data_18676 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18676 _Entry.Title ; Regulation of a potassium channel by the pro-domain of a matrix metalloprotease ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-08-21 _Entry.Accession_date 2012-08-21 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Backbone assignments' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Charles Galea . A. . 18676 2 Hai Nguyen . M. . 18676 3 Galina Schmunk . . . 18676 4 Brian Smith . J. . 18676 5 Robert Edwards . E. . 18676 6 Raymond Norton . S. . 18676 7 K Chandy . G. . 18676 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Norton group; MIPS' . 18676 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18676 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 161 18676 '15N chemical shifts' 67 18676 '1H chemical shifts' 144 18676 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2014-02-19 2012-08-21 update BMRB 'update entry citation' 18676 1 . . 2012-09-17 2012-08-21 original author 'original release' 18676 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18676 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23300077 _Citation.Full_citation . _Citation.Title 'Intracellular trafficking of the KV1.3 potassium channel is regulated by the prodomain of a matrix metalloprotease.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 288 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 6451 _Citation.Page_last 6464 _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Hai Nguyen . M. . 18676 1 2 Charles Galea . A. . 18676 1 3 Galina Schmunk . . . 18676 1 4 Brian Smith . J. . 18676 1 5 Robert Edwards . A. . 18676 1 6 Raymond Norton . S. . 18676 1 7 'K. George' Chandy . . . 18676 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Kv1.3 18676 1 'Matrix metalloprotease' 18676 1 MMP23 18676 1 NMR 18676 1 'pore domain' 18676 1 'potassium channel' 18676 1 Pro-domain 18676 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18676 _Assembly.ID 1 _Assembly.Name MMP23_pro-domain_polypeptide _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 8048.5 _Assembly.Enzyme_commission_number 3.4.24.- _Assembly.Details 'MMP23 pro-domain' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 MMP23_pro-domain_polypeptide 1 $MMP23_pro-domain_polypeptide A . yes native no no 1 pro-domain . 18676 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'May regulate the surface expression of some potassum channels by retaining them in the endoplasmic reticulum' 18676 1 protease 18676 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MMP23_pro-domain_polypeptide _Entity.Sf_category entity _Entity.Sf_framecode MMP23_pro-domain_polypeptide _Entity.Entry_ID 18676 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MMP23_pro-domain_polypeptide _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 ; GPMGRGARVPSEAPGAGVER RWLGAALVALCLLPALVLLA RLGAPAVPAWSAAQGDVAAL GLSAVPPTRVPGPLAPRRRR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues -1 and 0 represent N-termianl residues remaining following cleavage with 3C protease.' _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 80 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 3.4.24.- _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8048.5 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes PIR O75900 . MMP23_HUMAN . . . . . . . . . . . . . . 18676 1 2 no DBJ BAA24833 . "MIFR-1 [Homo sapiens]" . . . . . 97.50 390 100.00 100.00 3.94e-39 . . . . 18676 1 3 no DBJ BAA24834 . "MIFR-2 [Homo sapiens]" . . . . . 97.50 386 100.00 100.00 1.16e-37 . . . . 18676 1 4 no DBJ BAA92769 . "MIFR/Femalysin [Homo sapiens]" . . . . . 97.50 390 100.00 100.00 3.94e-39 . . . . 18676 1 5 no DBJ BAG60058 . "unnamed protein product [Homo sapiens]" . . . . . 97.50 238 100.00 100.00 1.97e-39 . . . . 18676 1 6 no EMBL CAB38176 . "MMP-23 [Homo sapiens]" . . . . . 97.50 390 100.00 100.00 3.94e-39 . . . . 18676 1 7 no GB AAC62616 . "metalloprotease mmp21/22A [Homo sapiens]" . . . . . 97.50 390 100.00 100.00 4.32e-39 . . . . 18676 1 8 no GB AAC63527 . "metalloprotease isoform A [Homo sapiens]" . . . . . 97.50 390 100.00 100.00 3.94e-39 . . . . 18676 1 9 no GB AAH25719 . "Matrix metallopeptidase 23B [Homo sapiens]" . . . . . 97.50 390 100.00 100.00 3.94e-39 . . . . 18676 1 10 no GB AAX36150 . "matrix metalloproteinase 23B [synthetic construct]" . . . . . 97.50 391 100.00 100.00 3.49e-39 . . . . 18676 1 11 no GB AAX42573 . "matrix metalloproteinase 23B [synthetic construct]" . . . . . 97.50 390 100.00 100.00 3.94e-39 . . . . 18676 1 12 no REF NP_008914 . "matrix metalloproteinase-23 precursor [Homo sapiens]" . . . . . 97.50 390 100.00 100.00 3.94e-39 . . . . 18676 1 13 no REF XP_008957633 . "PREDICTED: LOW QUALITY PROTEIN: matrix metalloproteinase-23 [Pan paniscus]" . . . . . 97.50 390 98.72 98.72 4.67e-38 . . . . 18676 1 14 no SP O75900 . "RecName: Full=Matrix metalloproteinase-23; Short=MMP-23; AltName: Full=Femalysin; AltName: Full=MIFR-1; AltName: Full=Matrix me" . . . . . 97.50 390 100.00 100.00 3.94e-39 . . . . 18676 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'May regulate the surface expression of some potassum channels by retaining them in the endoplasmic reticulum' 18676 1 protease 18676 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 GLY . 18676 1 2 2 PRO . 18676 1 3 3 MET . 18676 1 4 4 GLY . 