data_4524 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4524 _Entry.Title ; Solution Structure of a Type-I Dockerin Domain, a Novel Prokaryotic, Extracellular Calcium-Binding Domain ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 1999-11-01 _Entry.Accession_date 1999-12-06 _Entry.Last_release_date 2002-03-29 _Entry.Original_release_date 2002-03-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 B. Lytle . L. . 4524 2 B. Volkman . F. . 4524 3 W. Westler . M. . 4524 4 M. Heckman . P. . 4524 5 J. Wu . H.D. . 4524 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4524 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 441 4524 '15N chemical shifts' 69 4524 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 . . 2002-03-29 1999-11-01 original author . 4524 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4524 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11273698 _Citation.Full_citation . _Citation.Title ; Solution Structure of a Type I Dockerin Domain, a Novel Prokaryotic, Extracellular Calcium-binding Domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 307 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 745 _Citation.Page_last 753 _Citation.Year 2001 _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 B. Lytle . L. . 4524 1 2 B. Volkman . F. . 4524 1 3 W. Westler . M. . 4524 1 4 M. Heckman . P. . 4524 1 5 J. Wu . H.D. . 4524 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'cellulose degradation' 4524 1 cellulosome 4524 1 calcium-binding 4524 1 stop_ save_ save_ref-1 _Citation.Sf_category citations _Citation.Sf_framecode ref-1 _Citation.Entry_ID 4524 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 98035057 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ save_ref-2 _Citation.Sf_category citations _Citation.Sf_framecode ref-2 _Citation.Entry_ID 4524 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 96088118 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ save_ref-3 _Citation.Sf_category citations _Citation.Sf_framecode ref-3 _Citation.Entry_ID 4524 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation 'Bartels, C., Xia, T., Billeter, M., Guentert, P. and Wuethrich, K. J. Biomol. NMR 6, 1-10 (1995).' _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ ############################################# # Molecular system (assembly) description # ############################################# save_CelS_DS _Assembly.Sf_category assembly _Assembly.Sf_framecode CelS_DS _Assembly.Entry_ID 4524 _Assembly.ID 1 _Assembly.Name 'Endoglucanase SS dockerin domain' _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 3.2.1.4 _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 4524 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 'Dockerin domain' 1 $Ct_Doc . . . native . . . . . 4524 1 2 'Ca 2+' 2 $CA . . . native . . . . . 4524 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Endoglucanase SS dockerin domain' system 4524 1 Ct_Doc abbreviation 4524 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Domain is responsible for docking the glycosidic subunits (in this case CelS) to the cohesin domains of CipA from Clostridium thermocellum, thus assembling them into the multiprotein complex (cellulosome)' 4524 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Ct_Doc _Entity.Sf_category entity _Entity.Sf_framecode Ct_Doc _Entity.Entry_ID 4524 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'DOCKERIN DOMAIN' _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 ; MSTKLYGDVNDDGKVNSTDA VALKRYVLRSGISINTDNAD LNEDGRVNSTDLGILKRYIL KEIDTLPYKNG ; _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 71 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'N-terminal Met and C-terminal G introduced by cloning' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 25158 . entity_1 . . . . . 97.18 69 100.00 100.00 1.31e-38 . . . . 4524 1 2 no PDB 1DAQ . "Solution Structure Of The Type I Dockerin Domain From The Clostridium Thermocellum Cellulosome (Minimized Average Structure)" . . . . . 98.59 71 100.00 100.00 2.42e-39 . . . . 4524 1 3 no PDB 1DAV . "Solution Structure Of The Type I Dockerin Domain From The Clostridium Thermocellum Cellulosome (20 Structures)" . . . . . 98.59 71 100.00 100.00 2.42e-39 . . . . 4524 1 4 no PDB 2MTE . "Solution Structure Of Doc48s" . . . . . 97.18 69 100.00 100.00 1.31e-38 . . . . 4524 1 5 no EMBL CDG36590 . "Endoglucanase SS [Ruminiclostridium thermocellum BC1]" . . . . . 97.18 744 100.00 100.00 1.05e-36 . . . . 4524 1 6 no GB AAA23226 . "cellulase [Ruminiclostridium thermocellum]" . . . . . 97.18 741 100.00 100.00 1.34e-36 . . . . 4524 1 7 no GB AAB27404 . "cellulase SS, extracellular cellulase complex subunit SS, cellulosome subunit SS, CelS [Ruminiclostridium thermocellum]" . . . . . 94.37 67 100.00 100.00 3.37e-37 . . . . 4524 1 8 no GB ABN53296 . "glycoside hydrolase family 48 [Ruminiclostridium thermocellum ATCC 27405]" . . . . . 97.18 741 100.00 100.00 1.34e-36 . . . . 4524 1 9 no GB ADU75731 . "glycoside hydrolase family 48 [Ruminiclostridium thermocellum DSM 1313]" . . . . . 97.18 744 100.00 100.00 1.05e-36 . . . . 4524 1 10 no GB AGG53971 . "CelS HisX10 [Cloning vector pMC212]" . . . . . 98.59 756 100.00 100.00 8.81e-38 . . . . 4524 1 11 no REF WP_003514183 . "endoglucanase [Ruminiclostridium thermocellum]" . . . . . 97.18 744 100.00 100.00 1.58e-36 . . . . 4524 1 12 no REF WP_003520216 . "endoglucanase [Ruminiclostridium thermocellum]" . . . . . 97.18 744 100.00 100.00 1.05e-36 . . . . 4524 1 13 no REF WP_041734333 . "endoglucanase [Ruminiclostridium thermocellum]" . . . . . 97.18 744 100.00 100.00 1.36e-36 . . . . 4524 1 14 no SP A3DH67 . "RecName: Full=Cellulose 1,4-beta-cellobiosidase (reducing end) CelS; AltName: Full=Cellobiohydrolase CelS; AltName: Full=Cellul" . . . . . 97.18 741 100.00 100.00 1.34e-36 . . . . 