data_18585 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18585 _Entry.Title ; Griffithsin assignment ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-07-09 _Entry.Accession_date 2012-07-09 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _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 Jie Xue . . . 18585 2 Yongguang Gao . . . 18585 3 Patricia LiWang . . . 18585 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18585 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 244 18585 '15N chemical shifts' 107 18585 '1H chemical shifts' 107 18585 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 . . 2013-02-19 2012-07-09 update BMRB 'update entry citation' 18585 1 . . 2012-08-21 2012-07-09 original author 'original release' 18585 stop_ save_ ############### # Citations # ############### save_GRFT_assignment _Citation.Sf_category citations _Citation.Sf_framecode GRFT_assignment _Citation.Entry_ID 18585 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22827601 _Citation.Full_citation . _Citation.Title 'The role of individual carbohydrate-binding sites in the function of the potent anti-HIV lectin griffithsin.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Mol. Pharm.' _Citation.Journal_name_full 'Molecular pharmaceutics' _Citation.Journal_volume 9 _Citation.Journal_issue 9 _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 2613 _Citation.Page_last 2625 _Citation.Year 2012 _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 Jie Xue . . . 18585 1 2 Yongguang Gao . . . 18585 1 3 Bart Hoorelbeke . . . 18585 1 4 Ioannis Kagiampakis . . . 18585 1 5 Bo Zhao . . . 18585 1 6 Borries Demeler . . . 18585 1 7 Jan Balzarini . . . 18585 1 8 Patricia Liwang . J. . 18585 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'GRFT assignment' 18585 1 NMR 18585 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18585 _Assembly.ID 1 _Assembly.Name 'Griffithsin (GRFT)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 14687 _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 GRFT 1 $Griffithsin_(GRFT) A . yes recombinant no no . . . 18585 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Griffithsin_(GRFT) _Entity.Sf_category entity _Entity.Sf_framecode Griffithsin_(GRFT) _Entity.Entry_ID 18585 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Griffithsin_(GRFT) _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 ; MGGSSHHHHHHSSGLVPRGS LTHRKFGGSGGSPFSGLSSI AVRSGSYLDAIIIDGVHHGG SGGNLSPTFTFGSGEYISNM TIRSGDYIDNISFETNMGRR FGPYGGSGGSANTLSNVKVI QINGSAGDYLDSLDIYYEQY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 140 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Amino acid analysis of GRFT failed to identify amino acid 31, the recombinant production of biologically active GRFT use alanine at 31 position.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 18576 . GRFT . . . . . 100.00 140 100.00 100.00 5.58e-91 . . . . 18585 1 2 no PDB 2GTY . "Crystal Structure Of Unliganded Griffithsin" . . . . . 86.43 122 100.00 100.00 8.62e-77 . . . . 18585 1 3 no PDB 2GUC . "Crystal Structure Of A Complex Of Griffithsin With Mannose At 1.78 A Resolution." . . . . . 86.43 122 100.00 100.00 8.62e-77 . . . . 18585 1 4 no PDB 2GUD . "Crystal Structure Of A Complex Of Griffithsin With Mannose At 0.94 A Resolution" . . . . . 86.43 122 100.00 100.00 8.62e-77 . . . . 18585 1 5 no PDB 2GUE . "Crystal Structure Of A Complex Of Griffithsin With N-Acetylglucosamine" . . . . . 86.43 122 100.00 100.00 8.62e-77 . . . . 18585 1 6 no PDB 2GUX . "Selenomethionine Derivative Of Griffithsin" . . . . . 98.57 138 98.55 98.55 3.91e-87 . . . . 18585 1 7 no PDB 2HYQ . "Crystal Structure Of A Complex Of Griffithsin With 6alpha-Mannobiose" . . . . . 86.43 122 100.00 100.00 8.62e-77 . . . . 18585 1 8 no PDB 2HYR . "Crystal Structure Of A Complex Of Griffithsin With Maltose" . . . . . 86.43 122 100.00 100.00 8.62e-77 . . . . 18585 1 9 no PDB 2NU5 . "Crystal Structure Of A Complex Of Griffithsin Cocrystallized With N- Acetylglucosamine" . . . . . 86.43 122 100.00 100.00 8.62e-77 . . . . 18585 1 10 no PDB 2NUO . "Crystal Structure Of A Complex Of Griffithsin With Glucose" . . . . . 86.43 122 100.00 100.00 8.62e-77 . . . . 18585 1 11 no PDB 3LKY . "Monomeric Griffithsin With A Single Gly-Ser Insertion" . . . . . 87.86 123 98.37 98.37 6.19e-75 . . . . 18585 1 12 no PDB 3LL2 . "Monomeric Griffithsin In Complex With A High-Mannose Branched Carbohydrate" . . . . . 87.86 123 97.56 97.56 9.46e-74 . . . . 18585 1 13 no GB AAW66484 . "griffithsin [synthetic construct]" . . . . . 86.43 121 100.00 100.00 8.35e-77 . . . . 18585 1 14 no GB AAW66485 . "His-tagged griffithsin [synthetic construct]" . . . . . 98.57 139 100.00 100.00 1.59e-89 . . . . 18585 1 15 no GB ACM42413 . "griffithsin [synthetic construct]" . . . . . 86.43 122 100.00 100.00 6.78e-77 . . . . 18585 1 16 no SP P84801 . "RecName: Full=Griffithsin; Short=GRFT [Griffithsia sp. Q66D336]" . . . . . 86.43 121 99.17 99.17 5.39e-76 . . . . 18585 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Griffithsin is a lectin that binds carbohydrate, in particular mannose. It could bind high mannose structure on HIV gp120, thus interfere HIV entry.' 18585 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 18585 1 2 . GLY . 18585 1 3 . GLY . 18585 1 4 . SER . 18585 1 5 . SER . 18585 1 6 . HIS . 18585 1 7 . HIS . 18585 1 8 . HIS . 18585 1 9 . HIS . 18585 1 10 . HIS . 18585 1 11 . HIS . 18585 1 12 . SER . 18585 1 13 . SER . 18585 1 14 . GLY . 18585 1 15 . LEU . 18585 1 16 . VAL . 18585 1 17 . PRO . 18585 1 18 . ARG . 18585 1 19 . GLY . 18585 1 20 1 SER . 18585 1 21 2 LEU . 18585 1 22 3 THR . 18585 1 23 4 HIS . 18585 1 24 5 ARG . 18585 1 25 6 LYS . 18585 1 26 7 PHE . 18585 1 27 8 GLY . 