data_6160 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6160 _Entry.Title ; Structural and biochemical evidence for disulfide bond heterogeneity in active forms of the somatomedin B domain of human vitronectin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-03-24 _Entry.Accession_date 2003-03-25 _Entry.Last_release_date 2004-03-25 _Entry.Original_release_date 2004-03-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Y. Kamikubo . . . . 6160 2 R.N. 'De Guzman' . . . . 6160 3 G. Kroon . . . . 6160 4 . Curriden . . . . 6160 5 J. Neels . . . . 6160 6 P. Dawson . . . . 6160 7 S. Oldziej . . . . 6160 8 A. Jagielska . . . . 6160 9 H.A. Scheraga . . . . 6160 10 D.J. Loskutoff . . . . 6160 11 H.J. Dyson . . . . 6160 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6160 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 53 6160 '1H chemical shifts' 304 6160 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 . . 2004-06-29 . original BMRB . 6160 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6160 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15157085 _Citation.Full_citation . _Citation.Title ; Disulfide Bonding Arrangements in Active Forms of the Somatomedin B Domain of Human Vitronectin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 43 _Citation.Journal_issue 21 _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 6519 _Citation.Page_last 6534 _Citation.Year 2004 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Y. Kamikubo . . . . 6160 1 2 R. 'De Guzman' . . . . 6160 1 3 G. Kroon . . . . 6160 1 4 S. Curriden . . . . 6160 1 5 J. Neels . . . . 6160 1 6 M. Churchill . . . . 6160 1 7 P. Dawson . . . . 6160 1 8 S. Oldziej . . . . 6160 1 9 A. Jagielska . . . . 6160 1 10 H. Scheraga . . . . 6160 1 11 D. Loskutoff . . . . 6160 1 12 H. Dyson . . . . 6160 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'somatomedin B domain' 6160 1 vitronectin 6160 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6160 _Assembly.ID 1 _Assembly.Name 'somatomedin B domain of vitronectin monomer' _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 'all disulfide bound' _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 6160 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 'somatomedin B domain of vitronectin' 1 $somatomedin_B . . . native . . . . . 6160 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_asym_ID_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_asym_ID_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 5 5 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . . . 6160 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . . . 6160 1 3 disulfide single . 1 . 1 CYS 19 19 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . . . 6160 1 4 disulfide single . 1 . 1 CYS 25 25 SG . 1 . 1 CYS 31 31 SG . . . . . . . . . . . . 6160 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'somatomedin B domain of vitronectin monomer' abbreviation 6160 1 'somatomedin B domain of vitronectin monomer' system 6160 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_somatomedin_B _Entity.Sf_category entity _Entity.Sf_framecode somatomedin_B _Entity.Entry_ID 6160 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'somatomedin B domain of vitronectin' _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 ; DQESCKGRCTEGFNVDKKCQ CDELCSYYQSCCTDYTAECK PQVTRGDVFTM ; _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 51 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; other two possible disulfide bonds linkages: single disulfide "somatomedin B domain of vitronectin" 5 CYS SG "somatomedin B domain of vitronectin" 9 CYS SG single disulfide "somatomedin B domain of vitronectin" 19 CYS SG "somatomedin B domain of vitronectin" 21 CYS SG single disulfide "somatomedin B domain of vitronectin" 25 CYS SG "somatomedin B domain of vitronectin" 31 CYS SG single disulfide "somatomedin B domain of vitronectin" 32 CYS SG "somatomedin B domain of vitronectin" 39 CYS SG or single disulfide "somatomedin B domain of vitronectin" 5 CYS SG "somatomedin B domain of vitronectin" 39 CYS SG single disulfide "somatomedin B domain of vitronectin" 9 CYS SG "somatomedin B domain of vitronectin" 21 CYS SG single disulfide "somatomedin B domain of vitronectin" 19 CYS SG "somatomedin B domain of vitronectin" 32 CYS SG single disulfide "somatomedin B domain of vitronectin" 25 CYS SG "somatomedin B domain of vitronectin" 31 CYS SG ; _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . BMRB 15271 . SMB . . . . . 92.16 53 100.00 100.00 1.45e-18 . . . . 6160 1 . . PDB 1OC0 . 