data_4410 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4410 _Entry.Title ; Three dimensional structure of Selenocosmia huwena Lectin-I (SHL-I) from the venom of the spider Selenocosmia huwena by 2D-NMR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-09-16 _Entry.Accession_date 1999-09-16 _Entry.Last_release_date 1999-10-26 _Entry.Original_release_date 1999-10-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Shanyun Lu . . . 4410 2 Songping Liang . . . 4410 3 Xiaocheng Gu . . . 4410 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4410 coupling_constants 1 4410 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 197 4410 'coupling constants' 11 4410 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 . . 1999-10-26 1999-09-16 original author . 4410 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4410 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99452410 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Lu, S., Liang, S., and Gu, X., "Three dimensional structure of Selenocosmia huwena Lectin-I (SHL-I) from the venom of the spider Selenocosmia huwena by 2D-NMR," J. Protein Chem. 18, 609-617 (1999). ; _Citation.Title ; Three dimensional structure of Selenocosmia huwena Lectin-I (SHL-I) from the venom of the spider Selenocosmia huwena by 2D-NMR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Protein Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 18 _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 609 _Citation.Page_last 617 _Citation.Year 1999 _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 Shanyun Lu . . . 4410 1 2 Songping Liang . . . 4410 1 3 Xiaocheng Gu . . . 4410 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID lectin 4410 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4410 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8588212 _Citation.Full_citation ; Liang SP, Pan X, "A lectin-like peptide isolated from the venom of the Chinese bird spider Selenocosmia huwena," Toxicon. 1995 Jul;33(7):875-82. ; _Citation.Title 'A lectin-like peptide isolated from the venom of the Chinese bird spider Selenocosmia huwena.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Toxicon _Citation.Journal_name_full 'Toxicon : official journal of the International Society on Toxinology' _Citation.Journal_volume 33 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0041-0101 _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 875 _Citation.Page_last 882 _Citation.Year 1995 _Citation.Details ; A peptide with haemagglutination activity was isolated from the venom of the Chinese bird spider Selenocosmia huwena by means of ion-exchange and reverse-phase high-performance liquid chromatography. This peptide, named SHLP-I, agglutinates human and mice erythrocytes at a minimum concentration of 125 micrograms/ml and 31 micrograms/ml, respectively. It consists of 32 amino acid residues including 3 Trp and 6 Cys residues, the latter of which form three disulfide bounds. The complete amino acid sequence was determined. The N-terminal and C-terminal residues were Gly and Trp, respectively. SHLP-I shows homology with a fragment of great nettle lectin and with huwentoxin-I from the venom of the same spider. ; 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 'S P' Liang S. P. . 