18585 1 28 9 GLY . 18585 1 29 10 SER . 18585 1 30 11 GLY . 18585 1 31 12 GLY . 18585 1 32 13 SER . 18585 1 33 14 PRO . 18585 1 34 15 PHE . 18585 1 35 16 SER . 18585 1 36 17 GLY . 18585 1 37 18 LEU . 18585 1 38 19 SER . 18585 1 39 20 SER . 18585 1 40 21 ILE . 18585 1 41 22 ALA . 18585 1 42 23 VAL . 18585 1 43 24 ARG . 18585 1 44 25 SER . 18585 1 45 26 GLY . 18585 1 46 27 SER . 18585 1 47 28 TYR . 18585 1 48 29 LEU . 18585 1 49 30 ASP . 18585 1 50 31 ALA . 18585 1 51 32 ILE . 18585 1 52 33 ILE . 18585 1 53 34 ILE . 18585 1 54 35 ASP . 18585 1 55 36 GLY . 18585 1 56 37 VAL . 18585 1 57 38 HIS . 18585 1 58 39 HIS . 18585 1 59 40 GLY . 18585 1 60 41 GLY . 18585 1 61 42 SER . 18585 1 62 43 GLY . 18585 1 63 44 GLY . 18585 1 64 45 ASN . 18585 1 65 46 LEU . 18585 1 66 47 SER . 18585 1 67 48 PRO . 18585 1 68 49 THR . 18585 1 69 50 PHE . 18585 1 70 51 THR . 18585 1 71 52 PHE . 18585 1 72 53 GLY . 18585 1 73 54 SER . 18585 1 74 55 GLY . 18585 1 75 56 GLU . 18585 1 76 57 TYR . 18585 1 77 58 ILE . 18585 1 78 59 SER . 18585 1 79 60 ASN . 18585 1 80 61 MET . 18585 1 81 62 THR . 18585 1 82 63 ILE . 18585 1 83 64 ARG . 18585 1 84 65 SER . 18585 1 85 66 GLY . 18585 1 86 67 ASP . 18585 1 87 68 TYR . 18585 1 88 69 ILE . 18585 1 89 70 ASP . 18585 1 90 71 ASN . 18585 1 91 72 ILE . 18585 1 92 73 SER . 18585 1 93 74 PHE . 18585 1 94 75 GLU . 18585 1 95 76 THR . 18585 1 96 77 ASN . 18585 1 97 78 MET . 18585 1 98 79 GLY . 18585 1 99 80 ARG . 18585 1 100 81 ARG . 18585 1 101 82 PHE . 18585 1 102 83 GLY . 18585 1 103 84 PRO . 18585 1 104 85 TYR . 18585 1 105 86 GLY . 18585 1 106 87 GLY . 18585 1 107 88 SER . 18585 1 108 89 GLY . 18585 1 109 90 GLY . 18585 1 110 91 SER . 18585 1 111 92 ALA . 18585 1 112 93 ASN . 18585 1 113 94 THR . 18585 1 114 95 LEU . 18585 1 115 96 SER . 18585 1 116 97 ASN . 18585 1 117 98 VAL . 18585 1 118 99 LYS . 18585 1 119 100 VAL . 18585 1 120 101 ILE . 18585 1 121 102 GLN . 18585 1 122 103 ILE . 18585 1 123 104 ASN . 18585 1 124 105 GLY . 18585 1 125 106 SER . 18585 1 126 107 ALA . 18585 1 127 108 GLY . 18585 1 128 109 ASP . 18585 1 129 110 TYR . 18585 1 130 111 LEU . 18585 1 131 112 ASP . 18585 1 132 113 SER . 18585 1 133 114 LEU . 18585 1 134 115 ASP . 18585 1 135 116 ILE . 18585 1 136 117 TYR . 18585 1 137 118 TYR . 18585 1 138 119 GLU . 18585 1 139 120 GLN . 18585 1 140 121 TYR . 18585 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 18585 1 . GLY 2 2 18585 1 . GLY 3 3 18585 1 . SER 4 4 18585 1 . SER 5 5 18585 1 . HIS 6 6 18585 1 . HIS 7 7 18585 1 . HIS 8 8 18585 1 . HIS 9 9 18585 1 . HIS 10 10 18585 1 . HIS 11 11 18585 1 . SER 12 12 18585 1 . SER 13 13 18585 1 . GLY 14 14 18585 1 . LEU 15 15 18585 1 . VAL 16 16 18585 1 . PRO 17 17 18585 1 . ARG 18 18 18585 1 . GLY 19 19 18585 1 . SER 20 20 18585 1 . LEU 21 21 18585 1 . THR 22 22 18585 1 . HIS 23 23 18585 1 . ARG 24 24 18585 1 . LYS 25 25 18585 1 . PHE 26 26 18585 1 . GLY 27 27 18585 1 . GLY 28 28 18585 1 . SER 29 29 18585 1 . GLY 30 30 18585 1 . GLY 31 31 18585 1 . SER 32 32 18585 1 . PRO 33 33 18585 1 . PHE 34 34 18585 1 . SER 35 35 18585 1 . GLY 36 36 18585 1 . LEU 37 37 18585 1 . SER 38 38 18585 1 . SER 39 39 18585 1 . ILE 40 40 18585 1 . ALA 41 41 18585 1 . VAL 42 42 18585 1 . ARG 43 43 18585 1 . SER 44 44 18585 1 . GLY 45 45 18585 1 . SER 46 46 18585 1 . TYR 47 47 18585 1 . LEU 48 48 18585 1 . ASP 49 49 18585 1 . ALA 50 50 18585 1 . ILE 51 51 18585 1 . ILE 52 52 18585 1 . ILE 53 53 18585 1 . ASP 54 54 18585 1 . GLY 55 55 18585 1 . VAL 56 56 18585 1 . HIS 57 57 18585 1 . HIS 58 58 18585 1 . GLY 59 59 18585 1 . GLY 60 60 18585 1 . SER 61 61 18585 1 . GLY 62 62 18585 1 . GLY 63 63 18585 1 . ASN 64 64 18585 1 . LEU 65 65 18585 1 . SER 66 66 18585 1 . PRO 67 67 18585 1 . THR 68 68 18585 1 . PHE 69 69 18585 1 . THR 70 70 18585 1 . PHE 71 71 18585 1 . GLY 72 72 18585 1 . SER 73 73 18585 1 . GLY 74 74 18585 1 . GLU 75 75 18585 1 . TYR 76 76 18585 1 . ILE 77 77 18585 1 . SER 78 78 18585 1 . ASN 79 79 18585 1 . MET 80 80 18585 1 . THR 81 81 18585 1 . ILE 82 82 18585 1 . ARG 83 83 18585 1 . SER 84 84 18585 1 . GLY 85 85 18585 1 . ASP 86 86 18585 1 . TYR 87 87 18585 1 . ILE 88 88 18585 1 . ASP 89 89 18585 1 . ASN 90 90 18585 1 . ILE 91 91 18585 1 . SER 92 92 18585 1 . PHE 93 93 18585 1 . GLU 94 94 18585 1 . THR 95 95 18585 1 . ASN 96 96 18585 1 . MET 97 97 18585 1 . GLY 98 98 18585 1 . ARG 99 99 18585 1 . ARG 100 100 18585 1 . PHE 101 101 18585 1 . GLY 102 102 18585 1 . PRO 103 103 18585 1 . TYR 104 104 18585 1 . GLY 105 105 18585 1 . GLY 106 106 18585 1 . SER 107 107 18585 1 . GLY 108 108 18585 1 . GLY 109 109 18585 1 . SER 110 110 18585 1 . ALA 111 111 18585 1 . ASN 112 112 18585 1 . THR 113 113 18585 1 . LEU 114 114 18585 1 . SER 115 115 18585 1 . ASN 116 116 18585 1 . VAL 117 117 18585 1 . LYS 118 118 18585 1 . VAL 119 119 18585 1 . ILE 120 120 18585 1 . GLN 121 121 18585 1 . ILE 122 122 18585 1 . ASN 123 123 18585 1 . GLY 124 124 18585 1 . SER 125 125 18585 1 . ALA 126 126 18585 1 . GLY 127 127 18585 1 . ASP 128 128 18585 1 . TYR 129 129 18585 1 . LEU 130 130 18585 1 . ASP 131 131 18585 1 . SER 132 132 18585 1 . LEU 133 133 18585 1 . ASP 134 134 18585 1 . ILE 135 135 18585 1 . TYR 136 136 18585 1 . TYR 137 137 18585 1 . GLU 138 138 18585 1 . GLN 139 139 18585 1 . TYR 140 140 18585 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 18585 _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 $Griffithsin_(GRFT) . 9606 organism . Griffithsia 'Red Algae' . . Eukaryota Protozoa Griffithsia . . . . . . . . . . . . . . . . . . . . . . 18585 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 18585 _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 $Griffithsin_(GRFT) . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . 'pET 15b' . . . 