'Plasminogen Activator Inhibitor-1 Complex With Somatomedin B Domain Of Vitronectin' . . . . . 100.00 51 100.00 100.00 3.18e-21 . . . . 6160 1 . . PDB 1S4G . 'Somatomedin-B Domain Of Human Plasma Vitronectin.' . . . . . 100.00 51 100.00 100.00 3.18e-21 . . . . 6160 1 . . PDB 1SSU . ; Structural And Biochemical Evidence For Disulfide Bond Heterogeneity In Active Forms Of The Somatomedin B Domain Of Human Vitronectin ; . . . . . 100.00 51 100.00 100.00 3.18e-21 . . . . 6160 1 . . PDB 2JQ8 . 'Solution Structure Of The Somatomedin B Domain From Vitronectin Produced In Pichia Pastoris' . . . . . 92.16 53 100.00 100.00 1.45e-18 . . . . 6160 1 . . PDB 3BT1 . 'Structure Of Urokinase Receptor, Urokinase And Vitronectin Complex' . . . . . 78.43 40 100.00 100.00 1.96e-14 . . . . 6160 1 . . PDB 3BT2 . 'Structure Of Urokinase Receptor, Urokinase And Vitronectin Complex' . . . . . 78.43 40 100.00 100.00 1.96e-14 . . . . 6160 1 . . DBJ BAG35807 . 'unnamed protein product [Homo sapiens]' . . . . . 100.00 478 100.00 100.00 3.28e-23 . . . . 6160 1 . . EMBL CAA26933 . 'unnamed protein product [Homo sapiens]' . . . . . 100.00 478 100.00 100.00 3.26e-23 . . . . 6160 1 . . EMBL CAA28659 . 'unnamed protein product [Homo sapiens]' . . . . . 100.00 478 100.00 100.00 3.20e-23 . . . . 6160 1 . . EMBL CAI29588 . 'hypothetical protein [Pongo abelii]' . . . . . 100.00 478 98.04 98.04 9.72e-23 . . . . 6160 1 . . GenBank AAH05046 . 'Vitronectin [Homo sapiens]' . . . . . 100.00 478 100.00 100.00 3.31e-23 . . . . 6160 1 . . GenBank AAK60270 . 'vitronectin [Homo sapiens]' . . . . . 100.00 478 100.00 100.00 3.28e-23 . . . . 6160 1 . . GenBank ABM84320 . 'vitronectin [synthetic construct]' . . . . . 100.00 478 100.00 100.00 3.31e-23 . . . . 6160 1 . . GenBank ABM87715 . 'vitronectin [synthetic construct]' . . . . . 100.00 478 100.00 100.00 3.31e-23 . . . . 6160 1 . . GenBank EAW51082 . 'vitronectin [Homo sapiens]' . . . . . 100.00 478 100.00 100.00 3.31e-23 . . . . 6160 1 . . REF NP_000629 . 'vitronectin precursor [Homo sapiens]' . . . . . 100.00 478 100.00 100.00 3.28e-23 . . . . 6160 1 . . REF XP_001106884 . 'PREDICTED: vitronectin [Macaca mulatta]' . . . . . 100.00 479 98.04 98.04 1.02e-22 . . . . 6160 1 . . REF XP_001146731 . 'PREDICTED: vitronectin isoform 3 [Pan troglodytes]' . . . . . 100.00 478 98.04 98.04 1.01e-22 . . . . 6160 1 . . REF XP_001146795 . 'PREDICTED: vitronectin isoform 4 [Pan troglodytes]' . . . . . 100.00 478 98.04 98.04 1.01e-22 . . . . 6160 1 . . REF XP_001146856 . 'PREDICTED: vitronectin isoform 5 [Pan troglodytes]' . . . . . 100.00 478 98.04 98.04 1.01e-22 . . . . 6160 1 . . SWISS-PROT P04004 . ; Vitronectin precursor (Serum-spreading factor) (S-protein) (V75) [Contains: Vitronectin V65 subunit; Vitronectin V10 subunit; Somatomedin-B] ; . . . . . 100.00 478 100.00 100.00 3.28e-23 . . . . 6160 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'somatomedin B domain of vitronectin' abbreviation 6160 1 'somatomedin B domain of vitronectin' common 6160 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 1 ASP . 6160 1 2 2 GLN . 6160 1 3 3 GLU . 6160 1 4 4 SER . 6160 1 5 5 CYS . 6160 1 6 6 LYS . 6160 1 7 7 GLY . 6160 1 8 8 ARG . 6160 1 9 9 CYS . 6160 1 10 10 THR . 6160 1 11 11 GLU . 6160 1 12 12 GLY . 6160 1 13 13 PHE . 6160 1 14 14 ASN . 6160 1 15 15 VAL . 6160 1 16 16 ASP . 6160 1 17 17 LYS . 6160 1 18 18 LYS . 6160 1 19 19 CYS . 6160 1 20 20 GLN . 6160 1 21 21 CYS . 6160 1 22 22 ASP . 6160 1 23 23 GLU . 6160 1 24 24 LEU . 6160 1 25 25 CYS . 6160 1 26 26 SER . 6160 1 27 27 TYR . 6160 1 28 28 TYR . 6160 1 29 29 GLN . 6160 1 30 30 SER . 6160 1 31 31 CYS . 6160 1 32 32 CYS . 6160 1 33 33 THR . 6160 1 34 34 ASP . 6160 1 35 35 TYR . 6160 1 36 36 THR . 6160 1 37 37 ALA . 6160 1 38 38 GLU . 6160 1 39 39 CYS . 6160 1 40 40 LYS . 6160 1 41 41 PRO . 6160 1 42 42 GLN . 6160 1 43 43 VAL . 6160 1 44 44 THR . 6160 1 45 45 ARG . 6160 1 46 46 GLY . 6160 1 47 47 ASP . 6160 1 48 48 VAL . 6160 1 49 49 PHE . 6160 1 50 50 THR . 6160 1 51 51 MET . 6160 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 . ASP 1 1 6160 1 . GLN 2 2 6160 1 . GLU 3 3 6160 1 . SER 4 4 6160 1 . CYS 5 5 6160 1 . LYS 6 6 6160 1 . GLY 7 7 6160 1 . ARG 8 8 6160 1 . CYS 9 9 6160 1 . THR 10 10 6160 1 . GLU 11 11 6160 1 . GLY 12 12 6160 1 . PHE 13 13 6160 1 . ASN 14 14 6160 1 . VAL 15 15 6160 1 . ASP 16 16 6160 1 . LYS 17 17 6160 1 . LYS 18 18 6160 1 . CYS 19 19 6160 1 . GLN 20 20 6160 1 . CYS 21 21 6160 1 . ASP 22 22 6160 1 . GLU 23 23 6160 1 . LEU 24 24 6160 1 . CYS 25 25 6160 1 . SER 26 26 6160 1 . TYR 27 27 6160 1 . TYR 28 28 6160 1 . GLN 29 29 6160 1 . SER 30 30 6160 1 . CYS 31 31 6160 1 . CYS 32 32 6160 1 . THR 33 33 6160 1 . ASP 34 34 6160 1 . TYR 35 35 6160 1 . THR 36 36 6160 1 . ALA 37 37 6160 1 . GLU 38 38 6160 1 . CYS 39 39 6160 1 . LYS 40 40 6160 1 . PRO 41 41 6160 1 . GLN 42 42 6160 1 . VAL 43 43 6160 1 . THR 44 44 6160 1 . ARG 45 45 6160 1 . GLY 46 46 6160 1 . ASP 47 47 6160 1 . VAL 48 48 6160 1 . PHE 49 49 6160 1 . THR 50 50 6160 1 . MET 51 51 6160 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 6160 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $somatomedin_B . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 6160 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 6160 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $somatomedin_B . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . 6160 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6160 _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 'somatomedin B domain of vitronectin' [U-15N] . . 1 $somatomedin_B . . 0.5 . . mM . . . . 6160 1 2 'sodium phosphate' . . . . . . . 20 . . mM . . . . 6160 1 stop_ save_ ####################### # Sample conditions # ####################### save_Conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Conditions_1 _Sample_condition_list.Entry_ID 6160 _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 7.5 0.1 pH 6160 1 temperature 293 1 K 6160 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 6160 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6160 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 6160 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6160 _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_spectrometer_1 Bruker DRX . 600 . . . 6160 1 2 NMR_spectrometer_2 Bruker DRX . 900 . . . 6160 1 3 NMR_spectrometer_3 Bruker DMX . 750 . . . 6160 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 6160 _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 '3D 15N TOCSY-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Conditions_1 . . . . . . . . . . . . . . . . . . . . . 6160 1 2 '3D 15N NOESY-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $Conditions_1 . . . . . . . . . . . . . . . . . . . . . 6160 1 3 '2D 1QF COSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Conditions_1 . . . . . . . . . . . . . . . . . . . . . 6160 1 4 '2D NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Conditions_1 . . . . . . . . . . . . . . . . . . . . . 6160 1 5 '2QF COSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Conditions_1 . . . . . . . . . . . . . . . . . . . . . 6160 1 stop_ 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 6160 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.00000 . . . . . 6160 1 N 15 DSS protons . . . . ppm . . indirect . . . . . . 6160 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_protein_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode protein_shifts _Assigned_chem_shift_list.Entry_ID 6160 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Conditions_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 ; the C-terminal methionine is a HOMOSERINE LACTONE, so therefore the side chain resonances will be out of range ; _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 '3D 15N TOCSY-HSQC' 1 $sample_1 . 6160 1 2 '3D 15N NOESY-HSQC' 1 $sample_1 . 6160 1 3 '2D 1QF COSY' 1 $sample_1 . 6160 1 4 '2D NOESY' 1 $sample_1 . 6160 1 5 '2QF COSY' 1 $sample_1 . 6160 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.Ambiguity_set_ID _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 ASP HA H 1 4.100 0.01 . 1 . . . . . 1 . . . 6160 1 2 . 1 1 1 1 ASP HB3 H 1 2.710 0.01 . 2 . . . . . 1 . . . 6160 1 3 . 1 1 1 1 ASP HB2 H 1 2.610 0.01 . 2 . . . . . 1 . . . 6160 1 4 . 1 1 2 2 GLN H H 1 8.310 0.01 . 1 . . . . . 2 . . . 6160 1 5 . 1 1 2 2 GLN HA H 1 4.218 0.01 . 1 . . . . . 2 . . . 6160 1 6 . 1 1 2 2 GLN HB3 H 1 2.050 0.01 . 2 . . . . . 2 . . . 6160 1 7 . 1 1 2 2 GLN HB2 H 1 2.071 0.01 . 2 . . . . . 2 . . . 6160 1 8 . 1 1 2 2 GLN HG3 H 1 2.220 0.01 . 2 . . . . . 2 . . . 6160 1 9 . 1 1 2 2 GLN HG2 H 1 2.280 0.01 . 2 . . . . . 2 . . . 6160 1 10 . 1 1 2 2 GLN NE2 N 15 112.460 0.1 . 1 . . . . . 2 . . . 6160 1 11 . 1 1 2 2 GLN HE21 H 1 7.514 0.01 . 2 . . . . . 2 . . . 6160 1 12 . 1 1 2 2 GLN HE22 H 1 6.824 0.01 . 2 . . . . . 2 . . . 6160 1 13 . 1 1 3 3 GLU N N 15 121.360 0.1 . 1 . . . . . 3 . . . 6160 1 14 . 1 1 3 3 GLU H H 1 8.510 0.01 . 1 . . . . . 3 . . . 6160 1 15 . 1 1 3 3 GLU HA H 1 4.314 0.01 . 1 . . . . . 3 . . . 6160 1 16 . 1 1 3 3 GLU HB3 H 1 1.892 0.01 . 2 . . . . . 3 . . . 6160 1 17 . 1 1 3 3 GLU HB2 H 1 2.057 0.01 . 2 . . . . . 3 . . . 6160 1 18 . 1 1 3 3 GLU HG3 H 1 2.275 0.01 . 2 . . . . . 3 . . . 6160 1 19 . 1 1 3 3 GLU HG2 H 1 2.135 0.01 . 