4410 2 2 X Pan X. . . 4410 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_SHL-I _Assembly.Sf_category assembly _Assembly.Sf_framecode system_SHL-I _Assembly.Entry_ID 4410 _Assembly.ID 1 _Assembly.Name SHL-I _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 'fully oxidized' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4410 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 SHL-I 1 $SHL-I . . . native . . . . . 4410 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 2 2 SG . 1 . 1 CYS 14 14 SG . . . . . . . . . . 4410 1 2 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 19 19 SG . . . . . . . . . . 4410 1 3 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 26 26 SG . . . . . . . . . . 4410 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1QK7 . 'A Chain A, Solution Structure Of Selenocosmia Huwena Lectin-I(Shl-I) By 2d-Nmr' . . . . 4410 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID SHL-I abbreviation 4410 1 SHL-I system 4410 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID lectin 4410 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SHL-I _Entity.Sf_category entity _Entity.Sf_framecode SHL-I _Entity.Entry_ID 4410 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Selenocosmia huwena lectin-I' _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 ; GCLGDKCDYNNGCCSGYVCS RTWKWCVLAGPW ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 32 _Entity.Number_of_nonpolymer_components . _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1QK7 . "Solution Structure Of Selenocosmia Huwena Lectin-I(Shl-I) By 2d-Nmr" . . . . . 100.00 32 100.00 100.00 3.39e-13 . . . . 4410 1 2 no GB AAB36098 . "SHLP-I=lectin-like haemagglutinating peptide [Selenocosmia huwena=Chinese bird spiders, venom, Peptide, 32 aa]" . . . . . 100.00 32 100.00 100.00 3.39e-13 . . . . 4410 1 3 no GB AAP33075 . "huwenlectin-I precursor [Haplopelma schmidti]" . . . . . 100.00 83 100.00 100.00 1.11e-14 . . . . 4410 1 4 no GB ABY77717 . "SHL-Ia1 precursor [Haplopelma schmidti]" . . . . . 100.00 83 100.00 100.00 1.34e-14 . . . . 4410 1 5 no GB ABY77719 . "SHL-Ia3 precursor [Haplopelma schmidti]" . . . . . 100.00 83 100.00 100.00 1.18e-14 . . . . 4410 1 6 no GB ABY77720 . "SHL-Ia4 precursor [Haplopelma schmidti]" . . . . . 100.00 83 100.00 100.00 1.07e-14 . . . . 4410 1 7 no SP B3FIS0 . "RecName: Full=U5-theraphotoxin-Hs1c; Short=U5-TRTX-Hs1c; AltName: Full=Lectin SHL-1a1; AltName: Full=Lectin SHL-Ia1; Flags: Pre" . . . . . 100.00 83 100.00 100.00 1.34e-14 . . . . 4410 1 8 no SP B3FIS2 . "RecName: Full=U5-theraphotoxin-Hs1a; Short=U5-TRTX-Hs1a; AltName: Full=Lectin SHL-Ia3; Flags: Precursor" . . . . . 100.00 83 100.00 100.00 1.18e-14 . . . . 