAL CA . 11556 1 150 . 1 1 40 40 VAL CB C 13 34.417 0.000 . 1 . . . . 40 VAL CB . 11556 1 151 . 1 1 40 40 VAL N N 15 114.371 0.029 . 1 . . . . 40 VAL N . 11556 1 152 . 1 1 41 41 ILE H H 1 8.578 0.002 . 1 . . . . 41 ILE H . 11556 1 153 . 1 1 41 41 ILE CA C 13 59.638 0.000 . 1 . . . . 41 ILE CA . 11556 1 154 . 1 1 41 41 ILE CB C 13 39.926 0.000 . 1 . . . . 41 ILE CB . 11556 1 155 . 1 1 41 41 ILE N N 15 122.189 0.005 . 1 . . . . 41 ILE N . 11556 1 156 . 1 1 42 42 MET H H 1 9.021 0.004 . 1 . . . . 42 MET H . 11556 1 157 . 1 1 42 42 MET CA C 13 52.293 0.000 . 1 . . . . 42 MET CA . 11556 1 158 . 1 1 42 42 MET CB C 13 40.158 0.000 . 1 . . . . 42 MET CB . 11556 1 159 . 1 1 42 42 MET N N 15 124.849 0.027 . 1 . . . . 42 MET N . 11556 1 160 . 1 1 43 43 GLY H H 1 9.038 0.003 . 1 . . . . 43 GLY H . 11556 1 161 . 1 1 43 43 GLY CA C 13 44.138 0.000 . 1 . . . . 43 GLY CA . 11556 1 162 . 1 1 43 43 GLY N N 15 106.487 0.035 . 1 . . . . 43 GLY N . 11556 1 163 . 1 1 44 44 ARG H H 1 8.225 0.001 . 1 . . . . 44 ARG H . 11556 1 164 . 1 1 44 44 ARG CA C 13 60.245 0.000 . 1 . . . . 44 ARG CA . 11556 1 165 . 1 1 44 44 ARG CB C 13 30.558 0.000 . 1 . . . . 44 ARG CB . 11556 1 166 . 1 1 44 44 ARG N N 15 119.140 0.012 . 1 . . . . 44 ARG N . 11556 1 167 . 1 1 46 46 THR CA C 13 67.763 0.000 . 1 . . . . 46 THR CA . 11556 1 168 . 1 1 46 46 THR CB C 13 68.584 0.000 . 1 . . . . 46 THR CB . 11556 1 169 . 1 1 47 47 TRP H H 1 7.886 0.003 . 1 . . . . 47 TRP H . 11556 1 170 . 1 1 47 47 TRP CA C 13 59.858 0.000 . 1 . . . . 47 TRP CA . 11556 1 171 . 1 1 47 47 TRP CB C 13 29.772 0.000 . 1 . . . . 47 TRP CB . 11556 1 172 . 1 1 47 47 TRP N N 15 123.331 0.039 . 1 . . . . 47 TRP N . 11556 1 173 . 1 1 48 48 GLU H H 1 8.364 0.001 . 1 . . . . 48 GLU H . 11556 1 174 . 1 1 48 48 GLU CA C 13 58.758 0.000 . 1 . . . . 48 GLU CA . 11556 1 175 . 1 1 48 48 GLU CB C 13 29.094 0.000 . 1 . . . . 48 GLU CB . 11556 1 176 . 1 1 48 48 GLU N N 15 117.984 0.001 . 1 . . . . 48 GLU N . 11556 1 177 . 1 1 49 49 SER H H 1 7.666 0.002 . 1 . . . . 49 SER H . 11556 1 178 . 1 1 49 49 SER CA C 13 61.028 0.000 . 1 . . . . 49 SER CA . 11556 1 179 . 1 1 49 49 SER CB C 13 63.543 0.000 . 1 . . . . 49 SER CB . 11556 1 180 . 1 1 49 49 SER N N 15 114.312 0.011 . 1 . . . . 49 SER N . 11556 1 181 . 1 1 50 50 ILE H H 1 7.944 0.003 . 1 . . . . 50 ILE H . 11556 1 182 . 1 1 50 50 ILE CA C 13 65.287 0.000 . 1 . . . . 50 ILE CA . 11556 1 183 . 1 1 50 50 ILE CB C 13 38.578 0.000 . 1 . . . . 50 ILE CB . 11556 1 184 . 1 1 50 50 ILE N N 15 121.617 0.005 . 1 . . . . 50 ILE N . 11556 1 185 . 1 1 51 51 GLY H H 1 7.508 0.002 . 1 . . . . 51 GLY H . 11556 1 186 . 1 1 51 51 GLY CA C 13 46.087 0.000 . 1 . . . . 51 GLY CA . 11556 1 187 . 1 1 51 51 GLY N N 15 105.457 0.011 . 1 . . . . 51 GLY N . 11556 1 188 . 1 1 52 52 ARG H H 1 6.964 0.002 . 1 . . . . 52 ARG H . 11556 1 189 . 1 1 52 52 ARG CA C 13 53.263 0.000 . 1 . . . . 52 ARG CA . 11556 1 190 . 1 1 52 52 ARG CB C 13 28.577 0.000 . 1 . . . . 52 ARG CB . 11556 1 191 . 1 1 52 52 ARG N N 15 116.165 0.013 . 1 . . . . 52 ARG N . 11556 1 192 . 1 1 53 53 PRO CA C 13 61.822 0.037 . 1 . . . . 53 PRO CA . 11556 1 193 . 1 1 53 53 PRO CB C 13 31.341 0.000 . 1 . . . . 53 PRO CB . 11556 1 194 . 1 1 54 54 LEU H H 1 9.340 0.002 . 1 . . . . 54 LEU H . 11556 1 195 . 1 1 54 54 LEU CA C 13 52.435 0.000 . 1 . . . . 54 LEU CA . 11556 1 196 . 1 1 54 54 LEU CB C 13 40.701 0.000 . 1 . . . . 54 LEU CB . 11556 1 197 . 1 1 54 54 LEU N N 15 125.867 0.040 . 1 . . . . 54 LEU N . 11556 1 198 . 1 1 56 56 GLY CA C 13 46.708 0.000 . 1 . . . . 56 GLY CA . 11556 1 199 . 1 1 57 57 ARG H H 1 7.209 0.004 . 1 . . . . 57 ARG H . 11556 1 200 . 1 1 57 57 ARG CA C 13 54.601 0.000 . 1 . . . . 57 ARG CA . 11556 1 201 . 1 1 57 57 ARG CB C 13 36.066 0.000 . 1 . . . . 57 ARG CB . 11556 1 202 . 1 1 57 57 ARG N N 15 118.333 0.009 . 1 . . . . 57 ARG N . 11556 1 203 . 