18676 1 5 5 ARG . 18676 1 6 6 GLY . 18676 1 7 7 ALA . 18676 1 8 8 ARG . 18676 1 9 9 VAL . 18676 1 10 10 PRO . 18676 1 11 11 SER . 18676 1 12 12 GLU . 18676 1 13 13 ALA . 18676 1 14 14 PRO . 18676 1 15 15 GLY . 18676 1 16 16 ALA . 18676 1 17 17 GLY . 18676 1 18 18 VAL . 18676 1 19 19 GLU . 18676 1 20 20 ARG . 18676 1 21 21 ARG . 18676 1 22 22 TRP . 18676 1 23 23 LEU . 18676 1 24 24 GLY . 18676 1 25 25 ALA . 18676 1 26 26 ALA . 18676 1 27 27 LEU . 18676 1 28 28 VAL . 18676 1 29 29 ALA . 18676 1 30 30 LEU . 18676 1 31 31 CYS . 18676 1 32 32 LEU . 18676 1 33 33 LEU . 18676 1 34 34 PRO . 18676 1 35 35 ALA . 18676 1 36 36 LEU . 18676 1 37 37 VAL . 18676 1 38 38 LEU . 18676 1 39 39 LEU . 18676 1 40 40 ALA . 18676 1 41 41 ARG . 18676 1 42 42 LEU . 18676 1 43 43 GLY . 18676 1 44 44 ALA . 18676 1 45 45 PRO . 18676 1 46 46 ALA . 18676 1 47 47 VAL . 18676 1 48 48 PRO . 18676 1 49 49 ALA . 18676 1 50 50 TRP . 18676 1 51 51 SER . 18676 1 52 52 ALA . 18676 1 53 53 ALA . 18676 1 54 54 GLN . 18676 1 55 55 GLY . 18676 1 56 56 ASP . 18676 1 57 57 VAL . 18676 1 58 58 ALA . 18676 1 59 59 ALA . 18676 1 60 60 LEU . 18676 1 61 61 GLY . 18676 1 62 62 LEU . 18676 1 63 63 SER . 18676 1 64 64 ALA . 18676 1 65 65 VAL . 18676 1 66 66 PRO . 18676 1 67 67 PRO . 18676 1 68 68 THR . 18676 1 69 69 ARG . 18676 1 70 70 VAL . 18676 1 71 71 PRO . 18676 1 72 72 GLY . 18676 1 73 73 PRO . 18676 1 74 74 LEU . 18676 1 75 75 ALA . 18676 1 76 76 PRO . 18676 1 77 77 ARG . 18676 1 78 78 ARG . 18676 1 79 79 ARG . 18676 1 80 80 ARG . 18676 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 18676 1 . PRO 2 2 18676 1 . MET 3 3 18676 1 . GLY 4 4 18676 1 . ARG 5 5 18676 1 . GLY 6 6 18676 1 . ALA 7 7 18676 1 . ARG 8 8 18676 1 . VAL 9 9 18676 1 . PRO 10 10 18676 1 . SER 11 11 18676 1 . GLU 12 12 18676 1 . ALA 13 13 18676 1 . PRO 14 14 18676 1 . GLY 15 15 18676 1 . ALA 16 16 18676 1 . GLY 17 17 18676 1 . VAL 18 18 18676 1 . GLU 19 19 18676 1 . ARG 20 20 18676 1 . ARG 21 21 18676 1 . TRP 22 22 18676 1 . LEU 23 23 18676 1 . GLY 24 24 18676 1 . ALA 25 25 18676 1 . ALA 26 26 18676 1 . LEU 27 27 18676 1 . VAL 28 28 18676 1 . ALA 29 29 18676 1 . LEU 30 30 18676 1 . CYS 31 31 18676 1 . LEU 32 32 18676 1 . LEU 33 33 18676 1 . PRO 34 34 18676 1 . ALA 35 35 18676 1 . LEU 36 36 18676 1 . VAL 37 37 18676 1 . LEU 38 38 18676 1 . LEU 39 39 18676 1 . ALA 40 40 18676 1 . ARG 41 41 18676 1 . LEU 42 42 18676 1 . GLY 43 43 18676 1 . ALA 44 44 18676 1 . PRO 45 45 18676 1 . ALA 46 46 18676 1 . VAL 47 47 18676 1 . PRO 48 48 18676 1 . ALA 49 49 18676 1 . TRP 50 50 18676 1 . SER 51 51 18676 1 . ALA 52 52 18676 1 . ALA 53 53 18676 1 . GLN 54 54 18676 1 . GLY 55 55 18676 1 . ASP 56 56 18676 1 . VAL 57 57 18676 1 . ALA 58 58 18676 1 . ALA 59 59 18676 1 . LEU 60 60 18676 1 . GLY 61 61 18676 1 . LEU 62 62 18676 1 . SER 63 63 18676 1 . ALA 64 64 18676 1 . VAL 65 65 18676 1 . PRO 66 66 18676 1 . PRO 67 67 18676 1 . THR 68 68 18676 1 . ARG 69 69 18676 1 . VAL 70 70 18676 1 . PRO 71 71 18676 1 . GLY 72 72 18676 1 . PRO 73 73 18676 1 . LEU 74 74 18676 1 . ALA 75 75 18676 1 . PRO 76 76 18676 1 . ARG 77 77 18676 1 . ARG 78 78 18676 1 . ARG 79 79 18676 1 . ARG 80 80 18676 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 18676 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $MMP23_pro-domain_polypeptide . 9606 organism . 'Homo sapiens' Humans . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . MMP23A . . . . 18676 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 18676 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $MMP23_pro-domain_polypeptide . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET32a . . . '3C proteae cleavage site placed between thioredoxin fusion tag and MMP23-PD cDNA' . . 18676 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18676 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'MMP23 pro-domain' '[U-99% 15N]' . . 1 $MMP23_pro-domain_polypeptide . . 0.5 . . mM . . . . 18676 1 2 'sodium citrate' 'natural abundance' . . . . . . 20 . . mM . . . . 18676 1 3 TCEP 'natural abundance' . . . . . . 20 . . mM . . . . 18676 1 4 DPC '[U-100% 2H]' . . . . . . 100 . . mM . . . . 18676 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 18676 1 6 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 18676 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18676 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18676 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'MMP23 pro-domain' '[U-99% 13C; U-99% 15N]' . . 1 $MMP23_pro-domain_polypeptide . . 0.7 . . mM . . . . 18676 2 2 'sodium citrate' 'natural abundance' . . . . . . 20 . . mM . . . . 18676 2 3 TCEP 'natural abundance' . . . . . . 20 . . mM . . . . 18676 2 4 DPC '[U-100% 2H]' . . . . . . 100 . . mM . . . . 