'pET15b is a bacteria expresson plasmid using T7 expression system' . . 18585 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_GRFT_in_20_mM_sodium_phosphate_pH_7 _Sample.Sf_category sample _Sample.Sf_framecode GRFT_in_20_mM_sodium_phosphate_pH_7 _Sample.Entry_ID 18585 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 0 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Griffithsin (GRFT)' '[U-100% 13C; U-100% 15N]' . . 1 $Griffithsin_(GRFT) . . 500 . . uM . . . . 18585 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18585 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18585 1 stop_ save_ ####################### # Sample conditions # ####################### save_GRFT_in_20_mM_sodium_phosphate_pH_7_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode GRFT_in_20_mM_sodium_phosphate_pH_7_conditions _Sample_condition_list.Entry_ID 18585 _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' 104 . mM 18585 1 pH 7 . pH 18585 1 pressure 1 . atm 18585 1 temperature 298 . K 18585 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY_NMR_view_PIPP_NMRPIPE _Software.Sf_category software _Software.Sf_framecode SPARKY_NMR_view_PIPP_NMRPIPE _Software.Entry_ID 18585 _Software.ID 1 _Software.Name SPARKY_NMR_view_PIPP_NMRPIPE _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18585 1 Garrett . . 18585 1 Goddard . . 18585 1 'Johnson, One Moon Scientific' . . 18585 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18585 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 18585 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'cryoprobe, four channel 600-MHz Bruker Avance III' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 18585 _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 Avance . 600 'cryoprobe, four channel 600-MHz Bruker Avance III' . . 18585 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 18585 _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 $GRFT_in_20_mM_sodium_phosphate_pH_7 isotropic . . 1 $GRFT_in_20_mM_sodium_phosphate_pH_7_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18585 1 2 '3D HNCO' no . . . . . . . . . . 1 $GRFT_in_20_mM_sodium_phosphate_pH_7 isotropic . . 1 $GRFT_in_20_mM_sodium_phosphate_pH_7_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18585 1 3 '3D HN(CA)CO' no . . . . . . . . . . 1 $GRFT_in_20_mM_sodium_phosphate_pH_7 isotropic . . 1 $GRFT_in_20_mM_sodium_phosphate_pH_7_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18585 1 4 '3D HNCACB' no . . . . . . . . . . 1 $GRFT_in_20_mM_sodium_phosphate_pH_7 isotropic . . 1 $GRFT_in_20_mM_sodium_phosphate_pH_7_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18585 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $GRFT_in_20_mM_sodium_phosphate_pH_7 isotropic . . 1 $GRFT_in_20_mM_sodium_phosphate_pH_7_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18585 1 6 '3D HNCA' no . . . . . . . . . . 1 $GRFT_in_20_mM_sodium_phosphate_pH_7 isotropic . . 1 $GRFT_in_20_mM_sodium_phosphate_pH_7_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18585 1 7 '3D HN(CO)CA' no . . . . . . . . . . 1 $GRFT_in_20_mM_sodium_phosphate_pH_7 isotropic . . 1 $GRFT_in_20_mM_sodium_phosphate_pH_7_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18585 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 18585 _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 internal indirect 0.25 . . . . . . . . . 18585 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 18585 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.10 . . . . . . . . . 18585 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 18585 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $GRFT_in_20_mM_sodium_phosphate_pH_7_conditions _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' . . . 18585 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 20 20 SER H H 1 7.904 . . 1 . . . . 1 SER H . 18585 1 2 . 1 1 20 20 SER C C 13 174.2 . . 1 . . . . 1 SER C . 18585 1 3 . 1 1 20 20 SER CA C 13 57.73 . . 1 . . . . 1 SER CA . 18585 1 4 . 1 1 20 20 SER N N 15 116.1 . . 1 . . . . 1 SER N . 18585 1 5 . 1 1 21 21 LEU H H 1 8.599 . . 1 . . . . 2 LEU H . 18585 1 6 . 1 1 21 21 LEU C C 13 175.4 . . 1 . . . . 2 LEU C . 18585 1 7 . 1 1 21 21 LEU CA C 13 55.36 . . 1 . . . . 2 LEU CA . 18585 1 8 . 1 1 21 21 LEU CB C 13 42.4 . . 1 . . . . 2 LEU CB . 18585 1 9 . 1 1 21 21 LEU N N 15 128.8 . . 1 . . . . 2 LEU N . 18585 1 10 . 1 1 22 22 THR H H 1 8.792 . . 1 . . . . 3 THR H . 18585 1 11 . 1 1 22 22 THR C C 13 170.9 . . 1 . . . . 3 THR C . 18585 1 12 . 1 1 22 22 THR CA C 13 60.27 . . 1 . . . . 3 THR CA . 18585 1 13 . 1 1 22 22 THR CB C 13 69.91 . . 1 . . . . 3 THR CB . 18585 1 14 . 1 1 22 22 THR N N 15 122.5 . . 1 . . . . 3 THR N . 18585 1 15 . 1 1 23 23 HIS H H 1 8.166 . . 1 . . . . 4 HIS H . 18585 1 16 . 1 1 23 23 HIS C C 13 173.2 . . 1 . . . . 4 HIS C . 18585 1 17 . 1 1 23 23 HIS CA C 13 53.49 . . 1 . . . . 4 HIS CA . 18585 1 18 . 1 1 23 23 HIS CB C 13 31.91 . . 1 . . . . 4 HIS CB . 18585 1 19 . 1 1 23 23 HIS N N 15 118.7 . . 1 . . . . 4 HIS N . 18585 1 20 . 1 1 24 24 ARG H H 1 8.307 . . 1 . . . . 5 ARG H . 18585 1 21 . 1 1 24 24 ARG C C 13 171.7 . . 1 . . . . 5 ARG C . 18585 1 22 . 1 1 24 24 ARG CA C 13 55.52 . . 1 . . . . 5 ARG CA . 18585 1 23 . 1 1 24 24 ARG N N 15 123.1 . . 1 . . . . 5 ARG N . 18585 1 24 . 1 1 25 25 LYS H H 1 7.895 . . 1 . . . . 6 LYS H . 18585 1 25 . 1 1 25 25 LYS C C 13 175.2 . . 1 . . . . 6 LYS C . 18585 1 26 . 1 1 25 25 LYS CA C 13 54.27 . . 1 . . . . 6 LYS CA . 18585 1 27 . 1 1 25 25 LYS N N 15 125.4 . . 1 . . . . 6 LYS N . 18585 1 28 . 1 1 26 26 PHE H H 1 9.216 . . 1 . . . . 7 PHE H . 18585 1 29 . 1 1 26 26 PHE C C 13 175 . . 1 . . . . 7 PHE C . 18585 1 30 . 1 1 26 26 PHE CA C 13 56.46 . . 1 . . . . 7 PHE CA . 18585 1 31 . 1 1 26 26 PHE CB C 13 42.59 . . 