1 1 58 58 LYS H H 1 7.349 0.001 . 1 . . . . 58 LYS H . 11556 1 204 . 1 1 58 58 LYS CA C 13 56.123 0.000 . 1 . . . . 58 LYS CA . 11556 1 205 . 1 1 58 58 LYS CB C 13 32.556 0.000 . 1 . . . . 58 LYS CB . 11556 1 206 . 1 1 58 58 LYS N N 15 123.467 0.006 . 1 . . . . 58 LYS N . 11556 1 207 . 1 1 60 60 ILE H H 1 8.999 0.003 . 1 . . . . 60 ILE H . 11556 1 208 . 1 1 60 60 ILE CA C 13 59.994 0.000 . 1 . . . . 60 ILE CA . 11556 1 209 . 1 1 60 60 ILE CB C 13 38.826 0.000 . 1 . . . . 60 ILE CB . 11556 1 210 . 1 1 60 60 ILE N N 15 127.086 0.010 . 1 . . . . 60 ILE N . 11556 1 211 . 1 1 61 61 ILE H H 1 8.985 0.001 . 1 . . . . 61 ILE H . 11556 1 212 . 1 1 61 61 ILE CA C 13 59.994 0.000 . 1 . . . . 61 ILE CA . 11556 1 213 . 1 1 61 61 ILE CB C 13 38.908 0.000 . 1 . . . . 61 ILE CB . 11556 1 214 . 1 1 61 61 ILE N N 15 127.201 0.000 . 1 . . . . 61 ILE N . 11556 1 215 . 1 1 62 62 LEU H H 1 8.979 0.003 . 1 . . . . 62 LEU H . 11556 1 216 . 1 1 62 62 LEU CA C 13 53.446 0.000 . 1 . . . . 62 LEU CA . 11556 1 217 . 1 1 62 62 LEU CB C 13 43.264 0.000 . 1 . . . . 62 LEU CB . 11556 1 218 . 1 1 62 62 LEU N N 15 130.063 0.012 . 1 . . . . 62 LEU N . 11556 1 219 . 1 1 63 63 SER H H 1 8.738 0.004 . 1 . . . . 63 SER H . 11556 1 220 . 1 1 63 63 SER CA C 13 57.251 0.000 . 1 . . . . 63 SER CA . 11556 1 221 . 1 1 63 63 SER CB C 13 65.164 0.000 . 1 . . . . 63 SER CB . 11556 1 222 . 1 1 63 63 SER N N 15 118.884 0.026 . 1 . . . . 63 SER N . 11556 1 223 . 1 1 68 68 THR CA C 13 61.159 0.000 . 1 . . . . 68 THR CA . 11556 1 224 . 1 1 68 68 THR CB C 13 68.511 0.000 . 1 . . . . 68 THR CB . 11556 1 225 . 1 1 69 69 ASP H H 1 6.926 0.003 . 1 . . . . 69 ASP H . 11556 1 226 . 1 1 69 69 ASP CA C 13 54.747 0.000 . 1 . . . . 69 ASP CA . 11556 1 227 . 1 1 69 69 ASP CB C 13 42.930 0.000 . 1 . . . . 69 ASP CB . 11556 1 228 . 1 1 69 69 ASP N N 15 123.422 0.029 . 1 . . . . 69 ASP N . 11556 1 229 . 1 1 70 70 ASP H H 1 8.543 0.002 . 1 . . . . 70 ASP H . 11556 1 230 . 1 1 70 70 ASP CA C 13 55.540 0.000 . 1 . . . . 70 ASP CA . 11556 1 231 . 1 1 70 70 ASP CB C 13 40.405 0.000 . 1 . . . . 70 ASP CB . 11556 1 232 . 1 1 70 70 ASP N N 15 125.987 0.008 . 1 . . . . 70 ASP N . 11556 1 233 . 1 1 71 71 ARG H H 1 8.835 0.000 . 1 . . . . 71 ARG H . 11556 1 234 . 1 1 71 71 ARG CA C 13 56.760 0.000 . 1 . . . . 71 ARG CA . 11556 1 235 . 1 1 71 71 ARG CB C 13 31.045 0.000 . 1 . . . . 71 ARG CB . 11556 1 236 . 1 1 71 71 ARG N N 15 118.350 0.005 . 1 . . . . 71 ARG N . 11556 1 237 . 1 1 72 72 VAL H H 1 7.393 0.003 . 1 . . . . 72 VAL H . 11556 1 238 . 1 1 72 72 VAL CA C 13 58.431 0.064 . 1 . . . . 72 VAL CA . 11556 1 239 . 1 1 72 72 VAL CB C 13 33.800 0.000 . 1 . . . . 72 VAL CB . 11556 1 240 . 1 1 72 72 VAL N N 15 109.461 0.053 . 1 . . . . 72 VAL N . 11556 1 241 . 1 1 73 73 THR H H 1 8.092 0.006 . 1 . . . . 73 THR H . 11556 1 242 . 1 1 73 73 THR CA C 13 62.337 0.071 . 1 . . . . 73 THR CA . 11556 1 243 . 1 1 73 73 THR CB C 13 71.016 0.000 . 1 . . . . 73 THR CB . 11556 1 244 . 1 1 73 73 THR N N 15 116.601 0.038 . 1 . . . . 73 THR N . 11556 1 245 . 1 1 74 74 TRP H H 1 8.898 0.001 . 1 . . . . 74 TRP H . 11556 1 246 . 1 1 74 74 TRP CA C 13 55.327 0.000 . 1 . . . . 74 TRP CA . 11556 1 247 . 1 1 74 74 TRP N N 15 129.628 0.042 . 1 . . . . 74 TRP N . 11556 1 248 . 1 1 75 75 VAL CA C 13 58.735 0.000 . 1 . . . . 75 VAL CA . 11556 1 249 . 1 1 76 76 LYS H H 1 7.966 0.002 . 1 . . . . 76 LYS H . 11556 1 250 . 1 1 76 76 LYS CA C 13 56.068 0.089 . 1 . . . . 76 LYS CA . 11556 1 251 . 1 1 76 76 LYS CB C 13 34.234 0.000 . 1 . . . . 76 LYS CB . 11556 1 252 . 1 1 76 76 LYS N N 15 114.818 0.015 . 1 . . . . 76 LYS N . 11556 1 253 . 1 1 77 77 SER H H 1 7.195 0.002 . 1 . . . . 77 SER H . 11556 1 254 . 1 1 77 77 SER CA C 13 56.226 0.000 . 1 . . . . 77 SER CA . 11556 1 255 . 1 1 77 77 SER CB C 13 67.658 0.000 . 1 . . . . 77 SER CB . 11556 1 256 . 1 1 77 77 SER N N 15 112.288 0.008 . 