4410 1 9 no SP B3FIS3 . "RecName: Full=U5-theraphotoxin-Hs1a; Short=U5-TRTX-Hs1a; AltName: Full=Lectin SHL-Ia4; Flags: Precursor" . . . . . 100.00 83 100.00 100.00 1.07e-14 . . . . 4410 1 10 no SP B3FIS4 . "RecName: Full=U5-theraphotoxin-Hs1a; Short=U5-TRTX-Hs1a; AltName: Full=Lectin SHL-Ia5; Flags: Precursor" . . . . . 100.00 83 100.00 100.00 1.13e-14 . . . . 4410 1 11 no SP B3FIS5 . "RecName: Full=U5-theraphotoxin-Hs1a; Short=U5-TRTX-Hs1a; AltName: Full=Lectin SHL-Ia6; Flags: Precursor" . . . . . 100.00 83 100.00 100.00 1.03e-14 . . . . 4410 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Selenocosmia huwena lectin-I' common 4410 1 SHL-I abbreviation 4410 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 . GLY . 4410 1 2 . CYS . 4410 1 3 . LEU . 4410 1 4 . GLY . 4410 1 5 . ASP . 4410 1 6 . LYS . 4410 1 7 . CYS . 4410 1 8 . ASP . 4410 1 9 . TYR . 4410 1 10 . ASN . 4410 1 11 . ASN . 4410 1 12 . GLY . 4410 1 13 . CYS . 4410 1 14 . CYS . 4410 1 15 . SER . 4410 1 16 . GLY . 4410 1 17 . TYR . 4410 1 18 . VAL . 4410 1 19 . CYS . 4410 1 20 . SER . 4410 1 21 . ARG . 4410 1 22 . THR . 4410 1 23 . TRP . 4410 1 24 . LYS . 4410 1 25 . TRP . 4410 1 26 . CYS . 4410 1 27 . VAL . 4410 1 28 . LEU . 4410 1 29 . ALA . 4410 1 30 . GLY . 4410 1 31 . PRO . 4410 1 32 . TRP . 4410 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 . GLY 1 1 4410 1 . CYS 2 2 4410 1 . LEU 3 3 4410 1 . GLY 4 4 4410 1 . ASP 5 5 4410 1 . LYS 6 6 4410 1 . CYS 7 7 4410 1 . ASP 8 8 4410 1 . TYR 9 9 4410 1 . ASN 10 10 4410 1 . ASN 11 11 4410 1 . GLY 12 12 4410 1 . CYS 13 13 4410 1 . CYS 14 14 4410 1 . SER 15 15 4410 1 . GLY 16 16 4410 1 . TYR 17 17 4410 1 . VAL 18 18 4410 1 . CYS 19 19 4410 1 . SER 20 20 4410 1 . ARG 21 21 4410 1 . THR 22 22 4410 1 . TRP 23 23 4410 1 . LYS 24 24 4410 1 . TRP 25 25 4410 1 . CYS 26 26 4410 1 . VAL 27 27 4410 1 . LEU 28 28 4410 1 . ALA 29 29 4410 1 . GLY 30 30 4410 1 . PRO 31 31 4410 1 . TRP 32 32 4410 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 4410 _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 $SHL-I . 29017 . . 'Selenocosmia huwena' 'Chinese bird spider' . . Eukaryota Metazoa Selenocosmia huwena . . . . . . . . . . . . . 'venom gland' . . . . . . . 4410 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 4410 _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 $SHL-I . 'natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4410 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4410 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Selenocosmia huwena lectin-I' . . . 1 $SHL-I . . 5.0 . . mM . . . . 