4524 1 15 no SP P0C2S5 . "RecName: Full=Cellulose 1,4-beta-cellobiosidase (reducing end) CelS; AltName: Full=Cellobiohydrolase CelS; AltName: Full=Cellul" . . . . . 97.18 741 100.00 100.00 1.34e-36 . . . . 4524 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'DOCKERIN DOMAIN' common 4524 1 Ct_Doc abbreviation 4524 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 4524 1 2 . SER . 4524 1 3 . THR . 4524 1 4 . LYS . 4524 1 5 . LEU . 4524 1 6 . TYR . 4524 1 7 . GLY . 4524 1 8 . ASP . 4524 1 9 . VAL . 4524 1 10 . ASN . 4524 1 11 . ASP . 4524 1 12 . ASP . 4524 1 13 . GLY . 4524 1 14 . LYS . 4524 1 15 . VAL . 4524 1 16 . ASN . 4524 1 17 . SER . 4524 1 18 . THR . 4524 1 19 . ASP . 4524 1 20 . ALA . 4524 1 21 . VAL . 4524 1 22 . ALA . 4524 1 23 . LEU . 4524 1 24 . LYS . 4524 1 25 . ARG . 4524 1 26 . TYR . 4524 1 27 . VAL . 4524 1 28 . LEU . 4524 1 29 . ARG . 4524 1 30 . SER . 4524 1 31 . GLY . 4524 1 32 . ILE . 4524 1 33 . SER . 4524 1 34 . ILE . 4524 1 35 . ASN . 4524 1 36 . THR . 4524 1 37 . ASP . 4524 1 38 . ASN . 4524 1 39 . ALA . 4524 1 40 . ASP . 4524 1 41 . LEU . 4524 1 42 . ASN . 4524 1 43 . GLU . 4524 1 44 . ASP . 4524 1 45 . GLY . 4524 1 46 . ARG . 4524 1 47 . VAL . 4524 1 48 . ASN . 4524 1 49 . SER . 4524 1 50 . THR . 4524 1 51 . ASP . 4524 1 52 . LEU . 4524 1 53 . GLY . 4524 1 54 . ILE . 4524 1 55 . LEU . 4524 1 56 . LYS . 4524 1 57 . ARG . 4524 1 58 . TYR . 4524 1 59 . ILE . 4524 1 60 . LEU . 4524 1 61 . LYS . 4524 1 62 . GLU . 4524 1 63 . ILE . 4524 1 64 . ASP . 4524 1 65 . THR . 4524 1 66 . LEU . 4524 1 67 . PRO . 4524 1 68 . TYR . 4524 1 69 . LYS . 4524 1 70 . ASN . 4524 1 71 . GLY . 4524 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 4524 1 . SER 2 2 4524 1 . THR 3 3 4524 1 . LYS 4 4 4524 1 . LEU 5 5 4524 1 . TYR 6 6 4524 1 . GLY 7 7 4524 1 . ASP 8 8 4524 1 . VAL 9 9 4524 1 . ASN 10 10 4524 1 . ASP 11 11 4524 1 . ASP 12 12 4524 1 . GLY 13 13 4524 1 . LYS 14 14 4524 1 . VAL 15 15 4524 1 . ASN 16 16 4524 1 . SER 17 17 4524 1 . THR 18 18 4524 1 . ASP 19 19 4524 1 . ALA 20 20 4524 1 . VAL 21 21 4524 1 . ALA 22 22 4524 1 . LEU 23 23 4524 1 . LYS 24 24 4524 1 . ARG 25 25 4524 1 . TYR 26 26 4524 1 . VAL 27 27 4524 1 . LEU 28 28 4524 1 . ARG 29 29 4524 1 . SER 30 30 4524 1 . GLY 31 31 4524 1 . ILE 32 32 4524 1 . SER 33 33 4524 1 . ILE 34 34 4524 1 . ASN 35 35 4524 1 . THR 36 36 4524 1 . ASP 37 37 4524 1 . ASN 38 38 4524 1 . ALA 39 39 4524 1 . ASP 40 40 4524 1 . LEU 41 41 4524 1 . ASN 42 42 4524 1 . GLU 43 43 4524 1 . ASP 44 44 4524 1 . GLY 45 45 4524 1 . ARG 46 46 4524 1 . VAL 47 47 4524 1 . ASN 48 48 4524 1 . SER 49 49 4524 1 . THR 50 50 4524 1 . ASP 51 51 4524 1 . LEU 52 52 4524 1 . GLY 53 53 4524 1 . ILE 54 54 4524 1 . LEU 55 55 4524 1 . LYS 56 56 4524 1 . ARG 57 57 4524 1 . TYR 58 58 4524 1 . ILE 59 59 4524 1 . LEU 60 60 4524 1 . LYS 61 61 4524 1 . GLU 62 62 4524 1 . ILE 63 63 4524 1 . ASP 64 64 4524 1 . THR 65 65 4524 1 . LEU 66 66 4524 1 . PRO 67 67 4524 1 . TYR 68 68 4524 1 . LYS 69 69 4524 1 . ASN 70 70 4524 1 . GLY 71 71 4524 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 4524 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . CA . 4524 2 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 4524 _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 $Ct_Doc . 1515 organism . 'Clostridium thermocellum' 'Clostridium thermocellum' . . Bacteria . Clostridium thermocellum . . . . . . . . . . . . . . . . . . . . . 4524 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 4524 _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 $Ct_Doc . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . . . . . . . PCYB2 . . . . . . 4524 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 4524 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jul 15 11:29:19 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Ca+2] SMILES ACDLabs 10.04 4524 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 4524 CA [Ca++] SMILES CACTVS 3.341 4524 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4524 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 4524 CA InChI=1S/Ca/q+2 InChI InChI 1.03 4524 CA BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 4524 CA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID calcium 'SYSTEMATIC NAME' ACDLabs 10.04 4524 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4524 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA . CA . . CA . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 4524 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4524 _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 'DOCKERIN DOMAIN' . . . 1 $Ct_Doc . . 0.8 . . mM . . . . 4524 1 2 'potassium chloride' . . . . . . . 100 . . mM . . . . 4524 1 3 'calcium chloride' . . . . . . . 20 . . mM . . . . 4524 1 4 D2O . . . . . . . 10 . . % . . . . 4524 1 5 H2O . . . . . . . 90 . . % . . . . 4524 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4524 _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 'DOCKERIN DOMAIN' [U-15N] . . 1 $Ct_Doc . . 1.0 . . mM . . . . 4524 2 2 'potassium chloride' . . . . . . . 100 . . mM . . . . 4524 2 3 'calcium chloride' . . . . . . . 20 . . mM . . . . 4524 2 4 D2O . . . . . . . 10 . . % . . . . 4524 2 5 H2O . . . . . . . 90 . . % . . . . 4524 2 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 4524 _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 6.0 0.5 n/a 4524 1 temperature 328 1 K 4524 1 'ionic strength' 100 . mM 4524 1 pressure 1 . atm 4524 1 stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 4524 _Software.ID 1 _Software.Name DYANA _Software.Version 1.5 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Structure solution' 4524 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref-1 4524 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 4524 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'NOE assignment' 4524 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $ref-3 4524 2 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4524 _Software.ID 3 _Software.Name FELIX _Software.Version 95.