data_11531 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11531 _Entry.Title ; Solution structure of the chitin-binding domain of Chi18aC from Streptomyces coelicolor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-08-26 _Entry.Accession_date 2013-08-26 _Entry.Last_release_date 2014-08-25 _Entry.Original_release_date 2014-08-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1.1.44 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 30 STRUCTURES' _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 Akiko Okumura . . . 11531 2 Michio Uemura . . . 11531 3 Nobuaki Yamada . . . 11531 4 Eriko Chikaishi . . . 11531 5 Tomoyo Takai . . . 11531 6 Sachiko Yoshio . . . 11531 7 Keiko Akagi . . . 11531 8 Junji Morita . . . 11531 9 Young-Ho Lee . . . 11531 10 Daisuke Yokogawa . . . 11531 11 Kazushi Suzuki . . . 11531 12 Takeshi Watanabe . . . 11531 13 Takahisa Ikegami . . . 11531 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 11531 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID chitinase . 11531 'chitin-binding domain' . 11531 nmr . 11531 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11531 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 354 11531 '15N chemical shifts' 99 11531 '1H chemical shifts' 528 11531 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 . . 2014-08-25 2013-08-26 original author . 11531 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2RTT 'BMRB Entry Tracking System' 11531 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11531 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution structure of the Chitin-binding domain of chitinase Chi18aC from Streptomyces coelicolor' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _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 . 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 Akiko Okumura . . . 11531 1 2 Michio Uemura . . . 11531 1 3 Nobuaki Yamada . . . 11531 1 4 Eriko Chikaishi . . . 11531 1 5 Tomoyo Takai . . . 11531 1 6 Sachiko Yoshio . . . 11531 1 7 Keiko Akagi . . . 11531 1 8 Junji Morita . . . 11531 1 9 Young-Ho Lee . . . 11531 1 10 Daisuke Yokogawa . . . 11531 1 11 Kazushi Suzuki . . . 11531 1 12 Takeshi Watanabe . . . 11531 1 13 Takahisa Ikegami . . . 11531 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11531 _Assembly.ID 1 _Assembly.Name 'the chitin-binding domain of Chi18aC from Streptomyces coelicolor' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _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 Chi18aC_CBD 1 $Chi18aC_CBD A . yes native no no . . . 11531 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2RTT . . . . 'Structure from this entry' . 11531 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Chi18aC_CBD _Entity.Sf_category entity _Entity.Sf_framecode Chi18aC_CBD _Entity.Entry_ID 11531 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Chi18aC_CBD _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ATSATATFAKTSDWGTGFGG SWTVKNTGTTSLSSWTVEWD FPTGTKVTSAWDATVTNSGD HWTAKNVGWNGTLAPGASVS FGFNGSGPGSPSNCKLNGGS CDGTS ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 105 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10609.385 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2RTT . "Solution Structure Of The Chitin-binding Domain Of Chi18ac From Streptomyces Coelicolor" . . . . . 100.00 105 100.00 100.00 2.62e-62 . . . . 11531 1 2 no DBJ BAA02168 . "chitinase C [Streptomyces lividans]" . . . . . 100.00 619 100.00 100.00 3.55e-59 . . . . 11531 1 3 no DBJ BAA75644 . "ChiC, partial [Streptomyces coelicolor A3(2)]" . . . . . 100.00 609 100.00 100.00 2.31e-59 . . . . 11531 1 4 no EMBL CAB94547 . "chitinase C (putative secreted protein) [Streptomyces coelicolor A3(2)]" . . . . . 100.00 609 100.00 100.00 2.31e-59 . . . . 11531 1 5 no GB AAD16453 . "chitinase precursor, partial [Streptomyces coelicolor A3(2)]" . . . . . 100.00 270 100.00 100.00 1.08e-62 . . . . 11531 1 6 no GB AIJ13316 . "Chitinase C [Streptomyces lividans TK24]" . . . . . 100.00 609 100.00 100.00 2.17e-59 . . . . 11531 1 7 no GB AIV34186 . "chitinase [Streptomyces sp. CCM_MD2014]" . . . . . 100.00 609 97.14 98.10 5.60e-58 . . . . 11531 1 8 no GB EFD66692 . "chitinase C [Streptomyces lividans TK24]" . . . . . 100.00 609 100.00 100.00 2.17e-59 . . . . 11531 1 9 no GB EOY50353 . "Chitinase [Streptomyces lividans 1326]" . . . . . 100.00 609 100.00 100.00 2.17e-59 . . . . 11531 1 10 no REF NP_629515 . "chitinase C [Streptomyces coelicolor A3(2)]" . . . . . 100.00 609 100.00 100.00 2.31e-59 . . . . 11531 1 11 no REF WP_003973621 . "MULTISPECIES: chitinase [Streptomyces]" . . . . . 100.00 609 100.00 100.00 2.17e-59 . . . . 11531 1 12 no REF WP_011030211 . "MULTISPECIES: chitinase [Streptomyces]" . . . . . 100.00 609 100.00 100.00 2.31e-59 . . . . 11531 1 13 no REF WP_030187284 . "chitinase [Streptomyces violaceorubidus]" . . . . . 100.00 607 99.05 100.00 4.74e-59 . . . . 11531 1 14 no REF WP_052840663 . "chitinase [Streptomyces aureofaciens]" . . . . . 100.00 609 98.10 98.10 3.27e-58 . . . . 11531 1 15 no SP P36909 . "RecName: Full=Chitinase C; Flags: Precursor" . . . . . 100.00 619 100.00 100.00 3.55e-59 . . . . 11531 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 ALA . 11531 1 2 2 THR . 11531 1 3 3 SER . 11531 1 4 4 ALA . 11531 1 5 5 THR . 11531 1 6 6 ALA . 11531 1 7 7 THR . 11531 1 8 8 PHE . 11531 1 9 9 ALA . 11531 1 10 10 LYS . 11531 1 11 11 THR . 11531 1 12 12 SER . 11531 1 13 13 ASP . 11531 1 14 14 TRP . 11531 1 15 15 GLY . 11531 1 16 16 THR . 11531 1 17 17 GLY . 11531 1 18 18 PHE . 11531 1 19 19 GLY . 11531 1 20 20 GLY . 11531 1 21 21 SER . 11531 1 22 22 TRP . 11531 1 23 23 THR . 11531 1 24 24 VAL . 11531 1 25 25 LYS . 11531 1 26 26 ASN . 11531 1 27 27 THR . 11531 1 28 28 GLY . 11531 1 29 29 THR . 11531 1 30 30 THR . 11531 1 31 31 SER . 11531 1 32 32 LEU . 11531 1 33 33 SER . 11531 1 34 34 SER . 11531 1 35 35 TRP . 11531 1 36 36 THR . 11531 1 37 37 VAL . 11531 1 38 38 GLU . 