data_6299 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6299 _Entry.Title ; Structure of a Chordin-like Cysteine-rich Repeat (VWC module) from Collagen IIA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-08-26 _Entry.Accession_date 2004-08-26 _Entry.Last_release_date 2004-08-26 _Entry.Original_release_date 2004-08-26 _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 J. O'Leary . M. . . 6299 2 J. Hamilton . M. . . 6299 3 C. Deane . M. . . 6299 4 N. Valeyev . V. . . 6299 5 L. Sandell . J. . . 6299 6 A. Downing . K. . . 6299 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6299 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 177 6299 '15N chemical shifts' 65 6299 '1H chemical shifts' 414 6299 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 . . 2004-12-06 . original BMRB . 6299 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1U5M 'BMRB Entry Tracking System' 6299 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6299 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15466413 _Citation.Full_citation . _Citation.Title ; Solution Structure and Dynamics of a Prototypical Chordin-like Cysteine-rich Repeat (von Willebrand Factor Type C Module) from Collagen IIA ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 279 _Citation.Journal_issue 51 _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 53857 _Citation.Page_last 53866 _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 J. O'Leary . M. . . 6299 1 2 J. Hamilton . M. . . 6299 1 3 C. Deane . M. . . 6299 1 4 N. Valeyev . V. . . 6299 1 5 L. Sandell . J. . . 6299 1 6 A. Downing . K. . . 6299 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '5 disulfide bonds' 6299 1 beta-sheet 6299 1 'two sub-domain architecture' 6299 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_sysytem_collagen _Assembly.Sf_category assembly _Assembly.Sf_framecode sysytem_collagen _Assembly.Entry_ID 6299 _Assembly.ID 1 _Assembly.Name 'alpha 1 type II collagen isoform 1' _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 6299 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 'alpha 1 type II collagen isoform 1' 1 $collagen . . . native . . . . . 6299 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 10 10 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . . . 6299 1 2 disulfide single . 1 . 1 CYS 28 28 SG . 1 . 1 CYS 61 61 SG . . . . . . . . . . . . 6299 1 3 disulfide single . 1 . 1 CYS 31 31 SG . 1 . 1 CYS 40 40 SG . . . . . . . . . . . . 6299 1 4 disulfide single . 1 . 1 CYS 45 45 SG . 1 . 1 CYS 62 62 SG . . . . . . . . . . . . 6299 1 5 disulfide single . 1 . 1 CYS 51 51 SG . 1 . 1 CYS 65 65 SG . . . . . . . . . . . . 6299 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 1U5M . . . . . . 6299 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'alpha 1 type II collagen isoform 1' abbreviation 6299 1 'alpha 1 type II collagen isoform 1' system 6299 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_collagen _Entity.Sf_category entity _Entity.Sf_framecode collagen _Entity.Entry_ID 6299 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'alpha 1 type II collagen isoform 1' _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 ; YVEFQEAGSCVQDGQRYNDK DVWKPEPCRICVCDTGTVLC DDIICEDVKDCLSPEIPFGE CCPICPADLAAAA ; _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 73 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _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 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 1 no PDB 1U5M . 'Structure Of A Chordin-Like Cysteine-Rich Repeat (Vwc Module) From Collagen Iia' . . . . . 100.00 73 100.00 100.00 6.15e-34 . . . . 6299 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'alpha 1 type II collagen isoform 1' abbreviation 6299 1 'alpha 1 type II collagen isoform 1' common 6299 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 . TYR . 6299 1 2 . VAL . 6299 1 3 . GLU . 6299 1 4 . PHE . 6299 1 5 . GLN . 6299 1 6 . GLU . 6299 1 7 . ALA . 6299 1 8 . GLY . 6299 1 9 . SER . 6299 1 10 . CYS . 6299 1 11 . VAL . 6299 1 12 . GLN . 6299 1 13 . ASP . 6299 1 14 . GLY . 6299 1 15 . GLN . 6299 1 16 . ARG . 6299 1 17 . TYR . 6299 1 18 . ASN . 6299 1 19 . ASP . 6299 1 20 . LYS . 6299 1 21 . ASP . 6299 1 22 . VAL . 6299 1 23 . TRP . 6299 1 24 . LYS . 6299 1 25 . PRO . 6299 1 26 . GLU . 6299 1 27 . PRO . 6299 1 28 . CYS . 6299 1 29 . ARG . 6299 1 30 . ILE . 6299 1 31 . CYS . 6299 1 32 . VAL . 6299 1 33 . CYS . 6299 1 34 . ASP . 6299 1 35 . THR . 6299 1 36 . GLY . 6299 1 37 . THR . 6299 1 38 . VAL . 6299 1 39 . LEU . 6299 1 40 . CYS . 6299 1 41 . ASP . 6299 1 42 . ASP . 6299 1 43 . ILE . 6299 1 44 . ILE . 6299 1 45 . CYS . 6299 1 46 . GLU . 6299 1 47 . ASP . 6299 1 48 . VAL . 6299 1 49 . LYS . 6299 1 50 . ASP . 6299 1 51 . CYS . 6299 1 52 . LEU . 6299 1 53 . SER . 6299 1 54 . PRO . 6299 1 55 . GLU . 6299 1 56 . ILE . 6299 1 57 . PRO . 6299 1 58 . PHE . 6299 1 59 . GLY . 6299 1 60 . GLU . 6299 1 61 . CYS . 6299 1 62 . CYS . 6299 1 63 . PRO . 6299 1 64 . ILE . 6299 1 65 . CYS . 6299 1 66 . PRO . 6299 1 67 . ALA . 6299 1 68 . ASP . 6299 1 69 . LEU . 6299 1 70 . ALA . 6299 1 71 . ALA . 6299 1 72 . ALA . 6299 1 73 . ALA . 6299 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 . TYR 1 1 6299 1 . VAL 2 2 6299 1 . GLU 3 3 6299 1 . PHE 4 4 6299 1 . GLN 5 5 6299 1 . GLU 6 6 6299 1 . ALA 7 7 6299 1 . GLY 8 8 6299 1 . SER 9 9 6299 1 . CYS 10 10 6299 1 . VAL 11 11 6299 1 . GLN 12 12 6299 1 . ASP 13 13 6299 1 . GLY 14 14 6299 1 . GLN 15 15 6299 1 . ARG 16 16 6299 1 . TYR 17 17 6299 1 . ASN 18 18 6299 1 . ASP 19 19 6299 1 . LYS 20 20 6299 1 . ASP 21 21 6299 1 . VAL 22 22 6299 1 . TRP 23 23 6299 1 . LYS 24 24 6299 1 . PRO 25 25 6299 1 . GLU 26 26 6299 1 . PRO 27 27 6299 1 . CYS 28 28 6299 1 . ARG 29 29 6299 1 . ILE 30 30 6299 1 . CYS 31 31 6299 1 . VAL 32 32 6299 1 . CYS 33 33 6299 1 . ASP 34 34 6299 1 . THR 35 35 6299 1 . GLY 36 36 6299 1 . THR 37 37 6299 1 . VAL 38 38 6299 1 . LEU 39 39 6299 1 . CYS 40 40 6299 1 . ASP 41 41 6299 1 . ASP 42 42 6299 1 . ILE 43 43 6299 1 . ILE 44 44 6299 1 . CYS 45 45 6299 1 . GLU 46 46 6299 1 . ASP 47 47 6299 1 . VAL 48 48 6299 1 . LYS 49 49 6299 1 . ASP 50 50 6299 1 . CYS 51 51 6299 1 . LEU 52 52 6299 1 . SER 53 53 6299 1 . PRO 54 54 6299 1 . GLU 55 55 6299 1 . ILE 56 56 6299 1 . PRO 57 57 6299 1 . PHE 58 58 6299 1 . GLY 59 59 6299 1 . GLU 60 60 6299 1 . CYS 61 61 6299 1 . CYS 62 62 6299 1 . PRO 63 63 6299 1 . ILE 64 64 6299 1 . CYS 65 65 6299 1 . PRO 66 66 6299 1 . ALA 67 67 6299 1 . ASP 68 68 6299 1 . LEU 69 69 6299 1 . ALA 70 70 6299 1 . ALA 71 71 6299 1 . ALA 72 72 6299 1 . ALA 73 73 6299 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 6299 _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 $collagen . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 6299 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 6299 _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 $collagen . 'recombinant technology' 'Pichia pastoris' 'Pichia pastoris' . . Pichia pastoris GS115 . . . . . PPICK9K-CRCOLIIA . . . 6299 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6299 _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 'alpha 1 type II collagen isoform 1' [U-15N] . . 1 $collagen . . 0.8 . . mM . . . . 6299 1 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 6299 1 3 NaN3 . . . . . . . 0.02 . . % . . . . 6299 1 4 H2O . . . . . . . 90 . . % . . . . 6299 1 5 D2O . . . . . . . 10 . . % . . . . 6299 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6299 _Sample.ID 2 _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 'alpha 1 type II collagen isoform 1' [U-15N] . . 1 $collagen . . 0.8 . . mM . . . . 6299 2 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 6299 2 3 NaN3 . . . . . . . 0.02 . . % . . . . 6299 2 4 D2O . . . . . . . 99.9 . . % . . . . 6299 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 6299 _Sample.ID 3 _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 'alpha 1 type II collagen isoform 1' '[U-13C; U-15N]' . . 1 $collagen . . 0.8 . . mM . . . . 6299 3 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 6299 3 3 NaN3 . . . . . . . 0.02 . . % . . . . 6299 3 4 H2O . . . . . . . 90 . . % . . . . 6299 3 5 D2O . . . . . . . 10 . . % . . . . 6299 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6299 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 6299 1 pH 6.0 . n/a 6299 1 pressure 1 . atm 6299 1 temperature 298 . K 6299 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 6299 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 1.0.6 _Software.DOI . _Software.Details 'Guntert, P.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6299 1 'structure solution' 6299 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6299 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer GE _NMR_spectrometer.Model Omega _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 6299 _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 GE Omega . 750 . . . 6299 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 6299 _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-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6299 1 2 HMQC-J . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6299 1 3 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6299 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 6299 _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 C 13 . . . . . . ppm 76.01 . . 1.0 . . . . . 6299 1 H 1 water . . . . . ppm 4.75 . . 1.0 . . . . . 6299 1 N 15 . . . . . . ppm 39.04 . . 1.0 . . . . . 6299 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6299 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_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 '3D 15N-separated NOESY' 1 $sample_1 . 6299 1 2 HMQC-J 1 $sample_1 . 6299 1 3 '2D NOESY' 1 $sample_1 . 6299 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 TYR HA H 1 4.231 0.03 . 1 . . . . . . . . . 6299 1 2 . 1 1 1 1 TYR HD2 H 1 7.024 0.03 . 3 . . . . . . . . . 6299 1 3 . 1 1 1 1 TYR HE2 H 1 6.710 0.03 . 3 . . . . . . . . . 6299 1 4 . 1 1 2 2 VAL CA C 13 61.884 0.3 . 1 . . . . . . . . . 6299 1 5 . 1 1 2 2 VAL N N 15 119.504 0.3 . 1 . . . . . . . . . 6299 1 6 . 1 1 2 2 VAL H H 1 8.274 0.03 . 1 . . . . . . . . . 6299 1 7 . 1 1 2 2 VAL HA H 1 4.048 0.03 . 1 . . . . . . . . . 6299 1 8 . 1 1 2 2 VAL HB H 1 2.165 0.03 . 1 . . . . . . . . . 6299 1 9 . 1 1 2 2 VAL HG11 H 1 0.826 0.03 . 4 . . . . . . . . . 6299 1 10 . 1 1 2 2 VAL HG12 H 1 0.826 0.03 . 4 . . . . . . . . . 6299 1 11 . 1 1 2 2 VAL HG13 H 1 0.826 0.03 . 4 . . . . . . . . . 6299 1 12 . 1 1 3 3 GLU CA C 13 56.229 0.3 . 1 . . . . . . . . . 6299 1 13 . 1 1 3 3 GLU CB C 13 29.957 0.3 . 1 . . . . . . . . . 6299 1 14 . 1 1 3 3 GLU N N 15 124.588 0.3 . 1 . . . . . . . . . 6299 1 15 . 1 1 3 3 GLU H H 1 8.416 0.03 . 1 . . . . . . . . . 6299 1 16 . 1 1 3 3 GLU HA H 1 4.152 0.03 . 1 . . . . . . . . . 6299 1 17 . 1 1 3 3 GLU HB2 H 1 1.917 0.03 . 2 . . . . . . . . . 6299 1 18 . 1 1 3 3 GLU HG2 H 1 1.863 0.03 . 2 . . . . . . . . . 6299 1 19 . 1 1 4 4 PHE CA C 13 57.805 0.3 . 1 . . . . . . . . . 6299 1 20 . 1 1 4 4 PHE CB C 13 38.962 0.3 . 1 . . . . . . . . . 6299 1 21 . 1 1 4 4 PHE N N 15 121.697 0.3 . 1 . . . . . . . . . 6299 1 22 . 1 1 4 4 PHE H H 1 8.284 0.03 . 1 . . . . . . . . . 6299 1 23 . 1 1 4 4 PHE HA H 1 4.506 0.03 . 1 . . . . . . . . . 6299 1 24 . 1 1 4 4 PHE HB2 H 1 2.976 0.03 . 2 . . . . . . . . . 6299 1 25 . 1 1 4 4 PHE HB3 H 1 3.009 0.03 . 2 . . . . . . . . . 6299 1 26 . 1 1 4 4 PHE HD2 H 1 7.119 0.03 . 3 . . . . . . . . . 6299 1 27 . 1 1 4 4 PHE HE2 H 1 7.214 0.03 . 3 . . . . . . . . . 6299 1 28 . 1 1 5 5 GLN CA C 13 54.653 0.3 . 1 . . . . . . . . . 6299 1 29 . 1 1 5 5 GLN CB C 13 29.276 0.3 . 1 . . . . . . . . . 6299 1 30 . 1 1 5 5 GLN N N 15 123.450 0.3 . 1 . . . . . . . . . 6299 1 31 . 1 1 5 5 GLN H H 1 8.261 0.03 . 1 . . . . . . . . . 6299 1 32 . 1 1 5 5 GLN HA H 1 4.244 0.03 . 1 . . . . . . . . . 6299 1 33 . 1 1 5 5 GLN HB2 H 1 1.851 0.03 . 2 . . . . . . . . . 6299 1 34 . 1 1 5 5 GLN HB3 H 1 1.964 0.03 . 2 . . . . . . . . . 6299 1 35 . 1 1 5 5 GLN HG2 H 1 2.220 0.03 . 2 . . . . . . . . . 6299 1 36 . 1 1 5 5 GLN HG3 H 1 2.251 0.03 . 2 . . . . . . . . . 6299 1 37 . 1 1 5 5 GLN HE21 H 1 6.876 0.03 . 2 . . . . . . . . . 6299 1 38 . 1 1 5 5 GLN HE22 H 1 7.125 0.03 . 2 . . . . . . . . . 6299 1 39 . 1 1 6 6 GLU CA C 13 57.017 0.3 . 1 . . . . . . . . . 6299 1 40 . 1 1 6 6 GLU CB C 13 29.609 0.3 . 1 . . . . . . . . . 6299 1 41 . 1 1 6 6 GLU C C 13 177.437 0.3 . 1 . . . . . . . . . 6299 1 42 . 1 1 6 6 GLU N N 15 122.397 0.3 . 1 . . . . . . . . . 6299 1 43 . 1 1 6 6 GLU H H 1 8.387 0.03 . 1 . . . . . . . . . 6299 1 44 . 1 1 6 6 GLU HA H 1 4.038 0.03 . 1 . . . . . . . . . 6299 1 45 . 1 1 6 6 GLU HB2 H 1 1.926 0.03 . 2 . . . . . . . . . 6299 1 46 . 1 1 6 6 GLU HB3 H 1 1.991 0.03 . 2 . . . . . . . . . 6299 1 47 . 1 1 6 6 GLU HG2 H 1 2.263 0.03 . 2 . . . . . . . . . 6299 1 48 . 1 1 7 7 ALA CA C 13 53.578 0.3 . 1 . . . . . . . . . 6299 1 49 . 1 1 7 7 ALA CB C 13 18.758 0.3 . 1 . . . . . . . . . 6299 1 50 . 1 1 7 7 ALA C C 13 178.646 0.3 . 1 . . . . . . . . . 6299 1 51 . 1 1 7 7 ALA N N 15 124.763 0.3 . 1 . . . . . . . . . 6299 1 52 . 1 1 7 7 ALA H H 1 8.494 0.03 . 1 . . . . . . . . . 6299 1 53 . 1 1 7 7 ALA HA H 1 4.245 0.03 . 1 . . . . . . . . . 6299 1 54 . 1 1 7 7 ALA HB1 H 1 1.368 0.03 . 1 . . . . . . . . . 6299 1 55 . 1 1 7 7 ALA HB2 H 1 1.368 0.03 . 1 . . . . . . . . . 6299 1 56 . 1 1 7 7 ALA HB3 H 1 1.368 0.03 . 1 . . . . . . . . . 6299 1 57 . 1 1 8 8 GLY CA C 13 45.827 0.3 . 1 . . . . . . . . . 6299 1 58 . 1 1 8 8 GLY C C 13 172.339 0.3 . 