4410 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 4410 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4.5 0.1 n/a 4410 1 temperature 283 1 K 4410 1 stop_ save_ save_Ex-cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_2 _Sample_condition_list.Entry_ID 4410 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH* 4.5 0.1 n/a 4410 2 temperature 292 1 K 4410 2 stop_ save_ ############################ # Computer software used # ############################ save_SYBYL _Software.Sf_category software _Software.Sf_framecode SYBYL _Software.Entry_ID 4410 _Software.ID 1 _Software.Name SYBYL _Software.Version 6.3 _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer1 _NMR_spectrometer.Entry_ID 4410 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer2 _NMR_spectrometer.Entry_ID 4410 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4410 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer1 Varian UnityPlus . 600 . . . 4410 1 2 NMR_spectrometer2 Bruker DMX . 500 . . . 4410 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 4410 _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-1H COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4410 1 2 '2D 1H-1H DQF-COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4410 1 3 '2D 1H-1H NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4410 1 4 '2D 1H-1H TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4410 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4410 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-1H COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4410 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 1H-1H DQF-COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4410 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D 1H-1H NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4410 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '2D 1H-1H TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4410 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct . internal . . . . . . . . 4410 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4410 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4410 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 GLY HA2 H 1 3.91 . . 2 . . . . . . . . 4410 1 2 . 1 1 1 1 GLY HA3 H 1 3.78 . . 2 . . . . . . . . 4410 1 3 . 1 1 2 2 CYS H H 1 7.79 . . 1 . . . . . . . . 4410 1 4 . 1 1 2 2 CYS HA H 1 4.76 . . 1 . . . . . . . . 4410 1 5 . 1 1 2 2 CYS HB2 H 1 3.50 . . 2 . . . . . . . . 4410 1 6 . 1 1 2 2 CYS HB3 H 1 2.80 . . 2 . . . . . . . . 4410 1 7 . 1 1 3 3 LEU H H 1 7.93 . . 1 . . . . . . . . 4410 1 8 . 1 1 3 3 LEU HA H 1 3.93 . . 1 . . . . . . . . 4410 1 9 . 1 1 3 3 LEU HB2 H 1 1.71 . . 2 . . . . . . . . 4410 1 10 . 1 1 3 3 LEU HG H 1 1.46 . . 1 . . . . . . . . 4410 1 11 . 1 1 3 3 LEU HD11 H 1 1.35 . . 2 . . . . . . . . 4410 1 12 . 1 1 3 3 LEU HD12 H 1 1.35 . . 2 . . . . . . . . 4410 1 13 . 1 1 3 3 LEU HD13 H 1 1.35 . . 2 . . . . . . . . 4410 1 14 . 1 1 3 3 LEU HD21 H 1 .97 . . 2 . . . . . . . . 4410 1 15 . 1 1 3 3 LEU HD22 H 1 .97 . . 2 . . . . . . . . 4410 1 16 . 1 1 3 3 LEU HD23 H 1 .97 . . 2 . . . . . . . . 4410 1 17 . 1 1 4 4 GLY H H 1 9.35 . . 1 . . . . . . . . 4410 1 18 . 1 1 4 4 GLY HA2 H 1 3.71 . . 2 . . . . . . . . 4410 1 19 . 1 1 4 4 GLY HA3 H 1 2.85 . . 2 . . . . . . . . 4410 1 20 . 1 1 5 5 ASP H H 1 7.70 . . 1 . . . . . . . . 4410 1 21 . 1 1 5 5 ASP HA H 1 4.55 . . 1 . . . . . . . . 4410 1 22 . 1 1 5 5 ASP HB2 H 1 2.85 . . 