1 . . . . 7 PHE CB . 18585 1 32 . 1 1 26 26 PHE N N 15 125.7 . . 1 . . . . 7 PHE N . 18585 1 33 . 1 1 27 27 GLY H H 1 8.198 . . 1 . . . . 8 GLY H . 18585 1 34 . 1 1 27 27 GLY C C 13 174.5 . . 1 . . . . 8 GLY C . 18585 1 35 . 1 1 27 27 GLY CA C 13 43.85 . . 1 . . . . 8 GLY CA . 18585 1 36 . 1 1 27 27 GLY N N 15 109.7 . . 1 . . . . 8 GLY N . 18585 1 37 . 1 1 28 28 GLY H H 1 7.556 . . 1 . . . . 9 GLY H . 18585 1 38 . 1 1 28 28 GLY C C 13 175.5 . . 1 . . . . 9 GLY C . 18585 1 39 . 1 1 28 28 GLY CA C 13 44.75 . . 1 . . . . 9 GLY CA . 18585 1 40 . 1 1 28 28 GLY N N 15 109.2 . . 1 . . . . 9 GLY N . 18585 1 41 . 1 1 29 29 SER H H 1 8.495 . . 1 . . . . 10 SER H . 18585 1 42 . 1 1 29 29 SER C C 13 175.9 . . 1 . . . . 10 SER C . 18585 1 43 . 1 1 29 29 SER CA C 13 58.66 . . 1 . . . . 10 SER CA . 18585 1 44 . 1 1 29 29 SER CB C 13 64.51 . . 1 . . . . 10 SER CB . 18585 1 45 . 1 1 29 29 SER N N 15 113.7 . . 1 . . . . 10 SER N . 18585 1 46 . 1 1 30 30 GLY H H 1 8.495 . . 1 . . . . 11 GLY H . 18585 1 47 . 1 1 30 30 GLY C C 13 173.7 . . 1 . . . . 11 GLY C . 18585 1 48 . 1 1 30 30 GLY CA C 13 44.41 . . 1 . . . . 11 GLY CA . 18585 1 49 . 1 1 30 30 GLY N N 15 111.8 . . 1 . . . . 11 GLY N . 18585 1 50 . 1 1 31 31 GLY H H 1 7.997 . . 1 . . . . 12 GLY H . 18585 1 51 . 1 1 31 31 GLY C C 13 174.2 . . 1 . . . . 12 GLY C . 18585 1 52 . 1 1 31 31 GLY CA C 13 44.8 . . 1 . . . . 12 GLY CA . 18585 1 53 . 1 1 31 31 GLY N N 15 105.4 . . 1 . . . . 12 GLY N . 18585 1 54 . 1 1 32 32 SER H H 1 8.313 . . 1 . . . . 13 SER H . 18585 1 55 . 1 1 32 32 SER CA C 13 55.73 . . 1 . . . . 13 SER CA . 18585 1 56 . 1 1 32 32 SER CB C 13 63.89 . . 1 . . . . 13 SER CB . 18585 1 57 . 1 1 32 32 SER N N 15 115.9 . . 1 . . . . 13 SER N . 18585 1 58 . 1 1 34 34 PHE H H 1 8.69 . . 1 . . . . 15 PHE H . 18585 1 59 . 1 1 34 34 PHE C C 13 173.3 . . 1 . . . . 15 PHE C . 18585 1 60 . 1 1 34 34 PHE CA C 13 56.31 . . 1 . . . . 15 PHE CA . 18585 1 61 . 1 1 34 34 PHE CB C 13 42.93 . . 1 . . . . 15 PHE CB . 18585 1 62 . 1 1 34 34 PHE N N 15 119.1 . . 1 . . . . 15 PHE N . 18585 1 63 . 1 1 35 35 SER H H 1 8.535 . . 1 . . . . 16 SER H . 18585 1 64 . 1 1 35 35 SER C C 13 175.1 . . 1 . . . . 16 SER C . 18585 1 65 . 1 1 35 35 SER CA C 13 54.37 . . 1 . . . . 16 SER CA . 18585 1 66 . 1 1 35 35 SER CB C 13 65.07 . . 1 . . . . 16 SER CB . 18585 1 67 . 1 1 35 35 SER N N 15 116.1 . . 1 . . . . 16 SER N . 18585 1 68 . 1 1 36 36 GLY H H 1 8.995 . . 1 . . . . 17 GLY H . 18585 1 69 . 1 1 36 36 GLY C C 13 175.5 . . 1 . . . . 17 GLY C . 18585 1 70 . 1 1 36 36 GLY CA C 13 47.48 . . 1 . . . . 17 GLY CA . 18585 1 71 . 1 1 36 36 GLY N N 15 115.9 . . 1 . . . . 17 GLY N . 18585 1 72 . 1 1 40 40 ILE H H 1 9.128 . . 1 . . . . 21 ILE H . 18585 1 73 . 1 1 40 40 ILE C C 13 172.9 . . 1 . . . . 21 ILE C . 18585 1 74 . 1 1 40 40 ILE CA C 13 59.83 . . 1 . . . . 21 ILE CA . 18585 1 75 . 1 1 40 40 ILE N N 15 121 . . 1 . . . . 21 ILE N . 18585 1 76 . 1 1 41 41 ALA H H 1 8.87 . . 1 . . . . 22 ALA H . 18585 1 77 . 1 1 41 41 ALA C C 13 175.1 . . 1 . . . . 22 ALA C . 18585 1 78 . 1 1 41 41 ALA CA C 13 51.08 . . 1 . . . . 22 ALA CA . 18585 1 79 . 1 1 41 41 ALA CB C 13 23.97 . . 1 . . . . 22 ALA CB . 18585 1 80 . 1 1 41 41 ALA N N 15 128.2 . . 1 . . . . 22 ALA N . 18585 1 81 . 1 1 42 42 VAL H H 1 8.979 . . 1 . . . . 23 VAL H . 18585 1 82 . 1 1 42 42 VAL C C 13 175 . . 1 . . . . 23 VAL C . 18585 1 83 . 1 1 42 42 VAL CA C 13 59.16 . . 1 . . . . 23 VAL CA . 18585 1 84 . 1 1 42 42 VAL N N 15 111.4 . . 1 . . . . 23 VAL N . 18585 1 85 . 1 1 43 43 ARG H H 1 7.934 . . 1 . . . . 24 ARG H . 18585 1 86 . 1 1 43 43 ARG C C 13 176.3 . . 1 . . . . 24 ARG C . 18585 1 87 . 1 1 43 43 ARG CA C 13 55.5 . . 1 . . . . 24 ARG CA . 18585 1 88 . 1 1 43 43 ARG N N 15 116.6 . . 1 . . . . 24 ARG N . 18585 1 89 . 1 1 44 44 SER H H 1 8.849 . . 1 . . . . 25 SER H . 18585 1 90 . 1 1 44 44 SER C C 13 173.6 . . 1 . . . . 25 SER C . 18585 1 91 . 1 1 44 44 SER CA C 13 58.37 . . 1 . . . . 25 SER CA . 18585 1 92 . 1 1 44 44 SER CB C 13 68.64 . . 1 . . . . 25 SER CB . 18585 1 93 . 1 1 44 44 SER N N 15 115.5 . . 1 . . . . 25 SER N . 18585 1 94 . 1 1 45 45 GLY H H 1 8.405 . . 1 . . . . 26 GLY H . 18585 1 95 . 1 1 45 45 GLY C C 13 174.8 . . 1 . . . . 26 GLY C . 18585 1 96 . 1 1 45 45 GLY CA C 13 46.94 . . 1 . . . . 26 GLY CA . 18585 1 97 . 1 1 45 45 GLY N N 15 114.3 . . 1 . . . . 26 GLY N . 18585 1 98 . 1 1 47 47 TYR H H 1 7.848 . . 1 . . . . 28 TYR H . 18585 1 99 . 1 1 47 47 TYR C C 13 174.2 . . 1 . . . . 28 TYR C . 18585 1 100 . 1 1 47 47 TYR CA C 13 55.39 . . 1 . . . . 28 TYR CA . 18585 1 101 . 1 1 47 47 TYR CB C 13 39.38 . . 1 . . . . 28 TYR CB . 18585 1 102 . 1 1 47 47 TYR N N 15 117.4 . . 1 . . . . 28 TYR N . 18585 1 103 . 1 1 48 48 LEU H H 1 8.714 . . 1 . . . . 29 LEU H . 18585 1 104 . 1 1 48 48 LEU C C 13 174.2 . . 1 . . . . 29 LEU C . 18585 1 105 . 1 1 48 48 LEU CA C 13 54.51 . . 1 . . . . 29 LEU CA . 18585 1 106 . 1 1 48 48 LEU N N 15 121.6 . . 1 . . . . 29 LEU N . 18585 1 107 . 1 1 49 49 ASP H H 1 8.368 . . 1 . . . . 30 ASP H . 18585 1 108 . 1 1 49 49 ASP CA C 13 57.16 . . 1 . . . . 30 ASP CA . 18585 1 109 . 1 1 49 49 ASP CB C 13 42.83 . . 1 . . . . 30 ASP CB . 18585 1 110 . 1 1 49 49 ASP N N 15 128.2 . . 1 . . . . 30 ASP N . 18585 1 111 . 1 1 50 50 ALA H H 1 7.941 . . 1 . . . . 31 ALA H . 18585 1 112 . 1 1 50 50 ALA C C 13 175.8 . . 1 . . . . 31 ALA C . 18585 1 113 . 1 1 50 50 ALA CA C 13 51.6 . . 1 . . . . 31 ALA CA . 18585 1 114 . 1 1 50 50 ALA CB C 13 23.41 . . 1 . . . . 31 ALA CB . 18585 1 115 . 1 1 50 50 ALA N N 15 113.9 . . 1 . . . . 31 ALA N . 18585 1 116 . 1 1 51 51 ILE H H 1 8.633 . . 1 . . . . 32 ILE H . 18585 1 117 . 1 1 51 51 ILE C C 13 171 . . 1 . . . . 32 ILE C . 18585 1 118 . 1 1 51 51 ILE CA C 13 60.06 . . 1 . . . . 32 ILE CA . 18585 1 119 . 