1 . . . . . . . . . 6299 1 59 . 1 1 8 8 GLY N N 15 110.658 0.3 . 1 . . . . . . . . . 6299 1 60 . 1 1 8 8 GLY H H 1 8.715 0.03 . 1 . . . . . . . . . 6299 1 61 . 1 1 8 8 GLY HA2 H 1 3.577 0.03 . 2 . . . . . . . . . 6299 1 62 . 1 1 8 8 GLY HA3 H 1 3.934 0.03 . 2 . . . . . . . . . 6299 1 63 . 1 1 9 9 SER CA C 13 58.335 0.3 . 1 . . . . . . . . . 6299 1 64 . 1 1 9 9 SER CB C 13 64.612 0.3 . 1 . . . . . . . . . 6299 1 65 . 1 1 9 9 SER C C 13 173.751 0.3 . 1 . . . . . . . . . 6299 1 66 . 1 1 9 9 SER N N 15 112.039 0.3 . 1 . . . . . . . . . 6299 1 67 . 1 1 9 9 SER H H 1 7.559 0.03 . 1 . . . . . . . . . 6299 1 68 . 1 1 9 9 SER HA H 1 4.627 0.03 . 1 . . . . . . . . . 6299 1 69 . 1 1 9 9 SER HB2 H 1 4.089 0.03 . 2 . . . . . . . . . 6299 1 70 . 1 1 10 10 CYS CA C 13 56.531 0.3 . 1 . . . . . . . . . 6299 1 71 . 1 1 10 10 CYS CB C 13 44.898 0.3 . 1 . . . . . . . . . 6299 1 72 . 1 1 10 10 CYS C C 13 174.315 0.3 . 1 . . . . . . . . . 6299 1 73 . 1 1 10 10 CYS N N 15 115.377 0.3 . 1 . . . . . . . . . 6299 1 74 . 1 1 10 10 CYS H H 1 9.130 0.03 . 1 . . . . . . . . . 6299 1 75 . 1 1 10 10 CYS HA H 1 5.030 0.03 . 1 . . . . . . . . . 6299 1 76 . 1 1 10 10 CYS HB2 H 1 2.611 0.03 . 2 . . . . . . . . . 6299 1 77 . 1 1 10 10 CYS HB3 H 1 3.106 0.03 . 2 . . . . . . . . . 6299 1 78 . 1 1 11 11 VAL CA C 13 59.998 0.3 . 1 . . . . . . . . . 6299 1 79 . 1 1 11 11 VAL CB C 13 38.341 0.3 . 1 . . . . . . . . . 6299 1 80 . 1 1 11 11 VAL C C 13 174.412 0.3 . 1 . . . . . . . . . 6299 1 81 . 1 1 11 11 VAL N N 15 120.193 0.3 . 1 . . . . . . . . . 6299 1 82 . 1 1 11 11 VAL H H 1 8.413 0.03 . 1 . . . . . . . . . 6299 1 83 . 1 1 11 11 VAL HA H 1 5.019 0.03 . 1 . . . . . . . . . 6299 1 84 . 1 1 11 11 VAL HB H 1 1.821 0.03 . 1 . . . . . . . . . 6299 1 85 . 1 1 11 11 VAL HG11 H 1 0.747 0.03 . 4 . . . . . . . . . 6299 1 86 . 1 1 11 11 VAL HG12 H 1 0.747 0.03 . 4 . . . . . . . . . 6299 1 87 . 1 1 11 11 VAL HG13 H 1 0.747 0.03 . 4 . . . . . . . . . 6299 1 88 . 1 1 11 11 VAL HG21 H 1 0.729 0.03 . 4 . . . . . . . . . 6299 1 89 . 1 1 11 11 VAL HG22 H 1 0.729 0.03 . 4 . . . . . . . . . 6299 1 90 . 1 1 11 11 VAL HG23 H 1 0.729 0.03 . 4 . . . . . . . . . 6299 1 91 . 1 1 12 12 GLN CA C 13 55.571 0.3 . 1 . . . . . . . . . 6299 1 92 . 1 1 12 12 GLN CB C 13 34.027 0.3 . 1 . . . . . . . . . 6299 1 93 . 1 1 12 12 GLN C C 13 174.748 0.3 . 1 . . . . . . . . . 6299 1 94 . 1 1 12 12 GLN N N 15 124.939 0.3 . 1 . . . . . . . . . 6299 1 95 . 1 1 12 12 GLN H H 1 8.844 0.03 . 1 . . . . . . . . . 6299 1 96 . 1 1 12 12 GLN HA H 1 4.596 0.03 . 1 . . . . . . . . . 6299 1 97 . 1 1 12 12 GLN HB2 H 1 2.231 0.03 . 2 . . . . . . . . . 6299 1 98 . 1 1 12 12 GLN HB3 H 1 2.476 0.03 . 2 . . . . . . . . . 6299 1 99 . 1 1 12 12 GLN HG2 H 1 1.985 0.03 . 2 . . . . . . . . . 6299 1 100 . 1 1 12 12 GLN NE2 N 15 111.830 0.3 . 1 . . . . . . . . . 6299 1 101 . 1 1 12 12 GLN HE21 H 1 6.242 0.03 . 2 . . . . . . . . . 6299 1 102 . 1 1 12 12 GLN HE22 H 1 8.159 0.03 . 2 . . . . . . . . . 6299 1 103 . 1 1 13 13 ASP CA C 13 55.534 0.3 . 1 . . . . . . . . . 6299 1 104 . 1 1 13 13 ASP CB C 13 39.622 0.3 . 1 . . . . . . . . . 6299 1 105 . 1 1 13 13 ASP C C 13 175.500 0.3 . 1 . . . . . . . . . 6299 1 106 . 1 1 13 13 ASP N N 15 129.583 0.3 . 1 . . . . . . . . . 6299 1 107 . 1 1 13 13 ASP H H 1 9.615 0.03 . 1 . . . . . . . . . 6299 1 108 . 1 1 13 13 ASP HA H 1 4.310 0.03 . 1 . . . . . . . . . 6299 1 109 . 1 1 13 13 ASP HB2 H 1 2.673 0.03 . 2 . . . . . . . . . 6299 1 110 . 1 1 13 13 ASP HB3 H 1 2.977 0.03 . 2 . . . . . . . . . 6299 1 111 . 1 1 14 14 GLY CA C 13 45.267 0.3 . 1 . . . . . . . . . 6299 1 112 . 1 1 14 14 GLY C C 13 173.205 0.3 . 1 . . . . . . . . . 6299 1 113 . 1 1 14 14 GLY N N 15 103.423 0.3 . 1 . . . . . . . . . 6299 1 114 . 1 1 14 14 GLY H H 1 8.352 0.03 . 1 . . . . . . . . . 6299 1 115 . 1 1 14 14 GLY HA2 H 1 3.494 0.03 . 2 . . . . . . . . . 6299 1 116 . 1 1 14 14 GLY HA3 H 1 4.073 0.03 . 2 . . . . . . . . . 6299 1 117 . 1 1 15 15 GLN CA C 13 53.650 0.3 . 1 . . . . . . . . . 6299 1 118 . 1 1 15 15 GLN CB C 13 29.914 0.3 . 1 . . . . . . . . . 6299 1 119 . 1 1 15 15 GLN C C 13 172.765 0.3 . 1 . . . . . . . . . 6299 1 120 . 1 1 15 15 GLN N N 15 120.743 0.3 . 1 . . . . . . . . . 6299 1 121 . 1 1 15 15 GLN H H 1 7.789 0.03 . 1 . . . . . . . . . 6299 1 122 . 1 1 15 15 GLN HA H 1 4.302 0.03 . 1 . . . . . . . . . 6299 1 123 . 1 1 15 15 GLN HB2 H 1 1.664 0.03 . 2 . . . . . . . . . 6299 1 124 . 1 1 15 15 GLN HB3 H 1 1.995 0.03 . 2 . . . . . . . . . 6299 1 125 . 1 1 15 15 GLN HG2 H 1 1.869 0.03 . 2 . . . . . . . . . 6299 1 126 . 1 1 15 15 GLN HE21 H 1 5.878 0.03 . 2 . . . . . . . . . 6299 1 127 . 1 1 15 15 GLN HE22 H 1 5.923 0.03 . 2 . . . . . . . . . 6299 1 128 . 1 1 16 16 ARG CA C 13 54.592 0.3 . 1 . . . . . . . . . 6299 1 129 . 1 1 16 16 ARG C C 13 174.428 0.3 . 1 . . . . . . . . . 6299 1 130 . 1 1 16 16 ARG N N 15 122.130 0.3 . 1 . . . . . . . . . 6299 1 131 . 1 1 16 16 ARG H H 1 7.926 0.03 . 1 . . . . . . . . . 6299 1 132 . 1 1 16 16 ARG HA H 1 4.872 0.03 . 1 . . . . . . . . . 6299 1 133 . 1 1 16 16 ARG HB2 H 1 1.343 0.03 . 2 . . . . . . . . . 6299 1 134 . 1 1 16 16 ARG HB3 H 1 1.391 0.03 . 2 . . . . . . . . . 6299 1 135 . 1 1 16 16 ARG HG2 H 1 1.297 0.03 . 2 . . . . . . . . . 6299 1 136 . 1 1 16 16 ARG HG3 H 1 1.263 0.03 . 2 . . . . . . . . . 6299 1 137 . 1 1 16 16 ARG HD2 H 1 2.809 0.03 . 2 . . . . . . . . . 6299 1 138 . 1 1 16 16 ARG HD3 H 1 2.884 0.03 . 2 . . . . . . . . . 6299 1 139 . 1 1 17 17 TYR CA C 13 57.048 0.3 . 1 . . . . . . . . . 6299 1 140 . 1 1 17 17 TYR CB C 13 42.236 0.3 . 1 . . . . . . . . . 6299 1 141 . 1 1 17 17 TYR C C 13 174.572 0.3 . 1 . . . . . . . . . 6299 1 142 . 1 1 17 17 TYR N N 15 122.781 0.3 . 1 . . . . . . . . . 6299 1 143 . 1 1 17 17 TYR H H 1 8.735 0.03 . 1 . . . . . . . . . 6299 1 144 . 1 1 17 17 TYR HA H 1 4.312 0.03 . 1 . . . . . . . . . 6299 1 145 . 1 1 17 17 TYR HB2 H 1 1.816 0.03 . 2 . . . . . . . . . 6299 1 146 . 1 1 17 17 TYR HB3 H 1 2.869 0.03 . 2 . . . . . . . . . 6299 1 147 . 1 1 17 17 TYR HD2 H 1 6.166 0.03 . 3 . . . . . . . . . 6299 1 148 . 1 1 17 17 TYR HE2 H 1 5.880 0.03 . 3 . . . . . . . . . 6299 1 149 . 1 1 18 18 ASN CA C 13 52.273 0.3 . 1 . . . . . . . . . 6299 1 150 . 1 1 18 18 ASN CB C 13 39.778 0.3 . 1 . . . . . . . . . 6299 1 151 . 1 1 18 18 ASN C C 13 175.551 0.3 . 1 . . . . . . . . . 6299 1 152 . 1 1 18 18 ASN N N 15 120.637 0.3 . 1 . . . . . . . . . 6299 1 153 . 1 1 18 18 ASN H H 1 9.037 0.03 . 1 . . . . . . . . . 6299 1 154 . 1 1 18 18 ASN HA H 1 4.625 0.03 . 1 . . . . . . . . . 6299 1 155 . 1 1 18 18 ASN HB2 H 1 2.662 0.03 . 2 . . . . . . . . . 6299 1 156 . 1 1 18 18 ASN HB3 H 1 2.712 0.03 . 2 . . . . . . . . . 6299 1 157 . 1 1 18 18 ASN ND2 N 15 113.695 0.3 . 1 . . . . . . . . . 6299 1 158 . 1 1 18 18 ASN HD21 H 1 7.894 0.03 . 2 . . . . . . . . . 6299 1 159 . 