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing 4524 3 stop_ save_ save_NMRPIPE _Software.Sf_category software _Software.Sf_framecode NMRPIPE _Software.Entry_ID 4524 _Software.ID 4 _Software.Name NMRPIPE _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing 4524 4 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $ref-2 4524 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer1 _NMR_spectrometer.Entry_ID 4524 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer2 _NMR_spectrometer.Entry_ID 4524 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer3 _NMR_spectrometer.Entry_ID 4524 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4524 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer1 Bruker DMX . 500 . . . 4524 1 2 NMR_spectrometer2 Bruker DMX . 600 . . . 4524 1 3 NMR_spectrometer3 Bruker DMX . 750 . . . 4524 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 4524 _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' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4524 1 2 '2D NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4524 1 3 '3D 15N separated TOCSY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4524 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4524 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 15N-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4524 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4524 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4524 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D 15N separated TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_ref_1 _Chem_shift_reference.Entry_ID 4524 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 4524 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4524 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 4524 _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_ref_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D 15N-separated NOESY' 1 $sample_1 . 4524 1 2 '2D NOESY' 1 $sample_1 . 4524 1 3 '3D 15N separated TOCSY' 1 $sample_1 . 4524 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 4 4 LYS N N 15 124.3 .2 . 1 . . . . . . . . 4524 1 2 . 1 1 4 4 LYS H H 1 8.01 0.02 . 1 . . . . . . . . 4524 1 3 . 1 1 4 4 LYS HA H 1 4.08 0.02 . 1 . . . . . . . . 4524 1 4 . 1 1 5 5 LEU N N 15 126.9 .2 . 1 . . . . . . . . 4524 1 5 . 1 1 5 5 LEU H H 1 7.59 0.02 . 1 . . . . . . . . 4524 1 6 . 1 1 5 5 LEU HA H 1 4.43 0.02 . 1 . . . . . . . . 4524 1 7 . 1 1 5 5 LEU HB2 H 1 1.75 0.02 . 1 . . . . . . . . 4524 1 8 . 1 1 5 5 LEU HB3 H 1 1.75 0.02 . 1 . . . . . . . . 4524 1 9 . 1 1 5 5 LEU HG H 1 1.20 0.02 . 1 . . . . . . . . 4524 1 10 . 1 1 5 5 LEU HD11 H 1 0.69 0.02 . 2 . . . . . . . . 4524 1 11 . 1 1 5 5 LEU HD12 H 1 0.69 0.02 . 2 . . . . . . . . 4524 1 12 . 1 1 5 5 LEU HD13 H 1 0.69 0.02 . 2 . . . . . . . . 4524 1 13 . 1 1 5 5 LEU HD21 H 1 0.84 0.02 . 2 . . . . . . . . 4524 1 14 . 1 1 5 5 LEU HD22 H 1 0.84 0.02 . 2 . . . . . . . . 4524 1 15 . 1 1 5 5 LEU HD23 H 1 0.84 0.02 . 2 . . . . . . . . 4524 1 16 . 1 1 6 6 TYR N N 15 122.4 .2 . 1 . . . . . . . . 4524 1 17 . 1 1 6 6 TYR H H 1 7.53 0.02 . 1 . . . . . . . . 4524 1 18 . 1 1 6 6 TYR HA H 1 3.61 0.02 . 1 . . . . . . . . 4524 1 19 . 1 1 6 6 TYR HB2 H 1 2.44 0.02 . 1 . . . . . . . . 4524 1 20 . 1 1 6 6 TYR HB3 H 1 2.44 0.02 . 1 . . . . . . . . 4524 1 21 . 1 1 6 6 TYR HD1 H 1 6.98 0.02 . 1 . . . . . . . . 4524 1 22 . 1 1 6 6 TYR HD2 H 1 6.98 0.02 . 1 . . . . . . . . 4524 1 23 . 1 1 6 6 TYR HE1 H 1 6.91 0.02 . 1 . . . . . . . . 4524 1 24 . 1 1 6 6 TYR HE2 H 1 6.91 0.02 . 1 . . . . . . . . 4524 1 25 . 1 1 7 7 GLY N N 15 108.4 .2 . 1 . . . . . . . . 4524 1 26 . 1 1 7 7 GLY H H 1 8.76 0.02 . 1 . . . . . . . . 4524 1 27 . 1 1 7 7 GLY HA2 H 1 4.18 0.02 . 2 . . . . . . . . 4524 1 28 . 1 1 7 7 GLY HA3 H 1 3.14 0.02 . 2 . . . . . . . . 4524 1 29 . 1 1 8 8 ASP N N 15 117.9 .2 . 1 . . . . . . . . 4524 1 30 . 1 1 8 8 ASP H H 1 7.86 0.02 . 1 . . . . . . . . 4524 1 31 . 1 1 8 8 ASP HA H 1 4.96 0.02 . 1 . . . . . . . . 4524 1 32 . 1 1 8 8 ASP HB2 H 1 2.96 0.02 . 2 . . . . . . . . 4524 1 33 . 1 1 8 8 ASP HB3 H 1 1.99 0.02 . 2 . . . . . . . . 4524 1 34 . 1 1 9 9 VAL N N 15 120.4 .2 . 1 . . . . . . . . 4524 1 35 . 1 1 9 9 VAL H H 1 8.14 0.02 . 1 . . . . . . . . 4524 1 36 . 1 1 9 9 VAL HA H 1 3.94 0.02 . 1 . . . . . . . . 4524 1 37 . 1 1 9 9 VAL HB H 1 2.22 0.02 . 1 . . . . . . . . 4524 1 38 . 1 1 9 9 VAL HG11 H 1 1.02 0.02 . 2 . . . . . . . . 4524 1 39 . 1 1 9 9 VAL HG12 H 1 1.02 0.02 . 2 . . . . . . . . 4524 1 40 . 1 1 9 9 VAL HG13 H 1 1.02 0.02 . 2 . . . . . . . . 4524 1 41 . 1 1 9 9 VAL HG21 H 1 0.76 0.02 . 2 . . . . . . . . 4524 1 42 . 1 1 9 9 VAL HG22 H 1 0.76 0.02 . 2 . . . . . . . . 4524 1 43 . 1 1 9 9 VAL HG23 H 1 0.76 0.02 . 2 . . . . . . . . 4524 1 44 . 1 1 10 10 ASN N N 15 115.5 .2 . 1 . . . . . . . . 4524 1 45 . 1 1 10 10 ASN H H 1 8.00 0.02 . 1 . . . . . . . . 4524 1 46 . 1 1 10 10 ASN HA H 1 4.93 0.02 . 1 . . . . . . . . 4524 1 47 . 1 1 10 10 ASN HB2 H 1 3.33 0.02 . 2 . . . . . . . . 4524 1 48 . 1 1 10 10 ASN HB3 H 1 2.21 0.02 . 2 . . . . . . . . 4524 1 49 . 1 1 10 10 ASN ND2 N 15 111.5 .2 . 1 . . . . . . . . 4524 1 50 . 1 1 10 10 ASN HD21 H 1 7.87 0.02 . 2 . . . . . . . . 4524 1 51 . 1 1 10 10 ASN HD22 H 1 6.56 0.02 . 2 . . . . . . . . 4524 1 52 . 1 1 11 11 ASP N N 15 116.1 .2 . 1 . . . . . . . . 4524 1 53 . 1 1 11 11 ASP H H 1 7.33 0.02 . 1 . . . . . . . . 4524 1 54 . 1 1 11 11 ASP HA H 1 4.41 0.02 . 1 . . . . . . . . 4524 1 55 . 1 1 11 11 ASP HB2 H 1 3.06 0.02 . 2 . . . . . . . . 4524 1 56 . 1 1 11 11 ASP HB3 H 1 2.36 0.02 . 2 . . . . . . . . 4524 1 57 . 1 1 12 12 ASP N N 15 118.2 .2 . 1 . . . . . . . . 4524 1 58 . 1 1 12 12 ASP H H 1 8.69 0.02 . 1 . . . . . . . . 