2 . . . . . 3 . . . 6160 1 20 . 1 1 4 4 SER N N 15 114.940 0.1 . 1 . . . . . 4 . . . 6160 1 21 . 1 1 4 4 SER H H 1 7.913 0.01 . 1 . . . . . 4 . . . 6160 1 22 . 1 1 4 4 SER HA H 1 4.906 0.01 . 1 . . . . . 4 . . . 6160 1 23 . 1 1 4 4 SER HB3 H 1 3.703 0.01 . 2 . . . . . 4 . . . 6160 1 24 . 1 1 4 4 SER HB2 H 1 3.344 0.01 . 2 . . . . . 4 . . . 6160 1 25 . 1 1 5 5 CYS N N 15 127.780 0.1 . 1 . . . . . 5 . . . 6160 1 26 . 1 1 5 5 CYS H H 1 11.227 0.01 . 1 . . . . . 5 . . . 6160 1 27 . 1 1 5 5 CYS HA H 1 4.729 0.01 . 1 . . . . . 5 . . . 6160 1 28 . 1 1 5 5 CYS HB3 H 1 2.169 0.01 . 2 . . . . . 5 . . . 6160 1 29 . 1 1 5 5 CYS HB2 H 1 3.450 0.01 . 2 . . . . . 5 . . . 6160 1 30 . 1 1 6 6 LYS N N 15 123.930 0.1 . 1 . . . . . 6 . . . 6160 1 31 . 1 1 6 6 LYS H H 1 8.733 0.01 . 1 . . . . . 6 . . . 6160 1 32 . 1 1 6 6 LYS HA H 1 3.720 0.01 . 1 . . . . . 6 . . . 6160 1 33 . 1 1 6 6 LYS HB3 H 1 1.488 0.01 . 2 . . . . . 6 . . . 6160 1 34 . 1 1 6 6 LYS HB2 H 1 1.406 0.01 . 2 . . . . . 6 . . . 6160 1 35 . 1 1 6 6 LYS HG3 H 1 1.128 0.01 . 2 . . . . . 6 . . . 6160 1 36 . 1 1 6 6 LYS HG2 H 1 1.238 0.01 . 2 . . . . . 6 . . . 6160 1 37 . 1 1 6 6 LYS HD3 H 1 1.522 0.01 . 2 . . . . . 6 . . . 6160 1 38 . 1 1 6 6 LYS HD2 H 1 1.746 0.01 . 2 . . . . . 6 . . . 6160 1 39 . 1 1 6 6 LYS HE2 H 1 2.848 0.01 . 2 . . . . . 6 . . . 6160 1 40 . 1 1 7 7 GLY N N 15 115.970 0.1 . 1 . . . . . 7 . . . 6160 1 41 . 1 1 7 7 GLY H H 1 9.108 0.01 . 1 . . . . . 7 . . . 6160 1 42 . 1 1 7 7 GLY HA3 H 1 3.995 0.01 . 2 . . . . . 7 . . . 6160 1 43 . 1 1 7 7 GLY HA2 H 1 3.747 0.01 . 2 . . . . . 7 . . . 6160 1 44 . 1 1 8 8 ARG N N 15 118.540 0.1 . 1 . . . . . 8 . . . 6160 1 45 . 1 1 8 8 ARG H H 1 8.300 0.01 . 1 . . . . . 8 . . . 6160 1 46 . 1 1 8 8 ARG HA H 1 4.501 0.01 . 1 . . . . . 8 . . . 6160 1 47 . 1 1 8 8 ARG HB3 H 1 1.520 0.01 . 2 . . . . . 8 . . . 6160 1 48 . 1 1 8 8 ARG HB2 H 1 1.451 0.01 . 2 . . . . . 8 . . . 6160 1 49 . 1 1 8 8 ARG HG3 H 1 1.480 0.01 . 2 . . . . . 8 . . . 6160 1 50 . 1 1 8 8 ARG HG2 H 1 2.156 0.01 . 2 . . . . . 8 . . . 6160 1 51 . 1 1 8 8 ARG HD3 H 1 3.275 0.01 . 2 . . . . . 8 . . . 6160 1 52 . 1 1 8 8 ARG HD2 H 1 3.434 0.01 . 2 . . . . . 8 . . . 6160 1 53 . 1 1 8 8 ARG HE H 1 7.842 0.01 . 1 . . . . . 8 . . . 6160 1 54 . 1 1 8 8 ARG HH11 H 1 6.738 0.01 . 1 . . . . . 8 . . . 6160 1 55 . 1 1 9 9 CYS N N 15 117.250 0.1 . 1 . . . . . 9 . . . 6160 1 56 . 1 1 9 9 CYS H H 1 8.479 0.01 . 1 . . . . . 9 . . . 6160 1 57 . 1 1 9 9 CYS HA H 1 4.500 0.01 . 1 . . . . . 9 . . . 6160 1 58 . 1 1 9 9 CYS HB3 H 1 2.870 0.01 . 2 . . . . . 9 . . . 6160 1 59 . 1 1 9 9 CYS HB2 H 1 3.220 0.01 . 2 . . . . . 9 . . . 6160 1 60 . 1 1 10 10 THR N N 15 107.950 0.1 . 1 . . . . . 10 . . . 6160 1 61 . 1 1 10 10 THR H H 1 8.242 0.01 . 1 . . . . . 10 . . . 6160 1 62 . 1 1 10 10 THR HA H 1 4.505 0.01 . 1 . . . . . 10 . . . 6160 1 63 . 1 1 10 10 THR HB H 1 4.455 0.01 . 1 . . . . . 10 . . . 6160 1 64 . 1 1 10 10 THR HG21 H 1 1.017 0.01 . 1 . . . . . 10 . . . 6160 1 65 . 1 1 10 10 THR HG22 H 1 1.017 0.01 . 1 . . . . . 10 . . . 6160 1 66 . 1 1 10 10 THR HG23 H 1 1.017 0.01 . 1 . . . . . 10 . . . 6160 1 67 . 1 1 11 11 GLU N N 15 122.390 0.1 . 1 . . . . . 11 . . . 6160 1 68 . 1 1 11 11 GLU H H 1 7.387 0.01 . 1 . . . . . 11 . . . 6160 1 69 . 1 1 11 11 GLU HA H 1 4.096 0.01 . 1 . . . . . 11 . . . 6160 1 70 . 1 1 11 11 GLU HB3 H 1 2.002 0.01 . 2 . . . . . 11 . . . 6160 1 71 . 1 1 11 11 GLU HB2 H 1 1.980 0.01 . 2 . . . . . 11 . . . 6160 1 72 . 1 1 11 11 GLU HG3 H 1 2.423 0.01 . 2 . . . . . 11 . . . 6160 1 73 . 1 1 11 11 GLU HG2 H 1 2.281 0.01 . 2 . . . . . 11 . . . 6160 1 74 . 1 1 12 12 GLY N N 15 109.550 0.1 . 1 . . . . . 12 . . . 6160 1 75 . 1 1 12 12 GLY H H 1 8.464 0.01 . 1 . . . . . 12 . . . 6160 1 76 . 1 1 12 12 GLY HA3 H 1 3.939 0.01 . 2 . . . . . 12 . . . 6160 1 77 . 1 1 12 12 GLY HA2 H 1 3.820 0.01 . 2 . . . . . 12 . . . 6160 1 78 . 1 1 13 13 PHE N N 15 121.360 0.1 . 1 . . . . . 13 . . . 6160 1 79 . 1 1 13 13 PHE H H 1 8.481 0.01 . 1 . . . . . 13 . . . 6160 1 80 . 1 1 13 13 PHE HA H 1 4.022 0.01 . 1 . . . . . 13 . . . 6160 1 81 . 1 1 13 13 PHE HB3 H 1 2.596 0.01 . 2 . . . . . 13 . . . 6160 1 82 . 1 1 13 13 PHE HB2 H 1 2.868 0.01 . 2 . . . . . 13 . . . 6160 1 83 . 1 1 13 13 PHE HD1 H 1 6.873 0.01 . 2 . . . . . 13 . . . 6160 1 84 . 1 1 13 13 PHE HE1 H 1 6.935 0.01 . 2 . . . . . 13 . . . 6160 1 85 . 1 1 13 13 PHE HZ H 1 6.910 0.01 . 1 . . . . . 13 . . . 6160 1 86 . 1 1 14 14 ASN N N 15 126.500 0.1 . 1 . . . . . 14 . . . 6160 1 87 . 1 1 14 14 ASN H H 1 8.136 0.01 . 1 . . . . . 14 . . . 6160 1 88 . 1 1 14 14 ASN HA H 1 4.506 0.01 . 1 . . . . . 14 . . . 6160 1 89 . 1 1 14 14 ASN HB3 H 1 2.554 0.01 . 