1 1 18 18 ASN HD22 H 1 6.877 0.03 . 2 . . . . . . . . . 6299 1 160 . 1 1 19 19 ASP CA C 13 57.174 0.3 . 1 . . . . . . . . . 6299 1 161 . 1 1 19 19 ASP CB C 13 40.638 0.3 . 1 . . . . . . . . . 6299 1 162 . 1 1 19 19 ASP C C 13 177.231 0.3 . 1 . . . . . . . . . 6299 1 163 . 1 1 19 19 ASP N N 15 120.131 0.3 . 1 . . . . . . . . . 6299 1 164 . 1 1 19 19 ASP H H 1 8.655 0.03 . 1 . . . . . . . . . 6299 1 165 . 1 1 19 19 ASP HA H 1 4.315 0.03 . 1 . . . . . . . . . 6299 1 166 . 1 1 19 19 ASP HB2 H 1 2.425 0.03 . 2 . . . . . . . . . 6299 1 167 . 1 1 19 19 ASP HB3 H 1 2.747 0.03 . 2 . . . . . . . . . 6299 1 168 . 1 1 20 20 LYS CA C 13 58.522 0.3 . 1 . . . . . . . . . 6299 1 169 . 1 1 20 20 LYS CB C 13 29.597 0.3 . 1 . . . . . . . . . 6299 1 170 . 1 1 20 20 LYS N N 15 120.100 0.3 . 1 . . . . . . . . . 6299 1 171 . 1 1 20 20 LYS H H 1 9.102 0.03 . 1 . . . . . . . . . 6299 1 172 . 1 1 20 20 LYS HA H 1 3.895 0.03 . 1 . . . . . . . . . 6299 1 173 . 1 1 20 20 LYS HB2 H 1 2.010 0.03 . 2 . . . . . . . . . 6299 1 174 . 1 1 20 20 LYS HB3 H 1 2.446 0.03 . 2 . . . . . . . . . 6299 1 175 . 1 1 20 20 LYS HG2 H 1 1.369 0.03 . 2 . . . . . . . . . 6299 1 176 . 1 1 20 20 LYS HD2 H 1 1.659 0.03 . 2 . . . . . . . . . 6299 1 177 . 1 1 20 20 LYS HE2 H 1 2.967 0.03 . 2 . . . . . . . . . 6299 1 178 . 1 1 21 21 ASP CA C 13 56.051 0.3 . 1 . . . . . . . . . 6299 1 179 . 1 1 21 21 ASP CB C 13 41.446 0.3 . 1 . . . . . . . . . 6299 1 180 . 1 1 21 21 ASP C C 13 174.419 0.3 . 1 . . . . . . . . . 6299 1 181 . 1 1 21 21 ASP N N 15 121.903 0.3 . 1 . . . . . . . . . 6299 1 182 . 1 1 21 21 ASP H H 1 8.501 0.03 . 1 . . . . . . . . . 6299 1 183 . 1 1 21 21 ASP HA H 1 4.725 0.03 . 1 . . . . . . . . . 6299 1 184 . 1 1 21 21 ASP HB2 H 1 2.892 0.03 . 2 . . . . . . . . . 6299 1 185 . 1 1 21 21 ASP HB3 H 1 3.326 0.03 . 2 . . . . . . . . . 6299 1 186 . 1 1 22 22 VAL CA C 13 60.171 0.3 . 1 . . . . . . . . . 6299 1 187 . 1 1 22 22 VAL CB C 13 34.892 0.3 . 1 . . . . . . . . . 6299 1 188 . 1 1 22 22 VAL CG1 C 13 21.085 0.3 . 2 . . . . . . . . . 6299 1 189 . 1 1 22 22 VAL C C 13 176.154 0.3 . 1 . . . . . . . . . 6299 1 190 . 1 1 22 22 VAL N N 15 116.760 0.3 . 1 . . . . . . . . . 6299 1 191 . 1 1 22 22 VAL H H 1 7.945 0.03 . 1 . . . . . . . . . 6299 1 192 . 1 1 22 22 VAL HA H 1 5.241 0.03 . 1 . . . . . . . . . 6299 1 193 . 1 1 22 22 VAL HB H 1 1.885 0.03 . 1 . . . . . . . . . 6299 1 194 . 1 1 22 22 VAL HG11 H 1 0.987 0.03 . 4 . . . . . . . . . 6299 1 195 . 1 1 22 22 VAL HG12 H 1 0.987 0.03 . 4 . . . . . . . . . 6299 1 196 . 1 1 22 22 VAL HG13 H 1 0.987 0.03 . 4 . . . . . . . . . 6299 1 197 . 1 1 22 22 VAL HG21 H 1 0.860 0.03 . 4 . . . . . . . . . 6299 1 198 . 1 1 22 22 VAL HG22 H 1 0.860 0.03 . 4 . . . . . . . . . 6299 1 199 . 1 1 22 22 VAL HG23 H 1 0.860 0.03 . 4 . . . . . . . . . 6299 1 200 . 1 1 23 23 TRP CA C 13 56.775 0.3 . 1 . . . . . . . . . 6299 1 201 . 1 1 23 23 TRP CB C 13 32.014 0.3 . 1 . . . . . . . . . 6299 1 202 . 1 1 23 23 TRP C C 13 172.351 0.3 . 1 . . . . . . . . . 6299 1 203 . 1 1 23 23 TRP N N 15 127.762 0.3 . 1 . . . . . . . . . 6299 1 204 . 1 1 23 23 TRP H H 1 8.988 0.03 . 1 . . . . . . . . . 6299 1 205 . 1 1 23 23 TRP HA H 1 4.970 0.03 . 1 . . . . . . . . . 6299 1 206 . 1 1 23 23 TRP HB2 H 1 3.019 0.03 . 2 . . . . . . . . . 6299 1 207 . 1 1 23 23 TRP HB3 H 1 3.241 0.03 . 2 . . . . . . . . . 6299 1 208 . 1 1 23 23 TRP NE1 N 15 126.347 0.3 . 1 . . . . . . . . . 6299 1 209 . 1 1 23 23 TRP HD1 H 1 6.534 0.03 . 1 . . . . . . . . . 6299 1 210 . 1 1 23 23 TRP HE3 H 1 6.601 0.03 . 1 . . . . . . . . . 6299 1 211 . 1 1 23 23 TRP HE1 H 1 9.701 0.03 . 1 . . . . . . . . . 6299 1 212 . 1 1 23 23 TRP HZ3 H 1 6.491 0.03 . 1 . . . . . . . . . 6299 1 213 . 1 1 23 23 TRP HZ2 H 1 6.436 0.03 . 1 . . . . . . . . . 6299 1 214 . 1 1 23 23 TRP HH2 H 1 6.186 0.03 . 1 . . . . . . . . . 6299 1 215 . 1 1 24 24 LYS CA C 13 52.513 0.3 . 1 . . . . . . . . . 6299 1 216 . 1 1 24 24 LYS N N 15 117.962 0.3 . 1 . . . . . . . . . 6299 1 217 . 1 1 24 24 LYS H H 1 8.500 0.03 . 1 . . . . . . . . . 6299 1 218 . 1 1 24 24 LYS HA H 1 5.430 0.03 . 1 . . . . . . . . . 6299 1 219 . 1 1 24 24 LYS HB2 H 1 2.004 0.03 . 2 . . . . . . . . . 6299 1 220 . 1 1 24 24 LYS HG2 H 1 1.446 0.03 . 2 . . . . . . . . . 6299 1 221 . 1 1 24 24 LYS HG3 H 1 1.481 0.03 . 2 . . . . . . . . . 6299 1 222 . 1 1 24 24 LYS HD2 H 1 1.604 0.03 . 2 . . . . . . . . . 6299 1 223 . 1 1 24 24 LYS HE2 H 1 2.981 0.03 . 2 . . . . . . . . . 6299 1 224 . 1 1 24 24 LYS HE3 H 1 3.061 0.03 . 2 . . . . . . . . . 6299 1 225 . 1 1 25 25 PRO CA C 13 64.015 0.3 . 1 . . . . . . . . . 6299 1 226 . 1 1 25 25 PRO CB C 13 32.131 0.3 . 1 . . . . . . . . . 6299 1 227 . 1 1 25 25 PRO CD C 13 50.551 0.3 . 1 . . . . . . . . . 6299 1 228 . 1 1 25 25 PRO HA H 1 4.623 0.03 . 1 . . . . . . . . . 6299 1 229 . 1 1 25 25 PRO HB2 H 1 2.168 0.03 . 2 . . . . . . . . . 6299 1 230 . 1 1 25 25 PRO HB3 H 1 2.501 0.03 . 2 . . . . . . . . . 6299 1 231 . 1 1 25 25 PRO HG2 H 1 1.904 0.03 . 2 . . . . . . . . . 6299 1 232 . 1 1 25 25 PRO HG3 H 1 1.945 0.03 . 2 . . . . . . . . . 6299 1 233 . 1 1 25 25 PRO HD2 H 1 3.146 0.03 . 2 . . . . . . . . . 6299 1 234 . 1 1 25 25 PRO HD3 H 1 3.899 0.03 . 2 . . . . . . . . . 6299 1 235 . 1 1 26 26 GLU CA C 13 53.703 0.3 . 1 . . . . . . . . . 6299 1 236 . 1 1 26 26 GLU N N 15 113.161 0.3 . 1 . . . . . . . . . 6299 1 237 . 1 1 26 26 GLU H H 1 7.557 0.03 . 1 . . . . . . . . . 6299 1 238 . 1 1 26 26 GLU HA H 1 4.627 0.03 . 1 . . . . . . . . . 6299 1 239 . 1 1 26 26 GLU HB2 H 1 1.866 0.03 . 2 . . . . . . . . . 6299 1 240 . 1 1 26 26 GLU HG2 H 1 2.135 0.03 . 2 . . . . . . . . . 6299 1 241 . 1 1 26 26 GLU HG3 H 1 2.292 0.03 . 2 . . . . . . . . . 6299 1 242 . 1 1 27 27 PRO CA C 13 66.403 0.3 . 1 . . . . . . . . . 6299 1 243 . 1 1 27 27 PRO CB C 13 31.997 0.3 . 1 . . . . . . . . . 6299 1 244 . 1 1 27 27 PRO CD C 13 49.905 0.3 . 1 . . . . . . . . . 6299 1 245 . 1 1 27 27 PRO C C 13 177.478 0.3 . 1 . . . . . . . . . 6299 1 246 . 1 1 27 27 PRO HA H 1 4.058 0.03 . 1 . . . . . . . . . 6299 1 247 . 1 1 27 27 PRO HB2 H 1 1.705 0.03 . 2 . . . . . . . . . 6299 1 248 . 1 1 27 27 PRO HB3 H 1 1.914 0.03 . 2 . . . . . . . . . 6299 1 249 . 1 1 27 27 PRO HG2 H 1 2.195 0.03 . 2 . . . . . . . . . 6299 1 250 . 1 1 27 27 PRO HG3 H 1 1.991 0.03 . 2 . . . . . . . . . 6299 1 251 . 1 1 27 27 PRO HD2 H 1 3.714 0.03 . 2 . . . . . . . . . 6299 1 252 . 1 1 27 27 PRO HD3 H 1 3.702 0.03 . 2 . . . . . . . . . 6299 1 253 . 1 1 28 28 CYS CA C 13 53.223 0.3 . 1 . . . . . . . . . 6299 1 254 . 1 1 28 28 CYS CB C 13 41.241 0.3 . 1 . . . . . . . . . 6299 1 255 . 1 1 28 28 CYS C C 13 173.726 0.3 . 1 . . . . . . . . . 6299 1 256 . 1 1 28 28 CYS N N 15 108.859 0.3 . 1 . . . . . . . . . 6299 1 257 . 1 1 28 28 CYS H H 1 8.428 0.03 . 1 . . . . . . . . . 6299 1 258 . 1 1 28 28 CYS HA H 1 4.852 0.03 . 1 . . . . . . . . . 