18676 2 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 18676 2 6 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 18676 2 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18676 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18676 _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 5.0 0.2 pH 18676 1 pressure 1 . atm 18676 1 temperature 303 0.1 K 18676 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 18676 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.0 0.2 pH 18676 2 pressure 1 . atm 18676 2 temperature 318 0.1 K 18676 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18676 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18676 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18676 1 processing 18676 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 18676 _Software.ID 2 _Software.Name NMRView _Software.Version 8.2.33 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 18676 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18676 2 'chemical shift calculation' 18676 2 'data analysis' 18676 2 'peak picking' 18676 2 stop_ save_ save_PINE _Software.Sf_category software _Software.Sf_framecode PINE _Software.Entry_ID 18676 _Software.ID 3 _Software.Name PINE _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bahrami, Markley, Assadi, and Eghbalnia' . . 18676 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18676 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18676 _Software.ID 4 _Software.Name NMRPipe _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18676 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18676 4 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 18676 _Software.ID 5 _Software.Name NMRDraw _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18676 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18676 5 processing 18676 5 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 18676 _Software.ID 6 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 18676 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18676 6 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 18676 _Software.ID 7 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 18676 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18676 7 stop_ save_ save_MICS _Software.Sf_category software _Software.Sf_framecode MICS _Software.Entry_ID 18676 _Software.ID 8 _Software.Name MICS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Yang, Bax' ; NIDDK NIH ; http://spin.niddk.nih.gov/bax/software/MICS 18676 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18676 8 stop_ save_ save_qMDD _Software.Sf_category software _Software.Sf_framecode qMDD _Software.Entry_ID 18676 _Software.ID 9 _Software.Name qMDD _Software.Version 2.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Jaravine, Kazimierczuk, Mayzel, Orekhov' ; Vladislav Y. Orekhov Associate Professor Swedish NMR Center at Gothenburg University Box 465, Gothenburg, SE 40530, Sweden ; http://www.nmr.gu.se/english/research/orekhov/ 18676 9 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18676 9 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18676 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18676 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18676 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 18676 1 2 spectrometer_2 Bruker Avance . 600 . . . 18676 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 18676 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18676 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18676 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18676 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18676 1 5 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18676 1 6 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18676 1 7 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18676 1 8 '3D HN(CO)CA' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18676 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18676 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18676 1 11 '3D HBHA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18676 1 12 '3D H(CCO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18676 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18676 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 dioxane 'methylene protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 18676 1 H 1 dioxane 'methylene protons' . . . . ppm 3.75 internal direct 1.000000000 . . . . . . . . . 18676 1 N 15 dioxane 'methylene protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 18676 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18676 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 4 '3D CBCA(CO)NH' . . . 18676 1 5 '3D HNCO' . . . 18676 1 6 '3D HNCA' . . . 18676 1 7 '3D HNCACB' . . . 18676 1 8 '3D HN(CO)CA' . . . 18676 1 9 '3D 1H-15N NOESY' . . . 18676 1 10 '3D HCCH-TOCSY' . . . 18676 1 11 '3D HBHA(CO)NH' . . . 18676 1 12 '3D H(CCO)NH' . . . 18676 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 PRO C C 13 174.3754 0.10 . 1 . 13364 . . 2 PRO C . 18676 1 2 . 1 1 2 2 PRO CA C 13 63.4003 0.10 . 1 . 11258 . . 2 PRO CA . 18676 1 3 . 1 1 2 2 PRO CB C 13 32.1762 0.10 . 1 . 11363 . . 2 PRO CB . 18676 1 4 . 1 1 3 3 MET H H 1 8.5285 0.01 . 1 . 11754 . . 3 MET HN . 18676 1 5 . 1 1 3 3 MET HA H 1 4.5968 0.01 . 1 . . . . 3 MET HA . 18676 1 6 . 1 1 3 3 MET CA C 13 55.8907 0.10 . 1 . 11780 . . 3 MET CA . 18676 1 7 . 1 1 3 3 MET CB C 13 32.7709 0.10 . 1 . 12254 . . 3 MET CB . 18676 1 8 . 1 1 3 3 MET N N 15 120.8119 0.20 . 1 . 11755 . . 3 MET N . 18676 1 9 . 1 1 4 4 GLY H H 1 8.3144 0.01 . 1 . 12753 . . 4 GLY HN . 18676 1 10 . 1 1 4 4 GLY HA2 H 1 4.0350 0.01 . 2 . . . . 4 GLY HA2 . 18676 1 11 . 1 1 4 4 GLY HA3 H 1 3.9070 0.01 . 2 . . . . 4 GLY HA3 . 18676 1 12 . 1 1 4 4 GLY CA C 13 45.5912 0.10 . 1 . 16629 . . 4 GLY CA . 18676 1 13 . 1 1 4 4 GLY N N 15 110.4323 0.20 . 1 . 12754 . . 4 GLY N . 18676 1 14 . 1 1 5 5 ARG H H 1 8.2428 0.01 . 1 . 11250 . . 5 ARG HN . 