1 . . . . 77 SER N . 11556 1 257 . 1 1 78 78 VAL H H 1 8.730 0.003 . 1 . . . . 78 VAL H . 11556 1 258 . 1 1 78 78 VAL CA C 13 66.855 0.095 . 1 . . . . 78 VAL CA . 11556 1 259 . 1 1 78 78 VAL CB C 13 31.587 0.000 . 1 . . . . 78 VAL CB . 11556 1 260 . 1 1 78 78 VAL N N 15 123.005 0.023 . 1 . . . . 78 VAL N . 11556 1 261 . 1 1 79 79 ASP H H 1 8.293 0.002 . 1 . . . . 79 ASP H . 11556 1 262 . 1 1 79 79 ASP CA C 13 57.695 0.000 . 1 . . . . 79 ASP CA . 11556 1 263 . 1 1 79 79 ASP CB C 13 40.131 0.000 . 1 . . . . 79 ASP CB . 11556 1 264 . 1 1 79 79 ASP N N 15 117.722 0.014 . 1 . . . . 79 ASP N . 11556 1 265 . 1 1 80 80 GLU H H 1 7.737 0.001 . 1 . . . . 80 GLU H . 11556 1 266 . 1 1 80 80 GLU CA C 13 59.003 0.000 . 1 . . . . 80 GLU CA . 11556 1 267 . 1 1 80 80 GLU CB C 13 30.968 0.000 . 1 . . . . 80 GLU CB . 11556 1 268 . 1 1 80 80 GLU N N 15 120.409 0.001 . 1 . . . . 80 GLU N . 11556 1 269 . 1 1 81 81 ALA H H 1 8.212 0.003 . 1 . . . . 81 ALA H . 11556 1 270 . 1 1 81 81 ALA CA C 13 55.729 0.000 . 1 . . . . 81 ALA CA . 11556 1 271 . 1 1 81 81 ALA CB C 13 18.074 0.000 . 1 . . . . 81 ALA CB . 11556 1 272 . 1 1 81 81 ALA N N 15 122.485 0.007 . 1 . . . . 81 ALA N . 11556 1 273 . 1 1 82 82 ILE H H 1 8.030 0.001 . 1 . . . . 82 ILE H . 11556 1 274 . 1 1 82 82 ILE CA C 13 66.081 0.000 . 1 . . . . 82 ILE CA . 11556 1 275 . 1 1 82 82 ILE CB C 13 38.508 0.000 . 1 . . . . 82 ILE CB . 11556 1 276 . 1 1 82 82 ILE N N 15 116.321 0.018 . 1 . . . . 82 ILE N . 11556 1 277 . 1 1 83 83 ALA H H 1 7.985 0.002 . 1 . . . . 83 ALA H . 11556 1 278 . 1 1 83 83 ALA CA C 13 55.260 0.000 . 1 . . . . 83 ALA CA . 11556 1 279 . 1 1 83 83 ALA CB C 13 17.589 0.000 . 1 . . . . 83 ALA CB . 11556 1 280 . 1 1 83 83 ALA N N 15 123.838 0.010 . 1 . . . . 83 ALA N . 11556 1 281 . 1 1 84 84 ALA H H 1 7.950 0.001 . 1 . . . . 84 ALA H . 11556 1 282 . 1 1 84 84 ALA CA C 13 53.799 0.000 . 1 . . . . 84 ALA CA . 11556 1 283 . 1 1 84 84 ALA CB C 13 18.322 0.000 . 1 . . . . 84 ALA CB . 11556 1 284 . 1 1 84 84 ALA N N 15 119.157 0.002 . 1 . . . . 84 ALA N . 11556 1 285 . 1 1 85 85 CYS H H 1 7.378 0.001 . 1 . . . . 85 CYS H . 11556 1 286 . 1 1 85 85 CYS CA C 13 62.196 0.000 . 1 . . . . 85 CYS CA . 11556 1 287 . 1 1 85 85 CYS CB C 13 27.881 0.000 . 1 . . . . 85 CYS CB . 11556 1 288 . 1 1 85 85 CYS N N 15 114.496 0.005 . 1 . . . . 85 CYS N . 11556 1 289 . 1 1 86 86 GLY H H 1 7.157 0.002 . 1 . . . . 86 GLY H . 11556 1 290 . 1 1 86 86 GLY CA C 13 45.376 0.000 . 1 . . . . 86 GLY CA . 11556 1 291 . 1 1 86 86 GLY N N 15 103.405 0.030 . 1 . . . . 86 GLY N . 11556 1 292 . 1 1 87 87 ASP H H 1 8.418 0.004 . 1 . . . . 87 ASP H . 11556 1 293 . 1 1 87 87 ASP CA C 13 53.819 0.000 . 1 . . . . 87 ASP CA . 11556 1 294 . 1 1 87 87 ASP CB C 13 39.575 0.000 . 1 . . . . 87 ASP CB . 11556 1 295 . 1 1 87 87 ASP N N 15 122.327 0.000 . 1 . . . . 87 ASP N . 11556 1 296 . 1 1 88 88 VAL H H 1 7.194 0.001 . 1 . . . . 88 VAL H . 11556 1 297 . 1 1 88 88 VAL CA C 13 58.498 0.000 . 1 . . . . 88 VAL CA . 11556 1 298 . 1 1 88 88 VAL CB C 13 31.961 0.000 . 1 . . . . 88 VAL CB . 11556 1 299 . 1 1 88 88 VAL N N 15 114.793 0.007 . 1 . . . . 88 VAL N . 11556 1 300 . 1 1 89 89 PRO CA C 13 64.892 0.000 . 1 . . . . 89 PRO CA . 11556 1 301 . 1 1 89 89 PRO CB C 13 32.304 0.000 . 1 . . . . 89 PRO CB . 11556 1 302 . 1 1 90 90 GLU H H 1 7.716 0.002 . 1 . . . . 90 GLU H . 11556 1 303 . 1 1 90 90 GLU CA C 13 56.028 0.000 . 1 . . . . 90 GLU CA . 11556 1 304 . 1 1 90 90 GLU CB C 13 32.896 0.000 . 1 . . . . 90 GLU CB . 11556 1 305 . 1 1 90 90 GLU N N 15 116.966 0.004 . 1 . . . . 90 GLU N . 11556 1 306 . 1 1 91 91 ILE H H 1 8.679 0.003 . 1 . . . . 91 ILE H . 11556 1 307 . 1 1 91 91 ILE CA C 13 61.330 0.000 . 1 . . . . 91 ILE CA . 11556 1 308 . 1 1 91 91 ILE CB C 13 41.612 0.000 . 1 . . . . 91 ILE CB . 11556 1 309 . 1 1 91 91 ILE N N 15 129.852 0.018 . 1 . . . . 91 ILE N . 