2 . . . . . 14 . . . 6160 1 90 . 1 1 14 14 ASN HB2 H 1 2.416 0.01 . 2 . . . . . 14 . . . 6160 1 91 . 1 1 14 14 ASN ND2 N 15 112.140 0.1 . 1 . . . . . 14 . . . 6160 1 92 . 1 1 14 14 ASN HD21 H 1 6.898 0.01 . 2 . . . . . 14 . . . 6160 1 93 . 1 1 14 14 ASN HD22 H 1 7.602 0.01 . 2 . . . . . 14 . . . 6160 1 94 . 1 1 15 15 VAL N N 15 123.670 0.1 . 1 . . . . . 15 . . . 6160 1 95 . 1 1 15 15 VAL H H 1 8.287 0.01 . 1 . . . . . 15 . . . 6160 1 96 . 1 1 15 15 VAL HA H 1 3.532 0.01 . 1 . . . . . 15 . . . 6160 1 97 . 1 1 15 15 VAL HB H 1 2.038 0.01 . 1 . . . . . 15 . . . 6160 1 98 . 1 1 15 15 VAL HG21 H 1 0.908 0.01 . 2 . . . . . 15 . . . 6160 1 99 . 1 1 15 15 VAL HG22 H 1 0.908 0.01 . 2 . . . . . 15 . . . 6160 1 100 . 1 1 15 15 VAL HG23 H 1 0.908 0.01 . 2 . . . . . 15 . . . 6160 1 101 . 1 1 15 15 VAL HG11 H 1 0.807 0.01 . 2 . . . . . 15 . . . 6160 1 102 . 1 1 15 15 VAL HG12 H 1 0.807 0.01 . 2 . . . . . 15 . . . 6160 1 103 . 1 1 15 15 VAL HG13 H 1 0.807 0.01 . 2 . . . . . 15 . . . 6160 1 104 . 1 1 16 16 ASP N N 15 118.540 0.1 . 1 . . . . . 16 . . . 6160 1 105 . 1 1 16 16 ASP H H 1 7.889 0.01 . 1 . . . . . 16 . . . 6160 1 106 . 1 1 16 16 ASP HA H 1 4.482 0.01 . 1 . . . . . 16 . . . 6160 1 107 . 1 1 16 16 ASP HB3 H 1 2.378 0.01 . 2 . . . . . 16 . . . 6160 1 108 . 1 1 16 16 ASP HB2 H 1 2.597 0.01 . 2 . . . . . 16 . . . 6160 1 109 . 1 1 17 17 LYS N N 15 118.540 0.1 . 1 . . . . . 17 . . . 6160 1 110 . 1 1 17 17 LYS H H 1 7.257 0.01 . 1 . . . . . 17 . . . 6160 1 111 . 1 1 17 17 LYS HA H 1 4.476 0.01 . 1 . . . . . 17 . . . 6160 1 112 . 1 1 17 17 LYS HB3 H 1 1.616 0.01 . 2 . . . . . 17 . . . 6160 1 113 . 1 1 17 17 LYS HB2 H 1 1.835 0.01 . 2 . . . . . 17 . . . 6160 1 114 . 1 1 17 17 LYS HG3 H 1 1.235 0.01 . 2 . . . . . 17 . . . 6160 1 115 . 1 1 17 17 LYS HG2 H 1 1.061 0.01 . 2 . . . . . 17 . . . 6160 1 116 . 1 1 17 17 LYS HD3 H 1 1.562 0.01 . 2 . . . . . 17 . . . 6160 1 117 . 1 1 17 17 LYS HD2 H 1 1.451 0.01 . 2 . . . . . 17 . . . 6160 1 118 . 1 1 17 17 LYS HE3 H 1 2.720 0.01 . 2 . . . . . 17 . . . 6160 1 119 . 1 1 17 17 LYS HE2 H 1 2.818 0.01 . 2 . . . . . 17 . . . 6160 1 120 . 1 1 18 18 LYS N N 15 119.120 0.1 . 1 . . . . . 18 . . . 6160 1 121 . 1 1 18 18 LYS H H 1 8.794 0.01 . 1 . . . . . 18 . . . 6160 1 122 . 1 1 18 18 LYS HA H 1 3.989 0.01 . 1 . . . . . 18 . . . 6160 1 123 . 1 1 18 18 LYS HB3 H 1 1.624 0.01 . 2 . . . . . 18 . . . 6160 1 124 . 1 1 18 18 LYS HB2 H 1 1.745 0.01 . 2 . . . . . 18 . . . 6160 1 125 . 1 1 18 18 LYS HG3 H 1 1.308 0.01 . 2 . . . . . 18 . . . 6160 1 126 . 1 1 18 18 LYS HG2 H 1 1.376 0.01 . 2 . . . . . 18 . . . 6160 1 127 . 1 1 18 18 LYS HD3 H 1 1.514 0.01 . 2 . . . . . 18 . . . 6160 1 128 . 1 1 18 18 LYS HE2 H 1 2.850 0.01 . 2 . . . . . 18 . . . 6160 1 129 . 1 1 19 19 CYS N N 15 112.120 0.1 . 1 . . . . . 19 . . . 6160 1 130 . 1 1 19 19 CYS H H 1 7.764 0.01 . 1 . . . . . 19 . . . 6160 1 131 . 1 1 19 19 CYS HA H 1 4.856 0.01 . 1 . . . . . 19 . . . 6160 1 132 . 1 1 19 19 CYS HB3 H 1 3.068 0.01 . 2 . . . . . 19 . . . 6160 1 133 . 1 1 19 19 CYS HB2 H 1 3.147 0.01 . 2 . . . . . 19 . . . 6160 1 134 . 1 1 20 20 GLN N N 15 119.820 0.1 . 1 . . . . . 20 . . . 6160 1 135 . 1 1 20 20 GLN H H 1 8.791 0.01 . 1 . . . . . 20 . . . 6160 1 136 . 1 1 20 20 GLN HA H 1 4.437 0.01 . 1 . . . . . 20 . . . 6160 1 137 . 1 1 20 20 GLN HB3 H 1 1.577 0.01 . 2 . . . . . 20 . . . 6160 1 138 . 1 1 20 20 GLN HB2 H 1 1.500 0.01 . 2 . . . . . 20 . . . 6160 1 139 . 1 1 20 20 GLN HG3 H 1 2.437 0.01 . 2 . . . . . 20 . . . 6160 1 140 . 1 1 20 20 GLN HG2 H 1 2.069 0.01 . 2 . . . . . 20 . . . 6160 1 141 . 1 1 20 20 GLN NE2 N 15 115.370 0.1 . 1 . . . . . 20 . . . 6160 1 142 . 1 1 20 20 GLN HE21 H 1 7.074 0.01 . 2 . . . . . 20 . . . 6160 1 143 . 1 1 20 20 GLN HE22 H 1 6.542 0.01 . 2 . . . . . 20 . . . 6160 1 144 . 1 1 21 21 CYS N N 15 115.450 0.1 . 1 . . . . . 21 . . . 6160 1 145 . 1 1 21 21 CYS H H 1 8.680 0.01 . 1 . . . . . 21 . . . 6160 1 146 . 1 1 21 21 CYS HA H 1 4.929 0.01 . 1 . . . . . 21 . . . 6160 1 147 . 1 1 21 21 CYS HB3 H 1 2.590 0.01 . 2 . . . . . 21 . . . 6160 1 148 . 1 1 21 21 CYS HB2 H 1 3.470 0.01 . 2 . . . . . 21 . . . 6160 1 149 . 1 1 22 22 ASP N N 15 118.540 0.1 . 1 . . . . . 22 . . . 6160 1 150 . 1 1 22 22 ASP H H 1 8.037 0.01 . 1 . . . . . 22 . . . 6160 1 151 . 1 1 22 22 ASP HA H 1 4.782 0.01 . 1 . . . . . 22 . . . 6160 1 152 . 1 1 22 22 ASP HB3 H 1 2.749 0.01 . 2 . . . . . 22 . . . 6160 1 153 . 1 1 22 22 ASP HB2 H 1 2.307 0.01 . 2 . . . . . 22 . . . 6160 1 154 . 1 1 23 23 GLU N N 15 118.540 0.1 . 1 . . . . . 23 . . . 6160 1 155 . 1 1 23 23 GLU H H 1 8.732 0.01 . 1 . . . . . 23 . . . 6160 1 156 . 1 1 23 23 GLU HA H 1 4.061 0.01 . 1 . . . . . 