6299 1 259 . 1 1 28 28 CYS HB2 H 1 2.944 0.03 . 2 . . . . . . . . . 6299 1 260 . 1 1 28 28 CYS HB3 H 1 3.728 0.03 . 2 . . . . . . . . . 6299 1 261 . 1 1 29 29 ARG CA C 13 55.227 0.3 . 1 . . . . . . . . . 6299 1 262 . 1 1 29 29 ARG C C 13 175.582 0.3 . 1 . . . . . . . . . 6299 1 263 . 1 1 29 29 ARG N N 15 123.457 0.3 . 1 . . . . . . . . . 6299 1 264 . 1 1 29 29 ARG H H 1 7.844 0.03 . 1 . . . . . . . . . 6299 1 265 . 1 1 29 29 ARG HA H 1 5.113 0.03 . 1 . . . . . . . . . 6299 1 266 . 1 1 29 29 ARG HB2 H 1 1.554 0.03 . 2 . . . . . . . . . 6299 1 267 . 1 1 29 29 ARG HG2 H 1 1.437 0.03 . 2 . . . . . . . . . 6299 1 268 . 1 1 29 29 ARG HD2 H 1 2.981 0.03 . 2 . . . . . . . . . 6299 1 269 . 1 1 29 29 ARG HD3 H 1 3.060 0.03 . 2 . . . . . . . . . 6299 1 270 . 1 1 30 30 ILE CA C 13 59.129 0.3 . 1 . . . . . . . . . 6299 1 271 . 1 1 30 30 ILE C C 13 174.140 0.3 . 1 . . . . . . . . . 6299 1 272 . 1 1 30 30 ILE N N 15 120.357 0.3 . 1 . . . . . . . . . 6299 1 273 . 1 1 30 30 ILE H H 1 8.505 0.03 . 1 . . . . . . . . . 6299 1 274 . 1 1 30 30 ILE HA H 1 4.634 0.03 . 1 . . . . . . . . . 6299 1 275 . 1 1 30 30 ILE HB H 1 1.415 0.03 . 1 . . . . . . . . . 6299 1 276 . 1 1 30 30 ILE HG21 H 1 0.744 0.03 . 1 . . . . . . . . . 6299 1 277 . 1 1 30 30 ILE HG22 H 1 0.744 0.03 . 1 . . . . . . . . . 6299 1 278 . 1 1 30 30 ILE HG23 H 1 0.744 0.03 . 1 . . . . . . . . . 6299 1 279 . 1 1 30 30 ILE HD11 H 1 0.744 0.03 . 1 . . . . . . . . . 6299 1 280 . 1 1 30 30 ILE HD12 H 1 0.744 0.03 . 1 . . . . . . . . . 6299 1 281 . 1 1 30 30 ILE HD13 H 1 0.744 0.03 . 1 . . . . . . . . . 6299 1 282 . 1 1 31 31 CYS CA C 13 54.314 0.3 . 1 . . . . . . . . . 6299 1 283 . 1 1 31 31 CYS CB C 13 47.318 0.3 . 1 . . . . . . . . . 6299 1 284 . 1 1 31 31 CYS C C 13 169.736 0.3 . 1 . . . . . . . . . 6299 1 285 . 1 1 31 31 CYS N N 15 125.160 0.3 . 1 . . . . . . . . . 6299 1 286 . 1 1 31 31 CYS H H 1 8.836 0.03 . 1 . . . . . . . . . 6299 1 287 . 1 1 31 31 CYS HA H 1 5.131 0.03 . 1 . . . . . . . . . 6299 1 288 . 1 1 31 31 CYS HB2 H 1 0.481 0.03 . 2 . . . . . . . . . 6299 1 289 . 1 1 31 31 CYS HB3 H 1 1.423 0.03 . 2 . . . . . . . . . 6299 1 290 . 1 1 32 32 VAL CA C 13 58.397 0.3 . 1 . . . . . . . . . 6299 1 291 . 1 1 32 32 VAL CB C 13 35.925 0.3 . 1 . . . . . . . . . 6299 1 292 . 1 1 32 32 VAL C C 13 173.735 0.3 . 1 . . . . . . . . . 6299 1 293 . 1 1 32 32 VAL N N 15 116.593 0.3 . 1 . . . . . . . . . 6299 1 294 . 1 1 32 32 VAL H H 1 8.287 0.03 . 1 . . . . . . . . . 6299 1 295 . 1 1 32 32 VAL HA H 1 5.039 0.03 . 1 . . . . . . . . . 6299 1 296 . 1 1 32 32 VAL HB H 1 1.834 0.03 . 1 . . . . . . . . . 6299 1 297 . 1 1 32 32 VAL HG11 H 1 0.837 0.03 . 4 . . . . . . . . . 6299 1 298 . 1 1 32 32 VAL HG12 H 1 0.837 0.03 . 4 . . . . . . . . . 6299 1 299 . 1 1 32 32 VAL HG13 H 1 0.837 0.03 . 4 . . . . . . . . . 6299 1 300 . 1 1 32 32 VAL HG21 H 1 0.820 0.03 . 4 . . . . . . . . . 6299 1 301 . 1 1 32 32 VAL HG22 H 1 0.820 0.03 . 4 . . . . . . . . . 6299 1 302 . 1 1 32 32 VAL HG23 H 1 0.820 0.03 . 4 . . . . . . . . . 6299 1 303 . 1 1 33 33 CYS CA C 13 53.044 0.3 . 1 . . . . . . . . . 6299 1 304 . 1 1 33 33 CYS CB C 13 38.686 0.3 . 1 . . . . . . . . . 6299 1 305 . 1 1 33 33 CYS C C 13 173.702 0.3 . 1 . . . . . . . . . 6299 1 306 . 1 1 33 33 CYS N N 15 122.202 0.3 . 1 . . . . . . . . . 6299 1 307 . 1 1 33 33 CYS H H 1 8.154 0.03 . 1 . . . . . . . . . 6299 1 308 . 1 1 33 33 CYS HA H 1 5.286 0.03 . 1 . . . . . . . . . 6299 1 309 . 1 1 33 33 CYS HB2 H 1 3.025 0.03 . 2 . . . . . . . . . 6299 1 310 . 1 1 33 33 CYS HB3 H 1 3.480 0.03 . 2 . . . . . . . . . 6299 1 311 . 1 1 34 34 ASP CA C 13 52.071 0.3 . 1 . . . . . . . . . 6299 1 312 . 1 1 34 34 ASP CB C 13 38.532 0.3 . 1 . . . . . . . . . 6299 1 313 . 1 1 34 34 ASP C C 13 176.203 0.3 . 1 . . . . . . . . . 6299 1 314 . 1 1 34 34 ASP N N 15 130.486 0.3 . 1 . . . . . . . . . 6299 1 315 . 1 1 34 34 ASP H H 1 9.486 0.03 . 1 . . . . . . . . . 6299 1 316 . 1 1 34 34 ASP HA H 1 5.260 0.03 . 1 . . . . . . . . . 6299 1 317 . 1 1 34 34 ASP HB2 H 1 2.346 0.03 . 2 . . . . . . . . . 6299 1 318 . 1 1 34 34 ASP HB3 H 1 2.921 0.03 . 2 . . . . . . . . . 6299 1 319 . 1 1 35 35 THR CA C 13 61.870 0.3 . 1 . . . . . . . . . 6299 1 320 . 1 1 35 35 THR CB C 13 67.836 0.3 . 1 . . . . . . . . . 6299 1 321 . 1 1 35 35 THR C C 13 175.098 0.3 . 1 . . . . . . . . . 6299 1 322 . 1 1 35 35 THR N N 15 120.933 0.3 . 1 . . . . . . . . . 6299 1 323 . 1 1 35 35 THR H H 1 9.498 0.03 . 1 . . . . . . . . . 6299 1 324 . 1 1 35 35 THR HA H 1 4.328 0.03 . 1 . . . . . . . . . 6299 1 325 . 1 1 35 35 THR HB H 1 3.681 0.03 . 1 . . . . . . . . . 6299 1 326 . 1 1 35 35 THR HG21 H 1 1.303 0.03 . 1 . . . . . . . . . 6299 1 327 . 1 1 35 35 THR HG22 H 1 1.303 0.03 . 1 . . . . . . . . . 6299 1 328 . 1 1 35 35 THR HG23 H 1 1.303 0.03 . 1 . . . . . . . . . 6299 1 329 . 1 1 36 36 GLY CA C 13 45.333 0.3 . 1 . . . . . . . . . 6299 1 330 . 1 1 36 36 GLY C C 13 174.680 0.3 . 1 . . . . . . . . . 6299 1 331 . 1 1 36 36 GLY N N 15 106.115 0.3 . 1 . . . . . . . . . 6299 1 332 . 1 1 36 36 GLY H H 1 6.962 0.03 . 1 . . . . . . . . . 6299 1 333 . 1 1 36 36 GLY HA2 H 1 3.830 0.03 . 2 . . . . . . . . . 6299 1 334 . 1 1 36 36 GLY HA3 H 1 4.260 0.03 . 2 . . . . . . . . . 6299 1 335 . 1 1 37 37 THR CA C 13 62.603 0.3 . 1 . . . . . . . . . 6299 1 336 . 1 1 37 37 THR CB C 13 70.790 0.3 . 1 . . . . . . . . . 6299 1 337 . 1 1 37 37 THR C C 13 172.267 0.3 . 1 . . . . . . . . . 6299 1 338 . 1 1 37 37 THR N N 15 119.744 0.3 . 1 . . . . . . . . . 6299 1 339 . 1 1 37 37 THR H H 1 7.977 0.03 . 1 . . . . . . . . . 6299 1 340 . 1 1 37 37 THR HA H 1 4.475 0.03 . 1 . . . . . . . . . 6299 1 341 . 1 1 37 37 THR HB H 1 4.137 0.03 . 1 . . . . . . . . . 6299 1 342 . 1 1 37 37 THR HG21 H 1 1.175 0.03 . 1 . . . . . . . . . 6299 1 343 . 1 1 37 37 THR HG22 H 1 1.175 0.03 . 1 . . . . . . . . . 6299 1 344 . 1 1 37 37 THR HG23 H 1 1.175 0.03 . 1 . . . . . . . . . 6299 1 345 . 1 1 38 38 VAL CA C 13 62.533 0.3 . 1 . . . . . . . . . 6299 1 346 . 1 1 38 38 VAL CB C 13 32.126 0.3 . 1 . . . . . . . . . 6299 1 347 . 1 1 38 38 VAL CG1 C 13 23.501 0.3 . 2 . . . . . . . . . 6299 1 348 . 1 1 38 38 VAL C C 13 175.221 0.3 . 1 . . . . . . . . . 6299 1 349 . 1 1 38 38 VAL N N 15 127.742 0.3 . 1 . . . . . . . . . 6299 1 350 . 1 1 38 38 VAL H H 1 8.807 0.03 . 1 . . . . . . . . . 6299 1 351 . 1 1 38 38 VAL HA H 1 4.577 0.03 . 1 . . . . . . . . . 6299 1 352 . 1 1 38 38 VAL HB H 1 2.088 0.03 . 1 . . . . . . . . . 6299 1 353 . 1 1 38 38 VAL HG11 H 1 1.106 0.03 . 4 . . . . . . . . . 6299 1 354 . 1 1 38 38 VAL HG12 H 1 1.106 0.03 . 4 . . . . . . . . . 6299 1 355 . 1 1 38 38 VAL HG13 H 1 1.106 0.03 . 4 . . . . . . . . . 6299 1 356 . 1 1 38 38 VAL HG21 H 1 0.955 0.03 . 4 . . . . . . . . . 6299 1 357 . 1 1 38 38 VAL HG22 H 1 0.955 0.03 . 4 . . . . . . . . . 6299 1 358 . 