11556 1 310 . 1 1 92 92 MET H H 1 8.013 0.003 . 1 . . . . 92 MET H . 11556 1 311 . 1 1 92 92 MET CA C 13 52.023 0.000 . 1 . . . . 92 MET CA . 11556 1 312 . 1 1 92 92 MET CB C 13 30.418 0.000 . 1 . . . . 92 MET CB . 11556 1 313 . 1 1 92 92 MET N N 15 121.888 0.005 . 1 . . . . 92 MET N . 11556 1 314 . 1 1 93 93 VAL H H 1 9.220 0.001 . 1 . . . . 93 VAL H . 11556 1 315 . 1 1 93 93 VAL CA C 13 62.321 0.000 . 1 . . . . 93 VAL CA . 11556 1 316 . 1 1 93 93 VAL CB C 13 32.236 0.000 . 1 . . . . 93 VAL CB . 11556 1 317 . 1 1 93 93 VAL N N 15 124.611 0.005 . 1 . . . . 93 VAL N . 11556 1 318 . 1 1 94 94 ILE H H 1 8.834 0.004 . 1 . . . . 94 ILE H . 11556 1 319 . 1 1 94 94 ILE CA C 13 60.904 0.023 . 1 . . . . 94 ILE CA . 11556 1 320 . 1 1 94 94 ILE CB C 13 39.234 0.043 . 1 . . . . 94 ILE CB . 11556 1 321 . 1 1 94 94 ILE N N 15 118.311 0.021 . 1 . . . . 94 ILE N . 11556 1 322 . 1 1 95 95 GLY H H 1 6.147 0.003 . 1 . . . . 95 GLY H . 11556 1 323 . 1 1 95 95 GLY CA C 13 41.990 0.000 . 1 . . . . 95 GLY CA . 11556 1 324 . 1 1 95 95 GLY N N 15 104.841 0.019 . 1 . . . . 95 GLY N . 11556 1 325 . 1 1 96 96 GLY H H 1 7.702 0.002 . 1 . . . . 96 GLY H . 11556 1 326 . 1 1 96 96 GLY CA C 13 46.298 0.000 . 1 . . . . 96 GLY CA . 11556 1 327 . 1 1 96 96 GLY N N 15 108.670 0.000 . 1 . . . . 96 GLY N . 11556 1 328 . 1 1 98 98 ARG CA C 13 58.453 0.000 . 1 . . . . 98 ARG CA . 11556 1 329 . 1 1 98 98 ARG CB C 13 29.704 0.000 . 1 . . . . 98 ARG CB . 11556 1 330 . 1 1 99 99 VAL H H 1 7.344 0.002 . 1 . . . . 99 VAL H . 11556 1 331 . 1 1 99 99 VAL CA C 13 66.942 0.000 . 1 . . . . 99 VAL CA . 11556 1 332 . 1 1 99 99 VAL CB C 13 31.624 0.000 . 1 . . . . 99 VAL CB . 11556 1 333 . 1 1 99 99 VAL N N 15 120.805 0.007 . 1 . . . . 99 VAL N . 11556 1 334 . 1 1 100 100 TYR H H 1 8.727 0.002 . 1 . . . . 100 TYR H . 11556 1 335 . 1 1 100 100 TYR CA C 13 60.593 0.000 . 1 . . . . 100 TYR CA . 11556 1 336 . 1 1 100 100 TYR CB C 13 37.390 0.000 . 1 . . . . 100 TYR CB . 11556 1 337 . 1 1 100 100 TYR N N 15 118.294 0.006 . 1 . . . . 100 TYR N . 11556 1 338 . 1 1 101 101 GLU H H 1 8.141 0.001 . 1 . . . . 101 GLU H . 11556 1 339 . 1 1 101 101 GLU CA C 13 59.799 0.000 . 1 . . . . 101 GLU CA . 11556 1 340 . 1 1 101 101 GLU CB C 13 29.913 0.000 . 1 . . . . 101 GLU CB . 11556 1 341 . 1 1 101 101 GLU N N 15 116.871 0.009 . 1 . . . . 101 GLU N . 11556 1 342 . 1 1 102 102 GLN H H 1 7.783 0.003 . 1 . . . . 102 GLN H . 11556 1 343 . 1 1 102 102 GLN CA C 13 58.538 0.000 . 1 . . . . 102 GLN CA . 11556 1 344 . 1 1 102 102 GLN CB C 13 30.197 0.000 . 1 . . . . 102 GLN CB . 11556 1 345 . 1 1 102 102 GLN N N 15 115.368 0.017 . 1 . . . . 102 GLN N . 11556 1 346 . 1 1 103 103 PHE H H 1 7.816 0.003 . 1 . . . . 103 PHE H . 11556 1 347 . 1 1 103 103 PHE CA C 13 60.423 0.000 . 1 . . . . 103 PHE CA . 11556 1 348 . 1 1 103 103 PHE CB C 13 42.050 0.000 . 1 . . . . 103 PHE CB . 11556 1 349 . 1 1 103 103 PHE N N 15 112.582 0.008 . 1 . . . . 103 PHE N . 11556 1 350 . 1 1 104 104 LEU H H 1 8.268 0.002 . 1 . . . . 104 LEU H . 11556 1 351 . 1 1 104 104 LEU CA C 13 60.694 0.000 . 1 . . . . 104 LEU CA . 11556 1 352 . 1 1 104 104 LEU CB C 13 38.679 0.000 . 1 . . . . 104 LEU CB . 11556 1 353 . 1 1 104 104 LEU N N 15 123.587 0.015 . 1 . . . . 104 LEU N . 11556 1 354 . 1 1 105 105 PRO CA C 13 65.722 0.000 . 1 . . . . 105 PRO CA . 11556 1 355 . 1 1 105 105 PRO CB C 13 31.526 0.000 . 1 . . . . 105 PRO CB . 11556 1 356 . 1 1 106 106 LYS H H 1 7.467 0.003 . 1 . . . . 106 LYS H . 11556 1 357 . 1 1 106 106 LYS CA C 13 55.124 0.000 . 1 . . . . 106 LYS CA . 11556 1 358 . 1 1 106 106 LYS CB C 13 34.565 0.000 . 1 . . . . 106 LYS CB . 11556 1 359 . 1 1 106 106 LYS N N 15 112.596 0.009 . 1 . . . . 106 LYS N . 11556 1 360 . 1 1 107 107 ALA H H 1 7.985 0.003 . 1 . . . . 107 ALA H . 11556 1 361 . 1 1 107 107 ALA CA C 13 52.592 0.000 . 1 . . . . 107 ALA CA . 11556 1 362 . 