18676 1 15 . 1 1 5 5 ARG HA H 1 4.4570 0.01 . 1 . . . . 5 ARG HA . 18676 1 16 . 1 1 5 5 ARG CA C 13 56.2950 0.10 . 1 . 12893 . . 5 ARG CA . 18676 1 17 . 1 1 5 5 ARG CB C 13 30.6859 0.10 . 1 . 16791 . . 5 ARG CB . 18676 1 18 . 1 1 5 5 ARG N N 15 121.4200 0.20 . 1 . 11251 . . 5 ARG N . 18676 1 19 . 1 1 6 6 GLY H H 1 8.4244 0.01 . 1 . 12030 . . 6 GLY HN . 18676 1 20 . 1 1 6 6 GLY HA2 H 1 3.9660 0.01 . 2 . . . . 6 GLY HA2 . 18676 1 21 . 1 1 6 6 GLY HA3 H 1 4.0492 0.01 . 2 . . . . 6 GLY HA3 . 18676 1 22 . 1 1 6 6 GLY CA C 13 45.3442 0.10 . 1 . 12038 . . 6 GLY CA . 18676 1 23 . 1 1 6 6 GLY N N 15 110.5030 0.20 . 1 . 12031 . . 6 GLY N . 18676 1 24 . 1 1 7 7 ALA H H 1 8.0180 0.01 . 1 . 11658 . . 7 ALA HN . 18676 1 25 . 1 1 7 7 ALA HA H 1 4.3954 0.01 . 1 . . . . 7 ALA HA . 18676 1 26 . 1 1 7 7 ALA CA C 13 52.4299 0.10 . 1 . 11822 . . 7 ALA CA . 18676 1 27 . 1 1 7 7 ALA CB C 13 19.5105 0.10 . 1 . 12176 . . 7 ALA CB . 18676 1 28 . 1 1 7 7 ALA N N 15 124.2577 0.20 . 1 . 11659 . . 7 ALA N . 18676 1 29 . 1 1 8 8 ARG H H 1 8.2391 0.01 . 1 . 11400 . . 8 ARG HN . 18676 1 30 . 1 1 8 8 ARG HA H 1 4.3522 0.01 . 1 . . . . 8 ARG HA . 18676 1 31 . 1 1 8 8 ARG CA C 13 56.0287 0.10 . 1 . 27948 . . 8 ARG CA . 18676 1 32 . 1 1 8 8 ARG CB C 13 30.7456 0.10 . 1 . 15496 . . 8 ARG CB . 18676 1 33 . 1 1 8 8 ARG N N 15 120.9068 0.20 . 1 . 11401 . . 8 ARG N . 18676 1 34 . 1 1 9 9 VAL H H 1 8.0658 0.01 . 1 . 27931 . . 9 VAL HN . 18676 1 35 . 1 1 9 9 VAL HA H 1 4.3759 0.01 . 1 . . . . 9 VAL HA . 18676 1 36 . 1 1 9 9 VAL CA C 13 59.9115 0.10 . 1 . 29196 . . 9 VAL CA . 18676 1 37 . 1 1 9 9 VAL CB C 13 32.6920 0.10 . 1 . 27960 . . 9 VAL CB . 18676 1 38 . 1 1 9 9 VAL N N 15 122.6457 0.20 . 1 . 27932 . . 9 VAL N . 18676 1 39 . 1 1 10 10 PRO HA H 1 4.5700 0.01 . 1 . . . . 10 PRO HA . 18676 1 40 . 1 1 10 10 PRO C C 13 174.2553 0.10 . 1 . 13478 . . 10 PRO C . 18676 1 41 . 1 1 10 10 PRO CA C 13 63.5530 0.10 . 1 . 11426 . . 10 PRO CA . 18676 1 42 . 1 1 10 10 PRO CB C 13 32.0026 0.10 . 1 . 11489 . . 10 PRO CB . 18676 1 43 . 1 1 11 11 SER H H 1 8.1931 0.01 . 1 . 11964 . . 11 SER HN . 18676 1 44 . 1 1 11 11 SER HA H 1 4.6220 0.01 . 1 . . . . 11 SER HA . 18676 1 45 . 1 1 11 11 SER CA C 13 58.5331 0.10 . 1 . 11195 . . 11 SER CA . 18676 1 46 . 1 1 11 11 SER CB C 13 63.8680 0.10 . 1 . 12266 . . 11 SER CB . 18676 1 47 . 1 1 11 11 SER N N 15 115.8400 0.20 . 1 . 11965 . . 11 SER N . 18676 1 48 . 1 1 12 12 GLU H H 1 8.2279 0.01 . 1 . 12606 . . 12 GLU HN . 18676 1 49 . 1 1 12 12 GLU HA H 1 4.4198 0.01 . 1 . . . . 12 GLU HA . 18676 1 50 . 1 1 12 12 GLU C C 13 171.5000 0.10 . 1 . . . . 12 GLU C . 18676 1 51 . 1 1 12 12 GLU CA C 13 56.0985 0.10 . 1 . 13999 . . 12 GLU CA . 18676 1 52 . 1 1 12 12 GLU CB C 13 30.5735 0.10 . 1 . . . . 12 GLU CB . 18676 1 53 . 1 1 12 12 GLU N N 15 122.6787 0.20 . 1 . 12607 . . 12 GLU N . 18676 1 54 . 1 1 13 13 ALA H H 1 8.2472 0.01 . 1 . 13284 . . 13 ALA HN . 18676 1 55 . 1 1 13 13 ALA HA H 1 4.3752 0.01 . 1 . . . . 13 ALA HA . 18676 1 56 . 1 1 13 13 ALA CA C 13 50.5156 0.10 . 1 . 12116 . . 13 ALA CA . 18676 1 57 . 1 1 13 13 ALA CB C 13 18.1449 0.10 . 1 . 12164 . . 13 ALA CB . 18676 1 58 . 1 1 13 13 ALA N N 15 126.7439 0.20 . 1 . 13285 . . 13 ALA N . 18676 1 59 . 1 1 14 14 PRO C C 13 174.0000 0.10 . 1 . 13511 . . 14 PRO C . 18676 1 60 . 1 1 14 14 PRO CA C 13 63.3874 0.10 . 1 . 18781 . . 14 PRO CA . 18676 1 61 . 1 1 14 14 PRO CB C 13 32.3000 0.10 . 1 . . . . 14 PRO CB . 18676 1 62 . 1 1 15 15 GLY H H 1 8.1994 0.01 . 1 . 12033 . . 15 GLY HN . 18676 1 63 . 1 1 15 15 GLY HA2 H 1 3.9363 0.01 . 2 . . . . 15 GLY HA2 . 18676 1 64 . 1 1 15 15 GLY HA3 H 1 4.0795 0.01 . 2 . . . . 15 GLY HA3 . 18676 1 65 . 1 1 15 15 GLY C C 13 171.5000 0.10 . 1 . . . . 15 GLY C . 18676 1 66 . 1 1 15 15 GLY CA C 13 45.5145 0.10 . 1 . 11747 . . 15 GLY CA . 18676 1 67 . 1 1 15 15 GLY N N 15 109.4558 0.20 . 1 . 12034 . . 15 GLY N . 18676 1 68 . 1 1 16 16 ALA H H 1 8.1306 0.01 . 1 . 12222 . . 16 ALA HN . 18676 1 69 . 1 1 16 16 ALA HA H 1 4.3662 0.01 . 1 . . . . 16 ALA HA . 18676 1 70 . 1 1 16 16 ALA CA C 13 52.9295 0.10 . 1 . 12371 . . 16 ALA CA . 18676 1 71 . 1 1 16 16 ALA CB C 13 19.4510 0.10 . 1 . 12257 . . 16 ALA CB . 18676 1 72 . 1 1 16 16 ALA N N 15 123.8930 0.20 . 1 . 12223 . . 16 ALA N . 18676 1 73 . 1 1 17 17 GLY H H 1 8.4498 0.01 . 1 . 11586 . . 17 GLY HN . 18676 1 74 . 1 1 17 17 GLY HA2 H 1 4.0980 0.01 . 2 . . . . 17 GLY HA2 . 18676 1 75 . 1 1 17 17 GLY HA3 H 1 4.0980 0.01 . 2 . . . . 17 GLY HA3 . 18676 1 76 . 1 1 17 17 GLY CA C 13 45.5912 0.10 . 1 . 20716 . . 17 GLY CA . 18676 1 77 . 1 1 17 17 GLY N N 15 108.3951 0.20 . 1 . 11587 . . 17 GLY N . 18676 1 78 . 1 1 18 18 VAL H H 1 7.9467 0.01 . 1 . 13428 . . 18 VAL HN . 18676 1 79 . 1 1 18 18 VAL HA H 1 4.0222 0.01 . 1 . . . . 18 VAL HA . 18676 1 80 . 1 1 18 18 VAL CA C 13 62.9611 0.10 . 1 . 11651 . . 18 VAL CA . 18676 1 81 . 1 1 18 18 VAL CB C 13 32.5411 0.10 . 1 . 20737 . . 18 VAL CB . 18676 1 82 . 1 1 18 18 VAL N N 15 120.0117 0.20 . 1 . 13429 . . 18 VAL N . 18676 1 83 . 1 1 19 19 GLU H H 1 8.4933 0.01 . 1 . 11649 . . 19 GLU HN . 18676 1 84 . 1 1 19 19 GLU HA H 1 4.0626 0.01 . 1 . . . . 19 GLU HA . 18676 1 85 . 1 1 19 19 GLU CA C 13 57.8398 0.10 . 1 . 11285 . . 19 GLU CA . 18676 1 86 . 1 1 19 19 GLU CB C 13 29.5243 0.10 . 1 . 20745 . . 19 GLU CB . 18676 1 87 . 1 1 19 19 GLU N N 15 123.9291 0.20 . 1 . 11650 . . 19 GLU N . 18676 1 88 . 