23 . . . 6160 1 157 . 1 1 23 23 GLU HB3 H 1 2.029 0.01 . 2 . . . . . 23 . . . 6160 1 158 . 1 1 23 23 GLU HB2 H 1 1.995 0.01 . 2 . . . . . 23 . . . 6160 1 159 . 1 1 23 23 GLU HG3 H 1 2.283 0.01 . 2 . . . . . 23 . . . 6160 1 160 . 1 1 24 24 LEU N N 15 118.280 0.1 . 1 . . . . . 24 . . . 6160 1 161 . 1 1 24 24 LEU H H 1 7.812 0.01 . 1 . . . . . 24 . . . 6160 1 162 . 1 1 24 24 LEU HA H 1 4.461 0.01 . 1 . . . . . 24 . . . 6160 1 163 . 1 1 24 24 LEU HB3 H 1 1.771 0.01 . 2 . . . . . 24 . . . 6160 1 164 . 1 1 24 24 LEU HB2 H 1 1.626 0.01 . 2 . . . . . 24 . . . 6160 1 165 . 1 1 24 24 LEU HG H 1 1.484 0.01 . 1 . . . . . 24 . . . 6160 1 166 . 1 1 24 24 LEU HD11 H 1 0.767 0.01 . 2 . . . . . 24 . . . 6160 1 167 . 1 1 24 24 LEU HD12 H 1 0.767 0.01 . 2 . . . . . 24 . . . 6160 1 168 . 1 1 24 24 LEU HD13 H 1 0.767 0.01 . 2 . . . . . 24 . . . 6160 1 169 . 1 1 24 24 LEU HD21 H 1 0.558 0.01 . 2 . . . . . 24 . . . 6160 1 170 . 1 1 24 24 LEU HD22 H 1 0.558 0.01 . 2 . . . . . 24 . . . 6160 1 171 . 1 1 24 24 LEU HD23 H 1 0.558 0.01 . 2 . . . . . 24 . . . 6160 1 172 . 1 1 25 25 CYS N N 15 119.820 0.1 . 1 . . . . . 25 . . . 6160 1 173 . 1 1 25 25 CYS H H 1 7.869 0.01 . 1 . . . . . 25 . . . 6160 1 174 . 1 1 25 25 CYS HA H 1 4.381 0.01 . 1 . . . . . 25 . . . 6160 1 175 . 1 1 25 25 CYS HB3 H 1 2.900 0.01 . 2 . . . . . 25 . . . 6160 1 176 . 1 1 25 25 CYS HB2 H 1 2.750 0.01 . 2 . . . . . 25 . . . 6160 1 177 . 1 1 26 26 SER N N 15 119.120 0.1 . 1 . . . . . 26 . . . 6160 1 178 . 1 1 26 26 SER H H 1 8.158 0.01 . 1 . . . . . 26 . . . 6160 1 179 . 1 1 26 26 SER HA H 1 4.014 0.01 . 1 . . . . . 26 . . . 6160 1 180 . 1 1 26 26 SER HB3 H 1 3.797 0.01 . 2 . . . . . 26 . . . 6160 1 181 . 1 1 26 26 SER HB2 H 1 3.754 0.01 . 2 . . . . . 26 . . . 6160 1 182 . 1 1 27 27 TYR N N 15 124.440 0.1 . 1 . . . . . 27 . . . 6160 1 183 . 1 1 27 27 TYR H H 1 7.572 0.01 . 1 . . . . . 27 . . . 6160 1 184 . 1 1 27 27 TYR HA H 1 3.955 0.01 . 1 . . . . . 27 . . . 6160 1 185 . 1 1 27 27 TYR HB3 H 1 2.777 0.01 . 2 . . . . . 27 . . . 6160 1 186 . 1 1 27 27 TYR HB2 H 1 2.585 0.01 . 2 . . . . . 27 . . . 6160 1 187 . 1 1 27 27 TYR HD1 H 1 6.284 0.01 . 2 . . . . . 27 . . . 6160 1 188 . 1 1 27 27 TYR HE1 H 1 6.484 0.01 . 2 . . . . . 27 . . . 6160 1 189 . 1 1 28 28 TYR N N 15 115.200 0.1 . 1 . . . . . 28 . . . 6160 1 190 . 1 1 28 28 TYR H H 1 7.187 0.01 . 1 . . . . . 28 . . . 6160 1 191 . 1 1 28 28 TYR HA H 1 4.184 0.01 . 1 . . . . . 28 . . . 6160 1 192 . 1 1 28 28 TYR HB3 H 1 3.179 0.01 . 2 . . . . . 28 . . . 6160 1 193 . 1 1 28 28 TYR HB2 H 1 2.500 0.01 . 2 . . . . . 28 . . . 6160 1 194 . 1 1 28 28 TYR HD1 H 1 7.020 0.01 . 2 . . . . . 28 . . . 6160 1 195 . 1 1 28 28 TYR HE1 H 1 6.651 0.01 . 2 . . . . . 28 . . . 6160 1 196 . 1 1 29 29 GLN N N 15 116.740 0.1 . 1 . . . . . 29 . . . 6160 1 197 . 1 1 29 29 GLN H H 1 7.784 0.01 . 1 . . . . . 29 . . . 6160 1 198 . 1 1 29 29 GLN HA H 1 3.987 0.01 . 1 . . . . . 29 . . . 6160 1 199 . 1 1 29 29 GLN HB3 H 1 2.170 0.01 . 2 . . . . . 29 . . . 6160 1 200 . 1 1 29 29 GLN HB2 H 1 2.123 0.01 . 2 . . . . . 29 . . . 6160 1 201 . 1 1 29 29 GLN HG3 H 1 2.499 0.01 . 2 . . . . . 29 . . . 6160 1 202 . 1 1 29 29 GLN HG2 H 1 2.579 0.01 . 2 . . . . . 29 . . . 6160 1 203 . 1 1 29 29 GLN NE2 N 15 112.320 0.1 . 1 . . . . . 29 . . . 6160 1 204 . 1 1 29 29 GLN HE21 H 1 6.644 0.01 . 2 . . . . . 29 . . . 6160 1 205 . 1 1 29 29 GLN HE22 H 1 7.427 0.01 . 2 . . . . . 29 . . . 6160 1 206 . 1 1 30 30 SER N N 15 110.580 0.1 . 1 . . . . . 30 . . . 6160 1 207 . 1 1 30 30 SER H H 1 8.655 0.01 . 1 . . . . . 30 . . . 6160 1 208 . 1 1 30 30 SER HA H 1 4.680 0.01 . 1 . . . . . 30 . . . 6160 1 209 . 1 1 30 30 SER HB3 H 1 3.463 0.01 . 2 . . . . . 30 . . . 6160 1 210 . 1 1 30 30 SER HB2 H 1 4.113 0.01 . 2 . . . . . 30 . . . 6160 1 211 . 1 1 30 30 SER HG H 1 4.829 0.01 . 1 . . . . . 30 . . . 6160 1 212 . 1 1 31 31 CYS N N 15 122.640 0.1 . 1 . . . . . 31 . . . 6160 1 213 . 1 1 31 31 CYS H H 1 7.937 0.01 . 1 . . . . . 31 . . . 6160 1 214 . 1 1 31 31 CYS HA H 1 4.926 0.01 . 1 . . . . . 31 . . . 6160 1 215 . 1 1 31 31 CYS HB3 H 1 2.590 0.01 . 2 . . . . . 31 . . . 6160 1 216 . 1 1 31 31 CYS HB2 H 1 3.003 0.01 . 2 . . . . . 31 . . . 6160 1 217 . 1 1 32 32 CYS N N 15 120.590 0.1 . 1 . . . . . 32 . . . 6160 1 218 . 1 1 32 32 CYS H H 1 8.309 0.01 . 1 . . . . . 32 . . . 6160 1 219 . 1 1 32 32 CYS HA H 1 4.676 0.01 . 1 . . . . . 32 . . . 6160 1 220 . 1 1 32 32 CYS HB3 H 1 3.185 0.01 . 2 . . . . . 32 . . . 6160 1 221 . 1 1 32 32 CYS HB2 H 1 3.376 0.01 . 2 . . . . . 32 . . . 6160 1 222 . 1 1 33 33 THR N N 15 116.560 0.1 . 1 . . . . . 33 . . . 6160 1 223 . 1 1 33 33 THR H H 1 9.292 0.01 . 1 . . . . . 33 . . . 