1 1 107 107 ALA CB C 13 21.094 0.000 . 1 . . . . 107 ALA CB . 11556 1 363 . 1 1 107 107 ALA N N 15 122.736 0.004 . 1 . . . . 107 ALA N . 11556 1 364 . 1 1 108 108 GLN H H 1 9.218 0.002 . 1 . . . . 108 GLN H . 11556 1 365 . 1 1 108 108 GLN CA C 13 56.004 0.000 . 1 . . . . 108 GLN CA . 11556 1 366 . 1 1 108 108 GLN CB C 13 32.024 0.000 . 1 . . . . 108 GLN CB . 11556 1 367 . 1 1 108 108 GLN N N 15 118.067 0.003 . 1 . . . . 108 GLN N . 11556 1 368 . 1 1 109 109 LYS H H 1 7.735 0.002 . 1 . . . . 109 LYS H . 11556 1 369 . 1 1 109 109 LYS CA C 13 56.341 0.000 . 1 . . . . 109 LYS CA . 11556 1 370 . 1 1 109 109 LYS CB C 13 36.871 0.000 . 1 . . . . 109 LYS CB . 11556 1 371 . 1 1 109 109 LYS N N 15 120.408 0.000 . 1 . . . . 109 LYS N . 11556 1 372 . 1 1 110 110 LEU H H 1 8.989 0.003 . 1 . . . . 110 LEU H . 11556 1 373 . 1 1 110 110 LEU CA C 13 53.082 0.000 . 1 . . . . 110 LEU CA . 11556 1 374 . 1 1 110 110 LEU CB C 13 44.715 0.000 . 1 . . . . 110 LEU CB . 11556 1 375 . 1 1 110 110 LEU N N 15 122.197 0.006 . 1 . . . . 110 LEU N . 11556 1 376 . 1 1 111 111 TYR H H 1 9.425 0.003 . 1 . . . . 111 TYR H . 11556 1 377 . 1 1 111 111 TYR CA C 13 56.057 0.000 . 1 . . . . 111 TYR CA . 11556 1 378 . 1 1 111 111 TYR CB C 13 38.733 0.000 . 1 . . . . 111 TYR CB . 11556 1 379 . 1 1 111 111 TYR N N 15 122.106 0.013 . 1 . . . . 111 TYR N . 11556 1 380 . 1 1 112 112 LEU H H 1 9.613 0.001 . 1 . . . . 112 LEU H . 11556 1 381 . 1 1 112 112 LEU CA C 13 52.928 0.000 . 1 . . . . 112 LEU CA . 11556 1 382 . 1 1 112 112 LEU CB C 13 44.715 0.000 . 1 . . . . 112 LEU CB . 11556 1 383 . 1 1 112 112 LEU N N 15 123.497 0.009 . 1 . . . . 112 LEU N . 11556 1 384 . 1 1 113 113 THR H H 1 8.045 0.003 . 1 . . . . 113 THR H . 11556 1 385 . 1 1 113 113 THR CA C 13 60.607 0.000 . 1 . . . . 113 THR CA . 11556 1 386 . 1 1 113 113 THR CB C 13 69.756 0.000 . 1 . . . . 113 THR CB . 11556 1 387 . 1 1 113 113 THR N N 15 117.869 0.084 . 1 . . . . 113 THR N . 11556 1 388 . 1 1 114 114 HIS H H 1 9.156 0.002 . 1 . . . . 114 HIS H . 11556 1 389 . 1 1 114 114 HIS CA C 13 54.534 0.000 . 1 . . . . 114 HIS CA . 11556 1 390 . 1 1 114 114 HIS CB C 13 29.712 0.000 . 1 . . . . 114 HIS CB . 11556 1 391 . 1 1 114 114 HIS N N 15 126.276 0.004 . 1 . . . . 114 HIS N . 11556 1 392 . 1 1 115 115 ILE H H 1 9.148 0.003 . 1 . . . . 115 ILE H . 11556 1 393 . 1 1 115 115 ILE CA C 13 61.483 0.000 . 1 . . . . 115 ILE CA . 11556 1 394 . 1 1 115 115 ILE CB C 13 39.341 0.000 . 1 . . . . 115 ILE CB . 11556 1 395 . 1 1 115 115 ILE N N 15 128.138 0.007 . 1 . . . . 115 ILE N . 11556 1 396 . 1 1 116 116 ASP H H 1 8.163 0.003 . 1 . . . . 116 ASP H . 11556 1 397 . 1 1 116 116 ASP CA C 13 53.948 0.000 . 1 . . . . 116 ASP CA . 11556 1 398 . 1 1 116 116 ASP CB C 13 38.997 0.000 . 1 . . . . 116 ASP CB . 11556 1 399 . 1 1 116 116 ASP N N 15 129.574 0.010 . 1 . . . . 116 ASP N . 11556 1 400 . 1 1 117 117 ALA H H 1 8.069 0.002 . 1 . . . . 117 ALA H . 11556 1 401 . 1 1 117 117 ALA CA C 13 51.229 0.000 . 1 . . . . 117 ALA CA . 11556 1 402 . 1 1 117 117 ALA CB C 13 21.815 0.000 . 1 . . . . 117 ALA CB . 11556 1 403 . 1 1 117 117 ALA N N 15 124.984 0.013 . 1 . . . . 117 ALA N . 11556 1 404 . 1 1 118 118 GLU H H 1 8.462 0.002 . 1 . . . . 118 GLU H . 11556 1 405 . 1 1 118 118 GLU CA C 13 55.864 0.016 . 1 . . . . 118 GLU CA . 11556 1 406 . 1 1 118 118 GLU CB C 13 30.005 0.000 . 1 . . . . 118 GLU CB . 11556 1 407 . 1 1 118 118 GLU N N 15 122.570 0.053 . 1 . . . . 118 GLU N . 11556 1 408 . 1 1 119 119 VAL H H 1 8.477 0.001 . 1 . . . . 119 VAL H . 11556 1 409 . 1 1 119 119 VAL CA C 13 60.023 0.000 . 1 . . . . 119 VAL CA . 11556 1 410 . 1 1 119 119 VAL CB C 13 35.404 0.000 . 1 . . . . 119 VAL CB . 11556 1 411 . 1 1 119 119 VAL N N 15 122.194 0.009 . 1 . . . . 119 VAL N . 11556 1 412 . 1 1 120 120 GLU H H 1 8.403 0.001 . 1 . . . . 120 GLU H . 11556 1 413 . 1 1 120 120 GLU CA C 13 56.042 0.000 . 