4524 1 59 . 1 1 12 12 ASP HA H 1 4.76 0.02 . 1 . . . . . . . . 4524 1 60 . 1 1 12 12 ASP HB2 H 1 3.08 0.02 . 2 . . . . . . . . 4524 1 61 . 1 1 12 12 ASP HB3 H 1 2.32 0.02 . 2 . . . . . . . . 4524 1 62 . 1 1 13 13 GLY N N 15 112.3 .2 . 1 . . . . . . . . 4524 1 63 . 1 1 13 13 GLY H H 1 10.19 0.02 . 1 . . . . . . . . 4524 1 64 . 1 1 13 13 GLY HA2 H 1 3.36 0.02 . 2 . . . . . . . . 4524 1 65 . 1 1 13 13 GLY HA3 H 1 4.06 0.02 . 2 . . . . . . . . 4524 1 66 . 1 1 14 14 LYS N N 15 117.7 .2 . 1 . . . . . . . . 4524 1 67 . 1 1 14 14 LYS H H 1 7.78 0.02 . 1 . . . . . . . . 4524 1 68 . 1 1 14 14 LYS HA H 1 4.63 0.02 . 1 . . . . . . . . 4524 1 69 . 1 1 14 14 LYS HB2 H 1 1.62 0.02 . 1 . . . . . . . . 4524 1 70 . 1 1 14 14 LYS HB3 H 1 1.62 0.02 . 1 . . . . . . . . 4524 1 71 . 1 1 14 14 LYS HG2 H 1 1.24 0.02 . 1 . . . . . . . . 4524 1 72 . 1 1 14 14 LYS HG3 H 1 1.24 0.02 . 1 . . . . . . . . 4524 1 73 . 1 1 14 14 LYS HD2 H 1 1.51 0.02 . 1 . . . . . . . . 4524 1 74 . 1 1 14 14 LYS HD3 H 1 1.51 0.02 . 1 . . . . . . . . 4524 1 75 . 1 1 14 14 LYS HE2 H 1 2.91 0.02 . 1 . . . . . . . . 4524 1 76 . 1 1 14 14 LYS HE3 H 1 2.91 0.02 . 1 . . . . . . . . 4524 1 77 . 1 1 15 15 VAL N N 15 126.3 .2 . 1 . . . . . . . . 4524 1 78 . 1 1 15 15 VAL H H 1 8.87 0.02 . 1 . . . . . . . . 4524 1 79 . 1 1 15 15 VAL HA H 1 4.73 0.02 . 1 . . . . . . . . 4524 1 80 . 1 1 15 15 VAL HB H 1 2.11 0.02 . 1 . . . . . . . . 4524 1 81 . 1 1 15 15 VAL HG11 H 1 0.88 0.02 . 2 . . . . . . . . 4524 1 82 . 1 1 15 15 VAL HG12 H 1 0.88 0.02 . 2 . . . . . . . . 4524 1 83 . 1 1 15 15 VAL HG13 H 1 0.88 0.02 . 2 . . . . . . . . 4524 1 84 . 1 1 15 15 VAL HG21 H 1 0.72 0.02 . 2 . . . . . . . . 4524 1 85 . 1 1 15 15 VAL HG22 H 1 0.72 0.02 . 2 . . . . . . . . 4524 1 86 . 1 1 15 15 VAL HG23 H 1 0.72 0.02 . 2 . . . . . . . . 4524 1 87 . 1 1 16 16 ASN N N 15 126.3 .2 . 1 . . . . . . . . 4524 1 88 . 1 1 16 16 ASN H H 1 9.95 0.02 . 1 . . . . . . . . 4524 1 89 . 1 1 16 16 ASN HA H 1 4.78 0.02 . 1 . . . . . . . . 4524 1 90 . 1 1 16 16 ASN HB2 H 1 3.46 0.02 . 2 . . . . . . . . 4524 1 91 . 1 1 16 16 ASN HB3 H 1 3.12 0.02 . 2 . . . . . . . . 4524 1 92 . 1 1 16 16 ASN ND2 N 15 113.3 .2 . 1 . . . . . . . . 4524 1 93 . 1 1 16 16 ASN HD21 H 1 7.71 0.02 . 2 . . . . . . . . 4524 1 94 . 1 1 16 16 ASN HD22 H 1 7.29 0.02 . 2 . . . . . . . . 4524 1 95 . 1 1 17 17 SER N N 15 115.7 .2 . 1 . . . . . . . . 4524 1 96 . 1 1 17 17 SER H H 1 7.52 0.02 . 1 . . . . . . . . 4524 1 97 . 1 1 17 17 SER HB2 H 1 3.71 0.02 . 1 . . . . . . . . 4524 1 98 . 1 1 17 17 SER HB3 H 1 3.71 0.02 . 1 . . . . . . . . 4524 1 99 . 1 1 18 18 THR N N 15 113.1 .2 . 1 . . . . . . . . 4524 1 100 . 1 1 18 18 THR H H 1 7.92 0.02 . 1 . . . . . . . . 4524 1 101 . 1 1 18 18 THR HA H 1 4.26 0.02 . 1 . . . . . . . . 4524 1 102 . 1 1 18 18 THR HB H 1 3.96 0.02 . 1 . . . . . . . . 4524 1 103 . 1 1 18 18 THR HG21 H 1 1.18 0.02 . 1 . . . . . . . . 4524 1 104 . 1 1 18 18 THR HG22 H 1 1.18 0.02 . 1 . . . . . . . . 4524 1 105 . 1 1 18 18 THR HG23 H 1 1.18 0.02 . 1 . . . . . . . . 4524 1 106 . 1 1 19 19 ASP N N 15 120.1 .2 . 1 . . . . . . . . 4524 1 107 . 1 1 19 19 ASP H H 1 7.88 0.02 . 1 . . . . . . . . 4524 1 108 . 1 1 19 19 ASP HA H 1 4.34 0.02 . 1 . . . . . . . . 4524 1 109 . 1 1 19 19 ASP HB2 H 1 3.27 0.02 . 2 . . . . . . . . 4524 1 110 . 1 1 19 19 ASP HB3 H 1 3.06 0.02 . 2 . . . . . . . . 4524 1 111 . 1 1 20 20 ALA N N 15 119.8 .2 . 1 . . . . . . . . 4524 1 112 . 1 1 20 20 ALA H H 1 7.02 0.02 . 1 . . . . . . . . 4524 1 113 . 1 1 20 20 ALA HA H 1 4.02 0.02 . 1 . . . . . . . . 4524 1 114 . 1 1 20 20 ALA HB1 H 1 1.44 0.02 . 1 . . . . . . . . 4524 1 115 . 1 1 20 20 ALA HB2 H 1 1.44 0.02 . 1 . . . . . . . . 4524 1 116 . 1 1 20 20 ALA HB3 H 1 1.44 0.02 . 1 . . . . . . . . 4524 1 117 . 1 1 21 21 VAL N N 15 119.7 .2 . 1 . . . . . . . . 4524 1 118 . 1 1 21 21 VAL H H 1 7.71 0.02 . 1 . . . . . . . . 4524 1 119 . 1 1 21 21 VAL HA H 1 3.59 0.02 . 1 . . . . . . . . 4524 1 120 . 1 1 21 21 VAL HB H 1 2.16 0.02 . 1 . . . . . . . . 4524 1 121 . 1 1 21 21 VAL HG11 H 1 0.96 0.02 . 2 . . . . . . . . 4524 1 122 . 1 1 21 21 VAL HG12 H 1 0.96 0.02 . 2 . . . . . . . . 4524 1 123 . 1 1 21 21 VAL HG13 H 1 0.96 0.02 . 2 . . . . . . . . 4524 1 124 . 1 1 21 21 VAL HG21 H 1 1.09 0.02 . 2 . . . . . . . . 4524 1 125 . 1 1 21 21 VAL HG22 H 1 1.09 0.02 . 2 . . . . . . . . 4524 1 126 . 1 1 21 21 VAL HG23 H 1 1.09 0.02 . 2 . . . . . . . . 4524 1 127 . 1 1 22 22 ALA N N 15 121.7 .2 . 1 . . . . . . . . 4524 1 128 . 1 1 22 22 ALA H H 1 7.82 0.02 . 1 . . . . . . . . 4524 1 129 . 1 1 22 22 ALA HA H 1 4.00 0.02 . 1 . . . . . . . . 4524 1 130 . 1 1 22 22 ALA HB1 H 1 1.37 0.02 . 1 . . . . . . . . 4524 1 131 . 1 1 22 22 ALA HB2 H 1 1.37 0.02 . 1 . . . . . . . . 4524 1 132 . 1 1 22 22 ALA HB3 H 1 1.37 0.02 . 1 . . . . . . . . 4524 1 133 . 1 1 23 23 LEU N N 15 117.4 .2 . 1 . . . . . . . . 4524 1 134 . 1 1 23 23 LEU H H 1 8.43 0.02 . 1 . . . . . . . . 4524 1 135 . 1 1 23 23 LEU HA H 1 4.12 0.02 . 1 . . . . . . . . 4524 1 136 . 1 1 23 23 LEU HB2 H 1 1.98 0.02 . 1 . . . . . . . . 4524 1 137 . 1 1 23 23 LEU HB3 H 1 1.98 0.02 . 1 . . . . . . . . 4524 1 138 . 1 1 23 23 LEU HG H 1 1.57 0.02 . 1 . . . . . . . . 4524 1 139 . 1 1 23 23 LEU HD11 H 1 0.91 0.02 . 2 . . . . . . . . 4524 1 140 . 1 1 23 23 LEU HD12 H 1 0.91 0.02 . 2 . . . . . . . . 4524 1 141 . 1 1 23 23 LEU HD13 H 1 0.91 0.02 . 2 . . . . . . . . 4524 1 142 . 1 1 23 23 LEU HD21 H 1 0.86 0.02 . 2 . . . . . . . . 4524 1 143 . 1 1 23 23 LEU HD22 H 1 0.86 0.02 . 2 . . . . . . . . 4524 1 144 . 1 1 23 23 LEU HD23 H 1 0.86 0.02 . 2 . . . . . . . . 4524 1 145 . 1 1 24 24 LYS N N 15 120.2 .2 . 1 . . . . . . . . 4524 1 146 . 1 1 24 24 LYS H H 1 8.17 0.02 . 1 . . . . . . . . 4524 1 147 . 1 1 24 24 LYS HA H 1 3.88 0.02 . 1 . . . . . . . . 4524 1 148 . 1 1 24 24 LYS HB2 H 1 2.13 0.02 . 2 . . . . . . . . 4524 1 149 . 1 1 24 24 LYS HB3 H 1 1.92 0.02 . 2 . . . . . . . . 4524 1 150 . 