6160 1 224 . 1 1 33 33 THR HA H 1 3.936 0.01 . 1 . . . . . 33 . . . 6160 1 225 . 1 1 33 33 THR HB H 1 4.226 0.01 . 1 . . . . . 33 . . . 6160 1 226 . 1 1 33 33 THR HG21 H 1 1.236 0.01 . 1 . . . . . 33 . . . 6160 1 227 . 1 1 33 33 THR HG22 H 1 1.236 0.01 . 1 . . . . . 33 . . . 6160 1 228 . 1 1 33 33 THR HG23 H 1 1.236 0.01 . 1 . . . . . 33 . . . 6160 1 229 . 1 1 34 34 ASP N N 15 118.020 0.1 . 1 . . . . . 34 . . . 6160 1 230 . 1 1 34 34 ASP H H 1 7.681 0.01 . 1 . . . . . 34 . . . 6160 1 231 . 1 1 34 34 ASP HA H 1 4.757 0.01 . 1 . . . . . 34 . . . 6160 1 232 . 1 1 34 34 ASP HB3 H 1 3.103 0.01 . 2 . . . . . 34 . . . 6160 1 233 . 1 1 34 34 ASP HB2 H 1 2.382 0.01 . 2 . . . . . 34 . . . 6160 1 234 . 1 1 35 35 TYR N N 15 119.120 0.1 . 1 . . . . . 35 . . . 6160 1 235 . 1 1 35 35 TYR H H 1 7.521 0.01 . 1 . . . . . 35 . . . 6160 1 236 . 1 1 35 35 TYR HA H 1 3.680 0.01 . 1 . . . . . 35 . . . 6160 1 237 . 1 1 35 35 TYR HB3 H 1 2.854 0.01 . 2 . . . . . 35 . . . 6160 1 238 . 1 1 35 35 TYR HB2 H 1 3.447 0.01 . 2 . . . . . 35 . . . 6160 1 239 . 1 1 35 35 TYR HD1 H 1 7.042 0.01 . 2 . . . . . 35 . . . 6160 1 240 . 1 1 35 35 TYR HE1 H 1 6.552 0.01 . 2 . . . . . 35 . . . 6160 1 241 . 1 1 36 36 THR N N 15 113.400 0.1 . 1 . . . . . 36 . . . 6160 1 242 . 1 1 36 36 THR H H 1 8.466 0.01 . 1 . . . . . 36 . . . 6160 1 243 . 1 1 36 36 THR HA H 1 3.187 0.01 . 1 . . . . . 36 . . . 6160 1 244 . 1 1 36 36 THR HB H 1 3.994 0.01 . 1 . . . . . 36 . . . 6160 1 245 . 1 1 36 36 THR HG21 H 1 1.080 0.01 . 1 . . . . . 36 . . . 6160 1 246 . 1 1 36 36 THR HG22 H 1 1.080 0.01 . 1 . . . . . 36 . . . 6160 1 247 . 1 1 36 36 THR HG23 H 1 1.080 0.01 . 1 . . . . . 36 . . . 6160 1 248 . 1 1 37 37 ALA N N 15 121.870 0.1 . 1 . . . . . 37 . . . 6160 1 249 . 1 1 37 37 ALA H H 1 7.421 0.01 . 1 . . . . . 37 . . . 6160 1 250 . 1 1 37 37 ALA HA H 1 3.860 0.01 . 1 . . . . . 37 . . . 6160 1 251 . 1 1 37 37 ALA HB1 H 1 1.245 0.01 . 1 . . . . . 37 . . . 6160 1 252 . 1 1 37 37 ALA HB2 H 1 1.245 0.01 . 1 . . . . . 37 . . . 6160 1 253 . 1 1 37 37 ALA HB3 H 1 1.245 0.01 . 1 . . . . . 37 . . . 6160 1 254 . 1 1 38 38 GLU N N 15 112.370 0.1 . 1 . . . . . 38 . . . 6160 1 255 . 1 1 38 38 GLU H H 1 7.954 0.01 . 1 . . . . . 38 . . . 6160 1 256 . 1 1 38 38 GLU HA H 1 4.016 0.01 . 1 . . . . . 38 . . . 6160 1 257 . 1 1 38 38 GLU HB3 H 1 1.471 0.01 . 2 . . . . . 38 . . . 6160 1 258 . 1 1 38 38 GLU HB2 H 1 1.744 0.01 . 2 . . . . . 38 . . . 6160 1 259 . 1 1 38 38 GLU HG3 H 1 2.072 0.01 . 2 . . . . . 38 . . . 6160 1 260 . 1 1 39 39 CYS N N 15 113.400 0.1 . 1 . . . . . 39 . . . 6160 1 261 . 1 1 39 39 CYS H H 1 8.269 0.01 . 1 . . . . . 39 . . . 6160 1 262 . 1 1 39 39 CYS HA H 1 4.870 0.01 . 1 . . . . . 39 . . . 6160 1 263 . 1 1 39 39 CYS HB3 H 1 2.070 0.01 . 2 . . . . . 39 . . . 6160 1 264 . 1 1 39 39 CYS HB2 H 1 3.105 0.01 . 2 . . . . . 39 . . . 6160 1 265 . 1 1 40 40 LYS N N 15 120.330 0.1 . 1 . . . . . 40 . . . 6160 1 266 . 1 1 40 40 LYS H H 1 7.475 0.01 . 1 . . . . . 40 . . . 6160 1 267 . 1 1 40 40 LYS HA H 1 4.419 0.01 . 1 . . . . . 40 . . . 6160 1 268 . 1 1 40 40 LYS HB3 H 1 1.585 0.01 . 2 . . . . . 40 . . . 6160 1 269 . 1 1 40 40 LYS HB2 H 1 1.633 0.01 . 2 . . . . . 40 . . . 6160 1 270 . 1 1 40 40 LYS HG3 H 1 1.139 0.01 . 2 . . . . . 40 . . . 6160 1 271 . 1 1 40 40 LYS HG2 H 1 1.031 0.01 . 2 . . . . . 40 . . . 6160 1 272 . 1 1 40 40 LYS HD3 H 1 1.776 0.01 . 2 . . . . . 40 . . . 6160 1 273 . 1 1 40 40 LYS HD2 H 1 1.750 0.01 . 2 . . . . . 40 . . . 6160 1 274 . 1 1 40 40 LYS HE2 H 1 2.880 0.01 . 2 . . . . . 40 . . . 6160 1 275 . 1 1 41 41 PRO HA H 1 4.215 0.01 . 1 . . . . . 41 . . . 6160 1 276 . 1 1 41 41 PRO HB3 H 1 1.910 0.01 . 2 . . . . . 41 . . . 6160 1 277 . 1 1 41 41 PRO HB2 H 1 2.270 0.01 . 2 . . . . . 41 . . . 6160 1 278 . 1 1 41 41 PRO HG3 H 1 1.772 0.01 . 2 . . . . . 41 . . . 6160 1 279 . 1 1 41 41 PRO HG2 H 1 2.115 0.01 . 2 . . . . . 41 . . . 6160 1 280 . 1 1 41 41 PRO HD3 H 1 3.393 0.01 . 2 . . . . . 41 . . . 6160 1 281 . 1 1 41 41 PRO HD2 H 1 3.174 0.01 . 2 . . . . . 41 . . . 6160 1 282 . 1 1 42 42 GLN N N 15 119.820 0.1 . 1 . . . . . 42 . . . 6160 1 283 . 1 1 42 42 GLN H H 1 8.467 0.01 . 1 . . . . . 42 . . . 6160 1 284 . 1 1 42 42 GLN HA H 1 4.164 0.01 . 1 . . . . . 42 . . . 6160 1 285 . 1 1 42 42 GLN HB3 H 1 1.949 0.01 . 2 . . . . . 42 . . . 6160 1 286 . 1 1 42 42 GLN HB2 H 1 1.832 0.01 . 2 . . . . . 42 . . . 6160 1 287 . 1 1 42 42 GLN HG2 H 1 2.244 0.01 . 2 . . . . . 42 . . . 6160 1 288 . 1 1 42 42 GLN NE2 N 15 112.690 0.1 . 1 . . . . . 42 . . . 6160 1 289 . 1 1 42 42 GLN HE21 H 1 6.755 0.01 . 2 . . . . . 42 . . . 6160 1 290 . 1 1 42 42 GLN HE22 H 1 7.446 0.01 . 2 . . . . . 42 . . . 6160 1 291 . 