1 . . . . 120 GLU CA . 11556 1 414 . 1 1 120 120 GLU CB C 13 29.899 0.000 . 1 . . . . 120 GLU CB . 11556 1 415 . 1 1 120 120 GLU N N 15 124.921 0.004 . 1 . . . . 120 GLU N . 11556 1 416 . 1 1 121 121 GLY H H 1 7.990 0.002 . 1 . . . . 121 GLY H . 11556 1 417 . 1 1 121 121 GLY CA C 13 45.453 0.000 . 1 . . . . 121 GLY CA . 11556 1 418 . 1 1 121 121 GLY N N 15 110.250 0.005 . 1 . . . . 121 GLY N . 11556 1 419 . 1 1 122 122 ASP H H 1 8.158 0.002 . 1 . . . . 122 ASP H . 11556 1 420 . 1 1 122 122 ASP CA C 13 53.921 0.000 . 1 . . . . 122 ASP CA . 11556 1 421 . 1 1 122 122 ASP CB C 13 42.243 0.000 . 1 . . . . 122 ASP CB . 11556 1 422 . 1 1 122 122 ASP N N 15 117.496 0.007 . 1 . . . . 122 ASP N . 11556 1 423 . 1 1 123 123 THR H H 1 8.029 0.002 . 1 . . . . 123 THR H . 11556 1 424 . 1 1 123 123 THR CA C 13 62.081 0.000 . 1 . . . . 123 THR CA . 11556 1 425 . 1 1 123 123 THR CB C 13 70.080 0.000 . 1 . . . . 123 THR CB . 11556 1 426 . 1 1 123 123 THR N N 15 115.597 0.004 . 1 . . . . 123 THR N . 11556 1 427 . 1 1 124 124 HIS H H 1 8.788 0.004 . 1 . . . . 124 HIS H . 11556 1 428 . 1 1 124 124 HIS CA C 13 54.157 0.000 . 1 . . . . 124 HIS CA . 11556 1 429 . 1 1 124 124 HIS CB C 13 31.683 0.000 . 1 . . . . 124 HIS CB . 11556 1 430 . 1 1 124 124 HIS N N 15 121.897 0.005 . 1 . . . . 124 HIS N . 11556 1 431 . 1 1 125 125 PHE H H 1 8.973 0.003 . 1 . . . . 125 PHE H . 11556 1 432 . 1 1 125 125 PHE CA C 13 57.667 0.000 . 1 . . . . 125 PHE CA . 11556 1 433 . 1 1 125 125 PHE CB C 13 40.638 0.000 . 1 . . . . 125 PHE CB . 11556 1 434 . 1 1 125 125 PHE N N 15 125.017 0.007 . 1 . . . . 125 PHE N . 11556 1 435 . 1 1 126 126 PRO CA C 13 62.769 0.000 . 1 . . . . 126 PRO CA . 11556 1 436 . 1 1 126 126 PRO CB C 13 31.947 0.000 . 1 . . . . 126 PRO CB . 11556 1 437 . 1 1 127 127 ASP H H 1 7.909 0.001 . 1 . . . . 127 ASP H . 11556 1 438 . 1 1 127 127 ASP CA C 13 55.093 0.000 . 1 . . . . 127 ASP CA . 11556 1 439 . 1 1 127 127 ASP CB C 13 41.058 0.000 . 1 . . . . 127 ASP CB . 11556 1 440 . 1 1 127 127 ASP N N 15 117.975 0.026 . 1 . . . . 127 ASP N . 11556 1 441 . 1 1 128 128 TYR H H 1 7.172 0.000 . 1 . . . . 128 TYR H . 11556 1 442 . 1 1 128 128 TYR CA C 13 55.013 0.000 . 1 . . . . 128 TYR CA . 11556 1 443 . 1 1 128 128 TYR CB C 13 39.034 0.000 . 1 . . . . 128 TYR CB . 11556 1 444 . 1 1 128 128 TYR N N 15 118.123 0.003 . 1 . . . . 128 TYR N . 11556 1 445 . 1 1 129 129 GLU H H 1 8.876 0.003 . 1 . . . . 129 GLU H . 11556 1 446 . 1 1 129 129 GLU CA C 13 53.466 0.000 . 1 . . . . 129 GLU CA . 11556 1 447 . 1 1 129 129 GLU CB C 13 29.390 0.000 . 1 . . . . 129 GLU CB . 11556 1 448 . 1 1 129 129 GLU N N 15 123.992 0.016 . 1 . . . . 129 GLU N . 11556 1 449 . 1 1 130 130 PRO CA C 13 65.818 0.000 . 1 . . . . 130 PRO CA . 11556 1 450 . 1 1 130 130 PRO CB C 13 32.216 0.000 . 1 . . . . 130 PRO CB . 11556 1 451 . 1 1 131 131 ASP H H 1 8.706 0.003 . 1 . . . . 131 ASP H . 11556 1 452 . 1 1 131 131 ASP CA C 13 56.195 0.000 . 1 . . . . 131 ASP CA . 11556 1 453 . 1 1 131 131 ASP CB C 13 40.036 0.000 . 1 . . . . 131 ASP CB . 11556 1 454 . 1 1 131 131 ASP N N 15 114.430 0.042 . 1 . . . . 131 ASP N . 11556 1 455 . 1 1 132 132 ASP H H 1 8.007 0.001 . 1 . . . . 132 ASP H . 11556 1 456 . 1 1 132 132 ASP CA C 13 54.851 0.000 . 1 . . . . 132 ASP CA . 11556 1 457 . 1 1 132 132 ASP CB C 13 42.248 0.000 . 1 . . . . 132 ASP CB . 11556 1 458 . 1 1 132 132 ASP N N 15 117.533 0.008 . 1 . . . . 132 ASP N . 11556 1 459 . 1 1 133 133 TRP H H 1 7.611 0.003 . 1 . . . . 133 TRP H . 11556 1 460 . 1 1 133 133 TRP CA C 13 56.320 0.000 . 1 . . . . 133 TRP CA . 11556 1 461 . 1 1 133 133 TRP CB C 13 33.537 0.000 . 1 . . . . 133 TRP CB . 11556 1 462 . 1 1 133 133 TRP N N 15 119.504 0.009 . 1 . . . . 133 TRP N . 11556 1 463 . 1 1 134 134 GLU H H 1 9.399 0.002 . 1 . . . . 134 GLU H . 11556 1 464 . 1 1 134 134 GLU CA C 13 54.339 0.000 . 