11531 1 39 39 TRP . 11531 1 40 40 ASP . 11531 1 41 41 PHE . 11531 1 42 42 PRO . 11531 1 43 43 THR . 11531 1 44 44 GLY . 11531 1 45 45 THR . 11531 1 46 46 LYS . 11531 1 47 47 VAL . 11531 1 48 48 THR . 11531 1 49 49 SER . 11531 1 50 50 ALA . 11531 1 51 51 TRP . 11531 1 52 52 ASP . 11531 1 53 53 ALA . 11531 1 54 54 THR . 11531 1 55 55 VAL . 11531 1 56 56 THR . 11531 1 57 57 ASN . 11531 1 58 58 SER . 11531 1 59 59 GLY . 11531 1 60 60 ASP . 11531 1 61 61 HIS . 11531 1 62 62 TRP . 11531 1 63 63 THR . 11531 1 64 64 ALA . 11531 1 65 65 LYS . 11531 1 66 66 ASN . 11531 1 67 67 VAL . 11531 1 68 68 GLY . 11531 1 69 69 TRP . 11531 1 70 70 ASN . 11531 1 71 71 GLY . 11531 1 72 72 THR . 11531 1 73 73 LEU . 11531 1 74 74 ALA . 11531 1 75 75 PRO . 11531 1 76 76 GLY . 11531 1 77 77 ALA . 11531 1 78 78 SER . 11531 1 79 79 VAL . 11531 1 80 80 SER . 11531 1 81 81 PHE . 11531 1 82 82 GLY . 11531 1 83 83 PHE . 11531 1 84 84 ASN . 11531 1 85 85 GLY . 11531 1 86 86 SER . 11531 1 87 87 GLY . 11531 1 88 88 PRO . 11531 1 89 89 GLY . 11531 1 90 90 SER . 11531 1 91 91 PRO . 11531 1 92 92 SER . 11531 1 93 93 ASN . 11531 1 94 94 CYS . 11531 1 95 95 LYS . 11531 1 96 96 LEU . 11531 1 97 97 ASN . 11531 1 98 98 GLY . 11531 1 99 99 GLY . 11531 1 100 100 SER . 11531 1 101 101 CYS . 11531 1 102 102 ASP . 11531 1 103 103 GLY . 11531 1 104 104 THR . 11531 1 105 105 SER . 11531 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 . ALA 1 1 11531 1 . THR 2 2 11531 1 . SER 3 3 11531 1 . ALA 4 4 11531 1 . THR 5 5 11531 1 . ALA 6 6 11531 1 . THR 7 7 11531 1 . PHE 8 8 11531 1 . ALA 9 9 11531 1 . LYS 10 10 11531 1 . THR 11 11 11531 1 . SER 12 12 11531 1 . ASP 13 13 11531 1 . TRP 14 14 11531 1 . GLY 15 15 11531 1 . THR 16 16 11531 1 . GLY 17 17 11531 1 . PHE 18 18 11531 1 . GLY 19 19 11531 1 . GLY 20 20 11531 1 . SER 21 21 11531 1 . TRP 22 22 11531 1 . THR 23 23 11531 1 . VAL 24 24 11531 1 . LYS 25 25 11531 1 . ASN 26 26 11531 1 . THR 27 27 11531 1 . GLY 28 28 11531 1 . THR 29 29 11531 1 . THR 30 30 11531 1 . SER 31 31 11531 1 . LEU 32 32 11531 1 . SER 33 33 11531 1 . SER 34 34 11531 1 . TRP 35 35 11531 1 . THR 36 36 11531 1 . VAL 37 37 11531 1 . GLU 38 38 11531 1 . TRP 39 39 11531 1 . ASP 40 40 11531 1 . PHE 41 41 11531 1 . PRO 42 42 11531 1 . THR 43 43 11531 1 . GLY 44 44 11531 1 . THR 45 45 11531 1 . LYS 46 46 11531 1 . VAL 47 47 11531 1 . THR 48 48 11531 1 . SER 49 49 11531 1 . ALA 50 50 11531 1 . TRP 51 51 11531 1 . ASP 52 52 11531 1 . ALA 53 53 11531 1 . THR 54 54 11531 1 . VAL 55 55 11531 1 . THR 56 56 11531 1 . ASN 57 57 11531 1 . SER 58 58 11531 1 . GLY 59 59 11531 1 . ASP 60 60 11531 1 . HIS 61 61 11531 1 . TRP 62 62 11531 1 . THR 63 63 11531 1 . ALA 64 64 11531 1 . LYS 65 65 11531 1 . ASN 66 66 11531 1 . VAL 67 67 11531 1 . GLY 68 68 11531 1 . TRP 69 69 11531 1 . ASN 70 70 11531 1 . GLY 71 71 11531 1 . THR 72 72 11531 1 . LEU 73 73 11531 1 . ALA 74 74 11531 1 . PRO 75 75 11531 1 . GLY 76 76 11531 1 . ALA 77 77 11531 1 . SER 78 78 11531 1 . VAL 79 79 11531 1 . SER 80 80 11531 1 . PHE 81 81 11531 1 . GLY 82 82 11531 1 . PHE 83 83 11531 1 . ASN 84 84 11531 1 . GLY 85 85 11531 1 . SER 86 86 11531 1 . GLY 87 87 11531 1 . PRO 88 88 11531 1 . GLY 89 89 11531 1 . SER 90 90 11531 1 . PRO 91 91 11531 1 . SER 92 92 11531 1 . ASN 93 93 11531 1 . CYS 94 94 11531 1 . LYS 95 95 11531 1 . LEU 96 96 11531 1 . ASN 97 97 11531 1 . GLY 98 98 11531 1 . GLY 99 99 11531 1 . SER 100 100 11531 1 . CYS 101 101 11531 1 . ASP 102 102 11531 1 . GLY 103 103 11531 1 . THR 104 104 11531 1 . SER 105 105 11531 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 11531 _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 $Chi18aC_CBD . 1902 organism . 'Streptomyces coelicolor' 'Streptomyces coelicolor' . . Bacteria . Streptomyces coelicolor . . . . . . . . . . . . . . . . . . . . . 11531 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 11531 _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 $Chi18aC_CBD . 'recombinant technology' 'Escherichia coli' 'E. coli' . 562 Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET22b . . . . . . 11531 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11531 _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 Chi18aC_CBD [U-15N] . . 1 $Chi18aC_CBD . protein 1.1 . . mM . . . . 11531 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 11531 1 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 11531 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 11531 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 11531 1 6 D2O [U-2H] . . . . . . 10 . . % . . . . 11531 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 11531 _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 Chi18aC_CBD '[U-13C; U-15N]' . . 1 $Chi18aC_CBD . protein 0.64 . . mM . . . . 11531 2 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 11531 2 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 11531 2 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 11531 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 11531 2 6 D2O [U-2H] . . . . . . 10 . . % . . . . 11531 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 11531 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 Chi18aC_CBD '[U-13C; U-15N]' . . 1 $Chi18aC_CBD . protein 0.71 . . mM . . . . 11531 3 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 11531 3 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 11531 3 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 11531 3 5 D2O [U-2H] . . . . . . 100 . . % . . . . 11531 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 11531 _Sample.ID 4 _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 Chi18aC_CBD '[U-15% 13C; U-15N]' . . 1 $Chi18aC_CBD . protein 0.37 . . mM . . . . 11531 4 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 11531 4 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 11531 4 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 11531 4 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 11531 4 6 D2O [U-2H] . . . . . . 