2 . . . . . . . . 4410 1 23 . 1 1 5 5 ASP HB3 H 1 2.64 . . 2 . . . . . . . . 4410 1 24 . 1 1 6 6 LYS H H 1 8.74 . . 1 . . . . . . . . 4410 1 25 . 1 1 6 6 LYS HA H 1 4.50 . . 1 . . . . . . . . 4410 1 26 . 1 1 6 6 LYS HB2 H 1 1.91 . . 2 . . . . . . . . 4410 1 27 . 1 1 6 6 LYS HB3 H 1 1.74 . . 2 . . . . . . . . 4410 1 28 . 1 1 6 6 LYS HG2 H 1 1.96 . . 2 . . . . . . . . 4410 1 29 . 1 1 6 6 LYS HD2 H 1 1.86 . . 2 . . . . . . . . 4410 1 30 . 1 1 6 6 LYS HD3 H 1 1.68 . . 2 . . . . . . . . 4410 1 31 . 1 1 6 6 LYS HE2 H 1 3.14 . . 2 . . . . . . . . 4410 1 32 . 1 1 6 6 LYS HZ1 H 1 7.68 . . 1 . . . . . . . . 4410 1 33 . 1 1 6 6 LYS HZ2 H 1 7.68 . . 1 . . . . . . . . 4410 1 34 . 1 1 6 6 LYS HZ3 H 1 7.68 . . 1 . . . . . . . . 4410 1 35 . 1 1 7 7 CYS H H 1 8.19 . . 1 . . . . . . . . 4410 1 36 . 1 1 7 7 CYS HA H 1 5.03 . . 1 . . . . . . . . 4410 1 37 . 1 1 7 7 CYS HB2 H 1 3.23 . . 2 . . . . . . . . 4410 1 38 . 1 1 7 7 CYS HB3 H 1 3.06 . . 2 . . . . . . . . 4410 1 39 . 1 1 8 8 ASP H H 1 8.73 . . 1 . . . . . . . . 4410 1 40 . 1 1 8 8 ASP HA H 1 4.59 . . 1 . . . . . . . . 4410 1 41 . 1 1 8 8 ASP HB2 H 1 2.96 . . 2 . . . . . . . . 4410 1 42 . 1 1 8 8 ASP HB3 H 1 2.88 . . 2 . . . . . . . . 4410 1 43 . 1 1 9 9 TYR H H 1 8.31 . . 1 . . . . . . . . 4410 1 44 . 1 1 9 9 TYR HA H 1 4.34 . . 1 . . . . . . . . 4410 1 45 . 1 1 9 9 TYR HB2 H 1 3.06 . . 2 . . . . . . . . 4410 1 46 . 1 1 9 9 TYR HB3 H 1 3.00 . . 2 . . . . . . . . 4410 1 47 . 1 1 9 9 TYR HD1 H 1 7.14 . . 1 . . . . . . . . 4410 1 48 . 1 1 9 9 TYR HD2 H 1 7.14 . . 1 . . . . . . . . 4410 1 49 . 1 1 9 9 TYR HE1 H 1 6.82 . . 1 . . . . . . . . 4410 1 50 . 1 1 9 9 TYR HE2 H 1 6.82 . . 1 . . . . . . . . 4410 1 51 . 1 1 10 10 ASN H H 1 8.32 . . 1 . . . . . . . . 4410 1 52 . 1 1 10 10 ASN HA H 1 4.59 . . 1 . . . . . . . . 4410 1 53 . 1 1 10 10 ASN HB2 H 1 2.81 . . 2 . . . . . . . . 4410 1 54 . 1 1 10 10 ASN HB3 H 1 2.69 . . 2 . . . . . . . . 4410 1 55 . 1 1 10 10 ASN HD21 H 1 7.01 . . 2 . . . . . . . . 4410 1 56 . 1 1 10 10 ASN HD22 H 1 7.76 . . 2 . . . . . . . . 4410 1 57 . 1 1 11 11 ASN H H 1 8.09 . . 1 . . . . . . . . 4410 1 58 . 1 1 11 11 ASN HA H 1 4.78 . . 1 . . . . . . . . 4410 1 59 . 1 1 11 11 ASN HB2 H 1 2.74 . . 2 . . . . . . . . 4410 1 60 . 1 1 11 11 ASN HB3 H 1 2.61 . . 2 . . . . . . . . 4410 1 61 . 1 1 11 11 ASN HD21 H 1 6.93 . . 2 . . . . . . . . 4410 1 62 . 1 1 11 11 ASN HD22 H 1 7.95 . . 2 . . . . . . . . 4410 1 63 . 1 1 12 12 GLY H H 1 8.36 . . 1 . . . . . . . . 4410 1 64 . 1 1 12 12 GLY HA2 H 1 4.26 . . 2 . . . . . . . . 4410 1 65 . 1 1 12 12 GLY HA3 H 1 3.93 . . 2 . . . . . . . . 4410 1 66 . 1 1 13 13 CYS H H 1 8.53 . . 1 . . . . . . . . 4410 1 67 . 1 1 13 13 CYS HA H 1 4.92 . . 1 . . . . . . . . 4410 1 68 . 1 1 13 13 CYS HB2 H 1 3.06 . . 2 . . . . . . . . 4410 1 69 . 1 1 13 13 CYS HB3 H 1 2.72 . . 2 . . . . . . . . 4410 1 70 . 1 1 14 14 CYS H H 1 7.81 . . 1 . . . . . . . . 4410 1 71 . 1 1 14 14 CYS HA H 1 4.76 . . 1 . . . . . . . . 4410 1 72 . 1 1 14 14 CYS HB2 H 1 3.40 . . 2 . . . . . . . . 4410 1 73 . 