1 . . . . 134 GLU CA . 11556 1 465 . 1 1 134 134 GLU CB C 13 32.743 0.000 . 1 . . . . 134 GLU CB . 11556 1 466 . 1 1 134 134 GLU N N 15 122.992 0.005 . 1 . . . . 134 GLU N . 11556 1 467 . 1 1 135 135 SER H H 1 8.957 0.004 . 1 . . . . 135 SER H . 11556 1 468 . 1 1 135 135 SER CA C 13 58.985 0.000 . 1 . . . . 135 SER CA . 11556 1 469 . 1 1 135 135 SER CB C 13 62.220 0.000 . 1 . . . . 135 SER CB . 11556 1 470 . 1 1 135 135 SER N N 15 121.463 0.046 . 1 . . . . 135 SER N . 11556 1 471 . 1 1 136 136 VAL H H 1 8.923 0.000 . 1 . . . . 136 VAL H . 11556 1 472 . 1 1 136 136 VAL CA C 13 61.258 0.017 . 1 . . . . 136 VAL CA . 11556 1 473 . 1 1 136 136 VAL CB C 13 32.635 0.000 . 1 . . . . 136 VAL CB . 11556 1 474 . 1 1 136 136 VAL N N 15 121.878 0.000 . 1 . . . . 136 VAL N . 11556 1 475 . 1 1 137 137 PHE H H 1 7.835 0.002 . 1 . . . . 137 PHE H . 11556 1 476 . 1 1 137 137 PHE CA C 13 58.511 0.000 . 1 . . . . 137 PHE CA . 11556 1 477 . 1 1 137 137 PHE CB C 13 43.032 0.000 . 1 . . . . 137 PHE CB . 11556 1 478 . 1 1 137 137 PHE N N 15 123.516 0.007 . 1 . . . . 137 PHE N . 11556 1 479 . 1 1 138 138 SER H H 1 7.488 0.002 . 1 . . . . 138 SER H . 11556 1 480 . 1 1 138 138 SER CA C 13 57.086 0.000 . 1 . . . . 138 SER CA . 11556 1 481 . 1 1 138 138 SER CB C 13 64.804 0.000 . 1 . . . . 138 SER CB . 11556 1 482 . 1 1 138 138 SER N N 15 119.895 0.006 . 1 . . . . 138 SER N . 11556 1 483 . 1 1 139 139 GLU H H 1 8.613 0.002 . 1 . . . . 139 GLU H . 11556 1 484 . 1 1 139 139 GLU CA C 13 56.589 0.000 . 1 . . . . 139 GLU CA . 11556 1 485 . 1 1 139 139 GLU CB C 13 35.035 0.000 . 1 . . . . 139 GLU CB . 11556 1 486 . 1 1 139 139 GLU N N 15 125.667 0.007 . 1 . . . . 139 GLU N . 11556 1 487 . 1 1 140 140 PHE H H 1 8.548 0.002 . 1 . . . . 140 PHE H . 11556 1 488 . 1 1 140 140 PHE CA C 13 58.729 0.000 . 1 . . . . 140 PHE CA . 11556 1 489 . 1 1 140 140 PHE CB C 13 40.632 0.000 . 1 . . . . 140 PHE CB . 11556 1 490 . 1 1 140 140 PHE N N 15 128.994 0.001 . 1 . . . . 140 PHE N . 11556 1 491 . 1 1 141 141 HIS H H 1 7.940 0.002 . 1 . . . . 141 HIS H . 11556 1 492 . 1 1 141 141 HIS CA C 13 54.187 0.000 . 1 . . . . 141 HIS CA . 11556 1 493 . 1 1 141 141 HIS CB C 13 31.290 0.000 . 1 . . . . 141 HIS CB . 11556 1 494 . 1 1 141 141 HIS N N 15 123.194 0.024 . 1 . . . . 141 HIS N . 11556 1 495 . 1 1 142 142 ASP H H 1 7.901 0.002 . 1 . . . . 142 ASP H . 11556 1 496 . 1 1 142 142 ASP CA C 13 53.389 0.000 . 1 . . . . 142 ASP CA . 11556 1 497 . 1 1 142 142 ASP CB C 13 42.617 0.000 . 1 . . . . 142 ASP CB . 11556 1 498 . 1 1 142 142 ASP N N 15 120.492 0.012 . 1 . . . . 142 ASP N . 11556 1 499 . 1 1 143 143 ALA H H 1 8.018 0.005 . 1 . . . . 143 ALA H . 11556 1 500 . 1 1 143 143 ALA CA C 13 53.102 0.000 . 1 . . . . 143 ALA CA . 11556 1 501 . 1 1 143 143 ALA CB C 13 18.203 0.000 . 1 . . . . 143 ALA CB . 11556 1 502 . 1 1 143 143 ALA N N 15 122.784 0.023 . 1 . . . . 143 ALA N . 11556 1 503 . 1 1 144 144 ASP H H 1 8.999 0.001 . 1 . . . . 144 ASP H . 11556 1 504 . 1 1 144 144 ASP CA C 13 53.295 0.000 . 1 . . . . 144 ASP CA . 11556 1 505 . 1 1 144 144 ASP CB C 13 41.342 0.000 . 1 . . . . 144 ASP CB . 11556 1 506 . 1 1 144 144 ASP N N 15 121.062 0.004 . 1 . . . . 144 ASP N . 11556 1 507 . 1 1 145 145 ALA H H 1 8.039 0.000 . 1 . . . . 145 ALA H . 11556 1 508 . 1 1 145 145 ALA CA C 13 54.779 0.000 . 1 . . . . 145 ALA CA . 11556 1 509 . 1 1 145 145 ALA CB C 13 18.522 0.000 . 1 . . . . 145 ALA CB . 11556 1 510 . 1 1 145 145 ALA N N 15 117.592 0.000 . 1 . . . . 145 ALA N . 11556 1 511 . 1 1 146 146 GLN H H 1 8.045 0.001 . 1 . . . . 146 GLN H . 11556 1 512 . 1 1 146 146 GLN CA C 13 56.902 0.000 . 1 . . . . 146 GLN CA . 11556 1 513 . 1 1 146 146 GLN CB C 13 31.119 0.000 . 1 . . . . 146 GLN CB . 11556 1 514 . 1 1 146 146 GLN N N 15 113.399 0.004 . 1 . . . . 146 GLN N . 11556 1 515 . 1 1 147 147 ASN H H 1 8.229 0.004 . 1 . . . . 147 ASN H . 