1 1 51 51 ILE N N 15 118.5 . . 1 . . . . 32 ILE N . 18585 1 120 . 1 1 52 52 ILE H H 1 9.024 . . 1 . . . . 33 ILE H . 18585 1 121 . 1 1 52 52 ILE C C 13 177.1 . . 1 . . . . 33 ILE C . 18585 1 122 . 1 1 52 52 ILE CA C 13 60.1 . . 1 . . . . 33 ILE CA . 18585 1 123 . 1 1 52 52 ILE N N 15 129.9 . . 1 . . . . 33 ILE N . 18585 1 124 . 1 1 53 53 ILE H H 1 8.436 . . 1 . . . . 34 ILE H . 18585 1 125 . 1 1 53 53 ILE C C 13 176.7 . . 1 . . . . 34 ILE C . 18585 1 126 . 1 1 53 53 ILE CA C 13 60.07 . . 1 . . . . 34 ILE CA . 18585 1 127 . 1 1 53 53 ILE CB C 13 40.22 . . 1 . . . . 34 ILE CB . 18585 1 128 . 1 1 53 53 ILE N N 15 128.9 . . 1 . . . . 34 ILE N . 18585 1 129 . 1 1 55 55 GLY H H 1 8.165 . . 1 . . . . 36 GLY H . 18585 1 130 . 1 1 55 55 GLY C C 13 173.9 . . 1 . . . . 36 GLY C . 18585 1 131 . 1 1 55 55 GLY CA C 13 45.13 . . 1 . . . . 36 GLY CA . 18585 1 132 . 1 1 55 55 GLY N N 15 134.3 . . 1 . . . . 36 GLY N . 18585 1 133 . 1 1 56 56 VAL H H 1 7.834 . . 1 . . . . 37 VAL H . 18585 1 134 . 1 1 56 56 VAL C C 13 173.9 . . 1 . . . . 37 VAL C . 18585 1 135 . 1 1 56 56 VAL CA C 13 62.62 . . 1 . . . . 37 VAL CA . 18585 1 136 . 1 1 56 56 VAL N N 15 124.4 . . 1 . . . . 37 VAL N . 18585 1 137 . 1 1 58 58 HIS H H 1 8.136 . . 1 . . . . 39 HIS H . 18585 1 138 . 1 1 58 58 HIS C C 13 173.2 . . 1 . . . . 39 HIS C . 18585 1 139 . 1 1 58 58 HIS CA C 13 58.08 . . 1 . . . . 39 HIS CA . 18585 1 140 . 1 1 58 58 HIS CB C 13 42.6 . . 1 . . . . 39 HIS CB . 18585 1 141 . 1 1 58 58 HIS N N 15 121.7 . . 1 . . . . 39 HIS N . 18585 1 142 . 1 1 59 59 GLY H H 1 8.083 . . 1 . . . . 40 GLY H . 18585 1 143 . 1 1 59 59 GLY CA C 13 43.03 . . 1 . . . . 40 GLY CA . 18585 1 144 . 1 1 59 59 GLY N N 15 107.4 . . 1 . . . . 40 GLY N . 18585 1 145 . 1 1 60 60 GLY H H 1 7.869 . . 1 . . . . 41 GLY H . 18585 1 146 . 1 1 60 60 GLY CA C 13 44.21 . . 1 . . . . 41 GLY CA . 18585 1 147 . 1 1 60 60 GLY N N 15 110.8 . . 1 . . . . 41 GLY N . 18585 1 148 . 1 1 61 61 SER H H 1 8.459 . . 1 . . . . 42 SER H . 18585 1 149 . 1 1 61 61 SER C C 13 175.2 . . 1 . . . . 42 SER C . 18585 1 150 . 1 1 61 61 SER CA C 13 57.7 . . 1 . . . . 42 SER CA . 18585 1 151 . 1 1 61 61 SER CB C 13 64.34 . . 1 . . . . 42 SER CB . 18585 1 152 . 1 1 61 61 SER N N 15 112.9 . . 1 . . . . 42 SER N . 18585 1 153 . 1 1 62 62 GLY H H 1 8.524 . . 1 . . . . 43 GLY H . 18585 1 154 . 1 1 62 62 GLY C C 13 174.1 . . 1 . . . . 43 GLY C . 18585 1 155 . 1 1 62 62 GLY CA C 13 44.18 . . 1 . . . . 43 GLY CA . 18585 1 156 . 1 1 62 62 GLY N N 15 111.8 . . 1 . . . . 43 GLY N . 18585 1 157 . 1 1 64 64 ASN H H 1 8.578 . . 1 . . . . 45 ASN H . 18585 1 158 . 1 1 64 64 ASN C C 13 175.7 . . 1 . . . . 45 ASN C . 18585 1 159 . 1 1 64 64 ASN CA C 13 52.03 . . 1 . . . . 45 ASN CA . 18585 1 160 . 1 1 64 64 ASN CB C 13 41.16 . . 1 . . . . 45 ASN CB . 18585 1 161 . 1 1 64 64 ASN N N 15 117.6 . . 1 . . . . 45 ASN N . 18585 1 162 . 1 1 65 65 LEU H H 1 8.983 . . 1 . . . . 46 LEU H . 18585 1 163 . 1 1 65 65 LEU C C 13 176 . . 1 . . . . 46 LEU C . 18585 1 164 . 1 1 65 65 LEU CA C 13 55.36 . . 1 . . . . 46 LEU CA . 18585 1 165 . 1 1 65 65 LEU CB C 13 43.35 . . 1 . . . . 46 LEU CB . 18585 1 166 . 1 1 65 65 LEU N N 15 129.2 . . 1 . . . . 46 LEU N . 18585 1 167 . 1 1 66 66 SER H H 1 9.37 . . 1 . . . . 47 SER H . 18585 1 168 . 1 1 66 66 SER C C 13 170.9 . . 1 . . . . 47 SER C . 18585 1 169 . 1 1 66 66 SER CA C 13 58.01 . . 1 . . . . 47 SER CA . 18585 1 170 . 1 1 66 66 SER CB C 13 62.65 . . 1 . . . . 47 SER CB . 18585 1 171 . 1 1 66 66 SER N N 15 128.6 . . 1 . . . . 47 SER N . 18585 1 172 . 1 1 68 68 THR H H 1 9.012 . . 1 . . . . 49 THR H . 18585 1 173 . 1 1 68 68 THR C C 13 173.3 . . 1 . . . . 49 THR C . 18585 1 174 . 1 1 68 68 THR CA C 13 63.6 . . 1 . . . . 49 THR CA . 18585 1 175 . 1 1 68 68 THR N N 15 120.8 . . 1 . . . . 49 THR N . 18585 1 176 . 1 1 69 69 PHE H H 1 9.739 . . 1 . . . . 50 PHE H . 18585 1 177 . 1 1 69 69 PHE C C 13 174.2 . . 1 . . . . 50 PHE C . 18585 1 178 . 1 1 69 69 PHE CA C 13 57.73 . . 1 . . . . 50 PHE CA . 18585 1 179 . 1 1 69 69 PHE N N 15 135.3 . . 1 . . . . 50 PHE N . 18585 1 180 . 1 1 70 70 THR H H 1 8.266 . . 1 . . . . 51 THR H . 18585 1 181 . 1 1 70 70 THR C C 13 174.6 . . 1 . . . . 51 THR C . 18585 1 182 . 1 1 70 70 THR CA C 13 61.43 . . 1 . . . . 51 THR CA . 18585 1 183 . 1 1 70 70 THR CB C 13 69.58 . . 1 . . . . 51 THR CB . 18585 1 184 . 1 1 70 70 THR N N 15 126.9 . . 1 . . . . 51 THR N . 18585 1 185 . 1 1 71 71 PHE H H 1 8.416 . . 1 . . . . 52 PHE H . 18585 1 186 . 1 1 71 71 PHE C C 13 177.1 . . 1 . . . . 52 PHE C . 18585 1 187 . 1 1 71 71 PHE CA C 13 59.94 . . 1 . . . . 52 PHE CA . 18585 1 188 . 1 1 71 71 PHE N N 15 127.2 . . 1 . . . . 52 PHE N . 18585 1 189 . 1 1 72 72 GLY H H 1 9.591 . . 1 . . . . 53 GLY H . 18585 1 190 . 1 1 72 72 GLY CA C 13 43.59 . . 1 . . . . 53 GLY CA . 18585 1 191 . 1 1 72 72 GLY N N 15 112.4 . . 1 . . . . 53 GLY N . 18585 1 192 . 1 1 73 73 SER H H 1 8.652 . . 1 . . . . 54 SER H . 18585 1 193 . 1 1 73 73 SER CA C 13 60.06 . . 1 . . . . 54 SER CA . 18585 1 194 . 1 1 73 73 SER CB C 13 62.72 . . 1 . . . . 54 SER CB . 18585 1 195 . 1 1 73 73 SER N N 15 116.7 . . 1 . . . . 54 SER N . 18585 1 196 . 1 1 74 74 GLY H H 1 9.144 . . 1 . . . . 55 GLY H . 18585 1 197 . 1 1 74 74 GLY C C 13 172.8 . . 1 . . . . 55 GLY C . 18585 1 198 . 1 1 74 74 GLY CA C 13 45.72 . . 1 . . . . 55 GLY CA . 18585 1 199 . 1 1 74 74 GLY N N 15 117.3 . . 1 . . . . 55 GLY N . 18585 1 200 . 1 1 75 75 GLU H H 1 7.939 . . 1 . . . . 56 GLU H . 18585 1 201 . 1 1 75 75 GLU C C 13 175 . . 1 . . . . 56 GLU C . 18585 1 202 . 1 1 75 75 GLU CA C 13 54.26 . . 1 . . . . 56 GLU CA . 18585 1 203 . 1 1 75 75 GLU N N 15 123.2 . . 1 . . . . 56 GLU N . 18585 1 204 . 1 1 76 76 TYR H H 1 8.376 . . 1 . . . . 57 TYR H . 18585 1 205 . 1 1 76 76 TYR C C 13 174.4 . . 1 . . . . 