1 1 38 38 VAL HG23 H 1 0.955 0.03 . 4 . . . . . . . . . 6299 1 359 . 1 1 39 39 LEU CA C 13 54.008 0.3 . 1 . . . . . . . . . 6299 1 360 . 1 1 39 39 LEU CB C 13 43.189 0.3 . 1 . . . . . . . . . 6299 1 361 . 1 1 39 39 LEU N N 15 130.882 0.3 . 1 . . . . . . . . . 6299 1 362 . 1 1 39 39 LEU H H 1 8.832 0.03 . 1 . . . . . . . . . 6299 1 363 . 1 1 39 39 LEU HA H 1 4.727 0.03 . 1 . . . . . . . . . 6299 1 364 . 1 1 39 39 LEU HB2 H 1 1.656 0.03 . 2 . . . . . . . . . 6299 1 365 . 1 1 39 39 LEU HB3 H 1 1.488 0.03 . 2 . . . . . . . . . 6299 1 366 . 1 1 39 39 LEU HG H 1 1.457 0.03 . 1 . . . . . . . . . 6299 1 367 . 1 1 39 39 LEU HD11 H 1 0.893 0.03 . 4 . . . . . . . . . 6299 1 368 . 1 1 39 39 LEU HD12 H 1 0.893 0.03 . 4 . . . . . . . . . 6299 1 369 . 1 1 39 39 LEU HD13 H 1 0.893 0.03 . 4 . . . . . . . . . 6299 1 370 . 1 1 39 39 LEU HD21 H 1 0.844 0.03 . 4 . . . . . . . . . 6299 1 371 . 1 1 39 39 LEU HD22 H 1 0.844 0.03 . 4 . . . . . . . . . 6299 1 372 . 1 1 39 39 LEU HD23 H 1 0.844 0.03 . 4 . . . . . . . . . 6299 1 373 . 1 1 40 40 CYS CA C 13 54.795 0.3 . 1 . . . . . . . . . 6299 1 374 . 1 1 40 40 CYS CB C 13 47.834 0.3 . 1 . . . . . . . . . 6299 1 375 . 1 1 40 40 CYS C C 13 172.417 0.3 . 1 . . . . . . . . . 6299 1 376 . 1 1 40 40 CYS N N 15 121.163 0.3 . 1 . . . . . . . . . 6299 1 377 . 1 1 40 40 CYS H H 1 8.624 0.03 . 1 . . . . . . . . . 6299 1 378 . 1 1 40 40 CYS HA H 1 5.627 0.03 . 1 . . . . . . . . . 6299 1 379 . 1 1 40 40 CYS HB2 H 1 2.423 0.03 . 2 . . . . . . . . . 6299 1 380 . 1 1 40 40 CYS HB3 H 1 2.954 0.03 . 2 . . . . . . . . . 6299 1 381 . 1 1 41 41 ASP CA C 13 44.807 0.3 . 1 . . . . . . . . . 6299 1 382 . 1 1 41 41 ASP CB C 13 44.987 0.3 . 1 . . . . . . . . . 6299 1 383 . 1 1 41 41 ASP N N 15 121.413 0.3 . 1 . . . . . . . . . 6299 1 384 . 1 1 41 41 ASP H H 1 9.087 0.03 . 1 . . . . . . . . . 6299 1 385 . 1 1 41 41 ASP HA H 1 4.872 0.03 . 1 . . . . . . . . . 6299 1 386 . 1 1 41 41 ASP HB2 H 1 2.312 0.03 . 2 . . . . . . . . . 6299 1 387 . 1 1 41 41 ASP HB3 H 1 2.492 0.03 . 2 . . . . . . . . . 6299 1 388 . 1 1 42 42 ASP CA C 13 55.203 0.3 . 1 . . . . . . . . . 6299 1 389 . 1 1 42 42 ASP CB C 13 41.845 0.3 . 1 . . . . . . . . . 6299 1 390 . 1 1 42 42 ASP N N 15 120.200 0.3 . 1 . . . . . . . . . 6299 1 391 . 1 1 42 42 ASP H H 1 8.407 0.03 . 1 . . . . . . . . . 6299 1 392 . 1 1 42 42 ASP HA H 1 5.070 0.03 . 1 . . . . . . . . . 6299 1 393 . 1 1 42 42 ASP HB2 H 1 2.356 0.03 . 2 . . . . . . . . . 6299 1 394 . 1 1 42 42 ASP HB3 H 1 2.587 0.03 . 2 . . . . . . . . . 6299 1 395 . 1 1 43 43 ILE CA C 13 61.961 0.3 . 1 . . . . . . . . . 6299 1 396 . 1 1 43 43 ILE CB C 13 38.226 0.3 . 1 . . . . . . . . . 6299 1 397 . 1 1 43 43 ILE C C 13 174.473 0.3 . 1 . . . . . . . . . 6299 1 398 . 1 1 43 43 ILE N N 15 123.936 0.3 . 1 . . . . . . . . . 6299 1 399 . 1 1 43 43 ILE H H 1 8.143 0.03 . 1 . . . . . . . . . 6299 1 400 . 1 1 43 43 ILE HA H 1 3.823 0.03 . 1 . . . . . . . . . 6299 1 401 . 1 1 43 43 ILE HB H 1 1.769 0.03 . 1 . . . . . . . . . 6299 1 402 . 1 1 43 43 ILE HG21 H 1 0.822 0.03 . 1 . . . . . . . . . 6299 1 403 . 1 1 43 43 ILE HG22 H 1 0.822 0.03 . 1 . . . . . . . . . 6299 1 404 . 1 1 43 43 ILE HG23 H 1 0.822 0.03 . 1 . . . . . . . . . 6299 1 405 . 1 1 43 43 ILE HG12 H 1 1.001 0.03 . 2 . . . . . . . . . 6299 1 406 . 1 1 43 43 ILE HG13 H 1 1.388 0.03 . 2 . . . . . . . . . 6299 1 407 . 1 1 43 43 ILE HD11 H 1 0.750 0.03 . 1 . . . . . . . . . 6299 1 408 . 1 1 43 43 ILE HD12 H 1 0.750 0.03 . 1 . . . . . . . . . 6299 1 409 . 1 1 43 43 ILE HD13 H 1 0.750 0.03 . 1 . . . . . . . . . 6299 1 410 . 1 1 44 44 ILE CA C 13 59.812 0.3 . 1 . . . . . . . . . 6299 1 411 . 1 1 44 44 ILE CB C 13 41.623 0.3 . 1 . . . . . . . . . 6299 1 412 . 1 1 44 44 ILE C C 13 176.384 0.3 . 1 . . . . . . . . . 6299 1 413 . 1 1 44 44 ILE N N 15 127.259 0.3 . 1 . . . . . . . . . 6299 1 414 . 1 1 44 44 ILE H H 1 8.339 0.03 . 1 . . . . . . . . . 6299 1 415 . 1 1 44 44 ILE HA H 1 4.221 0.03 . 1 . . . . . . . . . 6299 1 416 . 1 1 44 44 ILE HB H 1 1.785 0.03 . 1 . . . . . . . . . 6299 1 417 . 1 1 44 44 ILE HG21 H 1 0.787 0.03 . 1 . . . . . . . . . 6299 1 418 . 1 1 44 44 ILE HG22 H 1 0.787 0.03 . 1 . . . . . . . . . 6299 1 419 . 1 1 44 44 ILE HG23 H 1 0.787 0.03 . 1 . . . . . . . . . 6299 1 420 . 1 1 44 44 ILE HG12 H 1 1.180 0.03 . 2 . . . . . . . . . 6299 1 421 . 1 1 44 44 ILE HG13 H 1 1.422 0.03 . 2 . . . . . . . . . 6299 1 422 . 1 1 44 44 ILE HD11 H 1 0.822 0.03 . 1 . . . . . . . . . 6299 1 423 . 1 1 44 44 ILE HD12 H 1 0.822 0.03 . 1 . . . . . . . . . 6299 1 424 . 1 1 44 44 ILE HD13 H 1 0.822 0.03 . 1 . . . . . . . . . 6299 1 425 . 1 1 45 45 CYS CA C 13 52.528 0.3 . 1 . . . . . . . . . 6299 1 426 . 1 1 45 45 CYS CB C 13 37.858 0.3 . 1 . . . . . . . . . 6299 1 427 . 1 1 45 45 CYS C C 13 175.141 0.3 . 1 . . . . . . . . . 6299 1 428 . 1 1 45 45 CYS N N 15 126.074 0.3 . 1 . . . . . . . . . 6299 1 429 . 1 1 45 45 CYS H H 1 8.752 0.03 . 1 . . . . . . . . . 6299 1 430 . 1 1 45 45 CYS HA H 1 4.897 0.03 . 1 . . . . . . . . . 6299 1 431 . 1 1 45 45 CYS HB2 H 1 2.620 0.03 . 1 . . . . . . . . . 6299 1 432 . 1 1 45 45 CYS HB3 H 1 3.335 0.03 . 1 . . . . . . . . . 6299 1 433 . 1 1 46 46 GLU CA C 13 55.943 0.3 . 1 . . . . . . . . . 6299 1 434 . 1 1 46 46 GLU CB C 13 29.827 0.3 . 1 . . . . . . . . . 6299 1 435 . 1 1 46 46 GLU C C 13 176.230 0.3 . 1 . . . . . . . . . 6299 1 436 . 1 1 46 46 GLU N N 15 123.635 0.3 . 1 . . . . . . . . . 6299 1 437 . 1 1 46 46 GLU H H 1 8.808 0.03 . 1 . . . . . . . . . 6299 1 438 . 1 1 46 46 GLU HA H 1 4.272 0.03 . 1 . . . . . . . . . 6299 1 439 . 1 1 46 46 GLU HB2 H 1 2.001 0.03 . 2 . . . . . . . . . 6299 1 440 . 1 1 46 46 GLU HB3 H 1 1.900 0.03 . 2 . . . . . . . . . 6299 1 441 . 1 1 46 46 GLU HG2 H 1 2.288 0.03 . 2 . . . . . . . . . 6299 1 442 . 1 1 47 47 ASP CA C 13 54.889 0.3 . 1 . . . . . . . . . 6299 1 443 . 1 1 47 47 ASP CB C 13 40.607 0.3 . 1 . . . . . . . . . 6299 1 444 . 1 1 47 47 ASP N N 15 122.925 0.3 . 1 . . . . . . . . . 6299 1 445 . 1 1 47 47 ASP H H 1 8.609 0.03 . 1 . . . . . . . . . 6299 1 446 . 1 1 47 47 ASP HA H 1 4.435 0.03 . 1 . . . . . . . . . 6299 1 447 . 1 1 47 47 ASP HB2 H 1 2.603 0.03 . 2 . . . . . . . . . 6299 1 448 . 1 1 47 47 ASP HB3 H 1 2.568 0.03 . 2 . . . . . . . . . 6299 1 449 . 1 1 48 48 VAL CA C 13 61.818 0.3 . 1 . . . . . . . . . 6299 1 450 . 1 1 48 48 VAL CB C 13 32.580 0.3 . 1 . . . . . . . . . 6299 1 451 . 1 1 48 48 VAL C C 13 176.161 0.3 . 1 . . . . . . . . . 6299 1 452 . 1 1 48 48 VAL N N 15 121.449 0.3 . 1 . . . . . . . . . 6299 1 453 . 1 1 48 48 VAL H H 1 8.343 0.03 . 1 . . . . . . . . . 6299 1 454 . 1 1 48 48 VAL HA H 1 4.221 0.03 . 1 . . . . . . . . . 6299 1 455 . 1 1 48 48 VAL HB H 1 2.101 0.03 . 1 . . . . . . . . . 6299 1 456 . 1 1 48 48 VAL HG11 H 1 0.857 0.03 . 4 . . . . . . . . . 6299 1 457 . 1 1 48 48 VAL HG12 H 1 0.857 0.03 . 4 . . . . . . . . . 