1 1 20 20 ARG H H 1 8.4602 0.01 . 1 . 11775 . . 20 ARG HN . 18676 1 89 . 1 1 20 20 ARG HA H 1 4.1720 0.01 . 1 . . . . 20 ARG HA . 18676 1 90 . 1 1 20 20 ARG CA C 13 58.6296 0.10 . 1 . 11288 . . 20 ARG CA . 18676 1 91 . 1 1 20 20 ARG CB C 13 30.4270 0.10 . 1 . 20748 . . 20 ARG CB . 18676 1 92 . 1 1 20 20 ARG N N 15 121.8362 0.20 . 1 . 11776 . . 20 ARG N . 18676 1 93 . 1 1 21 21 ARG H H 1 8.3981 0.01 . 1 . 11853 . . 21 ARG HN . 18676 1 94 . 1 1 21 21 ARG HA H 1 4.0566 0.01 . 1 . . . . 21 ARG HA . 18676 1 95 . 1 1 21 21 ARG CA C 13 59.2295 0.10 . 1 . 11909 . . 21 ARG CA . 18676 1 96 . 1 1 21 21 ARG CB C 13 29.6946 0.10 . 1 . 20765 . . 21 ARG CB . 18676 1 97 . 1 1 21 21 ARG N N 15 119.5172 0.20 . 1 . 11854 . . 21 ARG N . 18676 1 98 . 1 1 22 22 TRP H H 1 7.7651 0.01 . 1 . 11907 . . 22 TRP HN . 18676 1 99 . 1 1 22 22 TRP HA H 1 4.5762 0.01 . 1 . . . . 22 TRP HA . 18676 1 100 . 1 1 22 22 TRP CA C 13 59.1472 0.10 . 1 . 12473 . . 22 TRP CA . 18676 1 101 . 1 1 22 22 TRP CB C 13 29.3866 0.10 . 1 . 12476 . . 22 TRP CB . 18676 1 102 . 1 1 22 22 TRP N N 15 118.6854 0.20 . 1 . 11908 . . 22 TRP N . 18676 1 103 . 1 1 23 23 LEU H H 1 7.7284 0.01 . 1 . 12534 . . 23 LEU HN . 18676 1 104 . 1 1 23 23 LEU HA H 1 4.0601 0.01 . 1 . . . . 23 LEU HA . 18676 1 105 . 1 1 23 23 LEU CA C 13 58.2369 0.10 . 1 . 11597 . . 23 LEU CA . 18676 1 106 . 1 1 23 23 LEU CB C 13 41.8533 0.10 . 1 . 12536 . . 23 LEU CB . 18676 1 107 . 1 1 23 23 LEU N N 15 120.1162 0.20 . 1 . 12535 . . 23 LEU N . 18676 1 108 . 1 1 24 24 GLY H H 1 8.3124 0.01 . 1 . 12405 . . 24 GLY HN . 18676 1 109 . 1 1 24 24 GLY HA2 H 1 3.6795 0.01 . 2 . . . . 24 GLY HA2 . 18676 1 110 . 1 1 24 24 GLY HA3 H 1 4.0258 0.01 . 2 . . . . 24 GLY HA3 . 18676 1 111 . 1 1 24 24 GLY CA C 13 47.7406 0.10 . 1 . 11219 . . 24 GLY CA . 18676 1 112 . 1 1 24 24 GLY N N 15 105.2021 0.20 . 1 . 12406 . . 24 GLY N . 18676 1 113 . 1 1 25 25 ALA H H 1 7.9729 0.01 . 1 . 11685 . . 25 ALA HN . 18676 1 114 . 1 1 25 25 ALA HA H 1 3.9953 0.01 . 1 . . . . 25 ALA HA . 18676 1 115 . 1 1 25 25 ALA CA C 13 55.4329 0.10 . 1 . 12869 . . 25 ALA CA . 18676 1 116 . 1 1 25 25 ALA CB C 13 18.4209 0.10 . 1 . 24968 . . 25 ALA CB . 18676 1 117 . 1 1 25 25 ALA N N 15 122.6088 0.20 . 1 . 11686 . . 25 ALA N . 18676 1 118 . 1 1 26 26 ALA H H 1 8.1646 0.01 . 1 . 11307 . . 26 ALA HN . 18676 1 119 . 1 1 26 26 ALA HA H 1 3.9879 0.01 . 1 . . . . 26 ALA HA . 18676 1 120 . 1 1 26 26 ALA CA C 13 55.3896 0.10 . 1 . 17947 . . 26 ALA CA . 18676 1 121 . 1 1 26 26 ALA CB C 13 18.1047 0.10 . 1 . 20838 . . 26 ALA CB . 18676 1 122 . 1 1 26 26 ALA N N 15 119.0335 0.20 . 1 . 11308 . . 26 ALA N . 18676 1 123 . 1 1 27 27 LEU H H 1 8.0562 0.01 . 1 . 13446 . . 27 LEU HN . 18676 1 124 . 1 1 27 27 LEU HA H 1 4.0456 0.01 . 1 . . . . 27 LEU HA . 18676 1 125 . 1 1 27 27 LEU CA C 13 58.1353 0.10 . 1 . 20841 . . 27 LEU CA . 18676 1 126 . 1 1 27 27 LEU N N 15 116.9532 0.20 . 1 . 13447 . . 27 LEU N . 18676 1 127 . 1 1 28 28 VAL C C 13 174.6759 0.10 . 1 . 13355 . . 28 VAL C . 18676 1 128 . 1 1 28 28 VAL CA C 13 63.7779 0.10 . 1 . 30640 . . 28 VAL CA . 18676 1 129 . 1 1 28 28 VAL CB C 13 32.1849 0.10 . 1 . 32650 . . 28 VAL CB . 18676 1 130 . 1 1 29 29 ALA H H 1 8.1699 0.01 . 1 . 11763 . . 29 ALA HN . 18676 1 131 . 1 1 29 29 ALA HA H 1 4.3955 0.01 . 1 . . . . 29 ALA HA . 18676 1 132 . 1 1 29 29 ALA C C 13 175.5626 0.10 . 1 . 13472 . . 29 ALA C . 18676 1 133 . 1 1 29 29 ALA CA C 13 55.9163 0.10 . 1 . 18276 . . 29 ALA CA . 18676 1 134 . 1 1 29 29 ALA CB C 13 18.2873 0.10 . 1 . 11531 . . 29 ALA CB . 18676 1 135 . 1 1 29 29 ALA N N 15 120.9077 0.20 . 1 . 11764 . . 29 ALA N . 18676 1 136 . 1 1 30 30 LEU H H 1 8.1060 0.01 . 1 . 11994 . . 30 LEU HN . 18676 1 137 . 1 1 30 30 LEU HA H 1 4.2598 0.01 . 1 . . . . 30 LEU HA . 18676 1 138 . 1 1 30 30 LEU CA C 13 57.7423 0.10 . 1 . 21519 . . 30 LEU CA . 18676 1 139 . 1 1 30 30 LEU CB C 13 42.2460 0.10 . 1 . 18306 . . 30 LEU CB . 18676 1 140 . 1 1 30 30 LEU N N 15 115.1352 0.20 . 1 . 11995 . . 30 LEU N . 18676 1 141 . 1 1 31 31 CYS H H 1 7.4891 0.01 . 1 . 12012 . . 31 CYS HN . 18676 1 142 . 1 1 31 31 CYS HA H 1 4.1520 0.01 . 1 . . . . 31 CYS HA . 18676 1 143 . 1 1 31 31 CYS CA C 13 62.6542 0.10 . 1 . 12014 . . 31 CYS CA . 18676 1 144 . 1 1 31 31 CYS CB C 13 27.7108 0.10 . 1 . 12353 . . 31 CYS CB . 18676 1 145 . 1 1 31 31 CYS N N 15 112.0991 0.20 . 1 . 12013 . . 31 CYS N . 18676 1 146 . 1 1 32 32 LEU H H 1 7.9964 0.01 . 1 . 11970 . . 32 LEU HN . 18676 1 147 . 1 1 32 32 LEU HA H 1 4.1364 0.01 . 1 . . . . 32 LEU HA . 18676 1 148 . 1 1 32 32 LEU CA C 13 57.0078 0.10 . 1 . 17876 . . 32 LEU CA . 18676 1 149 . 1 1 32 32 LEU CB C 13 42.6873 0.10 . 1 . 12305 . . 32 LEU CB . 18676 1 150 . 1 1 32 32 LEU N N 15 116.5607 0.20 . 1 . 11971 . . 32 LEU N . 18676 1 151 . 1 1 33 33 LEU H H 1 8.1593 0.01 . 1 . 12681 . . 33 LEU HN . 18676 1 152 . 1 1 33 33 LEU HA H 1 3.9179 0.01 . 1 . . . . 33 LEU HA . 18676 1 153 . 1 1 33 33 LEU CA C 13 60.2959 0.10 . 1 . 12683 . . 33 LEU CA . 18676 1 154 . 1 1 33 33 LEU CB C 13 39.1443 0.10 . 1 . 12686 . . 33 LEU CB . 18676 1 155 . 1 1 33 33 LEU N N 15 117.9951 0.20 . 1 . 12682 . . 33 LEU N . 18676 1 156 . 1 1 34 34 PRO C C 13 174.9734 0.10 . 1 . 13460 . . 34 PRO C . 18676 1 157 . 1 1 34 34 PRO CA C 13 66.3823 0.10 . 1 . 11429 . . 34 PRO CA . 18676 1 158 . 1 1 34 34 PRO CB C 13 30.7892 0.10 . 1 . 11498 . . 34 PRO CB . 18676 1 159 . 1 1 35 35 ALA H H 1 7.1582 0.01 . 