10 . . % . . . . 11531 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 11531 _Sample.ID 5 _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 Chi18aC_CBD 'natural abundance' . . 1 $Chi18aC_CBD . protein 1.0 . . mM . . . . 11531 5 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 11531 5 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 11531 5 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 11531 5 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 11531 5 6 D2O [U-2H] . . . . . . 10 . . % . . . . 11531 5 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 11531 _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 . pH 11531 1 pressure 1 . atm 11531 1 temperature 303 . K 11531 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11531 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 11531 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11531 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 11531 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 11531 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11531 2 'data analysis' 11531 2 'peak picking' 11531 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 11531 _Software.ID 3 _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' . . 11531 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11531 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 11531 _Software.ID 4 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 11531 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 11531 4 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 11531 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 11531 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 11531 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 11531 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 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 11531 _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 Bruker DRX . 500 . . . 11531 1 2 spectrometer_2 Bruker DRX . 600 . . . 11531 1 3 spectrometer_3 Bruker DRX . 800 . . . 11531 1 4 spectrometer_4 Bruker Avance . 400 . . . 11531 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 11531 _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 . . . . . . . . . . . . . . . . 11531 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11531 1 3 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11531 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11531 1 5 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11531 1 6 '3D HN(CA)CO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11531 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11531 1 8 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11531 1 9 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11531 1 10 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 11531 1 11 '3D C(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11531 1 12 '3D H(CCO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11531 1 13 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11531 1 14 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 11531 1 15 '2D DQF-COSY' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11531 1 16 '2D 1H-1H NOESY' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11531 1 17 '3D 1H-15N NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11531 1 18 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11531 1 19 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11531 1 20 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11531 1 21 '4D H(CCO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 11531 1 22 '3D HCCH-TOCSY aromatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 11531 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 11531 _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 water protons . . . . ppm 4.725 internal indirect 0.251449530 . . . . . . . . . 11531 1 H 1 water protons . . . . ppm 4.725 internal direct 1 . . . . . . . . . 11531 1 N 15 water protons . . . . ppm 4.725 internal indirect 0.101329118 . . . . . . . . . 11531 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 11531 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _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 . _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 '2D 1H-15N HSQC' 1 $sample_1 isotropic 11531 1 2 '2D 1H-15N HSQC' 2 $sample_2 isotropic 11531 1 3 '3D HNCACB' 2 $sample_2 isotropic 11531 1 4 '3D CBCA(CO)NH' 2 $sample_2 isotropic 11531 1 5 '3D HNCO' 2 $sample_2 isotropic 11531 1 6 '3D HN(CA)CO' 2 $sample_2 isotropic 11531 1 7 '3D HBHA(CO)NH' 2 $sample_2 isotropic 11531 1 8 '3D 1H-15N TOCSY' 1 $sample_1 isotropic 11531 1 9 '2D 1H-13C HSQC' 2 $sample_2 isotropic 11531 1 11 '3D C(CO)NH' 2 $sample_2 isotropic 11531 1 12 '3D H(CCO)NH' 2 $sample_2 isotropic 11531 1 13 '3D 1H-15N NOESY' 1 $sample_1 isotropic 11531 1 15 '2D DQF-COSY' 5 $sample_5 isotropic 11531 1 16 '2D 1H-1H NOESY' 5 $sample_5 isotropic 11531 1 18 '3D 1H-13C NOESY' 2 $sample_2 isotropic 11531 1 19 '2D 1H-15N HSQC' 3 $sample_3 isotropic 11531 1 20 '3D 1H-13C NOESY aromatic' 3 $sample_3 isotropic 11531 1 21 '4D H(CCO)NH' 2 $sample_2 isotropic 11531 1 22 '3D HCCH-TOCSY aromatic' 3 $sample_3 isotropic 11531 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 THR HA H 1 4.707 . . . . . . A 2 THR HA . 11531 1 2 . 1 1 2 2 THR HB H 1 4.112 . . . . . . A 2 THR HB . 11531 1 3 . 1 1 2 2 THR C C 13 174.103 . . . . . . A 2 THR C . 11531 1 4 . 1 1 2 2 THR CA C 13 61.865 . . . . . . A 2 THR CA . 11531 1 5 . 1 1 2 2 THR CB C 13 69.96 . . . . . . A 2 THR CB . 11531 1 6 . 1 1 3 3 SER H H 1 8.707 . . . . . . A 3 SER H . 11531 1 7 . 1 1 3 3 SER HA H 1 4.518 . . . . . . A 3 SER HA . 11531 1 8 . 1 1 3 3 SER HB2 H 1 3.766 . . . . . . A 3 SER HB2 . 11531 1 9 . 1 1 3 3 SER HB3 H 1 3.766 . . . . . . A 3 SER HB3 . 11531 1 10 . 1 1 3 3 SER C C 13 171.703 . . . . . . A 3 SER C . 