1 1 14 14 CYS HB3 H 1 3.16 . . 2 . . . . . . . . 4410 1 74 . 1 1 15 15 SER H H 1 8.43 . . 1 . . . . . . . . 4410 1 75 . 1 1 15 15 SER HA H 1 4.31 . . 1 . . . . . . . . 4410 1 76 . 1 1 15 15 SER HB2 H 1 3.87 . . 2 . . . . . . . . 4410 1 77 . 1 1 16 16 GLY H H 1 9.08 . . 1 . . . . . . . . 4410 1 78 . 1 1 16 16 GLY HA2 H 1 4.38 . . 2 . . . . . . . . 4410 1 79 . 1 1 16 16 GLY HA3 H 1 3.67 . . 2 . . . . . . . . 4410 1 80 . 1 1 17 17 TYR H H 1 8.54 . . 1 . . . . . . . . 4410 1 81 . 1 1 17 17 TYR HA H 1 5.28 . . 1 . . . . . . . . 4410 1 82 . 1 1 17 17 TYR HB2 H 1 3.23 . . 2 . . . . . . . . 4410 1 83 . 1 1 17 17 TYR HB3 H 1 2.70 . . 2 . . . . . . . . 4410 1 84 . 1 1 17 17 TYR HD1 H 1 6.74 . . 1 . . . . . . . . 4410 1 85 . 1 1 17 17 TYR HD2 H 1 6.74 . . 1 . . . . . . . . 4410 1 86 . 1 1 17 17 TYR HE1 H 1 6.97 . . 1 . . . . . . . . 4410 1 87 . 1 1 17 17 TYR HE2 H 1 6.97 . . 1 . . . . . . . . 4410 1 88 . 1 1 18 18 VAL H H 1 9.85 . . 1 . . . . . . . . 4410 1 89 . 1 1 18 18 VAL HA H 1 4.62 . . 1 . . . . . . . . 4410 1 90 . 1 1 18 18 VAL HB H 1 2.10 . . 1 . . . . . . . . 4410 1 91 . 1 1 18 18 VAL HG11 H 1 0.94 . . 2 . . . . . . . . 4410 1 92 . 1 1 18 18 VAL HG12 H 1 0.94 . . 2 . . . . . . . . 4410 1 93 . 1 1 18 18 VAL HG13 H 1 0.94 . . 2 . . . . . . . . 4410 1 94 . 1 1 18 18 VAL HG21 H 1 0.84 . . 2 . . . . . . . . 4410 1 95 . 1 1 18 18 VAL HG22 H 1 0.84 . . 2 . . . . . . . . 4410 1 96 . 1 1 18 18 VAL HG23 H 1 0.84 . . 2 . . . . . . . . 4410 1 97 . 1 1 19 19 CYS H H 1 9.02 . . 1 . . . . . . . . 4410 1 98 . 1 1 19 19 CYS HA H 1 4.72 . . 1 . . . . . . . . 4410 1 99 . 1 1 19 19 CYS HB2 H 1 2.85 . . 2 . . . . . . . . 4410 1 100 . 1 1 19 19 CYS HB3 H 1 2.65 . . 2 . . . . . . . . 4410 1 101 . 1 1 20 20 SER H H 1 8.42 . . 1 . . . . . . . . 4410 1 102 . 1 1 20 20 SER HA H 1 4.40 . . 1 . . . . . . . . 4410 1 103 . 1 1 20 20 SER HB2 H 1 3.92 . . 2 . . . . . . . . 4410 1 104 . 1 1 21 21 ARG H H 1 9.26 . . 1 . . . . . . . . 4410 1 105 . 1 1 21 21 ARG HA H 1 4.06 . . 1 . . . . . . . . 4410 1 106 . 1 1 21 21 ARG HB2 H 1 1.82 . . 2 . . . . . . . . 4410 1 107 . 1 1 21 21 ARG HB3 H 1 1.62 . . 2 . . . . . . . . 4410 1 108 . 1 1 21 21 ARG HG2 H 1 1.85 . . 2 . . . . . . . . 4410 1 109 . 1 1 21 21 ARG HG3 H 1 1.72 . . 2 . . . . . . . . 4410 1 110 . 1 1 21 21 ARG HD2 H 1 3.14 . . 2 . . . . . . . . 4410 1 111 . 1 1 22 22 THR H H 1 7.57 . . 1 . . . . . . . . 4410 1 112 . 1 1 22 22 THR HA H 1 3.73 . . 1 . . . . . . . . 4410 1 113 . 1 1 22 22 THR HB H 1 3.03 . . 1 . . . . . . . . 4410 1 114 . 1 1 22 22 THR HG21 H 1 0.16 . . 1 . . . . . . . . 4410 1 115 . 1 1 22 22 THR HG22 H 1 0.16 . . 1 . . . . . . . . 4410 1 116 . 1 1 22 22 THR HG23 H 1 0.16 . . 1 . . . . . . . . 4410 1 117 . 1 1 23 23 TRP H H 1 7.25 . . 1 . . . . . . . . 4410 1 118 . 1 1 23 23 TRP HA H 1 4.15 . . 1 . . . . . . . . 4410 1 119 . 1 1 23 23 TRP HB2 H 1 1.33 . . 2 . . . . . . . . 4410 1 120 . 1 1 23 23 TRP HB3 H 1 1.02 . . 2 . . . . . . . . 4410 1 121 . 1 1 23 23 TRP HD1 H 1 6.87 . . 1 . . . . . . . . 4410 1 122 . 1 1 23 23 TRP HE1 H 1 10.13 . . 