1 1 24 24 LYS HG2 H 1 1.35 0.02 . 1 . . . . . . . . 4524 1 151 . 1 1 24 24 LYS HG3 H 1 1.35 0.02 . 1 . . . . . . . . 4524 1 152 . 1 1 24 24 LYS HD2 H 1 1.70 0.02 . 1 . . . . . . . . 4524 1 153 . 1 1 24 24 LYS HD3 H 1 1.70 0.02 . 1 . . . . . . . . 4524 1 154 . 1 1 24 24 LYS HE2 H 1 2.95 0.02 . 1 . . . . . . . . 4524 1 155 . 1 1 24 24 LYS HE3 H 1 2.95 0.02 . 1 . . . . . . . . 4524 1 156 . 1 1 25 25 ARG N N 15 116.5 .2 . 1 . . . . . . . . 4524 1 157 . 1 1 25 25 ARG H H 1 7.95 0.02 . 1 . . . . . . . . 4524 1 158 . 1 1 25 25 ARG HA H 1 3.90 0.02 . 1 . . . . . . . . 4524 1 159 . 1 1 25 25 ARG HB2 H 1 1.96 0.02 . 2 . . . . . . . . 4524 1 160 . 1 1 25 25 ARG HB3 H 1 1.61 0.02 . 2 . . . . . . . . 4524 1 161 . 1 1 25 25 ARG HG2 H 1 1.70 0.02 . 2 . . . . . . . . 4524 1 162 . 1 1 25 25 ARG HG3 H 1 1.85 0.02 . 2 . . . . . . . . 4524 1 163 . 1 1 25 25 ARG HD2 H 1 3.11 0.02 . 1 . . . . . . . . 4524 1 164 . 1 1 25 25 ARG HD3 H 1 3.11 0.02 . 1 . . . . . . . . 4524 1 165 . 1 1 26 26 TYR N N 15 120.9 .2 . 1 . . . . . . . . 4524 1 166 . 1 1 26 26 TYR H H 1 8.23 0.02 . 1 . . . . . . . . 4524 1 167 . 1 1 26 26 TYR HA H 1 4.15 0.02 . 1 . . . . . . . . 4524 1 168 . 1 1 26 26 TYR HB2 H 1 3.25 0.02 . 2 . . . . . . . . 4524 1 169 . 1 1 26 26 TYR HB3 H 1 2.91 0.02 . 2 . . . . . . . . 4524 1 170 . 1 1 26 26 TYR HD1 H 1 6.95 0.02 . 1 . . . . . . . . 4524 1 171 . 1 1 26 26 TYR HD2 H 1 6.95 0.02 . 1 . . . . . . . . 4524 1 172 . 1 1 26 26 TYR HE1 H 1 6.83 0.02 . 1 . . . . . . . . 4524 1 173 . 1 1 26 26 TYR HE2 H 1 6.83 0.02 . 1 . . . . . . . . 4524 1 174 . 1 1 27 27 VAL N N 15 119.6 .2 . 1 . . . . . . . . 4524 1 175 . 1 1 27 27 VAL H H 1 8.65 0.02 . 1 . . . . . . . . 4524 1 176 . 1 1 27 27 VAL HA H 1 3.75 0.02 . 1 . . . . . . . . 4524 1 177 . 1 1 27 27 VAL HB H 1 2.31 0.02 . 1 . . . . . . . . 4524 1 178 . 1 1 27 27 VAL HG11 H 1 0.99 0.02 . 2 . . . . . . . . 4524 1 179 . 1 1 27 27 VAL HG12 H 1 0.99 0.02 . 2 . . . . . . . . 4524 1 180 . 1 1 27 27 VAL HG13 H 1 0.99 0.02 . 2 . . . . . . . . 4524 1 181 . 1 1 27 27 VAL HG21 H 1 1.04 0.02 . 2 . . . . . . . . 4524 1 182 . 1 1 27 27 VAL HG22 H 1 1.04 0.02 . 2 . . . . . . . . 4524 1 183 . 1 1 27 27 VAL HG23 H 1 1.04 0.02 . 2 . . . . . . . . 4524 1 184 . 1 1 28 28 LEU N N 15 119.0 .2 . 1 . . . . . . . . 4524 1 185 . 1 1 28 28 LEU H H 1 7.78 0.02 . 1 . . . . . . . . 4524 1 186 . 1 1 28 28 LEU HA H 1 4.27 0.02 . 1 . . . . . . . . 4524 1 187 . 1 1 28 28 LEU HB2 H 1 1.75 0.02 . 1 . . . . . . . . 4524 1 188 . 1 1 28 28 LEU HB3 H 1 1.75 0.02 . 1 . . . . . . . . 4524 1 189 . 1 1 28 28 LEU HG H 1 1.62 0.02 . 1 . . . . . . . . 4524 1 190 . 1 1 28 28 LEU HD11 H 1 1.18 0.02 . 2 . . . . . . . . 4524 1 191 . 1 1 28 28 LEU HD12 H 1 1.18 0.02 . 2 . . . . . . . . 4524 1 192 . 1 1 28 28 LEU HD13 H 1 1.18 0.02 . 2 . . . . . . . . 4524 1 193 . 1 1 28 28 LEU HD21 H 1 0.83 0.02 . 2 . . . . . . . . 4524 1 194 . 1 1 28 28 LEU HD22 H 1 0.83 0.02 . 2 . . . . . . . . 4524 1 195 . 1 1 28 28 LEU HD23 H 1 0.83 0.02 . 2 . . . . . . . . 4524 1 196 . 1 1 29 29 ARG N N 15 115.5 .2 . 1 . . . . . . . . 4524 1 197 . 1 1 29 29 ARG H H 1 7.88 0.02 . 1 . . . . . . . . 4524 1 198 . 1 1 29 29 ARG HA H 1 4.07 0.02 . 1 . . . . . . . . 4524 1 199 . 1 1 29 29 ARG HB2 H 1 2.00 0.02 . 2 . . . . . . . . 4524 1 200 . 1 1 29 29 ARG HB3 H 1 1.90 0.02 . 2 . . . . . . . . 4524 1 201 . 1 1 29 29 ARG HG2 H 1 1.51 0.02 . 1 . . . . . . . . 4524 1 202 . 1 1 29 29 ARG HG3 H 1 1.51 0.02 . 1 . . . . . . . . 4524 1 203 . 1 1 29 29 ARG HD2 H 1 3.15 0.02 . 1 . . . . . . . . 4524 1 204 . 1 1 29 29 ARG HD3 H 1 3.15 0.02 . 1 . . . . . . . . 4524 1 205 . 1 1 31 31 GLY N N 15 109.3 .2 . 1 . . . . . . . . 4524 1 206 . 1 1 31 31 GLY H H 1 8.34 0.02 . 1 . . . . . . . . 4524 1 207 . 1 1 31 31 GLY HA2 H 1 4.09 0.02 . 2 . . . . . . . . 4524 1 208 . 1 1 31 31 GLY HA3 H 1 3.77 0.02 . 2 . . . . . . . . 4524 1 209 . 1 1 32 32 ILE N N 15 118.2 .2 . 1 . . . . . . . . 4524 1 210 . 1 1 32 32 ILE H H 1 7.24 0.02 . 1 . . . . . . . . 4524 1 211 . 1 1 32 32 ILE HA H 1 4.37 0.02 . 1 . . . . . . . . 4524 1 212 . 1 1 32 32 ILE HB H 1 1.87 0.02 . 1 . . . . . . . . 4524 1 213 . 1 1 32 32 ILE HG21 H 1 1.11 0.02 . 1 . . . . . . . . 4524 1 214 . 1 1 32 32 ILE HG22 H 1 1.11 0.02 . 1 . . . . . . . . 4524 1 215 . 1 1 32 32 ILE HG23 H 1 1.11 0.02 . 1 . . . . . . . . 4524 1 216 . 1 1 32 32 ILE HG12 H 1 1.45 0.02 . 1 . . . . . . . . 4524 1 217 . 1 1 32 32 ILE HG13 H 1 1.45 0.02 . 1 . . . . . . . . 4524 1 218 . 1 1 32 32 ILE HD11 H 1 0.90 0.02 . 1 . . . . . . . . 4524 1 219 . 1 1 32 32 ILE HD12 H 1 0.90 0.02 . 1 . . . . . . . . 4524 1 220 . 1 1 32 32 ILE HD13 H 1 0.90 0.02 . 1 . . . . . . . . 4524 1 221 . 1 1 33 33 SER N N 15 119.8 .2 . 1 . . . . . . . . 4524 1 222 . 1 1 33 33 SER H H 1 8.10 0.02 . 1 . . . . . . . . 4524 1 223 . 1 1 33 33 SER HA H 1 4.79 0.02 . 1 . . . . . . . . 4524 1 224 . 1 1 33 33 SER HB2 H 1 3.77 0.02 . 2 . . . . . . . . 4524 1 225 . 1 1 33 33 SER HB3 H 1 3.83 0.02 . 2 . . . . . . . . 4524 1 226 . 1 1 34 34 ILE N N 15 116.1 .2 . 1 . . . . . . . . 4524 1 227 . 1 1 34 34 ILE H H 1 7.60 0.02 . 1 . . . . . . . . 4524 1 228 . 1 1 34 34 ILE HA H 1 4.59 0.02 . 1 . . . . . . . . 4524 1 229 . 1 1 34 34 ILE HB H 1 1.64 0.02 . 1 . . . . . . . . 4524 1 230 . 1 1 34 34 ILE HG21 H 1 0.55 0.02 . 1 . . . . . . . . 4524 1 231 . 1 1 34 34 ILE HG22 H 1 0.55 0.02 . 1 . . . . . . . . 4524 1 232 . 1 1 34 34 ILE HG23 H 1 0.55 0.02 . 1 . . . . . . . . 4524 1 233 . 1 1 34 34 ILE HG12 H 1 0.16 0.02 . 1 . . . . . . . . 4524 1 234 . 1 1 34 34 ILE HG13 H 1 0.16 0.02 . 1 . . . . . . . . 4524 1 235 . 1 1 34 34 ILE HD11 H 1 -0.01 0.02 . 1 . . . . . . . . 4524 1 236 . 1 1 34 34 ILE HD12 H 1 -0.01 0.02 . 1 . . . . . . . . 4524 1 237 . 1 1 34 34 ILE HD13 H 1 -0.01 0.02 . 1 . . . . . . . . 4524 1 238 . 1 1 35 35 ASN N N 15 118.5 .2 . 1 . . . . . . . . 4524 1 239 . 1 1 35 35 ASN H H 1 8.70 0.02 . 1 . . . . . . . . 4524 1 240 . 