1 . 11937 . . 35 ALA HN . 18676 1 160 . 1 1 35 35 ALA HA H 1 3.9658 0.01 . 1 . . . . 35 ALA HA . 18676 1 161 . 1 1 35 35 ALA CA C 13 55.6249 0.10 . 1 . 12878 . . 35 ALA CA . 18676 1 162 . 1 1 35 35 ALA CB C 13 17.8330 0.10 . 1 . 12338 . . 35 ALA CB . 18676 1 163 . 1 1 35 35 ALA N N 15 117.5435 0.20 . 1 . 11938 . . 35 ALA N . 18676 1 164 . 1 1 36 36 LEU H H 1 8.2512 0.01 . 1 . 11919 . . 36 LEU HN . 18676 1 165 . 1 1 36 36 LEU HA H 1 4.0226 0.01 . 1 . . . . 36 LEU HA . 18676 1 166 . 1 1 36 36 LEU CA C 13 58.2534 0.10 . 1 . 25922 . . 36 LEU CA . 18676 1 167 . 1 1 36 36 LEU CB C 13 41.7000 0.10 . 1 . . . . 36 LEU CB . 18676 1 168 . 1 1 36 36 LEU N N 15 117.5004 0.20 . 1 . 11920 . . 36 LEU N . 18676 1 169 . 1 1 37 37 VAL H H 1 7.9554 0.01 . 1 . 11436 . . 37 VAL HN . 18676 1 170 . 1 1 37 37 VAL HA H 1 3.5154 0.01 . 1 . . . . 37 VAL HA . 18676 1 171 . 1 1 37 37 VAL CA C 13 67.0818 0.10 . 1 . 12704 . . 37 VAL CA . 18676 1 172 . 1 1 37 37 VAL CB C 13 31.1594 0.10 . 1 . 83865 . . 37 VAL CB . 18676 1 173 . 1 1 37 37 VAL N N 15 118.3462 0.20 . 1 . 11437 . . 37 VAL N . 18676 1 174 . 1 1 38 38 LEU H H 1 8.0558 0.01 . 1 . 11865 . . 38 LEU HN . 18676 1 175 . 1 1 38 38 LEU HA H 1 4.6292 0.01 . 1 . . . . 38 LEU HA . 18676 1 176 . 1 1 38 38 LEU C C 13 176.4221 0.10 . 1 . 13403 . . 38 LEU C . 18676 1 177 . 1 1 38 38 LEU CA C 13 58.5995 0.10 . 1 . 19577 . . 38 LEU CA . 18676 1 178 . 1 1 38 38 LEU CB C 13 41.4138 0.10 . 1 . 16952 . . 38 LEU CB . 18676 1 179 . 1 1 38 38 LEU N N 15 119.6723 0.20 . 1 . 11866 . . 38 LEU N . 18676 1 180 . 1 1 39 39 LEU H H 1 8.4246 0.01 . 1 . 13401 . . 39 LEU HN . 18676 1 181 . 1 1 39 39 LEU HA H 1 4.0385 0.01 . 1 . . . . 39 LEU HA . 18676 1 182 . 1 1 39 39 LEU CA C 13 58.1967 0.10 . 1 . 25826 . . 39 LEU CA . 18676 1 183 . 1 1 39 39 LEU CB C 13 41.9250 0.10 . 1 . 12278 . . 39 LEU CB . 18676 1 184 . 1 1 39 39 LEU N N 15 119.7281 0.20 . 1 . 13402 . . 39 LEU N . 18676 1 185 . 1 1 40 40 ALA H H 1 8.2302 0.01 . 1 . 11874 . . 40 ALA HN . 18676 1 186 . 1 1 40 40 ALA HA H 1 4.3147 0.01 . 1 . . . . 40 ALA HA . 18676 1 187 . 1 1 40 40 ALA CA C 13 54.8485 0.10 . 1 . 20795 . . 40 ALA CA . 18676 1 188 . 1 1 40 40 ALA CB C 13 18.4792 0.10 . 1 . 20896 . . 40 ALA CB . 18676 1 189 . 1 1 40 40 ALA N N 15 120.4385 0.20 . 1 . 11875 . . 40 ALA N . 18676 1 190 . 1 1 41 41 ARG H H 1 8.0169 0.01 . 1 . 11958 . . 41 ARG HN . 18676 1 191 . 1 1 41 41 ARG HA H 1 4.1296 0.01 . 1 . . . . 41 ARG HA . 18676 1 192 . 1 1 41 41 ARG CA C 13 57.6082 0.10 . 1 . 21130 . . 41 ARG CA . 18676 1 193 . 1 1 41 41 ARG CB C 13 30.2530 0.10 . 1 . 21131 . . 41 ARG CB . 18676 1 194 . 1 1 41 41 ARG N N 15 115.9453 0.20 . 1 . 11959 . . 41 ARG N . 18676 1 195 . 1 1 42 42 LEU H H 1 8.2445 0.01 . 1 . 11880 . . 42 LEU HN . 18676 1 196 . 1 1 42 42 LEU HA H 1 4.3032 0.01 . 1 . . . . 42 LEU HA . 18676 1 197 . 1 1 42 42 LEU CA C 13 55.9108 0.10 . 1 . 19124 . . 42 LEU CA . 18676 1 198 . 1 1 42 42 LEU CB C 13 42.9000 0.10 . 1 . . . . 42 LEU CB . 18676 1 199 . 1 1 42 42 LEU N N 15 118.6224 0.20 . 1 . 11881 . . 42 LEU N . 18676 1 200 . 1 1 43 43 GLY H H 1 8.0377 0.01 . 1 . 12084 . . 43 GLY HN . 18676 1 201 . 1 1 43 43 GLY HA2 H 1 3.9442 0.01 . 2 . . . . 43 GLY HA2 . 18676 1 202 . 1 1 43 43 GLY HA3 H 1 3.9442 0.01 . 2 . . . . 43 GLY HA3 . 18676 1 203 . 1 1 43 43 GLY CA C 13 45.1249 0.10 . 1 . 21129 . . 43 GLY CA . 18676 1 204 . 1 1 43 43 GLY N N 15 107.1646 0.20 . 1 . 12085 . . 43 GLY N . 18676 1 205 . 1 1 44 44 ALA H H 1 8.0938 0.01 . 1 . 11736 . . 44 ALA HN . 18676 1 206 . 1 1 44 44 ALA HA H 1 4.3762 0.01 . 1 . . . . 44 ALA HA . 18676 1 207 . 1 1 44 44 ALA CA C 13 51.7321 0.10 . 1 . 29283 . . 44 ALA CA . 18676 1 208 . 1 1 44 44 ALA CB C 13 18.3383 0.10 . 1 . 32710 . . 44 ALA CB . 18676 1 209 . 1 1 44 44 ALA N N 15 122.5115 0.20 . 1 . 11737 . . 44 ALA N . 18676 1 210 . 1 1 45 45 PRO C C 13 173.2112 0.10 . 1 . 13385 . . 45 PRO C . 18676 1 211 . 1 1 45 45 PRO CA C 13 63.3911 0.10 . 1 . 11267 . . 45 PRO CA . 18676 1 212 . 1 1 45 45 PRO CB C 13 31.6432 0.10 . 1 . 11372 . . 45 PRO CB . 18676 1 213 . 1 1 46 46 ALA H H 1 8.0393 0.01 . 1 . 11823 . . 46 ALA HN . 18676 1 214 . 1 1 46 46 ALA HA H 1 4.4094 0.01 . 1 . . . . 46 ALA HA . 18676 1 215 . 1 1 46 46 ALA CA C 13 52.2547 0.10 . 1 . 11825 . . 46 ALA CA . 18676 1 216 . 1 1 46 46 ALA CB C 13 19.4748 0.10 . 1 . 12329 . . 46 ALA CB . 18676 1 217 . 1 1 46 46 ALA N N 15 121.3280 0.20 . 1 . 11824 . . 46 ALA N . 18676 1 218 . 1 1 47 47 VAL H H 1 7.8457 0.01 . 1 . 11850 . . 47 VAL HN . 18676 1 219 . 1 1 47 47 VAL HA H 1 4.2926 0.01 . 1 . . . . 47 VAL HA . 18676 1 220 . 1 1 47 47 VAL CA C 13 60.8157 0.10 . 1 . 12269 . . 47 VAL CA . 18676 1 221 . 1 1 47 47 VAL CB C 13 32.2548 0.10 . 1 . 12317 . . 47 VAL CB . 18676 1 222 . 1 1 47 47 VAL N N 15 118.7746 0.20 . 1 . 11851 . . 47 VAL N . 18676 1 223 . 1 1 48 48 PRO C C 13 173.8664 0.10 . 1 . 13373 . . 48 PRO C . 18676 1 224 . 1 1 48 48 PRO CA C 13 63.9976 0.10 . 1 . 11264 . . 48 PRO CA . 18676 1 225 . 1 1 48 48 PRO CB C 13 31.7454 0.10 . 1 . 15815 . . 48 PRO CB . 18676 1 226 . 1 1 49 49 ALA H H 1 8.0836 0.01 . 1 . 12441 . . 49 ALA HN . 18676 1 227 . 1 1 49 49 ALA HA H 1 4.3269 0.01 . 1 . . . . 49 ALA HA . 18676 1 228 . 1 1 49 49 ALA CA C 13 52.9865 0.10 . 1 . 17361 . . 49 ALA CA . 18676 1 229 . 1 1 49 49 ALA CB C 13 18.9244 0.10 . 1 . 12452 . . 49 ALA CB . 18676 1 230 . 1 1 49 49 ALA N N 15 121.6955 0.20 . 