1 . . . . . . . . 4410 1 123 . 1 1 23 23 TRP HE3 H 1 7.70 . . 1 . . . . . . . . 4410 1 124 . 1 1 23 23 TRP HZ2 H 1 7.48 . . 1 . . . . . . . . 4410 1 125 . 1 1 23 23 TRP HZ3 H 1 7.16 . . 1 . . . . . . . . 4410 1 126 . 1 1 23 23 TRP HH2 H 1 7.24 . . 1 . . . . . . . . 4410 1 127 . 1 1 24 24 LYS H H 1 7.85 . . 1 . . . . . . . . 4410 1 128 . 1 1 24 24 LYS HA H 1 3.87 . . 1 . . . . . . . . 4410 1 129 . 1 1 24 24 LYS HB2 H 1 2.20 . . 2 . . . . . . . . 4410 1 130 . 1 1 24 24 LYS HB3 H 1 2.13 . . 2 . . . . . . . . 4410 1 131 . 1 1 24 24 LYS HG2 H 1 1.27 . . 2 . . . . . . . . 4410 1 132 . 1 1 24 24 LYS HG3 H 1 1.22 . . 2 . . . . . . . . 4410 1 133 . 1 1 24 24 LYS HD2 H 1 1.65 . . 2 . . . . . . . . 4410 1 134 . 1 1 24 24 LYS HD3 H 1 1.41 . . 2 . . . . . . . . 4410 1 135 . 1 1 24 24 LYS HE2 H 1 2.97 . . 2 . . . . . . . . 4410 1 136 . 1 1 24 24 LYS HZ1 H 1 7.51 . . 1 . . . . . . . . 4410 1 137 . 1 1 24 24 LYS HZ2 H 1 7.51 . . 1 . . . . . . . . 4410 1 138 . 1 1 24 24 LYS HZ3 H 1 7.51 . . 1 . . . . . . . . 4410 1 139 . 1 1 25 25 TRP H H 1 7.05 . . 1 . . . . . . . . 4410 1 140 . 1 1 25 25 TRP HA H 1 5.61 . . 1 . . . . . . . . 4410 1 141 . 1 1 25 25 TRP HB2 H 1 3.23 . . 2 . . . . . . . . 4410 1 142 . 1 1 25 25 TRP HB3 H 1 2.77 . . 2 . . . . . . . . 4410 1 143 . 1 1 25 25 TRP HD1 H 1 7.09 . . 1 . . . . . . . . 4410 1 144 . 1 1 25 25 TRP HE1 H 1 10.21 . . 1 . . . . . . . . 4410 1 145 . 1 1 25 25 TRP HE3 H 1 7.55 . . 1 . . . . . . . . 4410 1 146 . 1 1 25 25 TRP HZ2 H 1 6.65 . . 1 . . . . . . . . 4410 1 147 . 1 1 25 25 TRP HZ3 H 1 7.18 . . 1 . . . . . . . . 4410 1 148 . 1 1 25 25 TRP HH2 H 1 6.83 . . 1 . . . . . . . . 4410 1 149 . 1 1 26 26 CYS H H 1 9.22 . . 1 . . . . . . . . 4410 1 150 . 1 1 26 26 CYS HA H 1 5.32 . . 1 . . . . . . . . 4410 1 151 . 1 1 26 26 CYS HB2 H 1 3.41 . . 2 . . . . . . . . 4410 1 152 . 1 1 26 26 CYS HB3 H 1 2.84 . . 2 . . . . . . . . 4410 1 153 . 1 1 27 27 VAL H H 1 9.86 . . 1 . . . . . . . . 4410 1 154 . 1 1 27 27 VAL HA H 1 5.08 . . 1 . . . . . . . . 4410 1 155 . 1 1 27 27 VAL HB H 1 2.55 . . 1 . . . . . . . . 4410 1 156 . 1 1 27 27 VAL HG11 H 1 1.40 . . 2 . . . . . . . . 4410 1 157 . 1 1 27 27 VAL HG12 H 1 1.40 . . 2 . . . . . . . . 4410 1 158 . 1 1 27 27 VAL HG13 H 1 1.40 . . 2 . . . . . . . . 4410 1 159 . 1 1 27 27 VAL HG21 H 1 1.01 . . 2 . . . . . . . . 4410 1 160 . 1 1 27 27 VAL HG22 H 1 1.01 . . 2 . . . . . . . . 4410 1 161 . 1 1 27 27 VAL HG23 H 1 1.01 . . 2 . . . . . . . . 4410 1 162 . 1 1 28 28 LEU H H 1 8.69 . . 1 . . . . . . . . 4410 1 163 . 1 1 28 28 LEU HA H 1 3.42 . . 1 . . . . . . . . 4410 1 164 . 1 1 28 28 LEU HB2 H 1 1.47 . . 2 . . . . . . . . 4410 1 165 . 1 1 28 28 LEU HB3 H 1 1.41 . . 2 . . . . . . . . 4410 1 166 . 1 1 28 28 LEU HG H 1 1.45 . . 1 . . . . . . . . 4410 1 167 . 1 1 28 28 LEU HD11 H 1 .72 . . 2 . . . . . . . . 4410 1 168 . 1 1 28 28 LEU HD12 H 1 .72 . . 2 . . . . . . . . 4410 1 169 . 1 1 28 28 LEU HD13 H 1 .72 . . 2 . . . . . . . . 4410 1 170 . 1 1 28 28 LEU HD21 H 1 .58 . . 2 . . . . . . . . 