1 1 35 35 ASN HA H 1 4.70 0.02 . 1 . . . . . . . . 4524 1 241 . 1 1 35 35 ASN HB2 H 1 2.86 0.02 . 2 . . . . . . . . 4524 1 242 . 1 1 35 35 ASN HB3 H 1 2.69 0.02 . 2 . . . . . . . . 4524 1 243 . 1 1 35 35 ASN ND2 N 15 114.9 .2 . 1 . . . . . . . . 4524 1 244 . 1 1 35 35 ASN HD21 H 1 8.70 0.02 . 2 . . . . . . . . 4524 1 245 . 1 1 35 35 ASN HD22 H 1 6.59 0.02 . 2 . . . . . . . . 4524 1 246 . 1 1 36 36 THR N N 15 116.1 .2 . 1 . . . . . . . . 4524 1 247 . 1 1 36 36 THR H H 1 7.77 0.02 . 1 . . . . . . . . 4524 1 248 . 1 1 36 36 THR HA H 1 4.17 0.02 . 1 . . . . . . . . 4524 1 249 . 1 1 36 36 THR HB H 1 3.52 0.02 . 1 . . . . . . . . 4524 1 250 . 1 1 36 36 THR HG21 H 1 1.00 0.02 . 1 . . . . . . . . 4524 1 251 . 1 1 36 36 THR HG22 H 1 1.00 0.02 . 1 . . . . . . . . 4524 1 252 . 1 1 36 36 THR HG23 H 1 1.00 0.02 . 1 . . . . . . . . 4524 1 253 . 1 1 37 37 ASP N N 15 122.9 .2 . 1 . . . . . . . . 4524 1 254 . 1 1 37 37 ASP H H 1 7.84 0.02 . 1 . . . . . . . . 4524 1 255 . 1 1 37 37 ASP HA H 1 4.42 0.02 . 1 . . . . . . . . 4524 1 256 . 1 1 37 37 ASP HB2 H 1 2.73 0.02 . 2 . . . . . . . . 4524 1 257 . 1 1 37 37 ASP HB3 H 1 2.41 0.02 . 2 . . . . . . . . 4524 1 258 . 1 1 38 38 ASN N N 15 115.5 .2 . 1 . . . . . . . . 4524 1 259 . 1 1 38 38 ASN H H 1 7.14 0.02 . 1 . . . . . . . . 4524 1 260 . 1 1 38 38 ASN HA H 1 4.24 0.02 . 1 . . . . . . . . 4524 1 261 . 1 1 38 38 ASN HB2 H 1 2.69 0.02 . 2 . . . . . . . . 4524 1 262 . 1 1 38 38 ASN HB3 H 1 2.15 0.02 . 2 . . . . . . . . 4524 1 263 . 1 1 38 38 ASN ND2 N 15 109.8 .2 . 1 . . . . . . . . 4524 1 264 . 1 1 38 38 ASN HD21 H 1 7.60 0.02 . 2 . . . . . . . . 4524 1 265 . 1 1 38 38 ASN HD22 H 1 6.49 0.02 . 2 . . . . . . . . 4524 1 266 . 1 1 39 39 ALA N N 15 119.5 .2 . 1 . . . . . . . . 4524 1 267 . 1 1 39 39 ALA H H 1 7.09 0.02 . 1 . . . . . . . . 4524 1 268 . 1 1 39 39 ALA HA H 1 4.03 0.02 . 1 . . . . . . . . 4524 1 269 . 1 1 39 39 ALA HB1 H 1 1.25 0.02 . 1 . . . . . . . . 4524 1 270 . 1 1 39 39 ALA HB2 H 1 1.25 0.02 . 1 . . . . . . . . 4524 1 271 . 1 1 39 39 ALA HB3 H 1 1.25 0.02 . 1 . . . . . . . . 4524 1 272 . 1 1 40 40 ASP N N 15 114.8 .2 . 1 . . . . . . . . 4524 1 273 . 1 1 40 40 ASP H H 1 6.93 0.02 . 1 . . . . . . . . 4524 1 274 . 1 1 40 40 ASP HA H 1 4.91 0.02 . 1 . . . . . . . . 4524 1 275 . 1 1 40 40 ASP HB2 H 1 3.01 0.02 . 2 . . . . . . . . 4524 1 276 . 1 1 40 40 ASP HB3 H 1 2.30 0.02 . 2 . . . . . . . . 4524 1 277 . 1 1 41 41 LEU N N 15 123.4 .2 . 1 . . . . . . . . 4524 1 278 . 1 1 41 41 LEU H H 1 8.49 0.02 . 1 . . . . . . . . 4524 1 279 . 1 1 41 41 LEU HA H 1 4.04 0.02 . 1 . . . . . . . . 4524 1 280 . 1 1 41 41 LEU HB2 H 1 1.65 0.02 . 1 . . . . . . . . 4524 1 281 . 1 1 41 41 LEU HB3 H 1 1.65 0.02 . 1 . . . . . . . . 4524 1 282 . 1 1 41 41 LEU HG H 1 1.25 0.02 . 1 . . . . . . . . 4524 1 283 . 1 1 41 41 LEU HD11 H 1 0.97 0.02 . 2 . . . . . . . . 4524 1 284 . 1 1 41 41 LEU HD12 H 1 0.97 0.02 . 2 . . . . . . . . 4524 1 285 . 1 1 41 41 LEU HD13 H 1 0.97 0.02 . 2 . . . . . . . . 4524 1 286 . 1 1 41 41 LEU HD21 H 1 0.79 0.02 . 2 . . . . . . . . 4524 1 287 . 1 1 41 41 LEU HD22 H 1 0.79 0.02 . 2 . . . . . . . . 4524 1 288 . 1 1 41 41 LEU HD23 H 1 0.79 0.02 . 2 . . . . . . . . 4524 1 289 . 1 1 42 42 ASN N N 15 112.7 .2 . 1 . . . . . . . . 4524 1 290 . 1 1 42 42 ASN H H 1 7.97 0.02 . 1 . . . . . . . . 4524 1 291 . 1 1 42 42 ASN HA H 1 4.88 0.02 . 1 . . . . . . . . 4524 1 292 . 1 1 42 42 ASN HB2 H 1 3.34 0.02 . 2 . . . . . . . . 4524 1 293 . 1 1 42 42 ASN HB3 H 1 2.60 0.02 . 2 . . . . . . . . 4524 1 294 . 1 1 42 42 ASN ND2 N 15 113.1 .2 . 1 . . . . . . . . 4524 1 295 . 1 1 42 42 ASN HD21 H 1 8.18 0.02 . 2 . . . . . . . . 4524 1 296 . 1 1 42 42 ASN HD22 H 1 6.56 0.02 . 2 . . . . . . . . 4524 1 297 . 1 1 43 43 GLU N N 15 115.6 .2 . 1 . . . . . . . . 4524 1 298 . 1 1 43 43 GLU H H 1 7.52 0.02 . 1 . . . . . . . . 4524 1 299 . 1 1 43 43 GLU HA H 1 3.92 0.02 . 1 . . . . . . . . 4524 1 300 . 1 1 43 43 GLU HB2 H 1 2.04 0.02 . 2 . . . . . . . . 4524 1 301 . 1 1 43 43 GLU HB3 H 1 1.74 0.02 . 2 . . . . . . . . 4524 1 302 . 1 1 43 43 GLU HG2 H 1 2.21 0.02 . 1 . . . . . . . . 4524 1 303 . 1 1 43 43 GLU HG3 H 1 2.21 0.02 . 1 . . . . . . . . 4524 1 304 . 1 1 44 44 ASP N N 15 117.4 .2 . 1 . . . . . . . . 4524 1 305 . 1 1 44 44 ASP H H 1 8.39 0.02 . 1 . . . . . . . . 4524 1 306 . 1 1 44 44 ASP HA H 1 4.76 0.02 . 1 . . . . . . . . 4524 1 307 . 1 1 44 44 ASP HB2 H 1 3.10 0.02 . 2 . . . . . . . . 4524 1 308 . 1 1 44 44 ASP HB3 H 1 2.33 0.02 . 2 . . . . . . . . 4524 1 309 . 1 1 45 45 GLY N N 15 112.3 .2 . 1 . . . . . . . . 4524 1 310 . 1 1 45 45 GLY H H 1 10.04 0.02 . 1 . . . . . . . . 4524 1 311 . 1 1 45 45 GLY HA2 H 1 3.56 0.02 . 2 . . . . . . . . 4524 1 312 . 1 1 45 45 GLY HA3 H 1 4.16 0.02 . 2 . . . . . . . . 4524 1 313 . 1 1 46 46 ARG N N 15 117.9 .2 . 1 . . . . . . . . 4524 1 314 . 1 1 46 46 ARG H H 1 7.92 0.02 . 1 . . . . . . . . 4524 1 315 . 1 1 46 46 ARG HA H 1 4.76 0.02 . 1 . . . . . . . . 4524 1 316 . 1 1 46 46 ARG HB2 H 1 1.54 0.02 . 2 . . . . . . . . 4524 1 317 . 1 1 46 46 ARG HB3 H 1 1.70 0.02 . 2 . . . . . . . . 4524 1 318 . 1 1 46 46 ARG HG2 H 1 1.43 0.02 . 1 . . . . . . . . 4524 1 319 . 1 1 46 46 ARG HG3 H 1 1.43 0.02 . 1 . . . . . . . . 4524 1 320 . 1 1 46 46 ARG HD2 H 1 3.08 0.02 . 1 . . . . . . . . 4524 1 321 . 1 1 46 46 ARG HD3 H 1 3.08 0.02 . 1 . . . . . . . . 4524 1 322 . 1 1 47 47 VAL N N 15 126.3 .2 . 1 . . . . . . . . 4524 1 323 . 1 1 47 47 VAL H H 1 8.85 0.02 . 1 . . . . . . . . 4524 1 324 . 1 1 47 47 VAL HA H 1 4.78 0.02 . 1 . . . . . . . . 4524 1 325 . 1 1 47 47 VAL HB H 1 2.13 0.02 . 1 . . . . . . . . 4524 1 326 . 1 1 47 47 VAL HG11 H 1 0.76 0.02 . 1 . . . . . . . . 4524 1 327 . 1 1 47 47 VAL HG12 H 1 0.76 0.02 . 1 . . . . . . . . 4524 1 328 . 1 1 47 47 VAL HG13 H 1 0.76 0.02 . 1 . . . . . . . . 4524 1 329 . 1 1 47 47 VAL HG21 H 1 0.76 0.02 . 1 . . . . . . . . 4524 1 330 . 1 1 47 47 VAL HG22 H 1 0.76 0.02 . 