11531 1 11 . 1 1 3 3 SER CA C 13 58.179 . . . . . . A 3 SER CA . 11531 1 12 . 1 1 3 3 SER CB C 13 64.47 . . . . . . A 3 SER CB . 11531 1 13 . 1 1 3 3 SER N N 15 120.447 . . . . . . A 3 SER N . 11531 1 14 . 1 1 4 4 ALA H H 1 7.887 . . . . . . A 4 ALA H . 11531 1 15 . 1 1 4 4 ALA HA H 1 5.28 . . . . . . A 4 ALA HA . 11531 1 16 . 1 1 4 4 ALA HB1 H 1 1.344 . . . . . . A 4 ALA HB1 . 11531 1 17 . 1 1 4 4 ALA HB2 H 1 1.344 . . . . . . A 4 ALA HB2 . 11531 1 18 . 1 1 4 4 ALA HB3 H 1 1.344 . . . . . . A 4 ALA HB3 . 11531 1 19 . 1 1 4 4 ALA C C 13 175.06 . . . . . . A 4 ALA C . 11531 1 20 . 1 1 4 4 ALA CA C 13 51.977 . . . . . . A 4 ALA CA . 11531 1 21 . 1 1 4 4 ALA CB C 13 22.397 . . . . . . A 4 ALA CB . 11531 1 22 . 1 1 4 4 ALA N N 15 122.193 . . . . . . A 4 ALA N . 11531 1 23 . 1 1 5 5 THR H H 1 8.894 . . . . . . A 5 THR H . 11531 1 24 . 1 1 5 5 THR HA H 1 4.679 . . . . . . A 5 THR HA . 11531 1 25 . 1 1 5 5 THR HB H 1 4.336 . . . . . . A 5 THR HB . 11531 1 26 . 1 1 5 5 THR HG21 H 1 1.015 . . . . . . A 5 THR HG21 . 11531 1 27 . 1 1 5 5 THR HG22 H 1 1.015 . . . . . . A 5 THR HG22 . 11531 1 28 . 1 1 5 5 THR HG23 H 1 1.015 . . . . . . A 5 THR HG23 . 11531 1 29 . 1 1 5 5 THR C C 13 173.502 . . . . . . A 5 THR C . 11531 1 30 . 1 1 5 5 THR CA C 13 59.079 . . . . . . A 5 THR CA . 11531 1 31 . 1 1 5 5 THR CB C 13 72.553 . . . . . . A 5 THR CB . 11531 1 32 . 1 1 5 5 THR CG2 C 13 21.108 . . . . . . A 5 THR CG2 . 11531 1 33 . 1 1 5 5 THR N N 15 108.635 . . . . . . A 5 THR N . 11531 1 34 . 1 1 6 6 ALA H H 1 8.965 . . . . . . A 6 ALA H . 11531 1 35 . 1 1 6 6 ALA HA H 1 5.727 . . . . . . A 6 ALA HA . 11531 1 36 . 1 1 6 6 ALA HB1 H 1 1.443 . . . . . . A 6 ALA HB1 . 11531 1 37 . 1 1 6 6 ALA HB2 H 1 1.443 . . . . . . A 6 ALA HB2 . 11531 1 38 . 1 1 6 6 ALA HB3 H 1 1.443 . . . . . . A 6 ALA HB3 . 11531 1 39 . 1 1 6 6 ALA C C 13 176.332 . . . . . . A 6 ALA C . 11531 1 40 . 1 1 6 6 ALA CA C 13 50.952 . . . . . . A 6 ALA CA . 11531 1 41 . 1 1 6 6 ALA CB C 13 22.278 . . . . . . A 6 ALA CB . 11531 1 42 . 1 1 6 6 ALA N N 15 121.997 . . . . . . A 6 ALA N . 11531 1 43 . 1 1 7 7 THR H H 1 8.782 . . . . . . A 7 THR H . 11531 1 44 . 1 1 7 7 THR HA H 1 4.683 . . . . . . A 7 THR HA . 11531 1 45 . 1 1 7 7 THR HB H 1 3.857 . . . . . . A 7 THR HB . 11531 1 46 . 1 1 7 7 THR HG21 H 1 1.165 . . . . . . A 7 THR HG21 . 11531 1 47 . 1 1 7 7 THR HG22 H 1 1.165 . . . . . . A 7 THR HG22 . 11531 1 48 . 1 1 7 7 THR HG23 H 1 1.165 . . . . . . A 7 THR HG23 . 11531 1 49 . 1 1 7 7 THR C C 13 172.546 . . . . . . A 7 THR C . 11531 1 50 . 1 1 7 7 THR CA C 13 61.343 . . . . . . A 7 THR CA . 11531 1 51 . 1 1 7 7 THR CB C 13 71.84 . . . . . . A 7 THR CB . 11531 1 52 . 1 1 7 7 THR CG2 C 13 21.31 . . . . . . A 7 THR CG2 . 11531 1 53 . 1 1 7 7 THR N N 15 116.031 . . . . . . A 7 THR N . 11531 1 54 . 1 1 8 8 PHE H H 1 8.838 . . . . . . A 8 PHE H . 11531 1 55 . 1 1 8 8 PHE HA H 1 4.388 . . . . . . A 8 PHE HA . 11531 1 56 . 1 1 8 8 PHE HB2 H 1 1.795 . . . . . . A 8 PHE HB2 . 11531 1 57 . 1 1 8 8 PHE HB3 H 1 0.416 . . . . . . A 8 PHE HB3 . 11531 1 58 . 1 1 8 8 PHE C C 13 173.58 . . . . . . A 8 PHE C . 11531 1 59 . 1 1 8 8 PHE CA C 13 56.043 . . . . . . A 8 PHE CA . 11531 1 60 . 1 1 8 8 PHE CB C 13 39.821 . . . . . . A 8 PHE CB . 11531 1 61 . 1 1 8 8 PHE N N 15 130.245 . . . . . . A 8 PHE N . 11531 1 62 . 1 1 9 9 ALA H H 1 7.365 . . . . . . A 9 ALA H . 11531 1 63 . 1 1 9 9 ALA HA H 1 3.76 . . . . . . A 9 ALA HA . 11531 1 64 . 1 1 9 9 ALA HB1 H 1 0.823 . . . . . . A 9 ALA HB1 . 11531 1 65 . 1 1 9 9 ALA HB2 H 1 0.823 . . . . . . A 9 ALA HB2 . 11531 1 66 . 1 1 9 9 ALA HB3 H 1 0.823 . . . . . . A 9 ALA HB3 . 11531 1 67 . 1 1 9 9 ALA C C 13 174.23 . . . . . . A 9 ALA C . 11531 1 68 . 1 1 9 9 ALA CA C 13 50.963 . . . . . . A 9 ALA CA . 11531 1 69 . 1 1 9 9 ALA CB C 13 21.877 . . . . . . A 9 ALA CB . 11531 1 70 . 1 1 9 9 ALA N N 15 128.925 . . . . . . A 9 ALA N . 11531 1 71 . 1 1 10 10 LYS H H 1 8.033 . . . . . . A 10 LYS H . 11531 1 72 . 1 1 10 10 LYS HA H 1 4.557 . . . . . . A 10 LYS HA . 11531 1 73 . 1 1 10 10 LYS HB2 H 1 1.535 . . . . . . A 10 LYS HB2 . 11531 1 74 . 1 1 10 10 LYS HB3 H 1 1.09 . . . . . . A 10 LYS HB3 . 11531 1 75 . 1 1 10 10 LYS HG2 H 1 1.457 . . . . . . A 10 LYS HG2 . 11531 1 76 . 1 1 10 10 LYS HG3 H 1 1.076 . . . . . . A 10 LYS HG3 . 11531 1 77 . 1 1 10 10 LYS HD2 H 1 1.24 . . . . . . A 10 LYS HD2 . 11531 1 78 . 1 1 10 10 LYS HD3 H 1 1.574 . . . . . . A 10 LYS HD3 . 11531 1 79 . 1 1 10 10 LYS HE2 H 1 2.467 . . . . . . A 10 LYS HE2 . 11531 1 80 . 1 1 10 10 LYS C C 13 177.213 . . . . . . A 10 LYS C . 11531 1 81 . 1 1 10 10 LYS CA C 13 55.915 . . . . . . A 10 LYS CA . 11531 1 82 . 1 1 10 10 LYS CB C 13 32.18 . . . . . . A 10 LYS CB . 11531 1 83 . 1 1 10 10 LYS CG C 13 26.65 . . . . . . A 10 LYS CG . 11531 1 84 . 1 1 10 10 LYS CD C 13 29.8 . . . . . . A 10 LYS CD . 11531 1 85 . 1 1 10 10 LYS CE C 13 41.464 . . . . . . A 10 LYS CE . 11531 1 86 . 1 1 10 10 LYS N N 15 120.62 . . . . . . A 10 LYS N . 11531 1 87 . 1 1 11 11 THR H H 1 8.588 . . . . . . A 11 THR H . 11531 1 88 . 1 1 11 11 THR HA H 1 4.226 . . . . . . A 11 THR HA . 11531 1 89 . 1 1 11 11 THR HB H 1 4.065 . . . . . . A 11 THR HB . 11531 1 90 . 1 1 11 11 THR HG21 H 1 0.928 . . . . . . A 11 THR HG21 . 11531 1 91 . 1 1 11 11 THR HG22 H 1 0.928 . . . . . . A 11 THR HG22 . 11531 1 92 . 1 1 11 11 THR HG23 H 1 0.928 . . . . . . A 11 THR HG23 . 11531 1 93 . 1 1 11 11 THR C C 13 175.125 . . . . . . A 11 THR C . 11531 1 94 . 1 1 11 11 THR CA C 13 62.547 . . . . . . A 11 THR CA . 11531 1 95 . 1 1 11 11 THR CB C 13 68.71 . . . . . . A 11 THR CB . 11531 1 96 . 1 1 11 11 THR CG2 C 13 22.032 . . . . . . A 11 THR CG2 . 11531 1 97 . 1 1 11 11 THR N N 15 118.599 . . . . . . A 11 THR N . 11531 1 98 . 1 1 12 12 SER H H 1 7.726 . . . . . . A 12 SER H . 11531 1 99 . 1 1 12 12 SER HA H 1 4.56 . . . . . . A 12 SER HA . 11531 1 100 . 1 1 12 12 SER HB2 H 1 3.994 . . . . . . A 12 SER HB2 . 11531 1 101 . 