6299 1 458 . 1 1 48 48 VAL HG13 H 1 0.857 0.03 . 4 . . . . . . . . . 6299 1 459 . 1 1 49 49 LYS CA C 13 56.444 0.3 . 1 . . . . . . . . . 6299 1 460 . 1 1 49 49 LYS C C 13 176.501 0.3 . 1 . . . . . . . . . 6299 1 461 . 1 1 49 49 LYS N N 15 123.842 0.3 . 1 . . . . . . . . . 6299 1 462 . 1 1 49 49 LYS H H 1 8.449 0.03 . 1 . . . . . . . . . 6299 1 463 . 1 1 49 49 LYS HA H 1 4.307 0.03 . 1 . . . . . . . . . 6299 1 464 . 1 1 49 49 LYS HB2 H 1 1.757 0.03 . 2 . . . . . . . . . 6299 1 465 . 1 1 49 49 LYS HB3 H 1 1.809 0.03 . 2 . . . . . . . . . 6299 1 466 . 1 1 49 49 LYS HG2 H 1 1.357 0.03 . 2 . . . . . . . . . 6299 1 467 . 1 1 49 49 LYS HG3 H 1 1.366 0.03 . 2 . . . . . . . . . 6299 1 468 . 1 1 49 49 LYS HD2 H 1 2.448 0.03 . 2 . . . . . . . . . 6299 1 469 . 1 1 49 49 LYS HE2 H 1 2.985 0.03 . 2 . . . . . . . . . 6299 1 470 . 1 1 49 49 LYS HE3 H 1 3.066 0.03 . 2 . . . . . . . . . 6299 1 471 . 1 1 50 50 ASP CA C 13 54.510 0.3 . 1 . . . . . . . . . 6299 1 472 . 1 1 50 50 ASP CB C 13 39.907 0.3 . 1 . . . . . . . . . 6299 1 473 . 1 1 50 50 ASP C C 13 174.446 0.3 . 1 . . . . . . . . . 6299 1 474 . 1 1 50 50 ASP N N 15 117.722 0.3 . 1 . . . . . . . . . 6299 1 475 . 1 1 50 50 ASP H H 1 8.368 0.03 . 1 . . . . . . . . . 6299 1 476 . 1 1 50 50 ASP HA H 1 4.475 0.03 . 1 . . . . . . . . . 6299 1 477 . 1 1 50 50 ASP HB2 H 1 2.620 0.03 . 2 . . . . . . . . . 6299 1 478 . 1 1 50 50 ASP HB3 H 1 2.750 0.03 . 2 . . . . . . . . . 6299 1 479 . 1 1 51 51 CYS CA C 13 55.553 0.3 . 1 . . . . . . . . . 6299 1 480 . 1 1 51 51 CYS CB C 13 43.586 0.3 . 1 . . . . . . . . . 6299 1 481 . 1 1 51 51 CYS N N 15 116.087 0.3 . 1 . . . . . . . . . 6299 1 482 . 1 1 51 51 CYS H H 1 7.764 0.03 . 1 . . . . . . . . . 6299 1 483 . 1 1 51 51 CYS HA H 1 4.734 0.03 . 1 . . . . . . . . . 6299 1 484 . 1 1 51 51 CYS HB2 H 1 3.136 0.03 . 2 . . . . . . . . . 6299 1 485 . 1 1 52 52 LEU CA C 13 56.946 0.3 . 1 . . . . . . . . . 6299 1 486 . 1 1 52 52 LEU CB C 13 42.258 0.3 . 1 . . . . . . . . . 6299 1 487 . 1 1 52 52 LEU C C 13 177.679 0.3 . 1 . . . . . . . . . 6299 1 488 . 1 1 52 52 LEU N N 15 125.885 0.3 . 1 . . . . . . . . . 6299 1 489 . 1 1 52 52 LEU H H 1 8.750 0.03 . 1 . . . . . . . . . 6299 1 490 . 1 1 52 52 LEU HA H 1 4.209 0.03 . 1 . . . . . . . . . 6299 1 491 . 1 1 52 52 LEU HB2 H 1 1.666 0.03 . 2 . . . . . . . . . 6299 1 492 . 1 1 52 52 LEU HG H 1 1.571 0.03 . 1 . . . . . . . . . 6299 1 493 . 1 1 52 52 LEU HD11 H 1 0.908 0.03 . 4 . . . . . . . . . 6299 1 494 . 1 1 52 52 LEU HD12 H 1 0.908 0.03 . 4 . . . . . . . . . 6299 1 495 . 1 1 52 52 LEU HD13 H 1 0.908 0.03 . 4 . . . . . . . . . 6299 1 496 . 1 1 52 52 LEU HD21 H 1 0.860 0.03 . 4 . . . . . . . . . 6299 1 497 . 1 1 52 52 LEU HD22 H 1 0.860 0.03 . 4 . . . . . . . . . 6299 1 498 . 1 1 52 52 LEU HD23 H 1 0.860 0.03 . 4 . . . . . . . . . 6299 1 499 . 1 1 53 53 SER CA C 13 54.662 0.3 . 1 . . . . . . . . . 6299 1 500 . 1 1 53 53 SER CB C 13 63.453 0.3 . 1 . . . . . . . . . 6299 1 501 . 1 1 53 53 SER N N 15 110.993 0.3 . 1 . . . . . . . . . 6299 1 502 . 1 1 53 53 SER H H 1 7.770 0.03 . 1 . . . . . . . . . 6299 1 503 . 1 1 53 53 SER HA H 1 4.799 0.03 . 1 . . . . . . . . . 6299 1 504 . 1 1 53 53 SER HB2 H 1 3.590 0.03 . 2 . . . . . . . . . 6299 1 505 . 1 1 53 53 SER HB3 H 1 3.893 0.03 . 2 . . . . . . . . . 6299 1 506 . 1 1 54 54 PRO CA C 13 63.487 0.3 . 1 . . . . . . . . . 6299 1 507 . 1 1 54 54 PRO CB C 13 32.804 0.3 . 1 . . . . . . . . . 6299 1 508 . 1 1 54 54 PRO CD C 13 49.992 0.3 . 1 . . . . . . . . . 6299 1 509 . 1 1 54 54 PRO C C 13 176.009 0.3 . 1 . . . . . . . . . 6299 1 510 . 1 1 54 54 PRO HA H 1 4.768 0.03 . 1 . . . . . . . . . 6299 1 511 . 1 1 54 54 PRO HB2 H 1 1.769 0.03 . 2 . . . . . . . . . 6299 1 512 . 1 1 54 54 PRO HB3 H 1 1.947 0.03 . 2 . . . . . . . . . 6299 1 513 . 1 1 54 54 PRO HG2 H 1 1.877 0.03 . 2 . . . . . . . . . 6299 1 514 . 1 1 54 54 PRO HD2 H 1 3.298 0.03 . 2 . . . . . . . . . 6299 1 515 . 1 1 54 54 PRO HD3 H 1 3.594 0.03 . 2 . . . . . . . . . 6299 1 516 . 1 1 55 55 GLU CA C 13 54.438 0.3 . 1 . . . . . . . . . 6299 1 517 . 1 1 55 55 GLU CB C 13 33.627 0.3 . 1 . . . . . . . . . 6299 1 518 . 1 1 55 55 GLU N N 15 118.200 0.3 . 1 . . . . . . . . . 6299 1 519 . 1 1 55 55 GLU H H 1 8.635 0.03 . 1 . . . . . . . . . 6299 1 520 . 1 1 55 55 GLU HA H 1 4.695 0.03 . 1 . . . . . . . . . 6299 1 521 . 1 1 55 55 GLU HB2 H 1 1.779 0.03 . 2 . . . . . . . . . 6299 1 522 . 1 1 55 55 GLU HB3 H 1 2.074 0.03 . 2 . . . . . . . . . 6299 1 523 . 1 1 55 55 GLU HG2 H 1 1.916 0.03 . 2 . . . . . . . . . 6299 1 524 . 1 1 56 56 ILE CA C 13 59.020 0.3 . 1 . . . . . . . . . 6299 1 525 . 1 1 56 56 ILE CB C 13 38.686 0.3 . 1 . . . . . . . . . 6299 1 526 . 1 1 56 56 ILE CG1 C 13 28.073 0.3 . 2 . . . . . . . . . 6299 1 527 . 1 1 56 56 ILE CG2 C 13 13.146 0.3 . 2 . . . . . . . . . 6299 1 528 . 1 1 56 56 ILE N N 15 124.324 0.3 . 1 . . . . . . . . . 6299 1 529 . 1 1 56 56 ILE H H 1 8.800 0.03 . 1 . . . . . . . . . 6299 1 530 . 1 1 56 56 ILE HA H 1 4.446 0.03 . 1 . . . . . . . . . 6299 1 531 . 1 1 56 56 ILE HB H 1 1.658 0.03 . 1 . . . . . . . . . 6299 1 532 . 1 1 56 56 ILE HG21 H 1 0.590 0.03 . 1 . . . . . . . . . 6299 1 533 . 1 1 56 56 ILE HG22 H 1 0.590 0.03 . 1 . . . . . . . . . 6299 1 534 . 1 1 56 56 ILE HG23 H 1 0.590 0.03 . 1 . . . . . . . . . 6299 1 535 . 1 1 56 56 ILE HG12 H 1 0.862 0.03 . 2 . . . . . . . . . 6299 1 536 . 1 1 56 56 ILE HG13 H 1 1.545 0.03 . 2 . . . . . . . . . 6299 1 537 . 1 1 56 56 ILE HD11 H 1 0.469 0.03 . 1 . . . . . . . . . 6299 1 538 . 1 1 56 56 ILE HD12 H 1 0.469 0.03 . 1 . . . . . . . . . 6299 1 539 . 1 1 56 56 ILE HD13 H 1 0.469 0.03 . 1 . . . . . . . . . 6299 1 540 . 1 1 57 57 PRO CA C 13 61.889 0.3 . 1 . . . . . . . . . 6299 1 541 . 1 1 57 57 PRO CB C 13 31.838 0.3 . 1 . . . . . . . . . 6299 1 542 . 1 1 57 57 PRO CD C 13 52.150 0.3 . 1 . . . . . . . . . 6299 1 543 . 1 1 57 57 PRO C C 13 176.311 0.3 . 1 . . . . . . . . . 6299 1 544 . 1 1 57 57 PRO HA H 1 4.375 0.03 . 1 . . . . . . . . . 6299 1 545 . 1 1 57 57 PRO HB2 H 1 1.629 0.03 . 2 . . . . . . . . . 6299 1 546 . 1 1 57 57 PRO HB3 H 1 2.392 0.03 . 2 . . . . . . . . . 6299 1 547 . 1 1 57 57 PRO HG2 H 1 1.853 0.03 . 2 . . . . . . . . . 6299 1 548 . 1 1 57 57 PRO HG3 H 1 2.010 0.03 . 2 . . . . . . . . . 6299 1 549 . 1 1 57 57 PRO HD2 H 1 3.427 0.03 . 2 . . . . . . . . . 6299 1 550 . 1 1 57 57 PRO HD3 H 1 4.294 0.03 . 2 . . . . . . . . . 6299 1 551 . 1 1 58 58 PHE CA C 13 60.204 0.3 . 1 . . . . . . . . . 6299 1 552 . 1 1 58 58 PHE CB C 13 38.432 0.3 . 1 . . . . . . . . . 6299 1 553 . 1 1 58 58 PHE C C 13 177.396 0.3 . 1 . . . . . . . . . 6299 1 554 . 1 1 58 58 PHE N N 15 121.639 0.3 . 1 . . . . . . . . . 6299 1 555 . 1 1 58 58 PHE H H 1 8.506 0.03 . 1 . . . . . . . . . 6299 1 556 . 1 1 58 58 PHE HA H 1 4.232 0.03 . 1 . . . . . . . . . 6299 1 557 . 1 1 58 58 PHE HB2 H 1 2.884 0.03 . 