57 TYR C . 18585 1 206 . 1 1 76 76 TYR CA C 13 54.91 . . 1 . . . . 57 TYR CA . 18585 1 207 . 1 1 76 76 TYR N N 15 123.2 . . 1 . . . . 57 TYR N . 18585 1 208 . 1 1 78 78 SER H H 1 8.934 . . 1 . . . . 59 SER H . 18585 1 209 . 1 1 78 78 SER CA C 13 57.73 . . 1 . . . . 59 SER CA . 18585 1 210 . 1 1 78 78 SER N N 15 124.3 . . 1 . . . . 59 SER N . 18585 1 211 . 1 1 79 79 ASN H H 1 7.727 . . 1 . . . . 60 ASN H . 18585 1 212 . 1 1 79 79 ASN C C 13 173.7 . . 1 . . . . 60 ASN C . 18585 1 213 . 1 1 79 79 ASN CA C 13 53.11 . . 1 . . . . 60 ASN CA . 18585 1 214 . 1 1 79 79 ASN CB C 13 43.51 . . 1 . . . . 60 ASN CB . 18585 1 215 . 1 1 79 79 ASN N N 15 121.3 . . 1 . . . . 60 ASN N . 18585 1 216 . 1 1 80 80 MET H H 1 9.171 . . 1 . . . . 61 MET H . 18585 1 217 . 1 1 80 80 MET C C 13 173.7 . . 1 . . . . 61 MET C . 18585 1 218 . 1 1 80 80 MET CA C 13 55.95 . . 1 . . . . 61 MET CA . 18585 1 219 . 1 1 80 80 MET CB C 13 38.35 . . 1 . . . . 61 MET CB . 18585 1 220 . 1 1 80 80 MET N N 15 122.9 . . 1 . . . . 61 MET N . 18585 1 221 . 1 1 81 81 THR H H 1 8.715 . . 1 . . . . 62 THR H . 18585 1 222 . 1 1 81 81 THR C C 13 173.2 . . 1 . . . . 62 THR C . 18585 1 223 . 1 1 81 81 THR CA C 13 62.58 . . 1 . . . . 62 THR CA . 18585 1 224 . 1 1 81 81 THR CB C 13 70.93 . . 1 . . . . 62 THR CB . 18585 1 225 . 1 1 81 81 THR N N 15 122.6 . . 1 . . . . 62 THR N . 18585 1 226 . 1 1 82 82 ILE H H 1 8.796 . . 1 . . . . 63 ILE H . 18585 1 227 . 1 1 82 82 ILE C C 13 176.6 . . 1 . . . . 63 ILE C . 18585 1 228 . 1 1 82 82 ILE CA C 13 58.87 . . 1 . . . . 63 ILE CA . 18585 1 229 . 1 1 82 82 ILE N N 15 129.5 . . 1 . . . . 63 ILE N . 18585 1 230 . 1 1 83 83 ARG H H 1 8.881 . . 1 . . . . 64 ARG H . 18585 1 231 . 1 1 83 83 ARG C C 13 176.4 . . 1 . . . . 64 ARG C . 18585 1 232 . 1 1 83 83 ARG CA C 13 54.76 . . 1 . . . . 64 ARG CA . 18585 1 233 . 1 1 83 83 ARG N N 15 127.2 . . 1 . . . . 64 ARG N . 18585 1 234 . 1 1 84 84 SER H H 1 8.969 . . 1 . . . . 65 SER H . 18585 1 235 . 1 1 84 84 SER C C 13 174.2 . . 1 . . . . 65 SER C . 18585 1 236 . 1 1 84 84 SER CA C 13 58.95 . . 1 . . . . 65 SER CA . 18585 1 237 . 1 1 84 84 SER CB C 13 67.91 . . 1 . . . . 65 SER CB . 18585 1 238 . 1 1 84 84 SER N N 15 116.9 . . 1 . . . . 65 SER N . 18585 1 239 . 1 1 85 85 GLY H H 1 8.577 . . 1 . . . . 66 GLY H . 18585 1 240 . 1 1 85 85 GLY C C 13 174.3 . . 1 . . . . 66 GLY C . 18585 1 241 . 1 1 85 85 GLY CA C 13 47.13 . . 1 . . . . 66 GLY CA . 18585 1 242 . 1 1 85 85 GLY N N 15 114.6 . . 1 . . . . 66 GLY N . 18585 1 243 . 1 1 86 86 ASP H H 1 8.567 . . 1 . . . . 67 ASP H . 18585 1 244 . 1 1 86 86 ASP C C 13 173.2 . . 1 . . . . 67 ASP C . 18585 1 245 . 1 1 86 86 ASP CA C 13 56.37 . . 1 . . . . 67 ASP CA . 18585 1 246 . 1 1 86 86 ASP N N 15 132.1 . . 1 . . . . 67 ASP N . 18585 1 247 . 1 1 87 87 TYR H H 1 8.04 . . 1 . . . . 68 TYR H . 18585 1 248 . 1 1 87 87 TYR C C 13 175 . . 1 . . . . 68 TYR C . 18585 1 249 . 1 1 87 87 TYR CA C 13 54.79 . . 1 . . . . 68 TYR CA . 18585 1 250 . 1 1 87 87 TYR N N 15 116.1 . . 1 . . . . 68 TYR N . 18585 1 251 . 1 1 88 88 ILE H H 1 8.449 . . 1 . . . . 69 ILE H . 18585 1 252 . 1 1 88 88 ILE C C 13 174.4 . . 1 . . . . 69 ILE C . 18585 1 253 . 1 1 88 88 ILE CA C 13 59.19 . . 1 . . . . 69 ILE CA . 18585 1 254 . 1 1 88 88 ILE N N 15 117.5 . . 1 . . . . 69 ILE N . 18585 1 255 . 1 1 90 90 ASN H H 1 7.952 . . 1 . . . . 71 ASN H . 18585 1 256 . 1 1 90 90 ASN C C 13 174.1 . . 1 . . . . 71 ASN C . 18585 1 257 . 1 1 90 90 ASN CA C 13 53.23 . . 1 . . . . 71 ASN CA . 18585 1 258 . 1 1 90 90 ASN N N 15 117.2 . . 1 . . . . 71 ASN N . 18585 1 259 . 1 1 91 91 ILE H H 1 8.621 . . 1 . . . . 72 ILE H . 18585 1 260 . 1 1 91 91 ILE C C 13 172 . . 1 . . . . 72 ILE C . 18585 1 261 . 1 1 91 91 ILE CA C 13 60.65 . . 1 . . . . 72 ILE CA . 18585 1 262 . 1 1 91 91 ILE CB C 13 43.86 . . 1 . . . . 72 ILE CB . 18585 1 263 . 1 1 91 91 ILE N N 15 124.2 . . 1 . . . . 72 ILE N . 18585 1 264 . 1 1 92 92 SER H H 1 8.384 . . 1 . . . . 73 SER H . 18585 1 265 . 1 1 92 92 SER C C 13 173.2 . . 1 . . . . 73 SER C . 18585 1 266 . 1 1 92 92 SER CA C 13 56.99 . . 1 . . . . 73 SER CA . 18585 1 267 . 1 1 92 92 SER CB C 13 66.41 . . 1 . . . . 73 SER CB . 18585 1 268 . 1 1 92 92 SER N N 15 119.4 . . 1 . . . . 73 SER N . 18585 1 269 . 1 1 93 93 PHE H H 1 8.903 . . 1 . . . . 74 PHE H . 18585 1 270 . 1 1 93 93 PHE C C 13 173 . . 1 . . . . 74 PHE C . 18585 1 271 . 1 1 93 93 PHE CA C 13 57.4 . . 1 . . . . 74 PHE CA . 18585 1 272 . 1 1 93 93 PHE CB C 13 42.4 . . 1 . . . . 74 PHE CB . 18585 1 273 . 1 1 93 93 PHE N N 15 117.3 . . 1 . . . . 74 PHE N . 18585 1 274 . 1 1 94 94 GLU H H 1 9.231 . . 1 . . . . 75 GLU H . 18585 1 275 . 1 1 94 94 GLU C C 13 176.3 . . 1 . . . . 75 GLU C . 18585 1 276 . 1 1 94 94 GLU CA C 13 53.95 . . 1 . . . . 75 GLU CA . 18585 1 277 . 1 1 94 94 GLU CB C 13 34.8 . . 1 . . . . 75 GLU CB . 18585 1 278 . 1 1 94 94 GLU N N 15 120.6 . . 1 . . . . 75 GLU N . 18585 1 279 . 1 1 95 95 THR H H 1 8.975 . . 1 . . . . 76 THR H . 18585 1 280 . 1 1 95 95 THR C C 13 176.7 . . 1 . . . . 76 THR C . 18585 1 281 . 1 1 95 95 THR CA C 13 59.21 . . 1 . . . . 76 THR CA . 18585 1 282 . 1 1 95 95 THR N N 15 112.7 . . 1 . . . . 76 THR N . 18585 1 283 . 1 1 96 96 ASN H H 1 9.405 . . 1 . . . . 77 ASN H . 18585 1 284 . 1 1 96 96 ASN C C 13 175.6 . . 1 . . . . 77 ASN C . 18585 1 285 . 1 1 96 96 ASN CA C 13 55.58 . . 1 . . . . 77 ASN CA . 18585 1 286 . 1 1 96 96 ASN CB C 13 35.64 . . 1 . . . . 77 ASN CB . 18585 1 287 . 1 1 96 96 ASN N N 15 120.6 . . 1 . . . . 77 ASN N . 18585 1 288 . 1 1 97 97 MET H H 1 7.446 . . 1 . . . . 78 MET H . 18585 1 289 . 1 1 97 97 MET C C 13 176.1 . . 1 . . . . 78 MET C . 18585 1 290 . 1 1 97 97 MET CA C 13 54.63 . . 1 . . . . 78 MET CA . 18585 1 291 . 1 1 97 97 MET N N 15 118.1 . . 1 . . . . 78 MET N . 18585 1 292 . 