1 1 12 12 SER HB3 H 1 3.994 . . . . . . A 12 SER HB3 . 11531 1 102 . 1 1 12 12 SER C C 13 173 . . . . . . A 12 SER C . 11531 1 103 . 1 1 12 12 SER CA C 13 58.35 . . . . . . A 12 SER CA . 11531 1 104 . 1 1 12 12 SER CB C 13 65 . . . . . . A 12 SER CB . 11531 1 105 . 1 1 12 12 SER N N 15 114.285 . . . . . . A 12 SER N . 11531 1 106 . 1 1 13 13 ASP H H 1 8.629 . . . . . . A 13 ASP H . 11531 1 107 . 1 1 13 13 ASP HA H 1 4.72 . . . . . . A 13 ASP HA . 11531 1 108 . 1 1 13 13 ASP HB2 H 1 2.798 . . . . . . A 13 ASP HB2 . 11531 1 109 . 1 1 13 13 ASP HB3 H 1 2.409 . . . . . . A 13 ASP HB3 . 11531 1 110 . 1 1 13 13 ASP C C 13 175.157 . . . . . . A 13 ASP C . 11531 1 111 . 1 1 13 13 ASP CA C 13 54.702 . . . . . . A 13 ASP CA . 11531 1 112 . 1 1 13 13 ASP CB C 13 43.446 . . . . . . A 13 ASP CB . 11531 1 113 . 1 1 13 13 ASP N N 15 120.957 . . . . . . A 13 ASP N . 11531 1 114 . 1 1 14 14 TRP H H 1 8.213 . . . . . . A 14 TRP H . 11531 1 115 . 1 1 14 14 TRP HA H 1 5.282 . . . . . . A 14 TRP HA . 11531 1 116 . 1 1 14 14 TRP HB2 H 1 3.628 . . . . . . A 14 TRP HB2 . 11531 1 117 . 1 1 14 14 TRP HB3 H 1 3.164 . . . . . . A 14 TRP HB3 . 11531 1 118 . 1 1 14 14 TRP HD1 H 1 5.28 . . . . . . A 14 TRP HD1 . 11531 1 119 . 1 1 14 14 TRP C C 13 177.337 . . . . . . A 14 TRP C . 11531 1 120 . 1 1 14 14 TRP CA C 13 56.231 . . . . . . A 14 TRP CA . 11531 1 121 . 1 1 14 14 TRP CB C 13 27.474 . . . . . . A 14 TRP CB . 11531 1 122 . 1 1 14 14 TRP N N 15 124.732 . . . . . . A 14 TRP N . 11531 1 123 . 1 1 15 15 GLY H H 1 9.084 . . . . . . A 15 GLY H . 11531 1 124 . 1 1 15 15 GLY HA2 H 1 4.597 . . . . . . A 15 GLY HA2 . 11531 1 125 . 1 1 15 15 GLY HA3 H 1 3.553 . . . . . . A 15 GLY HA3 . 11531 1 126 . 1 1 15 15 GLY C C 13 176.267 . . . . . . A 15 GLY C . 11531 1 127 . 1 1 15 15 GLY CA C 13 47.446 . . . . . . A 15 GLY CA . 11531 1 128 . 1 1 15 15 GLY N N 15 114.928 . . . . . . A 15 GLY N . 11531 1 129 . 1 1 16 16 THR H H 1 8.023 . . . . . . A 16 THR H . 11531 1 130 . 1 1 16 16 THR HA H 1 4.578 . . . . . . A 16 THR HA . 11531 1 131 . 1 1 16 16 THR HB H 1 4.224 . . . . . . A 16 THR HB . 11531 1 132 . 1 1 16 16 THR HG21 H 1 1.368 . . . . . . A 16 THR HG21 . 11531 1 133 . 1 1 16 16 THR HG22 H 1 1.368 . . . . . . A 16 THR HG22 . 11531 1 134 . 1 1 16 16 THR HG23 H 1 1.368 . . . . . . A 16 THR HG23 . 11531 1 135 . 1 1 16 16 THR C C 13 174.537 . . . . . . A 16 THR C . 11531 1 136 . 1 1 16 16 THR CA C 13 61.534 . . . . . . A 16 THR CA . 11531 1 137 . 1 1 16 16 THR CB C 13 68.67 . . . . . . A 16 THR CB . 11531 1 138 . 1 1 16 16 THR CG2 C 13 22.359 . . . . . . A 16 THR CG2 . 11531 1 139 . 1 1 16 16 THR N N 15 110.921 . . . . . . A 16 THR N . 11531 1 140 . 1 1 17 17 GLY H H 1 6.811 . . . . . . A 17 GLY H . 11531 1 141 . 1 1 17 17 GLY HA2 H 1 4.076 . . . . . . A 17 GLY HA2 . 11531 1 142 . 1 1 17 17 GLY HA3 H 1 3.684 . . . . . . A 17 GLY HA3 . 11531 1 143 . 1 1 17 17 GLY C C 13 168.235 . . . . . . A 17 GLY C . 11531 1 144 . 1 1 17 17 GLY CA C 13 45.035 . . . . . . A 17 GLY CA . 11531 1 145 . 1 1 17 17 GLY N N 15 110.79 . . . . . . A 17 GLY N . 11531 1 146 . 1 1 18 18 PHE H H 1 7.28 . . . . . . A 18 PHE H . 11531 1 147 . 1 1 18 18 PHE HA H 1 3.992 . . . . . . A 18 PHE HA . 11531 1 148 . 1 1 18 18 PHE HB2 H 1 3.156 . . . . . . A 18 PHE HB2 . 11531 1 149 . 1 1 18 18 PHE HB3 H 1 2.957 . . . . . . A 18 PHE HB3 . 11531 1 150 . 1 1 18 18 PHE C C 13 172.329 . . . . . . A 18 PHE C . 11531 1 151 . 1 1 18 18 PHE CA C 13 55.81 . . . . . . A 18 PHE CA . 11531 1 152 . 1 1 18 18 PHE CB C 13 40.497 . . . . . . A 18 PHE CB . 11531 1 153 . 1 1 18 18 PHE N N 15 113.484 . . . . . . A 18 PHE N . 11531 1 154 . 1 1 19 19 GLY H H 1 8.506 . . . . . . A 19 GLY H . 11531 1 155 . 1 1 19 19 GLY HA2 H 1 5.133 . . . . . . A 19 GLY HA2 . 11531 1 156 . 1 1 19 19 GLY HA3 H 1 3.699 . . . . . . A 19 GLY HA3 . 11531 1 157 . 1 1 19 19 GLY C C 13 173.78 . . . . . . A 19 GLY C . 11531 1 158 . 1 1 19 19 GLY CA C 13 44.326 . . . . . . A 19 GLY CA . 11531 1 159 . 1 1 19 19 GLY N N 15 108.841 . . . . . . A 19 GLY N . 11531 1 160 . 1 1 20 20 GLY H H 1 8.943 . . . . . . A 20 GLY H . 11531 1 161 . 1 1 20 20 GLY HA2 H 1 4.713 . . . . . . A 20 GLY HA2 . 11531 1 162 . 1 1 20 20 GLY HA3 H 1 2.619 . . . . . . A 20 GLY HA3 . 11531 1 163 . 1 1 20 20 GLY C C 13 171.911 . . . . . . A 20 GLY C . 11531 1 164 . 1 1 20 20 GLY CA C 13 43.96 . . . . . . A 20 GLY CA . 11531 1 165 . 1 1 20 20 GLY N N 15 110.642 . . . . . . A 20 GLY N . 11531 1 166 . 1 1 21 21 SER H H 1 7.971 . . . . . . A 21 SER H . 11531 1 167 . 1 1 21 21 SER HA H 1 4.952 . . . . . . A 21 SER HA . 11531 1 168 . 1 1 21 21 SER HB2 H 1 3.379 . . . . . . A 21 SER HB2 . 11531 1 169 . 1 1 21 21 SER HB3 H 1 3.379 . . . . . . A 21 SER HB3 . 11531 1 170 . 1 1 21 21 SER C C 13 172.834 . . . . . . A 21 SER C . 11531 1 171 . 1 1 21 21 SER CA C 13 56.469 . . . . . . A 21 SER CA . 11531 1 172 . 1 1 21 21 SER CB C 13 65.671 . . . . . . A 21 SER CB . 11531 1 173 . 1 1 21 21 SER N N 15 115.299 . . . . . . A 21 SER N . 11531 1 174 . 1 1 22 22 TRP H H 1 7.925 . . . . . . A 22 TRP H . 11531 1 175 . 1 1 22 22 TRP HA H 1 5.126 . . . . . . A 22 TRP HA . 11531 1 176 . 1 1 22 22 TRP HB2 H 1 2.328 . . . . . . A 22 TRP HB2 . 11531 1 177 . 1 1 22 22 TRP HB3 H 1 1.638 . . . . . . A 22 TRP HB3 . 11531 1 178 . 1 1 22 22 TRP C C 13 175.439 . . . . . . A 22 TRP C . 11531 1 179 . 1 1 22 22 TRP CA C 13 55.274 . . . . . . A 22 TRP CA . 11531 1 180 . 1 1 22 22 TRP CB C 13 33.056 . . . . . . A 22 TRP CB . 11531 1 181 . 1 1 22 22 TRP N N 15 123.284 . . . . . . A 22 TRP N . 11531 1 182 . 1 1 23 23 THR H H 1 8.866 . . . . . . A 23 THR H . 11531 1 183 . 1 1 23 23 THR HA H 1 4.955 . . . . . . A 23 THR HA . 11531 1 184 . 1 1 23 23 THR HB H 1 3.738 . . . . . . A 23 THR HB . 11531 1 185 . 1 1 23 23 THR HG21 H 1 0.981 . . . . . . A 23 THR HG21 . 11531 1 186 . 1 1 23 23 THR HG22 H 1 0.981 . . . . . . A 23 THR HG22 . 11531 1 187 . 1 1 23 23 THR HG23 H 1 0.981 . . . . . . A 23 THR HG23 . 11531 1 188 . 