2 . . . . . . . . . 6299 1 558 . 1 1 58 58 PHE HB3 H 1 3.217 0.03 . 2 . . . . . . . . . 6299 1 559 . 1 1 58 58 PHE HD2 H 1 7.267 0.03 . 3 . . . . . . . . . 6299 1 560 . 1 1 58 58 PHE HE2 H 1 7.383 0.03 . 3 . . . . . . . . . 6299 1 561 . 1 1 58 58 PHE HZ H 1 7.336 0.03 . 1 . . . . . . . . . 6299 1 562 . 1 1 59 59 GLY CA C 13 44.739 0.3 . 1 . . . . . . . . . 6299 1 563 . 1 1 59 59 GLY C C 13 173.453 0.3 . 1 . . . . . . . . . 6299 1 564 . 1 1 59 59 GLY N N 15 114.836 0.3 . 1 . . . . . . . . . 6299 1 565 . 1 1 59 59 GLY H H 1 8.323 0.03 . 1 . . . . . . . . . 6299 1 566 . 1 1 59 59 GLY HA2 H 1 3.256 0.03 . 2 . . . . . . . . . 6299 1 567 . 1 1 59 59 GLY HA3 H 1 3.897 0.03 . 2 . . . . . . . . . 6299 1 568 . 1 1 60 60 GLU CA C 13 54.080 0.3 . 1 . . . . . . . . . 6299 1 569 . 1 1 60 60 GLU C C 13 174.541 0.3 . 1 . . . . . . . . . 6299 1 570 . 1 1 60 60 GLU N N 15 117.893 0.3 . 1 . . . . . . . . . 6299 1 571 . 1 1 60 60 GLU H H 1 7.919 0.03 . 1 . . . . . . . . . 6299 1 572 . 1 1 60 60 GLU HA H 1 4.554 0.03 . 1 . . . . . . . . . 6299 1 573 . 1 1 60 60 GLU HB2 H 1 1.842 0.03 . 2 . . . . . . . . . 6299 1 574 . 1 1 60 60 GLU HG2 H 1 2.016 0.03 . 2 . . . . . . . . . 6299 1 575 . 1 1 60 60 GLU HG3 H 1 2.181 0.03 . 2 . . . . . . . . . 6299 1 576 . 1 1 61 61 CYS CA C 13 57.659 0.3 . 1 . . . . . . . . . 6299 1 577 . 1 1 61 61 CYS C C 13 175.100 0.3 . 1 . . . . . . . . . 6299 1 578 . 1 1 61 61 CYS N N 15 115.263 0.3 . 1 . . . . . . . . . 6299 1 579 . 1 1 61 61 CYS H H 1 8.229 0.03 . 1 . . . . . . . . . 6299 1 580 . 1 1 61 61 CYS HA H 1 4.259 0.03 . 1 . . . . . . . . . 6299 1 581 . 1 1 61 61 CYS HB2 H 1 2.992 0.03 . 2 . . . . . . . . . 6299 1 582 . 1 1 61 61 CYS HB3 H 1 3.068 0.03 . 2 . . . . . . . . . 6299 1 583 . 1 1 62 62 CYS CA C 13 50.998 0.3 . 1 . . . . . . . . . 6299 1 584 . 1 1 62 62 CYS CB C 13 38.272 0.3 . 1 . . . . . . . . . 6299 1 585 . 1 1 62 62 CYS N N 15 114.334 0.3 . 1 . . . . . . . . . 6299 1 586 . 1 1 62 62 CYS H H 1 7.883 0.03 . 1 . . . . . . . . . 6299 1 587 . 1 1 62 62 CYS HA H 1 5.191 0.03 . 1 . . . . . . . . . 6299 1 588 . 1 1 62 62 CYS HB2 H 1 2.556 0.03 . 2 . . . . . . . . . 6299 1 589 . 1 1 62 62 CYS HB3 H 1 3.438 0.03 . 2 . . . . . . . . . 6299 1 590 . 1 1 63 63 PRO CA C 13 62.311 0.3 . 1 . . . . . . . . . 6299 1 591 . 1 1 63 63 PRO CB C 13 32.476 0.3 . 1 . . . . . . . . . 6299 1 592 . 1 1 63 63 PRO CD C 13 50.560 0.3 . 1 . . . . . . . . . 6299 1 593 . 1 1 63 63 PRO C C 13 175.718 0.3 . 1 . . . . . . . . . 6299 1 594 . 1 1 63 63 PRO HA H 1 4.516 0.03 . 1 . . . . . . . . . 6299 1 595 . 1 1 63 63 PRO HB2 H 1 1.680 0.03 . 2 . . . . . . . . . 6299 1 596 . 1 1 63 63 PRO HG2 H 1 2.006 0.03 . 2 . . . . . . . . . 6299 1 597 . 1 1 63 63 PRO HG3 H 1 2.058 0.03 . 2 . . . . . . . . . 6299 1 598 . 1 1 63 63 PRO HD2 H 1 3.767 0.03 . 2 . . . . . . . . . 6299 1 599 . 1 1 63 63 PRO HD3 H 1 3.847 0.03 . 2 . . . . . . . . . 6299 1 600 . 1 1 64 64 ILE CA C 13 59.310 0.3 . 1 . . . . . . . . . 6299 1 601 . 1 1 64 64 ILE CB C 13 42.059 0.3 . 1 . . . . . . . . . 6299 1 602 . 1 1 64 64 ILE C C 13 174.808 0.3 . 1 . . . . . . . . . 6299 1 603 . 1 1 64 64 ILE N N 15 115.753 0.3 . 1 . . . . . . . . . 6299 1 604 . 1 1 64 64 ILE H H 1 8.833 0.03 . 1 . . . . . . . . . 6299 1 605 . 1 1 64 64 ILE HA H 1 4.550 0.03 . 1 . . . . . . . . . 6299 1 606 . 1 1 64 64 ILE HB H 1 1.855 0.03 . 1 . . . . . . . . . 6299 1 607 . 1 1 64 64 ILE HG21 H 1 0.874 0.03 . 1 . . . . . . . . . 6299 1 608 . 1 1 64 64 ILE HG22 H 1 0.874 0.03 . 1 . . . . . . . . . 6299 1 609 . 1 1 64 64 ILE HG23 H 1 0.874 0.03 . 1 . . . . . . . . . 6299 1 610 . 1 1 64 64 ILE HG12 H 1 1.099 0.03 . 2 . . . . . . . . . 6299 1 611 . 1 1 64 64 ILE HG13 H 1 1.301 0.03 . 2 . . . . . . . . . 6299 1 612 . 1 1 64 64 ILE HD11 H 1 0.757 0.03 . 1 . . . . . . . . . 6299 1 613 . 1 1 64 64 ILE HD12 H 1 0.757 0.03 . 1 . . . . . . . . . 6299 1 614 . 1 1 64 64 ILE HD13 H 1 0.757 0.03 . 1 . . . . . . . . . 6299 1 615 . 1 1 65 65 CYS CA C 13 52.762 0.3 . 1 . . . . . . . . . 6299 1 616 . 1 1 65 65 CYS CB C 13 41.217 0.3 . 1 . . . . . . . . . 6299 1 617 . 1 1 65 65 CYS N N 15 121.678 0.3 . 1 . . . . . . . . . 6299 1 618 . 1 1 65 65 CYS H H 1 8.886 0.03 . 1 . . . . . . . . . 6299 1 619 . 1 1 65 65 CYS HA H 1 5.267 0.03 . 1 . . . . . . . . . 6299 1 620 . 1 1 65 65 CYS HB2 H 1 2.697 0.03 . 2 . . . . . . . . . 6299 1 621 . 1 1 65 65 CYS HB3 H 1 3.282 0.03 . 2 . . . . . . . . . 6299 1 622 . 1 1 66 66 PRO CA C 13 63.581 0.3 . 1 . . . . . . . . . 6299 1 623 . 1 1 66 66 PRO CB C 13 32.131 0.3 . 1 . . . . . . . . . 6299 1 624 . 1 1 66 66 PRO CD C 13 51.747 0.3 . 1 . . . . . . . . . 6299 1 625 . 1 1 66 66 PRO HA H 1 4.294 0.03 . 1 . . . . . . . . . 6299 1 626 . 1 1 66 66 PRO HB2 H 1 1.949 0.03 . 2 . . . . . . . . . 6299 1 627 . 1 1 66 66 PRO HG2 H 1 2.082 0.03 . 2 . . . . . . . . . 6299 1 628 . 1 1 66 66 PRO HD2 H 1 3.784 0.03 . 2 . . . . . . . . . 6299 1 629 . 1 1 66 66 PRO HD3 H 1 3.952 0.03 . 2 . . . . . . . . . 6299 1 630 . 1 1 67 67 ALA CA C 13 52.784 0.3 . 1 . . . . . . . . . 6299 1 631 . 1 1 67 67 ALA N N 15 122.924 0.3 . 1 . . . . . . . . . 6299 1 632 . 1 1 67 67 ALA H H 1 8.331 0.03 . 1 . . . . . . . . . 6299 1 633 . 1 1 67 67 ALA HA H 1 4.325 0.03 . 1 . . . . . . . . . 6299 1 634 . 1 1 67 67 ALA HB1 H 1 1.375 0.03 . 1 . . . . . . . . . 6299 1 635 . 1 1 67 67 ALA HB2 H 1 1.375 0.03 . 1 . . . . . . . . . 6299 1 636 . 1 1 67 67 ALA HB3 H 1 1.375 0.03 . 1 . . . . . . . . . 6299 1 637 . 1 1 68 68 ASP CA C 13 54.200 0.3 . 1 . . . . . . . . . 6299 1 638 . 1 1 68 68 ASP CB C 13 41.105 0.3 . 1 . . . . . . . . . 6299 1 639 . 1 1 68 68 ASP N N 15 118.170 0.3 . 1 . . . . . . . . . 6299 1 640 . 1 1 68 68 ASP H H 1 8.183 0.03 . 1 . . . . . . . . . 6299 1 641 . 1 1 68 68 ASP HA H 1 4.563 0.03 . 1 . . . . . . . . . 6299 1 642 . 1 1 68 68 ASP HB2 H 1 2.576 0.03 . 2 . . . . . . . . . 6299 1 643 . 1 1 68 68 ASP HB3 H 1 2.629 0.03 . 2 . . . . . . . . . 6299 1 644 . 1 1 69 69 LEU CA C 13 55.210 0.3 . 1 . . . . . . . . . 6299 1 645 . 1 1 69 69 LEU N N 15 121.984 0.3 . 1 . . . . . . . . . 6299 1 646 . 1 1 69 69 LEU H H 1 7.968 0.03 . 1 . . . . . . . . . 6299 1 647 . 1 1 69 69 LEU HA H 1 4.276 0.03 . 1 . . . . . . . . . 6299 1 648 . 1 1 69 69 LEU HB2 H 1 1.410 0.03 . 2 . . . . . . . . . 6299 1 649 . 1 1 69 69 LEU HB3 H 1 1.503 0.03 . 2 . . . . . . . . . 6299 1 650 . 1 1 69 69 LEU HG H 1 1.651 0.03 . 1 . . . . . . . . . 6299 1 651 . 1 1 69 69 LEU HD11 H 1 0.898 0.03 . 4 . . . . . . . . . 6299 1 652 . 1 1 69 69 LEU HD12 H 1 0.898 0.03 . 4 . . . . . . . . . 6299 1 653 . 1 1 69 69 LEU HD13 H 1 0.898 0.03 . 4 . . . . . . . . . 6299 1 654 . 1 1 69 69 LEU HD21 H 1 0.850 0.03 . 4 . . . . . . . . . 6299 1 655 . 1 1 69 69 LEU HD22 H 1 0.850 0.03 . 4 . . . . . . . . . 6299 1 656 . 1 1 69 69 LEU HD23 H 1 0.850 0.03 . 4 . . . . . . . . . 6299 1 stop_ save_