1 . 12442 . . 49 ALA N . 18676 1 231 . 1 1 50 50 TRP H H 1 8.1214 0.01 . 1 . 12447 . . 50 TRP HN . 18676 1 232 . 1 1 50 50 TRP HA H 1 4.6068 0.01 . 1 . . . . 50 TRP HA . 18676 1 233 . 1 1 50 50 TRP CA C 13 58.1009 0.10 . 1 . 12449 . . 50 TRP CA . 18676 1 234 . 1 1 50 50 TRP CB C 13 29.6639 0.10 . 1 . 12455 . . 50 TRP CB . 18676 1 235 . 1 1 50 50 TRP N N 15 120.2982 0.20 . 1 . 12448 . . 50 TRP N . 18676 1 236 . 1 1 51 51 SER H H 1 8.1093 0.01 . 1 . 11976 . . 51 SER HN . 18676 1 237 . 1 1 51 51 SER HA H 1 4.5860 0.01 . 1 . . . . 51 SER HA . 18676 1 238 . 1 1 51 51 SER CA C 13 59.7505 0.10 . 1 . 12497 . . 51 SER CA . 18676 1 239 . 1 1 51 51 SER CB C 13 63.5890 0.10 . 1 . 12665 . . 51 SER CB . 18676 1 240 . 1 1 51 51 SER N N 15 115.2955 0.20 . 1 . 11977 . . 51 SER N . 18676 1 241 . 1 1 52 52 ALA H H 1 7.9203 0.01 . 1 . 13293 . . 52 ALA HN . 18676 1 242 . 1 1 52 52 ALA HA H 1 4.2683 0.01 . 1 . . . . 52 ALA HA . 18676 1 243 . 1 1 52 52 ALA CA C 13 53.1549 0.10 . 1 . 11807 . . 52 ALA CA . 18676 1 244 . 1 1 52 52 ALA CB C 13 19.0250 0.10 . 1 . 19724 . . 52 ALA CB . 18676 1 245 . 1 1 52 52 ALA N N 15 125.2975 0.20 . 1 . 13294 . . 52 ALA N . 18676 1 246 . 1 1 53 53 ALA H H 1 7.9727 0.01 . 1 . 11808 . . 53 ALA HN . 18676 1 247 . 1 1 53 53 ALA HA H 1 4.2683 0.01 . 1 . . . . 53 ALA HA . 18676 1 248 . 1 1 53 53 ALA CA C 13 53.2873 0.10 . 1 . 12296 . . 53 ALA CA . 18676 1 249 . 1 1 53 53 ALA CB C 13 18.9431 0.10 . 1 . 12335 . . 53 ALA CB . 18676 1 250 . 1 1 53 53 ALA N N 15 121.7364 0.20 . 1 . 11809 . . 53 ALA N . 18676 1 251 . 1 1 54 54 GLN H H 1 8.0474 0.01 . 1 . 11478 . . 54 GLN HN . 18676 1 252 . 1 1 54 54 GLN HA H 1 4.1579 0.01 . 1 . . . . 54 GLN HA . 18676 1 253 . 1 1 54 54 GLN CA C 13 57.3494 0.10 . 1 . 12830 . . 54 GLN CA . 18676 1 254 . 1 1 54 54 GLN CB C 13 29.1969 0.10 . 1 . 12323 . . 54 GLN CB . 18676 1 255 . 1 1 54 54 GLN N N 15 117.9031 0.20 . 1 . 11479 . . 54 GLN N . 18676 1 256 . 1 1 55 55 GLY H H 1 8.1464 0.01 . 1 . 12384 . . 55 GLY HN . 18676 1 257 . 1 1 55 55 GLY HA2 H 1 3.9231 0.01 . 2 . . . . 55 GLY HA2 . 18676 1 258 . 1 1 55 55 GLY HA3 H 1 4.1054 0.01 . 2 . . . . 55 GLY HA3 . 18676 1 259 . 1 1 55 55 GLY CA C 13 45.9745 0.10 . 1 . 12377 . . 55 GLY CA . 18676 1 260 . 1 1 55 55 GLY N N 15 108.4042 0.20 . 1 . 12385 . . 55 GLY N . 18676 1 261 . 1 1 56 56 ASP H H 1 8.0856 0.01 . 1 . 11838 . . 56 ASP HN . 18676 1 262 . 1 1 56 56 ASP HA H 1 4.6070 0.01 . 1 . . . . 56 ASP HA . 18676 1 263 . 1 1 56 56 ASP CA C 13 54.9115 0.10 . 1 . 33329 . . 56 ASP CA . 18676 1 264 . 1 1 56 56 ASP CB C 13 40.3164 0.10 . 1 . 33350 . . 56 ASP CB . 18676 1 265 . 1 1 56 56 ASP N N 15 121.2880 0.20 . 1 . 11839 . . 56 ASP N . 18676 1 266 . 1 1 57 57 VAL H H 1 8.0246 0.01 . 1 . 33327 . . 57 VAL HN . 18676 1 267 . 1 1 57 57 VAL HA H 1 3.9337 0.01 . 1 . . . . 57 VAL HA . 18676 1 268 . 1 1 57 57 VAL CA C 13 64.2863 0.10 . 1 . 12716 . . 57 VAL CA . 18676 1 269 . 1 1 57 57 VAL CB C 13 31.8674 0.10 . 1 . 11234 . . 57 VAL CB . 18676 1 270 . 1 1 57 57 VAL N N 15 119.8576 0.20 . 1 . 33328 . . 57 VAL N . 18676 1 271 . 1 1 58 58 ALA H H 1 8.1672 0.01 . 1 . 11652 . . 58 ALA HN . 18676 1 272 . 1 1 58 58 ALA HA H 1 4.2102 0.01 . 1 . . . . 58 ALA HA . 18676 1 273 . 1 1 58 58 ALA CA C 13 53.7964 0.10 . 1 . 11315 . . 58 ALA CA . 18676 1 274 . 1 1 58 58 ALA CB C 13 18.6015 0.10 . 1 . 12170 . . 58 ALA CB . 18676 1 275 . 1 1 58 58 ALA N N 15 124.7971 0.20 . 1 . 11653 . . 58 ALA N . 18676 1 276 . 1 1 59 59 ALA H H 1 7.8825 0.01 . 1 . 11769 . . 59 ALA HN . 18676 1 277 . 1 1 59 59 ALA HA H 1 4.2287 0.01 . 1 . . . . 59 ALA HA . 18676 1 278 . 1 1 59 59 ALA CA C 13 53.2103 0.10 . 1 . 12917 . . 59 ALA CA . 18676 1 279 . 1 1 59 59 ALA CB C 13 18.7704 0.10 . 1 . 11516 . . 59 ALA CB . 18676 1 280 . 1 1 59 59 ALA N N 15 121.2126 0.20 . 1 . 11770 . . 59 ALA N . 18676 1 281 . 1 1 60 60 LEU H H 1 7.7624 0.01 . 1 . 11943 . . 60 LEU HN . 18676 1 282 . 1 1 60 60 LEU HA H 1 4.5693 0.01 . 1 . . . . 60 LEU HA . 18676 1 283 . 1 1 60 60 LEU CA C 13 55.8447 0.10 . 1 . 19197 . . 60 LEU CA . 18676 1 284 . 1 1 60 60 LEU CB C 13 42.5131 0.10 . 1 . 19729 . . 60 LEU CB . 18676 1 285 . 1 1 60 60 LEU N N 15 118.4058 0.20 . 1 . 11944 . . 60 LEU N . 18676 1 286 . 1 1 61 61 GLY H H 1 8.0042 0.01 . 1 . 12081 . . 61 GLY HN . 18676 1 287 . 1 1 61 61 GLY HA2 H 1 3.9262 0.01 . 2 . . . . 61 GLY HA2 . 18676 1 288 . 1 1 61 61 GLY HA3 H 1 3.9262 0.01 . 2 . . . . 61 GLY HA3 . 18676 1 289 . 1 1 61 61 GLY CA C 13 46.0109 0.10 . 1 . 11846 . . 61 GLY CA . 18676 1 290 . 1 1 61 61 GLY N N 15 106.5885 0.20 . 1 . 12082 . . 61 GLY N . 18676 1 291 . 1 1 62 62 LEU H H 1 7.8817 0.01 . 1 . 11844 . . 62 LEU HN . 18676 1 292 . 1 1 62 62 LEU HA H 1 4.2913 0.01 . 1 . . . . 62 LEU HA . 18676 1 293 . 1 1 62 62 LEU CA C 13 55.5546 0.10 . 1 . 12890 . . 62 LEU CA . 18676 1 294 . 1 1 62 62 LEU CB C 13 42.3677 0.10 . 1 . 16271 . . 62 LEU CB . 18676 1 295 . 1 1 62 62 LEU N N 15 120.5288 0.20 . 1 . 11845 . . 62 LEU N . 18676 1 296 . 1 1 63 63 SER H H 1 8.0439 0.01 . 1 . 12000 . . 63 SER HN . 18676 1 297 . 1 1 63 63 SER HA H 1 4.2913 0.01 . 1 . . . . 63 SER HA . 18676 1 298 . 1 1 63 63 SER CA C 13 58.6405 0.10 . 1 . 11999 . . 63 SER CA . 18676 1 299 . 1 1 63 63 SER CB C 13 64.0066 0.10 . 1 . 11159 . . 63 SER CB . 18676 1 300 . 1 1 63 63 SER N N 15 114.9426 0.20 . 1 . 12001 . . 63 SER N . 18676 1 301 . 1 1 64 64 ALA H H 1 8.1016 0.01 . 1 . 11229 . . 