1 1 23 23 THR C C 13 174.306 . . . . . . A 23 THR C . 11531 1 189 . 1 1 23 23 THR CA C 13 61.664 . . . . . . A 23 THR CA . 11531 1 190 . 1 1 23 23 THR CB C 13 70.95 . . . . . . A 23 THR CB . 11531 1 191 . 1 1 23 23 THR CG2 C 13 20.886 . . . . . . A 23 THR CG2 . 11531 1 192 . 1 1 23 23 THR N N 15 116.493 . . . . . . A 23 THR N . 11531 1 193 . 1 1 24 24 VAL H H 1 9.48 . . . . . . A 24 VAL H . 11531 1 194 . 1 1 24 24 VAL HA H 1 4.94 . . . . . . A 24 VAL HA . 11531 1 195 . 1 1 24 24 VAL HB H 1 1.33 . . . . . . A 24 VAL HB . 11531 1 196 . 1 1 24 24 VAL HG11 H 1 0.404 . . . . . . A 24 VAL HG11 . 11531 1 197 . 1 1 24 24 VAL HG12 H 1 0.404 . . . . . . A 24 VAL HG12 . 11531 1 198 . 1 1 24 24 VAL HG13 H 1 0.404 . . . . . . A 24 VAL HG13 . 11531 1 199 . 1 1 24 24 VAL HG21 H 1 0.172 . . . . . . A 24 VAL HG21 . 11531 1 200 . 1 1 24 24 VAL HG22 H 1 0.172 . . . . . . A 24 VAL HG22 . 11531 1 201 . 1 1 24 24 VAL HG23 H 1 0.172 . . . . . . A 24 VAL HG23 . 11531 1 202 . 1 1 24 24 VAL C C 13 173.425 . . . . . . A 24 VAL C . 11531 1 203 . 1 1 24 24 VAL CA C 13 61.001 . . . . . . A 24 VAL CA . 11531 1 204 . 1 1 24 24 VAL CB C 13 32.714 . . . . . . A 24 VAL CB . 11531 1 205 . 1 1 24 24 VAL CG1 C 13 20.246 . . . . . . A 24 VAL CG1 . 11531 1 206 . 1 1 24 24 VAL CG2 C 13 19.706 . . . . . . A 24 VAL CG2 . 11531 1 207 . 1 1 24 24 VAL N N 15 133.019 . . . . . . A 24 VAL N . 11531 1 208 . 1 1 25 25 LYS H H 1 8.831 . . . . . . A 25 LYS H . 11531 1 209 . 1 1 25 25 LYS HA H 1 5.03 . . . . . . A 25 LYS HA . 11531 1 210 . 1 1 25 25 LYS HB2 H 1 1.779 . . . . . . A 25 LYS HB2 . 11531 1 211 . 1 1 25 25 LYS HB3 H 1 1.372 . . . . . . A 25 LYS HB3 . 11531 1 212 . 1 1 25 25 LYS HG2 H 1 1.083 . . . . . . A 25 LYS HG2 . 11531 1 213 . 1 1 25 25 LYS HG3 H 1 0.887 . . . . . . A 25 LYS HG3 . 11531 1 214 . 1 1 25 25 LYS HD2 H 1 1.27 . . . . . . A 25 LYS HD2 . 11531 1 215 . 1 1 25 25 LYS HD3 H 1 1.101 . . . . . . A 25 LYS HD3 . 11531 1 216 . 1 1 25 25 LYS HE2 H 1 2.747 . . . . . . A 25 LYS HE2 . 11531 1 217 . 1 1 25 25 LYS C C 13 174.984 . . . . . . A 25 LYS C . 11531 1 218 . 1 1 25 25 LYS CA C 13 54.239 . . . . . . A 25 LYS CA . 11531 1 219 . 1 1 25 25 LYS CB C 13 36.336 . . . . . . A 25 LYS CB . 11531 1 220 . 1 1 25 25 LYS CG C 13 25.54 . . . . . . A 25 LYS CG . 11531 1 221 . 1 1 25 25 LYS CD C 13 29.7 . . . . . . A 25 LYS CD . 11531 1 222 . 1 1 25 25 LYS CE C 13 42.32 . . . . . . A 25 LYS CE . 11531 1 223 . 1 1 25 25 LYS N N 15 126.857 . . . . . . A 25 LYS N . 11531 1 224 . 1 1 26 26 ASN H H 1 8.63 . . . . . . A 26 ASN H . 11531 1 225 . 1 1 26 26 ASN HA H 1 4.941 . . . . . . A 26 ASN HA . 11531 1 226 . 1 1 26 26 ASN HB2 H 1 3.636 . . . . . . A 26 ASN HB2 . 11531 1 227 . 1 1 26 26 ASN HB3 H 1 2.37 . . . . . . A 26 ASN HB3 . 11531 1 228 . 1 1 26 26 ASN C C 13 176.098 . . . . . . A 26 ASN C . 11531 1 229 . 1 1 26 26 ASN CA C 13 52.348 . . . . . . A 26 ASN CA . 11531 1 230 . 1 1 26 26 ASN CB C 13 38.321 . . . . . . A 26 ASN CB . 11531 1 231 . 1 1 26 26 ASN N N 15 122.151 . . . . . . A 26 ASN N . 11531 1 232 . 1 1 27 27 THR H H 1 8.199 . . . . . . A 27 THR H . 11531 1 233 . 1 1 27 27 THR HA H 1 4.539 . . . . . . A 27 THR HA . 11531 1 234 . 1 1 27 27 THR HB H 1 4.401 . . . . . . A 27 THR HB . 11531 1 235 . 1 1 27 27 THR HG21 H 1 1.069 . . . . . . A 27 THR HG21 . 11531 1 236 . 1 1 27 27 THR HG22 H 1 1.069 . . . . . . A 27 THR HG22 . 11531 1 237 . 1 1 27 27 THR HG23 H 1 1.069 . . . . . . A 27 THR HG23 . 11531 1 238 . 1 1 27 27 THR C C 13 175.043 . . . . . . A 27 THR C . 11531 1 239 . 1 1 27 27 THR CA C 13 60.954 . . . . . . A 27 THR CA . 11531 1 240 . 1 1 27 27 THR CB C 13 68.388 . . . . . . A 27 THR CB . 11531 1 241 . 1 1 27 27 THR CG2 C 13 22.424 . . . . . . A 27 THR CG2 . 11531 1 242 . 1 1 27 27 THR N N 15 117.591 . . . . . . A 27 THR N . 11531 1 243 . 1 1 28 28 GLY H H 1 8.491 . . . . . . A 28 GLY H . 11531 1 244 . 1 1 28 28 GLY HA2 H 1 4.687 . . . . . . A 28 GLY HA2 . 11531 1 245 . 1 1 28 28 GLY HA3 H 1 4.331 . . . . . . A 28 GLY HA3 . 11531 1 246 . 1 1 28 28 GLY C C 13 174.171 . . . . . . A 28 GLY C . 11531 1 247 . 1 1 28 28 GLY CA C 13 44.463 . . . . . . A 28 GLY CA . 11531 1 248 . 1 1 28 28 GLY N N 15 113.083 . . . . . . A 28 GLY N . 11531 1 249 . 1 1 29 29 THR H H 1 8.392 . . . . . . A 29 THR H . 11531 1 250 . 1 1 29 29 THR HA H 1 4.515 . . . . . . A 29 THR HA . 11531 1 251 . 1 1 29 29 THR HB H 1 4.265 . . . . . . A 29 THR HB . 11531 1 252 . 1 1 29 29 THR HG21 H 1 1.238 . . . . . . A 29 THR HG21 . 11531 1 253 . 1 1 29 29 THR HG22 H 1 1.238 . . . . . . A 29 THR HG22 . 11531 1 254 . 1 1 29 29 THR HG23 H 1 1.238 . . . . . . A 29 THR HG23 . 11531 1 255 . 1 1 29 29 THR C C 13 174.982 . . . . . . A 29 THR C . 11531 1 256 . 1 1 29 29 THR CA C 13 61.524 . . . . . . A 29 THR CA . 11531 1 257 . 1 1 29 29 THR CB C 13 69.605 . . . . . . A 29 THR CB . 11531 1 258 . 1 1 29 29 THR CG2 C 13 21.718 . . . . . . A 29 THR CG2 . 11531 1 259 . 1 1 29 29 THR N N 15 105.463 . . . . . . A 29 THR N . 11531 1 260 . 1 1 30 30 THR H H 1 7.695 . . . . . . A 30 THR H . 11531 1 261 . 1 1 30 30 THR HA H 1 4.73 . . . . . . A 30 THR HA . 11531 1 262 . 1 1 30 30 THR HB H 1 4.285 . . . . . . A 30 THR HB . 11531 1 263 . 1 1 30 30 THR HG21 H 1 1.176 . . . . . . A 30 THR HG21 . 11531 1 264 . 1 1 30 30 THR HG22 H 1 1.176 . . . . . . A 30 THR HG22 . 11531 1 265 . 1 1 30 30 THR HG23 H 1 1.176 . . . . . . A 30 THR HG23 . 11531 1 266 . 1 1 30 30 THR C C 13 174.576 . . . . . . A 30 THR C . 11531 1 267 . 1 1 30 30 THR CA C 13 59.283 . . . . . . A 30 THR CA . 11531 1 268 . 1 1 30 30 THR CB C 13 71.11 . . . . . . A 30 THR CB . 11531 1 269 . 1 1 30 30 THR CG2 C 13 21.672 . . . . . . A 30 THR CG2 . 11531 1 270 . 1 1 30 30 THR N N 15 113.005 . . . . . . A 30 THR N . 11531 1 271 . 1 1 31 31 SER H H 1 8.921 . . . . . . A 31 SER H . 11531 1 272 . 1 1 31 31 SER HA H 1 4.393 . . . . . . A 31 SER HA . 11531 1 273 . 1 1 31 31 SER HB2 H 1 4.044 . . . . . . A 31 SER HB2 . 11531 1 274 . 1 1 31 31 SER HB3 H 1 3.757 . . . . . . A 31 SER HB3 . 