1 1 98 98 GLY H H 1 8.191 . . 1 . . . . 79 GLY H . 18585 1 293 . 1 1 98 98 GLY C C 13 174.5 . . 1 . . . . 79 GLY C . 18585 1 294 . 1 1 98 98 GLY CA C 13 45.6 . . 1 . . . . 79 GLY CA . 18585 1 295 . 1 1 98 98 GLY N N 15 109.3 . . 1 . . . . 79 GLY N . 18585 1 296 . 1 1 99 99 ARG H H 1 7.098 . . 1 . . . . 80 ARG H . 18585 1 297 . 1 1 99 99 ARG C C 13 175.2 . . 1 . . . . 80 ARG C . 18585 1 298 . 1 1 99 99 ARG CA C 13 56.91 . . 1 . . . . 80 ARG CA . 18585 1 299 . 1 1 99 99 ARG N N 15 118.4 . . 1 . . . . 80 ARG N . 18585 1 300 . 1 1 100 100 ARG H H 1 8.556 . . 1 . . . . 81 ARG H . 18585 1 301 . 1 1 100 100 ARG C C 13 174.3 . . 1 . . . . 81 ARG C . 18585 1 302 . 1 1 100 100 ARG CA C 13 55.13 . . 1 . . . . 81 ARG CA . 18585 1 303 . 1 1 100 100 ARG CB C 13 34.15 . . 1 . . . . 81 ARG CB . 18585 1 304 . 1 1 100 100 ARG N N 15 120 . . 1 . . . . 81 ARG N . 18585 1 305 . 1 1 101 101 PHE H H 1 8.331 . . 1 . . . . 82 PHE H . 18585 1 306 . 1 1 101 101 PHE C C 13 174.8 . . 1 . . . . 82 PHE C . 18585 1 307 . 1 1 101 101 PHE CA C 13 56.15 . . 1 . . . . 82 PHE CA . 18585 1 308 . 1 1 101 101 PHE CB C 13 41.66 . . 1 . . . . 82 PHE CB . 18585 1 309 . 1 1 101 101 PHE N N 15 124.4 . . 1 . . . . 82 PHE N . 18585 1 310 . 1 1 102 102 GLY H H 1 7.822 . . 1 . . . . 83 GLY H . 18585 1 311 . 1 1 102 102 GLY C C 13 174.2 . . 1 . . . . 83 GLY C . 18585 1 312 . 1 1 102 102 GLY CA C 13 43.59 . . 1 . . . . 83 GLY CA . 18585 1 313 . 1 1 102 102 GLY N N 15 115.4 . . 1 . . . . 83 GLY N . 18585 1 314 . 1 1 104 104 TYR H H 1 7.923 . . 1 . . . . 85 TYR H . 18585 1 315 . 1 1 104 104 TYR C C 13 172.1 . . 1 . . . . 85 TYR C . 18585 1 316 . 1 1 104 104 TYR CA C 13 54.27 . . 1 . . . . 85 TYR CA . 18585 1 317 . 1 1 104 104 TYR N N 15 125 . . 1 . . . . 85 TYR N . 18585 1 318 . 1 1 105 105 GLY H H 1 8.544 . . 1 . . . . 86 GLY H . 18585 1 319 . 1 1 105 105 GLY C C 13 173.1 . . 1 . . . . 86 GLY C . 18585 1 320 . 1 1 105 105 GLY CA C 13 43.77 . . 1 . . . . 86 GLY CA . 18585 1 321 . 1 1 105 105 GLY N N 15 111.8 . . 1 . . . . 86 GLY N . 18585 1 322 . 1 1 106 106 GLY H H 1 7.943 . . 1 . . . . 87 GLY H . 18585 1 323 . 1 1 106 106 GLY C C 13 174.5 . . 1 . . . . 87 GLY C . 18585 1 324 . 1 1 106 106 GLY CA C 13 44.7 . . 1 . . . . 87 GLY CA . 18585 1 325 . 1 1 106 106 GLY N N 15 110.2 . . 1 . . . . 87 GLY N . 18585 1 326 . 1 1 107 107 SER H H 1 8.336 . . 1 . . . . 88 SER H . 18585 1 327 . 1 1 107 107 SER C C 13 175.5 . . 1 . . . . 88 SER C . 18585 1 328 . 1 1 107 107 SER CA C 13 57.57 . . 1 . . . . 88 SER CA . 18585 1 329 . 1 1 107 107 SER N N 15 111.3 . . 1 . . . . 88 SER N . 18585 1 330 . 1 1 108 108 GLY H H 1 8.262 . . 1 . . . . 89 GLY H . 18585 1 331 . 1 1 108 108 GLY C C 13 173.3 . . 1 . . . . 89 GLY C . 18585 1 332 . 1 1 108 108 GLY CA C 13 44.13 . . 1 . . . . 89 GLY CA . 18585 1 333 . 1 1 108 108 GLY N N 15 110.9 . . 1 . . . . 89 GLY N . 18585 1 334 . 1 1 109 109 GLY H H 1 7.839 . . 1 . . . . 90 GLY H . 18585 1 335 . 1 1 109 109 GLY C C 13 174.2 . . 1 . . . . 90 GLY C . 18585 1 336 . 1 1 109 109 GLY CA C 13 45.2 . . 1 . . . . 90 GLY CA . 18585 1 337 . 1 1 109 109 GLY N N 15 104.5 . . 1 . . . . 90 GLY N . 18585 1 338 . 1 1 110 110 SER H H 1 8.305 . . 1 . . . . 91 SER H . 18585 1 339 . 1 1 110 110 SER C C 13 173.9 . . 1 . . . . 91 SER C . 18585 1 340 . 1 1 110 110 SER CA C 13 57.12 . . 1 . . . . 91 SER CA . 18585 1 341 . 1 1 110 110 SER CB C 13 65.04 . . 1 . . . . 91 SER CB . 18585 1 342 . 1 1 110 110 SER N N 15 114.9 . . 1 . . . . 91 SER N . 18585 1 343 . 1 1 111 111 ALA H H 1 8.863 . . 1 . . . . 92 ALA H . 18585 1 344 . 1 1 111 111 ALA C C 13 176.9 . . 1 . . . . 92 ALA C . 18585 1 345 . 1 1 111 111 ALA CA C 13 52.53 . . 1 . . . . 92 ALA CA . 18585 1 346 . 1 1 111 111 ALA CB C 13 20.14 . . 1 . . . . 92 ALA CB . 18585 1 347 . 1 1 111 111 ALA N N 15 127.2 . . 1 . . . . 92 ALA N . 18585 1 348 . 1 1 112 112 ASN H H 1 8.618 . . 1 . . . . 93 ASN H . 18585 1 349 . 1 1 112 112 ASN C C 13 173.4 . . 1 . . . . 93 ASN C . 18585 1 350 . 1 1 112 112 ASN CA C 13 53.64 . . 1 . . . . 93 ASN CA . 18585 1 351 . 1 1 112 112 ASN CB C 13 44.08 . . 1 . . . . 93 ASN CB . 18585 1 352 . 1 1 112 112 ASN N N 15 121.4 . . 1 . . . . 93 ASN N . 18585 1 353 . 1 1 113 113 THR H H 1 8.731 . . 1 . . . . 94 THR H . 18585 1 354 . 1 1 113 113 THR C C 13 174 . . 1 . . . . 94 THR C . 18585 1 355 . 1 1 113 113 THR CA C 13 61.46 . . 1 . . . . 94 THR CA . 18585 1 356 . 1 1 113 113 THR CB C 13 72.2 . . 1 . . . . 94 THR CB . 18585 1 357 . 1 1 113 113 THR N N 15 118.1 . . 1 . . . . 94 THR N . 18585 1 358 . 1 1 114 114 LEU H H 1 9.137 . . 1 . . . . 95 LEU H . 18585 1 359 . 1 1 114 114 LEU C C 13 175.2 . . 1 . . . . 95 LEU C . 18585 1 360 . 1 1 114 114 LEU CA C 13 53.39 . . 1 . . . . 95 LEU CA . 18585 1 361 . 1 1 114 114 LEU N N 15 128.2 . . 1 . . . . 95 LEU N . 18585 1 362 . 1 1 115 115 SER H H 1 9.11 . . 1 . . . . 96 SER H . 18585 1 363 . 1 1 115 115 SER C C 13 173.5 . . 1 . . . . 96 SER C . 18585 1 364 . 1 1 115 115 SER CA C 13 56.51 . . 1 . . . . 96 SER CA . 18585 1 365 . 1 1 115 115 SER CB C 13 65.55 . . 1 . . . . 96 SER CB . 18585 1 366 . 1 1 115 115 SER N N 15 119.8 . . 1 . . . . 96 SER N . 18585 1 367 . 1 1 116 116 ASN H H 1 8.616 . . 1 . . . . 97 ASN H . 18585 1 368 . 1 1 116 116 ASN C C 13 172.4 . . 1 . . . . 97 ASN C . 18585 1 369 . 1 1 116 116 ASN CA C 13 53.94 . . 1 . . . . 97 ASN CA . 18585 1 370 . 1 1 116 116 ASN N N 15 125.2 . . 1 . . . . 97 ASN N . 18585 1 371 . 1 1 117 117 VAL H H 1 8.305 . . 1 . . . . 98 VAL H . 18585 1 372 . 1 1 117 117 VAL C C 13 176.4 . . 1 . . . . 98 VAL C . 18585 1 373 . 1 1 117 117 VAL CA C 13 58.46 . . 1 . . . . 98 VAL CA . 18585 1 374 . 1 1 117 117 VAL N N 15 109.5 . . 1 . . . . 98 VAL N . 18585 1 375 . 1 1 118 118 LYS H H 1 8.232 . . 1 . . . . 99 LYS H . 18585 1 376 . 1 1 118 118 LYS C C 13 177.2 . . 