1 1 43 43 VAL N N 15 121.360 0.1 . 1 . . . . . 43 . . . 6160 1 292 . 1 1 43 43 VAL H H 1 8.054 0.01 . 1 . . . . . 43 . . . 6160 1 293 . 1 1 43 43 VAL HA H 1 4.038 0.01 . 1 . . . . . 43 . . . 6160 1 294 . 1 1 43 43 VAL HB H 1 1.949 0.01 . 1 . . . . . 43 . . . 6160 1 295 . 1 1 43 43 VAL HG21 H 1 0.796 0.01 . 2 . . . . . 43 . . . 6160 1 296 . 1 1 43 43 VAL HG22 H 1 0.796 0.01 . 2 . . . . . 43 . . . 6160 1 297 . 1 1 43 43 VAL HG23 H 1 0.796 0.01 . 2 . . . . . 43 . . . 6160 1 298 . 1 1 43 43 VAL HG11 H 1 0.790 0.01 . 2 . . . . . 43 . . . 6160 1 299 . 1 1 43 43 VAL HG12 H 1 0.790 0.01 . 2 . . . . . 43 . . . 6160 1 300 . 1 1 43 43 VAL HG13 H 1 0.790 0.01 . 2 . . . . . 43 . . . 6160 1 301 . 1 1 44 44 THR N N 15 118.540 0.1 . 1 . . . . . 44 . . . 6160 1 302 . 1 1 44 44 THR H H 1 8.182 0.01 . 1 . . . . . 44 . . . 6160 1 303 . 1 1 44 44 THR HA H 1 4.211 0.01 . 1 . . . . . 44 . . . 6160 1 304 . 1 1 44 44 THR HB H 1 4.030 0.01 . 1 . . . . . 44 . . . 6160 1 305 . 1 1 44 44 THR HG21 H 1 1.047 0.01 . 1 . . . . . 44 . . . 6160 1 306 . 1 1 44 44 THR HG22 H 1 1.047 0.01 . 1 . . . . . 44 . . . 6160 1 307 . 1 1 44 44 THR HG23 H 1 1.047 0.01 . 1 . . . . . 44 . . . 6160 1 308 . 1 1 45 45 ARG N N 15 123.720 0.1 . 1 . . . . . 45 . . . 6160 1 309 . 1 1 45 45 ARG H H 1 8.307 0.01 . 1 . . . . . 45 . . . 6160 1 310 . 1 1 45 45 ARG HA H 1 4.210 0.01 . 1 . . . . . 45 . . . 6160 1 311 . 1 1 45 45 ARG HB3 H 1 1.730 0.01 . 2 . . . . . 45 . . . 6160 1 312 . 1 1 45 45 ARG HB2 H 1 1.619 0.01 . 2 . . . . . 45 . . . 6160 1 313 . 1 1 45 45 ARG HG3 H 1 1.450 0.01 . 2 . . . . . 45 . . . 6160 1 314 . 1 1 45 45 ARG HG2 H 1 1.492 0.01 . 2 . . . . . 45 . . . 6160 1 315 . 1 1 45 45 ARG HD2 H 1 2.994 0.01 . 2 . . . . . 45 . . . 6160 1 316 . 1 1 45 45 ARG HE H 1 7.190 0.01 . 1 . . . . . 45 . . . 6160 1 317 . 1 1 46 46 GLY N N 15 110.390 0.1 . 1 . . . . . 46 . . . 6160 1 318 . 1 1 46 46 GLY H H 1 8.302 0.01 . 1 . . . . . 46 . . . 6160 1 319 . 1 1 46 46 GLY HA3 H 1 3.848 0.01 . 2 . . . . . 46 . . . 6160 1 320 . 1 1 46 46 GLY HA2 H 1 3.786 0.01 . 2 . . . . . 46 . . . 6160 1 321 . 1 1 47 47 ASP N N 15 119.820 0.1 . 1 . . . . . 47 . . . 6160 1 322 . 1 1 47 47 ASP H H 1 8.165 0.01 . 1 . . . . . 47 . . . 6160 1 323 . 1 1 47 47 ASP HA H 1 4.459 0.01 . 1 . . . . . 47 . . . 6160 1 324 . 1 1 47 47 ASP HB3 H 1 2.474 0.01 . 2 . . . . . 47 . . . 6160 1 325 . 1 1 47 47 ASP HB2 H 1 2.140 0.01 . 2 . . . . . 47 . . . 6160 1 326 . 1 1 48 48 VAL N N 15 119.380 0.1 . 1 . . . . . 48 . . . 6160 1 327 . 1 1 48 48 VAL H H 1 7.839 0.01 . 1 . . . . . 48 . . . 6160 1 328 . 1 1 48 48 VAL HA H 1 3.929 0.01 . 1 . . . . . 48 . . . 6160 1 329 . 1 1 48 48 VAL HB H 1 1.856 0.01 . 1 . . . . . 48 . . . 6160 1 330 . 1 1 48 48 VAL HG21 H 1 0.671 0.01 . 2 . . . . . 48 . . . 6160 1 331 . 1 1 48 48 VAL HG22 H 1 0.671 0.01 . 2 . . . . . 48 . . . 6160 1 332 . 1 1 48 48 VAL HG23 H 1 0.671 0.01 . 2 . . . . . 48 . . . 6160 1 333 . 1 1 48 48 VAL HG11 H 1 0.670 0.01 . 2 . . . . . 48 . . . 6160 1 334 . 1 1 48 48 VAL HG12 H 1 0.670 0.01 . 2 . . . . . 48 . . . 6160 1 335 . 1 1 48 48 VAL HG13 H 1 0.670 0.01 . 2 . . . . . 48 . . . 6160 1 336 . 1 1 49 49 PHE N N 15 123.670 0.1 . 1 . . . . . 49 . . . 6160 1 337 . 1 1 49 49 PHE H H 1 8.271 0.01 . 1 . . . . . 49 . . . 6160 1 338 . 1 1 49 49 PHE HA H 1 4.576 0.01 . 1 . . . . . 49 . . . 6160 1 339 . 1 1 49 49 PHE HB3 H 1 2.995 0.01 . 2 . . . . . 49 . . . 6160 1 340 . 1 1 49 49 PHE HB2 H 1 2.897 0.01 . 2 . . . . . 49 . . . 6160 1 341 . 1 1 49 49 PHE HD1 H 1 7.130 0.01 . 2 . . . . . 49 . . . 6160 1 342 . 1 1 49 49 PHE HE1 H 1 7.206 0.01 . 2 . . . . . 49 . . . 6160 1 343 . 1 1 49 49 PHE HZ H 1 7.158 0.01 . 1 . . . . . 49 . . . 6160 1 344 . 1 1 50 50 THR N N 15 116.740 0.1 . 1 . . . . . 50 . . . 6160 1 345 . 1 1 50 50 THR H H 1 7.978 0.01 . 1 . . . . . 50 . . . 6160 1 346 . 1 1 50 50 THR HA H 1 4.125 0.01 . 1 . . . . . 50 . . . 6160 1 347 . 1 1 50 50 THR HB H 1 4.042 0.01 . 1 . . . . . 50 . . . 6160 1 348 . 1 1 50 50 THR HG21 H 1 1.037 0.01 . 1 . . . . . 50 . . . 6160 1 349 . 1 1 50 50 THR HG22 H 1 1.037 0.01 . 1 . . . . . 50 . . . 6160 1 350 . 1 1 50 50 THR HG23 H 1 1.037 0.01 . 1 . . . . . 50 . . . 6160 1 351 . 1 1 51 51 MET N N 15 128.040 0.1 . 1 . . . . . 51 . . . 6160 1 352 . 1 1 51 51 MET H H 1 7.911 0.01 . 1 . . . . . 51 . . . 6160 1 353 . 1 1 51 51 MET HA H 1 4.448 0.01 . 1 . . . . . 51 . . . 6160 1 354 . 1 1 51 51 MET HB3 H 1 2.140 0.01 . 2 . . . . . 51 . . . 6160 1 355 . 1 1 51 51 MET HB2 H 1 2.460 0.01 . 2 . . . . . 51 . . . 6160 1 356 . 1 1 51 51 MET HG3 H 1 4.240 0.01 . 2 . . . . . 51 . . . 6160 1 357 . 1 1 51 51 MET HG2 H 1 4.400 0.01 . 2 . . . . . 51 . . . 6160 1 stop_ save_