11531 1 275 . 1 1 31 31 SER C C 13 174 . . . . . . A 31 SER C . 11531 1 276 . 1 1 31 31 SER CA C 13 59.64 . . . . . . A 31 SER CA . 11531 1 277 . 1 1 31 31 SER CB C 13 63.48 . . . . . . A 31 SER CB . 11531 1 278 . 1 1 31 31 SER N N 15 118.5 . . . . . . A 31 SER N . 11531 1 279 . 1 1 32 32 LEU H H 1 8.444 . . . . . . A 32 LEU H . 11531 1 280 . 1 1 32 32 LEU HA H 1 4.799 . . . . . . A 32 LEU HA . 11531 1 281 . 1 1 32 32 LEU HB2 H 1 1.858 . . . . . . A 32 LEU HB2 . 11531 1 282 . 1 1 32 32 LEU HB3 H 1 0.934 . . . . . . A 32 LEU HB3 . 11531 1 283 . 1 1 32 32 LEU HG H 1 1.877 . . . . . . A 32 LEU HG . 11531 1 284 . 1 1 32 32 LEU HD11 H 1 0.94 . . . . . . A 32 LEU HD11 . 11531 1 285 . 1 1 32 32 LEU HD12 H 1 0.94 . . . . . . A 32 LEU HD12 . 11531 1 286 . 1 1 32 32 LEU HD13 H 1 0.94 . . . . . . A 32 LEU HD13 . 11531 1 287 . 1 1 32 32 LEU HD21 H 1 0.928 . . . . . . A 32 LEU HD21 . 11531 1 288 . 1 1 32 32 LEU HD22 H 1 0.928 . . . . . . A 32 LEU HD22 . 11531 1 289 . 1 1 32 32 LEU HD23 H 1 0.928 . . . . . . A 32 LEU HD23 . 11531 1 290 . 1 1 32 32 LEU C C 13 176.961 . . . . . . A 32 LEU C . 11531 1 291 . 1 1 32 32 LEU CA C 13 54.311 . . . . . . A 32 LEU CA . 11531 1 292 . 1 1 32 32 LEU CB C 13 44.366 . . . . . . A 32 LEU CB . 11531 1 293 . 1 1 32 32 LEU CG C 13 27.6 . . . . . . A 32 LEU CG . 11531 1 294 . 1 1 32 32 LEU CD1 C 13 24.998 . . . . . . A 32 LEU CD1 . 11531 1 295 . 1 1 32 32 LEU CD2 C 13 24.183 . . . . . . A 32 LEU CD2 . 11531 1 296 . 1 1 32 32 LEU N N 15 125.567 . . . . . . A 32 LEU N . 11531 1 297 . 1 1 33 33 SER H H 1 8.997 . . . . . . A 33 SER H . 11531 1 298 . 1 1 33 33 SER HA H 1 4.586 . . . . . . A 33 SER HA . 11531 1 299 . 1 1 33 33 SER HB2 H 1 3.81 . . . . . . A 33 SER HB2 . 11531 1 300 . 1 1 33 33 SER HB3 H 1 3.81 . . . . . . A 33 SER HB3 . 11531 1 301 . 1 1 33 33 SER C C 13 173.5 . . . . . . A 33 SER C . 11531 1 302 . 1 1 33 33 SER CA C 13 58.79 . . . . . . A 33 SER CA . 11531 1 303 . 1 1 33 33 SER CB C 13 64.77 . . . . . . A 33 SER CB . 11531 1 304 . 1 1 33 33 SER N N 15 115.2 . . . . . . A 33 SER N . 11531 1 305 . 1 1 34 34 SER H H 1 7.638 . . . . . . A 34 SER H . 11531 1 306 . 1 1 34 34 SER HA H 1 4.126 . . . . . . A 34 SER HA . 11531 1 307 . 1 1 34 34 SER HB2 H 1 3.82 . . . . . . A 34 SER HB2 . 11531 1 308 . 1 1 34 34 SER HB3 H 1 3.82 . . . . . . A 34 SER HB3 . 11531 1 309 . 1 1 34 34 SER C C 13 171.992 . . . . . . A 34 SER C . 11531 1 310 . 1 1 34 34 SER CA C 13 57.979 . . . . . . A 34 SER CA . 11531 1 311 . 1 1 34 34 SER CB C 13 64.932 . . . . . . A 34 SER CB . 11531 1 312 . 1 1 34 34 SER N N 15 115.024 . . . . . . A 34 SER N . 11531 1 313 . 1 1 35 35 TRP H H 1 8.188 . . . . . . A 35 TRP H . 11531 1 314 . 1 1 35 35 TRP HA H 1 5.441 . . . . . . A 35 TRP HA . 11531 1 315 . 1 1 35 35 TRP HB2 H 1 3.272 . . . . . . A 35 TRP HB2 . 11531 1 316 . 1 1 35 35 TRP HB3 H 1 3.035 . . . . . . A 35 TRP HB3 . 11531 1 317 . 1 1 35 35 TRP C C 13 174.948 . . . . . . A 35 TRP C . 11531 1 318 . 1 1 35 35 TRP CA C 13 55.75 . . . . . . A 35 TRP CA . 11531 1 319 . 1 1 35 35 TRP CB C 13 31.208 . . . . . . A 35 TRP CB . 11531 1 320 . 1 1 35 35 TRP N N 15 115.444 . . . . . . A 35 TRP N . 11531 1 321 . 1 1 36 36 THR H H 1 8.088 . . . . . . A 36 THR H . 11531 1 322 . 1 1 36 36 THR HA H 1 5.281 . . . . . . A 36 THR HA . 11531 1 323 . 1 1 36 36 THR HB H 1 4.01 . . . . . . A 36 THR HB . 11531 1 324 . 1 1 36 36 THR HG21 H 1 1.06 . . . . . . A 36 THR HG21 . 11531 1 325 . 1 1 36 36 THR HG22 H 1 1.06 . . . . . . A 36 THR HG22 . 11531 1 326 . 1 1 36 36 THR HG23 H 1 1.06 . . . . . . A 36 THR HG23 . 11531 1 327 . 1 1 36 36 THR C C 13 174.054 . . . . . . A 36 THR C . 11531 1 328 . 1 1 36 36 THR CA C 13 61.319 . . . . . . A 36 THR CA . 11531 1 329 . 1 1 36 36 THR CB C 13 72.16 . . . . . . A 36 THR CB . 11531 1 330 . 1 1 36 36 THR CG2 C 13 21.885 . . . . . . A 36 THR CG2 . 11531 1 331 . 1 1 36 36 THR N N 15 116.125 . . . . . . A 36 THR N . 11531 1 332 . 1 1 37 37 VAL H H 1 9.801 . . . . . . A 37 VAL H . 11531 1 333 . 1 1 37 37 VAL HA H 1 4.96 . . . . . . A 37 VAL HA . 11531 1 334 . 1 1 37 37 VAL HB H 1 1.742 . . . . . . A 37 VAL HB . 11531 1 335 . 1 1 37 37 VAL HG11 H 1 -0.017 . . . . . . A 37 VAL HG11 . 11531 1 336 . 1 1 37 37 VAL HG12 H 1 -0.017 . . . . . . A 37 VAL HG12 . 11531 1 337 . 1 1 37 37 VAL HG13 H 1 -0.017 . . . . . . A 37 VAL HG13 . 11531 1 338 . 1 1 37 37 VAL HG21 H 1 0.756 . . . . . . A 37 VAL HG21 . 11531 1 339 . 1 1 37 37 VAL HG22 H 1 0.756 . . . . . . A 37 VAL HG22 . 11531 1 340 . 1 1 37 37 VAL HG23 H 1 0.756 . . . . . . A 37 VAL HG23 . 11531 1 341 . 1 1 37 37 VAL C C 13 173.996 . . . . . . A 37 VAL C . 11531 1 342 . 1 1 37 37 VAL CA C 13 61.03 . . . . . . A 37 VAL CA . 11531 1 343 . 1 1 37 37 VAL CB C 13 34.759 . . . . . . A 37 VAL CB . 11531 1 344 . 1 1 37 37 VAL CG1 C 13 20.375 . . . . . . A 37 VAL CG1 . 11531 1 345 . 1 1 37 37 VAL CG2 C 13 22.631 . . . . . . A 37 VAL CG2 . 11531 1 346 . 1 1 37 37 VAL N N 15 129.811 . . . . . . A 37 VAL N . 11531 1 347 . 1 1 38 38 GLU H H 1 9.472 . . . . . . A 38 GLU H . 11531 1 348 . 1 1 38 38 GLU HA H 1 5.539 . . . . . . A 38 GLU HA . 11531 1 349 . 1 1 38 38 GLU HB2 H 1 1.924 . . . . . . A 38 GLU HB2 . 11531 1 350 . 1 1 38 38 GLU HB3 H 1 1.924 . . . . . . A 38 GLU HB3 . 11531 1 351 . 1 1 38 38 GLU HG2 H 1 2.523 . . . . . . A 38 GLU HG2 . 11531 1 352 . 1 1 38 38 GLU HG3 H 1 2.523 . . . . . . A 38 GLU HG3 . 11531 1 353 . 1 1 38 38 GLU C C 13 174.608 . . . . . . A 38 GLU C . 11531 1 354 . 1 1 38 38 GLU CA C 13 53.35 . . . . . . A 38 GLU CA . 11531 1 355 . 1 1 38 38 GLU CB C 13 35.422 . . . . . . A 38 GLU CB . 11531 1 356 . 1 1 38 38 GLU CG C 13 37.678 . . . . . . A 38 GLU CG . 11531 1 357 . 1 1 38 38 GLU N N 15 125.47 . . . . . . A 38 GLU N . 11531 1 358 . 1 1 39 39 TRP H H 1 8.484 . . . . . . A 39 TRP H . 11531 1 359 . 1 1 39 39 TRP HA H 1 4.881 . . . . . . A 39 TRP HA . 11531 1 360 . 1 1 39 39 TRP HB2 H 1 3.401 . . . . . . A 39 TRP HB2 . 11531 1 361 . 