4410 1 171 . 1 1 28 28 LEU HD22 H 1 .58 . . 2 . . . . . . . . 4410 1 172 . 1 1 28 28 LEU HD23 H 1 .58 . . 2 . . . . . . . . 4410 1 173 . 1 1 29 29 ALA H H 1 8.13 . . 1 . . . . . . . . 4410 1 174 . 1 1 29 29 ALA HA H 1 4.18 . . 1 . . . . . . . . 4410 1 175 . 1 1 29 29 ALA HB1 H 1 1.23 . . 1 . . . . . . . . 4410 1 176 . 1 1 29 29 ALA HB2 H 1 1.23 . . 1 . . . . . . . . 4410 1 177 . 1 1 29 29 ALA HB3 H 1 1.23 . . 1 . . . . . . . . 4410 1 178 . 1 1 30 30 GLY H H 1 8.03 . . 1 . . . . . . . . 4410 1 179 . 1 1 30 30 GLY HA2 H 1 4.02 . . 2 . . . . . . . . 4410 1 180 . 1 1 30 30 GLY HA3 H 1 3.83 . . 2 . . . . . . . . 4410 1 181 . 1 1 31 31 PRO HA H 1 4.37 . . 1 . . . . . . . . 4410 1 182 . 1 1 31 31 PRO HB2 H 1 2.03 . . 2 . . . . . . . . 4410 1 183 . 1 1 31 31 PRO HB3 H 1 1.79 . . 2 . . . . . . . . 4410 1 184 . 1 1 31 31 PRO HG2 H 1 1.62 . . 2 . . . . . . . . 4410 1 185 . 1 1 31 31 PRO HG3 H 1 1.86 . . 2 . . . . . . . . 4410 1 186 . 1 1 31 31 PRO HD2 H 1 3.42 . . 2 . . . . . . . . 4410 1 187 . 1 1 31 31 PRO HD3 H 1 3.34 . . 2 . . . . . . . . 4410 1 188 . 1 1 32 32 TRP H H 1 7.89 . . 1 . . . . . . . . 4410 1 189 . 1 1 32 32 TRP HA H 1 4.64 . . 1 . . . . . . . . 4410 1 190 . 1 1 32 32 TRP HB2 H 1 3.38 . . 2 . . . . . . . . 4410 1 191 . 1 1 32 32 TRP HB3 H 1 3.26 . . 2 . . . . . . . . 4410 1 192 . 1 1 32 32 TRP HD1 H 1 7.25 . . 1 . . . . . . . . 4410 1 193 . 1 1 32 32 TRP HE1 H 1 10.15 . . 1 . . . . . . . . 4410 1 194 . 1 1 32 32 TRP HE3 H 1 7.71 . . 1 . . . . . . . . 4410 1 195 . 1 1 32 32 TRP HZ2 H 1 7.41 . . 1 . . . . . . . . 4410 1 196 . 1 1 32 32 TRP HZ3 H 1 7.12 . . 1 . . . . . . . . 4410 1 197 . 1 1 32 32 TRP HH2 H 1 7.19 . . 1 . . . . . . . . 4410 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_values_set_1 _Coupling_constant_list.Entry_ID 4410 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $Ex-cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 4410 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 6 6 LYS H . . . . 1 1 6 6 LYS HA . . . 3.5 . . . . . . . . . . . . . . 4410 1 2 3JHNHA . 1 1 10 10 ASN H . . . . 1 1 10 10 ASN HA . . . 9.5 . . . . . . . . . . . . . . 4410 1 3 3JHNHA . 1 1 13 13 CYS H . . . . 1 1 13 13 CYS HA . . . 8.3 . . . . . . . . . . . . . . 4410 1 4 3JHNHA . 1 1 15 15 SER H . . . . 1 1 15 15 SER HA . . . 4.9 . . . . . . . . . . . . . . 4410 1 5 3JHNHA . 1 1 17 17 TYR H . . . . 1 1 17 17 TYR HA . . . 10.4 . . . . . . . . . . . . . . 4410 1 6 3JHNHA . 1 1 18 18 VAL H . . . . 1 1 18 18 VAL HA . . . 9.2 . . . . . . . . . . . . . . 4410 1 7 3JHNHA . 1 1 20 20 SER H . . . . 1 1 20 20 SER HA . . . 5.2 . . . . . . . . . . . . . . 4410 1 8 3JHNHA . 1 1 21 21 ARG H . . . . 1 1 21 21 ARG HA . . . 3.4 . . . . . . . . . . . . . . 4410 1 9 3JHNHA . 1 1 26 26 CYS H . . . . 1 1 26 26 CYS HA . . . 2.6 . . . . . . . . . . . . . . 4410 1 10 3JHNHA . 1 1 27 27 VAL H . . . . 1 1 27 27 VAL HA . . . 12.0 . . . . . . . . . . . . . . 4410 1 11 3JHNHA . 1 1 28 28 LEU H . . . . 1 1 28 28 LEU HA . . . 5.3 . . . . . . . . . . . . . . 4410 1 stop_ save_