11556 1 516 . 1 1 147 147 ASN CA C 13 52.981 0.013 . 1 . . . . 147 ASN CA . 11556 1 517 . 1 1 147 147 ASN CB C 13 41.241 0.000 . 1 . . . . 147 ASN CB . 11556 1 518 . 1 1 147 147 ASN N N 15 119.332 0.132 . 1 . . . . 147 ASN N . 11556 1 519 . 1 1 148 148 SER H H 1 8.720 0.006 . 1 . . . . 148 SER H . 11556 1 520 . 1 1 148 148 SER CA C 13 62.433 0.000 . 1 . . . . 148 SER CA . 11556 1 521 . 1 1 148 148 SER CB C 13 64.408 0.000 . 1 . . . . 148 SER CB . 11556 1 522 . 1 1 148 148 SER N N 15 117.525 0.011 . 1 . . . . 148 SER N . 11556 1 523 . 1 1 149 149 HIS H H 1 7.139 0.001 . 1 . . . . 149 HIS H . 11556 1 524 . 1 1 149 149 HIS CA C 13 55.841 0.000 . 1 . . . . 149 HIS CA . 11556 1 525 . 1 1 149 149 HIS CB C 13 35.747 0.000 . 1 . . . . 149 HIS CB . 11556 1 526 . 1 1 149 149 HIS N N 15 119.389 0.015 . 1 . . . . 149 HIS N . 11556 1 527 . 1 1 150 150 SER H H 1 8.489 0.003 . 1 . . . . 150 SER H . 11556 1 528 . 1 1 150 150 SER CA C 13 58.712 0.000 . 1 . . . . 150 SER CA . 11556 1 529 . 1 1 150 150 SER CB C 13 64.426 0.000 . 1 . . . . 150 SER CB . 11556 1 530 . 1 1 150 150 SER N N 15 112.875 0.008 . 1 . . . . 150 SER N . 11556 1 531 . 1 1 151 151 TYR H H 1 7.608 0.001 . 1 . . . . 151 TYR H . 11556 1 532 . 1 1 151 151 TYR CA C 13 54.885 0.000 . 1 . . . . 151 TYR CA . 11556 1 533 . 1 1 151 151 TYR CB C 13 39.164 0.000 . 1 . . . . 151 TYR CB . 11556 1 534 . 1 1 151 151 TYR N N 15 115.004 0.016 . 1 . . . . 151 TYR N . 11556 1 535 . 1 1 152 152 CYS H H 1 8.223 0.001 . 1 . . . . 152 CYS H . 11556 1 536 . 1 1 152 152 CYS CA C 13 55.088 0.000 . 1 . . . . 152 CYS CA . 11556 1 537 . 1 1 152 152 CYS CB C 13 30.080 0.000 . 1 . . . . 152 CYS CB . 11556 1 538 . 1 1 152 152 CYS N N 15 118.608 0.005 . 1 . . . . 152 CYS N . 11556 1 539 . 1 1 153 153 PHE H H 1 8.356 0.002 . 1 . . . . 153 PHE H . 11556 1 540 . 1 1 153 153 PHE CA C 13 55.416 0.000 . 1 . . . . 153 PHE CA . 11556 1 541 . 1 1 153 153 PHE CB C 13 40.526 0.000 . 1 . . . . 153 PHE CB . 11556 1 542 . 1 1 153 153 PHE N N 15 128.198 0.007 . 1 . . . . 153 PHE N . 11556 1 543 . 1 1 154 154 GLU H H 1 9.666 0.001 . 1 . . . . 154 GLU H . 11556 1 544 . 1 1 154 154 GLU CA C 13 54.999 0.000 . 1 . . . . 154 GLU CA . 11556 1 545 . 1 1 154 154 GLU CB C 13 34.608 0.000 . 1 . . . . 154 GLU CB . 11556 1 546 . 1 1 154 154 GLU N N 15 123.999 0.011 . 1 . . . . 154 GLU N . 11556 1 547 . 1 1 155 155 ILE H H 1 8.650 0.002 . 1 . . . . 155 ILE H . 11556 1 548 . 1 1 155 155 ILE CA C 13 60.266 0.000 . 1 . . . . 155 ILE CA . 11556 1 549 . 1 1 155 155 ILE CB C 13 40.644 0.000 . 1 . . . . 155 ILE CB . 11556 1 550 . 1 1 155 155 ILE N N 15 124.105 0.010 . 1 . . . . 155 ILE N . 11556 1 551 . 1 1 156 156 LEU H H 1 9.156 0.003 . 1 . . . . 156 LEU H . 11556 1 552 . 1 1 156 156 LEU CA C 13 53.776 0.000 . 1 . . . . 156 LEU CA . 11556 1 553 . 1 1 156 156 LEU CB C 13 45.891 0.000 . 1 . . . . 156 LEU CB . 11556 1 554 . 1 1 156 156 LEU N N 15 126.201 0.065 . 1 . . . . 156 LEU N . 11556 1 555 . 1 1 157 157 GLU H H 1 9.256 0.001 . 1 . . . . 157 GLU H . 11556 1 556 . 1 1 157 157 GLU CA C 13 54.742 0.000 . 1 . . . . 157 GLU CA . 11556 1 557 . 1 1 157 157 GLU CB C 13 33.758 0.000 . 1 . . . . 157 GLU CB . 11556 1 558 . 1 1 157 157 GLU N N 15 119.984 0.008 . 1 . . . . 157 GLU N . 11556 1 559 . 1 1 158 158 ARG H H 1 8.067 0.003 . 1 . . . . 158 ARG H . 11556 1 560 . 1 1 158 158 ARG CA C 13 57.122 0.000 . 1 . . . . 158 ARG CA . 11556 1 561 . 1 1 158 158 ARG CB C 13 30.483 0.000 . 1 . . . . 158 ARG CB . 11556 1 562 . 1 1 158 158 ARG N N 15 127.096 0.004 . 1 . . . . 158 ARG N . 11556 1 563 . 1 1 159 159 ARG H H 1 7.960 0.001 . 1 . . . . 159 ARG H . 11556 1 564 . 1 1 159 159 ARG CA C 13 58.522 0.000 . 1 . . . . 159 ARG CA . 11556 1 565 . 1 1 159 159 ARG CB C 13 30.964 0.000 . 1 . . . . 159 ARG CB . 11556 1 566 . 1 1 159 159 ARG N N 15 131.655 0.021 . 1 . . . . 159 ARG N . 11556 1 stop_ save_