1 . . . . . . . . 4524 1 331 . 1 1 47 47 VAL HG23 H 1 0.76 0.02 . 1 . . . . . . . . 4524 1 332 . 1 1 48 48 ASN N N 15 126.6 .2 . 1 . . . . . . . . 4524 1 333 . 1 1 48 48 ASN H H 1 9.94 0.02 . 1 . . . . . . . . 4524 1 334 . 1 1 48 48 ASN HA H 1 4.84 0.02 . 1 . . . . . . . . 4524 1 335 . 1 1 48 48 ASN HB2 H 1 3.60 0.02 . 2 . . . . . . . . 4524 1 336 . 1 1 48 48 ASN HB3 H 1 3.10 0.02 . 2 . . . . . . . . 4524 1 337 . 1 1 48 48 ASN ND2 N 15 112.9 .2 . 1 . . . . . . . . 4524 1 338 . 1 1 48 48 ASN HD21 H 1 7.76 0.02 . 2 . . . . . . . . 4524 1 339 . 1 1 48 48 ASN HD22 H 1 7.34 0.02 . 2 . . . . . . . . 4524 1 340 . 1 1 49 49 SER N N 15 112.8 .2 . 1 . . . . . . . . 4524 1 341 . 1 1 49 49 SER H H 1 7.99 0.02 . 1 . . . . . . . . 4524 1 342 . 1 1 49 49 SER HA H 1 4.29 0.02 . 1 . . . . . . . . 4524 1 343 . 1 1 49 49 SER HB2 H 1 3.82 0.02 . 2 . . . . . . . . 4524 1 344 . 1 1 49 49 SER HB3 H 1 3.85 0.02 . 2 . . . . . . . . 4524 1 345 . 1 1 50 50 THR N N 15 121.5 .2 . 1 . . . . . . . . 4524 1 346 . 1 1 50 50 THR H H 1 8.03 0.02 . 1 . . . . . . . . 4524 1 347 . 1 1 50 50 THR HA H 1 4.27 0.02 . 1 . . . . . . . . 4524 1 348 . 1 1 50 50 THR HB H 1 4.08 0.02 . 1 . . . . . . . . 4524 1 349 . 1 1 50 50 THR HG21 H 1 1.20 0.02 . 1 . . . . . . . . 4524 1 350 . 1 1 50 50 THR HG22 H 1 1.20 0.02 . 1 . . . . . . . . 4524 1 351 . 1 1 50 50 THR HG23 H 1 1.20 0.02 . 1 . . . . . . . . 4524 1 352 . 1 1 51 51 ASP N N 15 120.1 .2 . 1 . . . . . . . . 4524 1 353 . 1 1 51 51 ASP H H 1 7.48 0.02 . 1 . . . . . . . . 4524 1 354 . 1 1 51 51 ASP HA H 1 4.31 0.02 . 1 . . . . . . . . 4524 1 355 . 1 1 51 51 ASP HB2 H 1 3.09 0.02 . 2 . . . . . . . . 4524 1 356 . 1 1 51 51 ASP HB3 H 1 3.21 0.02 . 2 . . . . . . . . 4524 1 357 . 1 1 52 52 LEU N N 15 118.0 .2 . 1 . . . . . . . . 4524 1 358 . 1 1 52 52 LEU H H 1 7.06 0.02 . 1 . . . . . . . . 4524 1 359 . 1 1 52 52 LEU HA H 1 4.14 0.02 . 1 . . . . . . . . 4524 1 360 . 1 1 52 52 LEU HB2 H 1 2.22 0.02 . 2 . . . . . . . . 4524 1 361 . 1 1 52 52 LEU HB3 H 1 1.64 0.02 . 2 . . . . . . . . 4524 1 362 . 1 1 52 52 LEU HG H 1 1.21 0.02 . 1 . . . . . . . . 4524 1 363 . 1 1 52 52 LEU HD11 H 1 1.04 0.02 . 2 . . . . . . . . 4524 1 364 . 1 1 52 52 LEU HD12 H 1 1.04 0.02 . 2 . . . . . . . . 4524 1 365 . 1 1 52 52 LEU HD13 H 1 1.04 0.02 . 2 . . . . . . . . 4524 1 366 . 1 1 52 52 LEU HD21 H 1 0.93 0.02 . 2 . . . . . . . . 4524 1 367 . 1 1 52 52 LEU HD22 H 1 0.93 0.02 . 2 . . . . . . . . 4524 1 368 . 1 1 52 52 LEU HD23 H 1 0.93 0.02 . 2 . . . . . . . . 4524 1 369 . 1 1 53 53 GLY N N 15 105.7 .2 . 1 . . . . . . . . 4524 1 370 . 1 1 53 53 GLY H H 1 7.97 0.02 . 1 . . . . . . . . 4524 1 371 . 1 1 53 53 GLY HA2 H 1 4.02 0.02 . 2 . . . . . . . . 4524 1 372 . 1 1 53 53 GLY HA3 H 1 3.80 0.02 . 2 . . . . . . . . 4524 1 373 . 1 1 54 54 ILE N N 15 121.7 .2 . 1 . . . . . . . . 4524 1 374 . 1 1 54 54 ILE H H 1 7.63 0.02 . 1 . . . . . . . . 4524 1 375 . 1 1 54 54 ILE HA H 1 3.42 0.02 . 1 . . . . . . . . 4524 1 376 . 1 1 54 54 ILE HB H 1 1.84 0.02 . 1 . . . . . . . . 4524 1 377 . 1 1 54 54 ILE HG21 H 1 0.74 0.02 . 1 . . . . . . . . 4524 1 378 . 1 1 54 54 ILE HG22 H 1 0.74 0.02 . 1 . . . . . . . . 4524 1 379 . 1 1 54 54 ILE HG23 H 1 0.74 0.02 . 1 . . . . . . . . 4524 1 380 . 1 1 54 54 ILE HG12 H 1 1.24 0.02 . 1 . . . . . . . . 4524 1 381 . 1 1 54 54 ILE HG13 H 1 1.24 0.02 . 1 . . . . . . . . 4524 1 382 . 1 1 54 54 ILE HD11 H 1 0.70 0.02 . 1 . . . . . . . . 4524 1 383 . 1 1 54 54 ILE HD12 H 1 0.70 0.02 . 1 . . . . . . . . 4524 1 384 . 1 1 54 54 ILE HD13 H 1 0.70 0.02 . 1 . . . . . . . . 4524 1 385 . 1 1 55 55 LEU N N 15 120.8 .2 . 1 . . . . . . . . 4524 1 386 . 1 1 55 55 LEU H H 1 8.22 0.02 . 1 . . . . . . . . 4524 1 387 . 1 1 55 55 LEU HA H 1 3.90 0.02 . 1 . . . . . . . . 4524 1 388 . 1 1 55 55 LEU HB2 H 1 2.07 0.02 . 1 . . . . . . . . 4524 1 389 . 1 1 55 55 LEU HB3 H 1 2.07 0.02 . 1 . . . . . . . . 4524 1 390 . 1 1 55 55 LEU HG H 1 1.59 0.02 . 1 . . . . . . . . 4524 1 391 . 1 1 55 55 LEU HD11 H 1 0.88 0.02 . 2 . . . . . . . . 4524 1 392 . 1 1 55 55 LEU HD12 H 1 0.88 0.02 . 2 . . . . . . . . 4524 1 393 . 1 1 55 55 LEU HD13 H 1 0.88 0.02 . 2 . . . . . . . . 4524 1 394 . 1 1 55 55 LEU HD21 H 1 1.00 0.02 . 2 . . . . . . . . 4524 1 395 . 1 1 55 55 LEU HD22 H 1 1.00 0.02 . 2 . . . . . . . . 4524 1 396 . 1 1 55 55 LEU HD23 H 1 1.00 0.02 . 2 . . . . . . . . 4524 1 397 . 1 1 56 56 LYS N N 15 116.8 .2 . 1 . . . . . . . . 4524 1 398 . 1 1 56 56 LYS H H 1 8.28 0.02 . 1 . . . . . . . . 4524 1 399 . 1 1 56 56 LYS HA H 1 3.82 0.02 . 1 . . . . . . . . 4524 1 400 . 1 1 56 56 LYS HB2 H 1 1.89 0.02 . 1 . . . . . . . . 4524 1 401 . 1 1 56 56 LYS HB3 H 1 1.89 0.02 . 1 . . . . . . . . 4524 1 402 . 1 1 56 56 LYS HG2 H 1 1.34 0.02 . 1 . . . . . . . . 4524 1 403 . 1 1 56 56 LYS HG3 H 1 1.34 0.02 . 1 . . . . . . . . 4524 1 404 . 1 1 56 56 LYS HD2 H 1 1.69 0.02 . 1 . . . . . . . . 4524 1 405 . 1 1 56 56 LYS HD3 H 1 1.69 0.02 . 1 . . . . . . . . 4524 1 406 . 1 1 56 56 LYS HE2 H 1 2.91 0.02 . 1 . . . . . . . . 4524 1 407 . 1 1 56 56 LYS HE3 H 1 2.91 0.02 . 1 . . . . . . . . 4524 1 408 . 1 1 57 57 ARG N N 15 116.5 .2 . 1 . . . . . . . . 4524 1 409 . 1 1 57 57 ARG H H 1 7.47 0.02 . 1 . . . . . . . . 4524 1 410 . 1 1 57 57 ARG HA H 1 3.90 0.02 . 1 . . . . . . . . 4524 1 411 . 1 1 57 57 ARG HB2 H 1 2.02 0.02 . 2 . . . . . . . . 4524 1 412 . 1 1 57 57 ARG HB3 H 1 1.86 0.02 . 2 . . . . . . . . 4524 1 413 . 1 1 57 57 ARG HG2 H 1 1.72 0.02 . 2 . . . . . . . . 4524 1 414 . 1 1 57 57 ARG HG3 H 1 1.59 0.02 . 2 . . . . . . . . 4524 1 415 . 1 1 57 57 ARG HD2 H 1 3.07 0.02 . 1 . . . . . . . . 4524 1 416 . 1 1 57 57 ARG HD3 H 1 3.07 0.02 . 1 . . . . . . . . 4524 1 417 . 1 1 58 58 TYR N N 15 122.0 .2 . 1 . . . . . . . . 4524 1 418 . 1 1 58 58 TYR H H 1 8.48 0.02 . 1 . . . . . . . . 4524 1 419 . 1 1 58 58 TYR HA H 1 4.41 0.02 . 1 . . . . . . . . 4524 1 420 . 1 1 58 58 TYR HB2 H 1 3.25 0.02 . 2 . . . . . . . . 4524 1 421 . 