1 . . . . 99 LYS C . 18585 1 377 . 1 1 118 118 LYS CA C 13 55.73 . . 1 . . . . 99 LYS CA . 18585 1 378 . 1 1 118 118 LYS N N 15 118.4 . . 1 . . . . 99 LYS N . 18585 1 379 . 1 1 119 119 VAL H H 1 7.939 . . 1 . . . . 100 VAL H . 18585 1 380 . 1 1 119 119 VAL C C 13 175.2 . . 1 . . . . 100 VAL C . 18585 1 381 . 1 1 119 119 VAL CA C 13 65.24 . . 1 . . . . 100 VAL CA . 18585 1 382 . 1 1 119 119 VAL N N 15 127.1 . . 1 . . . . 100 VAL N . 18585 1 383 . 1 1 120 120 ILE H H 1 9.209 . . 1 . . . . 101 ILE H . 18585 1 384 . 1 1 120 120 ILE N N 15 129.4 . . 1 . . . . 101 ILE N . 18585 1 385 . 1 1 123 123 ASN H H 1 8.286 . . 1 . . . . 104 ASN H . 18585 1 386 . 1 1 123 123 ASN CA C 13 50.33 . . 1 . . . . 104 ASN CA . 18585 1 387 . 1 1 123 123 ASN N N 15 123.1 . . 1 . . . . 104 ASN N . 18585 1 388 . 1 1 124 124 GLY H H 1 6.604 . . 1 . . . . 105 GLY H . 18585 1 389 . 1 1 124 124 GLY C C 13 171.6 . . 1 . . . . 105 GLY C . 18585 1 390 . 1 1 124 124 GLY CA C 13 47.87 . . 1 . . . . 105 GLY CA . 18585 1 391 . 1 1 124 124 GLY N N 15 106.1 . . 1 . . . . 105 GLY N . 18585 1 392 . 1 1 125 125 SER H H 1 8.349 . . 1 . . . . 106 SER H . 18585 1 393 . 1 1 125 125 SER C C 13 172.9 . . 1 . . . . 106 SER C . 18585 1 394 . 1 1 125 125 SER CA C 13 57.79 . . 1 . . . . 106 SER CA . 18585 1 395 . 1 1 125 125 SER CB C 13 65.86 . . 1 . . . . 106 SER CB . 18585 1 396 . 1 1 125 125 SER N N 15 118.7 . . 1 . . . . 106 SER N . 18585 1 397 . 1 1 126 126 ALA H H 1 8.778 . . 1 . . . . 107 ALA H . 18585 1 398 . 1 1 126 126 ALA C C 13 177.3 . . 1 . . . . 107 ALA C . 18585 1 399 . 1 1 126 126 ALA CA C 13 52.45 . . 1 . . . . 107 ALA CA . 18585 1 400 . 1 1 126 126 ALA CB C 13 23.6 . . 1 . . . . 107 ALA CB . 18585 1 401 . 1 1 126 126 ALA N N 15 123.9 . . 1 . . . . 107 ALA N . 18585 1 402 . 1 1 127 127 GLY H H 1 8.676 . . 1 . . . . 108 GLY H . 18585 1 403 . 1 1 127 127 GLY C C 13 173.8 . . 1 . . . . 108 GLY C . 18585 1 404 . 1 1 127 127 GLY CA C 13 46.87 . . 1 . . . . 108 GLY CA . 18585 1 405 . 1 1 127 127 GLY N N 15 116.2 . . 1 . . . . 108 GLY N . 18585 1 406 . 1 1 128 128 ASP H H 1 8.436 . . 1 . . . . 109 ASP H . 18585 1 407 . 1 1 128 128 ASP C C 13 173.7 . . 1 . . . . 109 ASP C . 18585 1 408 . 1 1 128 128 ASP CA C 13 56.27 . . 1 . . . . 109 ASP CA . 18585 1 409 . 1 1 128 128 ASP CB C 13 41.28 . . 1 . . . . 109 ASP CB . 18585 1 410 . 1 1 128 128 ASP N N 15 131.2 . . 1 . . . . 109 ASP N . 18585 1 411 . 1 1 129 129 TYR H H 1 8.367 . . 1 . . . . 110 TYR H . 18585 1 412 . 1 1 129 129 TYR C C 13 174.2 . . 1 . . . . 110 TYR C . 18585 1 413 . 1 1 129 129 TYR CA C 13 54.69 . . 1 . . . . 110 TYR CA . 18585 1 414 . 1 1 129 129 TYR N N 15 116.1 . . 1 . . . . 110 TYR N . 18585 1 415 . 1 1 130 130 LEU H H 1 8.226 . . 1 . . . . 111 LEU H . 18585 1 416 . 1 1 130 130 LEU C C 13 173.7 . . 1 . . . . 111 LEU C . 18585 1 417 . 1 1 130 130 LEU CA C 13 53.83 . . 1 . . . . 111 LEU CA . 18585 1 418 . 1 1 130 130 LEU N N 15 120.8 . . 1 . . . . 111 LEU N . 18585 1 419 . 1 1 131 131 ASP H H 1 8.219 . . 1 . . . . 112 ASP H . 18585 1 420 . 1 1 131 131 ASP C C 13 176.1 . . 1 . . . . 112 ASP C . 18585 1 421 . 1 1 131 131 ASP CA C 13 58.76 . . 1 . . . . 112 ASP CA . 18585 1 422 . 1 1 131 131 ASP N N 15 129.6 . . 1 . . . . 112 ASP N . 18585 1 423 . 1 1 132 132 SER H H 1 8.344 . . 1 . . . . 113 SER H . 18585 1 424 . 1 1 132 132 SER C C 13 173.3 . . 1 . . . . 113 SER C . 18585 1 425 . 1 1 132 132 SER CA C 13 57.23 . . 1 . . . . 113 SER CA . 18585 1 426 . 1 1 132 132 SER CB C 13 66.37 . . 1 . . . . 113 SER CB . 18585 1 427 . 1 1 132 132 SER N N 15 106.5 . . 1 . . . . 113 SER N . 18585 1 428 . 1 1 133 133 LEU H H 1 8.562 . . 1 . . . . 114 LEU H . 18585 1 429 . 1 1 133 133 LEU CA C 13 53.18 . . 1 . . . . 114 LEU CA . 18585 1 430 . 1 1 133 133 LEU N N 15 117.2 . . 1 . . . . 114 LEU N . 18585 1 431 . 1 1 134 134 ASP H H 1 8.699 . . 1 . . . . 115 ASP H . 18585 1 432 . 1 1 134 134 ASP CA C 13 53.12 . . 1 . . . . 115 ASP CA . 18585 1 433 . 1 1 134 134 ASP N N 15 125.9 . . 1 . . . . 115 ASP N . 18585 1 434 . 1 1 135 135 ILE H H 1 8.73 . . 1 . . . . 116 ILE H . 18585 1 435 . 1 1 135 135 ILE C C 13 175.3 . . 1 . . . . 116 ILE C . 18585 1 436 . 1 1 135 135 ILE CA C 13 59.78 . . 1 . . . . 116 ILE CA . 18585 1 437 . 1 1 135 135 ILE N N 15 123.4 . . 1 . . . . 116 ILE N . 18585 1 438 . 1 1 136 136 TYR H H 1 8.804 . . 1 . . . . 117 TYR H . 18585 1 439 . 1 1 136 136 TYR C C 13 176.2 . . 1 . . . . 117 TYR C . 18585 1 440 . 1 1 136 136 TYR CA C 13 56.66 . . 1 . . . . 117 TYR CA . 18585 1 441 . 1 1 136 136 TYR N N 15 127.1 . . 1 . . . . 117 TYR N . 18585 1 442 . 1 1 137 137 TYR H H 1 9.04 . . 1 . . . . 118 TYR H . 18585 1 443 . 1 1 137 137 TYR C C 13 171.2 . . 1 . . . . 118 TYR C . 18585 1 444 . 1 1 137 137 TYR CA C 13 55.68 . . 1 . . . . 118 TYR CA . 18585 1 445 . 1 1 137 137 TYR CB C 13 41.14 . . 1 . . . . 118 TYR CB . 18585 1 446 . 1 1 137 137 TYR N N 15 122.1 . . 1 . . . . 118 TYR N . 18585 1 447 . 1 1 138 138 GLU H H 1 8.396 . . 1 . . . . 119 GLU H . 18585 1 448 . 1 1 138 138 GLU C C 13 175 . . 1 . . . . 119 GLU C . 18585 1 449 . 1 1 138 138 GLU CA C 13 54.12 . . 1 . . . . 119 GLU CA . 18585 1 450 . 1 1 138 138 GLU N N 15 120 . . 1 . . . . 119 GLU N . 18585 1 451 . 1 1 139 139 GLN H H 1 8.512 . . 1 . . . . 120 GLN H . 18585 1 452 . 1 1 139 139 GLN C C 13 174.5 . . 1 . . . . 120 GLN C . 18585 1 453 . 1 1 139 139 GLN CA C 13 54.29 . . 1 . . . . 120 GLN CA . 18585 1 454 . 1 1 139 139 GLN N N 15 125 . . 1 . . . . 120 GLN N . 18585 1 455 . 1 1 140 140 TYR H H 1 8.445 . . 1 . . . . 121 TYR H . 18585 1 456 . 1 1 140 140 TYR C C 13 180.7 . . 1 . . . . 121 TYR C . 18585 1 457 . 1 1 140 140 TYR CA C 13 59.37 . . 1 . . . . 121 TYR CA . 18585 1 458 . 1 1 140 140 TYR N N 15 103.2 . . 1 . . . . 121 TYR N . 18585 1 stop_ save_