64 ALA HN . 18676 1 302 . 1 1 64 64 ALA HA H 1 4.3601 0.01 . 1 . . . . 64 ALA HA . 18676 1 303 . 1 1 64 64 ALA CA C 13 52.5089 0.10 . 1 . 24840 . . 64 ALA CA . 18676 1 304 . 1 1 64 64 ALA CB C 13 19.5867 0.10 . 1 . 20112 . . 64 ALA CB . 18676 1 305 . 1 1 64 64 ALA N N 15 125.3670 0.20 . 1 . 11230 . . 64 ALA N . 18676 1 306 . 1 1 65 65 VAL H H 1 7.8378 0.01 . 1 . 11343 . . 65 VAL HN . 18676 1 307 . 1 1 65 65 VAL HA H 1 4.3329 0.01 . 1 . . . . 65 VAL HA . 18676 1 308 . 1 1 65 65 VAL CA C 13 59.8491 0.10 . 1 . 23969 . . 65 VAL CA . 18676 1 309 . 1 1 65 65 VAL CB C 13 32.6974 0.10 . 1 . 24011 . . 65 VAL CB . 18676 1 310 . 1 1 65 65 VAL N N 15 120.1284 0.20 . 1 . 11344 . . 65 VAL N . 18676 1 311 . 1 1 67 67 PRO C C 13 174.4431 0.10 . 1 . 13496 . . 67 PRO C . 18676 1 312 . 1 1 67 67 PRO CA C 13 63.3539 0.10 . 1 . 11987 . . 67 PRO CA . 18676 1 313 . 1 1 67 67 PRO CB C 13 31.8600 0.10 . 1 . 11540 . . 67 PRO CB . 18676 1 314 . 1 1 68 68 THR H H 1 7.9432 0.01 . 1 . 11991 . . 68 THR HN . 18676 1 315 . 1 1 68 68 THR HA H 1 4.5452 0.01 . 1 . . . . 68 THR HA . 18676 1 316 . 1 1 68 68 THR CA C 13 62.0247 0.10 . 1 . 11171 . . 68 THR CA . 18676 1 317 . 1 1 68 68 THR CB C 13 69.7312 0.10 . 1 . 11168 . . 68 THR CB . 18676 1 318 . 1 1 68 68 THR N N 15 113.5959 0.20 . 1 . 11992 . . 68 THR N . 18676 1 319 . 1 1 69 69 ARG H H 1 8.1780 0.01 . 1 . 11703 . . 69 ARG HN . 18676 1 320 . 1 1 69 69 ARG HA H 1 4.3065 0.01 . 1 . . . . 69 ARG HA . 18676 1 321 . 1 1 69 69 ARG CA C 13 55.8647 0.10 . 1 . 11204 . . 69 ARG CA . 18676 1 322 . 1 1 69 69 ARG CB C 13 30.9736 0.10 . 1 . 12242 . . 69 ARG CB . 18676 1 323 . 1 1 69 69 ARG N N 15 123.4360 0.20 . 1 . 11704 . . 69 ARG N . 18676 1 324 . 1 1 70 70 VAL H H 1 8.0083 0.01 . 1 . 11727 . . 70 VAL HN . 18676 1 325 . 1 1 70 70 VAL HA H 1 4.4298 0.01 . 1 . . . . 70 VAL HA . 18676 1 326 . 1 1 70 70 VAL CA C 13 59.9931 0.10 . 1 . 12599 . . 70 VAL CA . 18676 1 327 . 1 1 70 70 VAL CB C 13 32.4043 0.10 . 1 . 12605 . . 70 VAL CB . 18676 1 328 . 1 1 70 70 VAL N N 15 122.5207 0.20 . 1 . 11728 . . 70 VAL N . 18676 1 329 . 1 1 71 71 PRO C C 13 175.0000 0.10 . 1 . . . . 71 PRO C . 18676 1 330 . 1 1 71 71 PRO CA C 13 63.5500 0.10 . 1 . . . . 71 PRO CA . 18676 1 331 . 1 1 71 71 PRO CB C 13 31.9000 0.10 . 1 . . . . 71 PRO CB . 18676 1 332 . 1 1 72 72 GLY H H 1 8.4452 0.01 . 1 . . . . 72 GLY HN . 18676 1 333 . 1 1 72 72 GLY CA C 13 45.4000 0.10 . 1 . . . . 72 GLY CA . 18676 1 334 . 1 1 72 72 GLY N N 15 109.5396 0.20 . 1 . . . . 72 GLY N . 18676 1 335 . 1 1 73 73 PRO HA H 1 4.0480 0.01 . 1 . . . . 73 PRO HA . 18676 1 336 . 1 1 73 73 PRO C C 13 174.2697 0.10 . 1 . 13376 . . 73 PRO C . 18676 1 337 . 1 1 73 73 PRO CA C 13 63.6019 0.10 . 1 . 15991 . . 73 PRO CA . 18676 1 338 . 1 1 73 73 PRO CB C 13 32.0580 0.10 . 1 . 16077 . . 73 PRO CB . 18676 1 339 . 1 1 74 74 LEU H H 1 8.1541 0.01 . 1 . 11841 . . 74 LEU HN . 18676 1 340 . 1 1 74 74 LEU HA H 1 3.9105 0.01 . 1 . . . . 74 LEU HA . 18676 1 341 . 1 1 74 74 LEU CA C 13 54.8450 0.10 . 1 . 15416 . . 74 LEU CA . 18676 1 342 . 1 1 74 74 LEU CB C 13 42.4260 0.10 . 1 . 12140 . . 74 LEU CB . 18676 1 343 . 1 1 74 74 LEU N N 15 121.2263 0.20 . 1 . 11842 . . 74 LEU N . 18676 1 344 . 1 1 75 75 ALA H H 1 7.9429 0.01 . 1 . 11646 . . 75 ALA HN . 18676 1 345 . 1 1 75 75 ALA HA H 1 4.3449 0.01 . 1 . . . . 75 ALA HA . 18676 1 346 . 1 1 75 75 ALA CA C 13 50.5819 0.10 . 1 . 12137 . . 75 ALA CA . 18676 1 347 . 1 1 75 75 ALA CB C 13 18.3303 0.10 . 1 . 20845 . . 75 ALA CB . 18676 1 348 . 1 1 75 75 ALA N N 15 125.7270 0.20 . 1 . 11647 . . 75 ALA N . 18676 1 349 . 1 1 76 76 PRO HA H 1 4.5260 0.01 . 1 . . . . 76 PRO HA . 18676 1 350 . 1 1 76 76 PRO C C 13 174.3297 0.10 . 1 . 15682 . . 76 PRO C . 18676 1 351 . 1 1 76 76 PRO CA C 13 63.2029 0.10 . 1 . 15664 . . 76 PRO CA . 18676 1 352 . 1 1 76 76 PRO CB C 13 31.9587 0.10 . 1 . 12464 . . 76 PRO CB . 18676 1 353 . 1 1 77 77 ARG H H 1 8.3161 0.01 . 1 . 15662 . . 77 ARG HN . 18676 1 354 . 1 1 77 77 ARG HA H 1 4.5631 0.01 . 1 . . . . 77 ARG HA . 18676 1 355 . 1 1 77 77 ARG CA C 13 56.1550 0.10 . 1 . 11177 . . 77 ARG CA . 18676 1 356 . 1 1 77 77 ARG CB C 13 31.0359 0.10 . 1 . 15676 . . 77 ARG CB . 18676 1 357 . 1 1 77 77 ARG N N 15 121.6054 0.20 . 1 . 15663 . . 77 ARG N . 18676 1 358 . 1 1 78 78 ARG H H 1 8.3494 0.01 . 1 . 11697 . . 78 ARG HN . 18676 1 359 . 1 1 78 78 ARG HA H 1 4.5975 0.01 . 1 . . . . 78 ARG HA . 18676 1 360 . 1 1 78 78 ARG CA C 13 56.1947 0.10 . 1 . 11198 . . 78 ARG CA . 18676 1 361 . 1 1 78 78 ARG CB C 13 30.8055 0.10 . 1 . 12239 . . 78 ARG CB . 18676 1 362 . 1 1 78 78 ARG N N 15 123.6549 0.20 . 1 . 11698 . . 78 ARG N . 18676 1 363 . 1 1 79 79 ARG H H 1 8.2678 0.01 . 1 . 11211 . . 79 ARG HN . 18676 1 364 . 1 1 79 79 ARG HA H 1 4.5938 0.01 . 1 . . . . 79 ARG HA . 18676 1 365 . 1 1 79 79 ARG CA C 13 56.4120 0.10 . 1 . 11621 . . 79 ARG CA . 18676 1 366 . 1 1 79 79 ARG CB C 13 30.9455 0.10 . 1 . 11135 . . 79 ARG CB . 18676 1 367 . 1 1 79 79 ARG N N 15 122.8272 0.20 . 1 . 11212 . . 79 ARG N . 18676 1 368 . 1 1 80 80 ARG H H 1 7.9021 0.01 . 1 . 11616 . . 80 ARG HN . 18676 1 369 . 1 1 80 80 ARG HA H 1 4.3372 0.01 . 1 . . . . 80 ARG HA . 18676 1 370 . 1 1 80 80 ARG CA C 13 57.6977 0.10 . 1 . 11615 . . 80 ARG CA . 18676 1 371 . 1 1 80 80 ARG CB C 13 30.6000 0.10 . 1 . . . . 80 ARG CB . 18676 1 372 . 1 1 80 80 ARG N N 15 127.8710 0.20 . 1 . 11617 . . 80 ARG N . 18676 1 stop_ save_