1 1 58 58 TYR HB3 H 1 2.83 0.02 . 2 . . . . . . . . 4524 1 422 . 1 1 58 58 TYR HD1 H 1 6.73 0.02 . 1 . . . . . . . . 4524 1 423 . 1 1 58 58 TYR HD2 H 1 6.73 0.02 . 1 . . . . . . . . 4524 1 424 . 1 1 58 58 TYR HE1 H 1 6.61 0.02 . 1 . . . . . . . . 4524 1 425 . 1 1 58 58 TYR HE2 H 1 6.61 0.02 . 1 . . . . . . . . 4524 1 426 . 1 1 59 59 ILE N N 15 122.1 .2 . 1 . . . . . . . . 4524 1 427 . 1 1 59 59 ILE H H 1 8.64 0.02 . 1 . . . . . . . . 4524 1 428 . 1 1 59 59 ILE HA H 1 3.66 0.02 . 1 . . . . . . . . 4524 1 429 . 1 1 59 59 ILE HB H 1 1.96 0.02 . 1 . . . . . . . . 4524 1 430 . 1 1 59 59 ILE HG21 H 1 0.90 0.02 . 1 . . . . . . . . 4524 1 431 . 1 1 59 59 ILE HG22 H 1 0.90 0.02 . 1 . . . . . . . . 4524 1 432 . 1 1 59 59 ILE HG23 H 1 0.90 0.02 . 1 . . . . . . . . 4524 1 433 . 1 1 59 59 ILE HG12 H 1 1.69 0.02 . 2 . . . . . . . . 4524 1 434 . 1 1 59 59 ILE HG13 H 1 1.22 0.02 . 2 . . . . . . . . 4524 1 435 . 1 1 59 59 ILE HD11 H 1 0.75 0.02 . 1 . . . . . . . . 4524 1 436 . 1 1 59 59 ILE HD12 H 1 0.75 0.02 . 1 . . . . . . . . 4524 1 437 . 1 1 59 59 ILE HD13 H 1 0.75 0.02 . 1 . . . . . . . . 4524 1 438 . 1 1 60 60 LEU N N 15 118.4 .2 . 1 . . . . . . . . 4524 1 439 . 1 1 60 60 LEU H H 1 7.50 0.02 . 1 . . . . . . . . 4524 1 440 . 1 1 60 60 LEU HA H 1 4.19 0.02 . 1 . . . . . . . . 4524 1 441 . 1 1 60 60 LEU HB2 H 1 1.72 0.02 . 1 . . . . . . . . 4524 1 442 . 1 1 60 60 LEU HB3 H 1 1.72 0.02 . 1 . . . . . . . . 4524 1 443 . 1 1 60 60 LEU HD11 H 1 0.83 0.02 . 1 . . . . . . . . 4524 1 444 . 1 1 60 60 LEU HD12 H 1 0.83 0.02 . 1 . . . . . . . . 4524 1 445 . 1 1 60 60 LEU HD13 H 1 0.83 0.02 . 1 . . . . . . . . 4524 1 446 . 1 1 60 60 LEU HD21 H 1 0.83 0.02 . 1 . . . . . . . . 4524 1 447 . 1 1 60 60 LEU HD22 H 1 0.83 0.02 . 1 . . . . . . . . 4524 1 448 . 1 1 60 60 LEU HD23 H 1 0.83 0.02 . 1 . . . . . . . . 4524 1 449 . 1 1 61 61 LYS N N 15 113.2 .2 . 1 . . . . . . . . 4524 1 450 . 1 1 61 61 LYS H H 1 7.70 0.02 . 1 . . . . . . . . 4524 1 451 . 1 1 61 61 LYS HA H 1 3.92 0.02 . 1 . . . . . . . . 4524 1 452 . 1 1 61 61 LYS HB2 H 1 2.07 0.02 . 2 . . . . . . . . 4524 1 453 . 1 1 61 61 LYS HB3 H 1 1.93 0.02 . 2 . . . . . . . . 4524 1 454 . 1 1 61 61 LYS HG2 H 1 1.25 0.02 . 1 . . . . . . . . 4524 1 455 . 1 1 61 61 LYS HG3 H 1 1.25 0.02 . 1 . . . . . . . . 4524 1 456 . 1 1 61 61 LYS HD2 H 1 1.62 0.02 . 1 . . . . . . . . 4524 1 457 . 1 1 61 61 LYS HD3 H 1 1.62 0.02 . 1 . . . . . . . . 4524 1 458 . 1 1 61 61 LYS HE2 H 1 2.93 0.02 . 1 . . . . . . . . 4524 1 459 . 1 1 61 61 LYS HE3 H 1 2.93 0.02 . 1 . . . . . . . . 4524 1 460 . 1 1 62 62 GLU N N 15 117.5 .2 . 1 . . . . . . . . 4524 1 461 . 1 1 62 62 GLU H H 1 8.36 0.02 . 1 . . . . . . . . 4524 1 462 . 1 1 62 62 GLU HA H 1 4.13 0.02 . 1 . . . . . . . . 4524 1 463 . 1 1 62 62 GLU HB2 H 1 2.08 0.02 . 2 . . . . . . . . 4524 1 464 . 1 1 62 62 GLU HB3 H 1 1.80 0.02 . 2 . . . . . . . . 4524 1 465 . 1 1 62 62 GLU HG2 H 1 2.21 0.02 . 2 . . . . . . . . 4524 1 466 . 1 1 62 62 GLU HG3 H 1 2.17 0.02 . 2 . . . . . . . . 4524 1 467 . 1 1 63 63 ILE N N 15 112.1 .2 . 1 . . . . . . . . 4524 1 468 . 1 1 63 63 ILE H H 1 6.82 0.02 . 1 . . . . . . . . 4524 1 469 . 1 1 63 63 ILE HA H 1 4.37 0.02 . 1 . . . . . . . . 4524 1 470 . 1 1 63 63 ILE HB H 1 1.53 0.02 . 1 . . . . . . . . 4524 1 471 . 1 1 63 63 ILE HG21 H 1 0.58 0.02 . 1 . . . . . . . . 4524 1 472 . 1 1 63 63 ILE HG22 H 1 0.58 0.02 . 1 . . . . . . . . 4524 1 473 . 1 1 63 63 ILE HG23 H 1 0.58 0.02 . 1 . . . . . . . . 4524 1 474 . 1 1 63 63 ILE HG12 H 1 0.66 0.02 . 1 . . . . . . . . 4524 1 475 . 1 1 63 63 ILE HG13 H 1 0.66 0.02 . 1 . . . . . . . . 4524 1 476 . 1 1 63 63 ILE HD11 H 1 0.49 0.02 . 1 . . . . . . . . 4524 1 477 . 1 1 63 63 ILE HD12 H 1 0.49 0.02 . 1 . . . . . . . . 4524 1 478 . 1 1 63 63 ILE HD13 H 1 0.49 0.02 . 1 . . . . . . . . 4524 1 479 . 1 1 64 64 ASP N N 15 119.6 .2 . 1 . . . . . . . . 4524 1 480 . 1 1 64 64 ASP H H 1 8.36 0.02 . 1 . . . . . . . . 4524 1 481 . 1 1 64 64 ASP HA H 1 4.66 0.02 . 1 . . . . . . . . 4524 1 482 . 1 1 64 64 ASP HB2 H 1 2.79 0.02 . 2 . . . . . . . . 4524 1 483 . 1 1 64 64 ASP HB3 H 1 2.60 0.02 . 2 . . . . . . . . 4524 1 484 . 1 1 65 65 THR N N 15 113.0 .2 . 1 . . . . . . . . 4524 1 485 . 1 1 65 65 THR H H 1 7.32 0.02 . 1 . . . . . . . . 4524 1 486 . 1 1 65 65 THR HA H 1 4.65 0.02 . 1 . . . . . . . . 4524 1 487 . 1 1 65 65 THR HB H 1 4.02 0.02 . 1 . . . . . . . . 4524 1 488 . 1 1 65 65 THR HG21 H 1 1.16 0.02 . 1 . . . . . . . . 4524 1 489 . 1 1 65 65 THR HG22 H 1 1.16 0.02 . 1 . . . . . . . . 4524 1 490 . 1 1 65 65 THR HG23 H 1 1.16 0.02 . 1 . . . . . . . . 4524 1 491 . 1 1 66 66 LEU N N 15 120.6 .2 . 1 . . . . . . . . 4524 1 492 . 1 1 66 66 LEU H H 1 7.65 0.02 . 1 . . . . . . . . 4524 1 493 . 1 1 66 66 LEU HA H 1 4.18 0.02 . 1 . . . . . . . . 4524 1 494 . 1 1 66 66 LEU HB2 H 1 1.25 0.02 . 2 . . . . . . . . 4524 1 495 . 1 1 66 66 LEU HB3 H 1 0.78 0.02 . 2 . . . . . . . . 4524 1 496 . 1 1 66 66 LEU HG H 1 0.49 0.02 . 1 . . . . . . . . 4524 1 497 . 1 1 66 66 LEU HD11 H 1 -0.02 0.02 . 2 . . . . . . . . 4524 1 498 . 1 1 66 66 LEU HD12 H 1 -0.02 0.02 . 2 . . . . . . . . 4524 1 499 . 1 1 66 66 LEU HD13 H 1 -0.02 0.02 . 2 . . . . . . . . 4524 1 500 . 1 1 66 66 LEU HD21 H 1 0.61 0.02 . 2 . . . . . . . . 4524 1 501 . 1 1 66 66 LEU HD22 H 1 0.61 0.02 . 2 . . . . . . . . 4524 1 502 . 1 1 66 66 LEU HD23 H 1 0.61 0.02 . 2 . . . . . . . . 4524 1 503 . 1 1 68 68 TYR N N 15 122.3 .2 . 1 . . . . . . . . 4524 1 504 . 1 1 68 68 TYR H H 1 8.46 0.02 . 1 . . . . . . . . 4524 1 505 . 1 1 68 68 TYR HB2 H 1 2.75 0.02 . 2 . . . . . . . . 4524 1 506 . 1 1 68 68 TYR HB3 H 1 2.87 0.02 . 2 . . . . . . . . 4524 1 507 . 1 1 68 68 TYR HD1 H 1 7.10 0.02 . 1 . . . . . . . . 4524 1 508 . 1 1 68 68 TYR HD2 H 1 7.10 0.02 . 1 . . . . . . . . 4524 1 509 . 1 1 68 68 TYR HE1 H 1 6.83 0.02 . 1 . . . . . . . . 4524 1 510 . 1 1 68 68 TYR HE2 H 1 6.83 0.02 . 1 . . . . . . . . 4524 1 stop_ save_