1 1 39 39 TRP HB3 H 1 3.058 . . . . . . A 39 TRP HB3 . 11531 1 362 . 1 1 39 39 TRP C C 13 171.833 . . . . . . A 39 TRP C . 11531 1 363 . 1 1 39 39 TRP CA C 13 57.584 . . . . . . A 39 TRP CA . 11531 1 364 . 1 1 39 39 TRP CB C 13 30.502 . . . . . . A 39 TRP CB . 11531 1 365 . 1 1 39 39 TRP N N 15 115.482 . . . . . . A 39 TRP N . 11531 1 366 . 1 1 40 40 ASP H H 1 9.196 . . . . . . A 40 ASP H . 11531 1 367 . 1 1 40 40 ASP HA H 1 6.001 . . . . . . A 40 ASP HA . 11531 1 368 . 1 1 40 40 ASP HB2 H 1 2.656 . . . . . . A 40 ASP HB2 . 11531 1 369 . 1 1 40 40 ASP HB3 H 1 2.656 . . . . . . A 40 ASP HB3 . 11531 1 370 . 1 1 40 40 ASP C C 13 176.612 . . . . . . A 40 ASP C . 11531 1 371 . 1 1 40 40 ASP CA C 13 53.316 . . . . . . A 40 ASP CA . 11531 1 372 . 1 1 40 40 ASP CB C 13 43.837 . . . . . . A 40 ASP CB . 11531 1 373 . 1 1 40 40 ASP N N 15 117.354 . . . . . . A 40 ASP N . 11531 1 374 . 1 1 41 41 PHE H H 1 8.905 . . . . . . A 41 PHE H . 11531 1 375 . 1 1 41 41 PHE HA H 1 5.727 . . . . . . A 41 PHE HA . 11531 1 376 . 1 1 41 41 PHE HB2 H 1 3.431 . . . . . . A 41 PHE HB2 . 11531 1 377 . 1 1 41 41 PHE HB3 H 1 3.243 . . . . . . A 41 PHE HB3 . 11531 1 378 . 1 1 41 41 PHE C C 13 174.003 . . . . . . A 41 PHE C . 11531 1 379 . 1 1 41 41 PHE CA C 13 51.655 . . . . . . A 41 PHE CA . 11531 1 380 . 1 1 41 41 PHE CB C 13 41.595 . . . . . . A 41 PHE CB . 11531 1 381 . 1 1 41 41 PHE N N 15 121.804 . . . . . . A 41 PHE N . 11531 1 382 . 1 1 42 42 PRO HA H 1 4.725 . . . . . . A 42 PRO HA . 11531 1 383 . 1 1 42 42 PRO HB2 H 1 2.388 . . . . . . A 42 PRO HB2 . 11531 1 384 . 1 1 42 42 PRO HB3 H 1 1.969 . . . . . . A 42 PRO HB3 . 11531 1 385 . 1 1 42 42 PRO HG2 H 1 2.184 . . . . . . A 42 PRO HG2 . 11531 1 386 . 1 1 42 42 PRO HG3 H 1 2.184 . . . . . . A 42 PRO HG3 . 11531 1 387 . 1 1 42 42 PRO HD2 H 1 4.261 . . . . . . A 42 PRO HD2 . 11531 1 388 . 1 1 42 42 PRO HD3 H 1 3.405 . . . . . . A 42 PRO HD3 . 11531 1 389 . 1 1 42 42 PRO C C 13 175.934 . . . . . . A 42 PRO C . 11531 1 390 . 1 1 42 42 PRO CA C 13 61.897 . . . . . . A 42 PRO CA . 11531 1 391 . 1 1 42 42 PRO CB C 13 31.698 . . . . . . A 42 PRO CB . 11531 1 392 . 1 1 42 42 PRO CG C 13 27.442 . . . . . . A 42 PRO CG . 11531 1 393 . 1 1 42 42 PRO CD C 13 49.698 . . . . . . A 42 PRO CD . 11531 1 394 . 1 1 43 43 THR H H 1 8.187 . . . . . . A 43 THR H . 11531 1 395 . 1 1 43 43 THR HA H 1 4.335 . . . . . . A 43 THR HA . 11531 1 396 . 1 1 43 43 THR HB H 1 3.917 . . . . . . A 43 THR HB . 11531 1 397 . 1 1 43 43 THR HG21 H 1 1.333 . . . . . . A 43 THR HG21 . 11531 1 398 . 1 1 43 43 THR HG22 H 1 1.333 . . . . . . A 43 THR HG22 . 11531 1 399 . 1 1 43 43 THR HG23 H 1 1.333 . . . . . . A 43 THR HG23 . 11531 1 400 . 1 1 43 43 THR C C 13 176.95 . . . . . . A 43 THR C . 11531 1 401 . 1 1 43 43 THR CA C 13 64.557 . . . . . . A 43 THR CA . 11531 1 402 . 1 1 43 43 THR CB C 13 69.02 . . . . . . A 43 THR CB . 11531 1 403 . 1 1 43 43 THR CG2 C 13 21.871 . . . . . . A 43 THR CG2 . 11531 1 404 . 1 1 43 43 THR N N 15 116.747 . . . . . . A 43 THR N . 11531 1 405 . 1 1 44 44 GLY H H 1 9.516 . . . . . . A 44 GLY H . 11531 1 406 . 1 1 44 44 GLY HA2 H 1 4.48 . . . . . . A 44 GLY HA2 . 11531 1 407 . 1 1 44 44 GLY HA3 H 1 3.678 . . . . . . A 44 GLY HA3 . 11531 1 408 . 1 1 44 44 GLY C C 13 174.557 . . . . . . A 44 GLY C . 11531 1 409 . 1 1 44 44 GLY CA C 13 44.919 . . . . . . A 44 GLY CA . 11531 1 410 . 1 1 44 44 GLY N N 15 117.386 . . . . . . A 44 GLY N . 11531 1 411 . 1 1 45 45 THR H H 1 8.238 . . . . . . A 45 THR H . 11531 1 412 . 1 1 45 45 THR HA H 1 5.487 . . . . . . A 45 THR HA . 11531 1 413 . 1 1 45 45 THR HB H 1 3.679 . . . . . . A 45 THR HB . 11531 1 414 . 1 1 45 45 THR HG21 H 1 -0.036 . . . . . . A 45 THR HG21 . 11531 1 415 . 1 1 45 45 THR HG22 H 1 -0.036 . . . . . . A 45 THR HG22 . 11531 1 416 . 1 1 45 45 THR HG23 H 1 -0.036 . . . . . . A 45 THR HG23 . 11531 1 417 . 1 1 45 45 THR C C 13 172.223 . . . . . . A 45 THR C . 11531 1 418 . 1 1 45 45 THR CA C 13 61.796 . . . . . . A 45 THR CA . 11531 1 419 . 1 1 45 45 THR CB C 13 69.89 . . . . . . A 45 THR CB . 11531 1 420 . 1 1 45 45 THR CG2 C 13 18.09 . . . . . . A 45 THR CG2 . 11531 1 421 . 1 1 45 45 THR N N 15 120.454 . . . . . . A 45 THR N . 11531 1 422 . 1 1 46 46 LYS H H 1 8.573 . . . . . . A 46 LYS H . 11531 1 423 . 1 1 46 46 LYS HA H 1 4.664 . . . . . . A 46 LYS HA . 11531 1 424 . 1 1 46 46 LYS HB2 H 1 1.827 . . . . . . A 46 LYS HB2 . 11531 1 425 . 1 1 46 46 LYS HB3 H 1 1.827 . . . . . . A 46 LYS HB3 . 11531 1 426 . 1 1 46 46 LYS HG2 H 1 1.089 . . . . . . A 46 LYS HG2 . 11531 1 427 . 1 1 46 46 LYS HD2 H 1 1.475 . . . . . . A 46 LYS HD2 . 11531 1 428 . 1 1 46 46 LYS HE2 H 1 2.034 . . . . . . A 46 LYS HE2 . 11531 1 429 . 1 1 46 46 LYS C C 13 174.381 . . . . . . A 46 LYS C . 11531 1 430 . 1 1 46 46 LYS CA C 13 54.394 . . . . . . A 46 LYS CA . 11531 1 431 . 1 1 46 46 LYS CB C 13 36.453 . . . . . . A 46 LYS CB . 11531 1 432 . 1 1 46 46 LYS N N 15 120.53 . . . . . . A 46 LYS N . 11531 1 433 . 1 1 47 47 VAL H H 1 5.33 . . . . . . A 47 VAL H . 11531 1 434 . 1 1 47 47 VAL HA H 1 4.097 . . . . . . A 47 VAL HA . 11531 1 435 . 1 1 47 47 VAL HB H 1 1.536 . . . . . . A 47 VAL HB . 11531 1 436 . 1 1 47 47 VAL HG11 H 1 0.894 . . . . . . A 47 VAL HG11 . 11531 1 437 . 1 1 47 47 VAL HG12 H 1 0.894 . . . . . . A 47 VAL HG12 . 11531 1 438 . 1 1 47 47 VAL HG13 H 1 0.894 . . . . . . A 47 VAL HG13 . 11531 1 439 . 1 1 47 47 VAL HG21 H 1 -0.086 . . . . . . A 47 VAL HG21 . 11531 1 440 . 1 1 47 47 VAL HG22 H 1 -0.086 . . . . . . A 47 VAL HG22 . 11531 1 441 . 1 1 47 47 VAL HG23 H 1 -0.086 . . . . . . A 47 VAL HG23 . 11531 1 442 . 1 1 47 47 VAL C C 13 176.177 . . . . . . A 47 VAL C . 11531 1 443 . 1 1 47 47 VAL CA C 13 62.583 . . . . . . A 47 VAL CA . 11531 1 444 . 1 1 47 47 VAL CB C 13 32.422 . . . . . . A 47 VAL CB . 11531 1 445 . 1 1 47 47 VAL CG1 C 13 21.781 . . . . . . A 47 VAL CG1 . 11531 1 446 . 1 1 47 47 VAL CG2 C 13 21.781 . . . . . . A 47 VAL CG2 . 11531 1 447 . 1 1 47 47 VAL N N 15 118.96 . . . . . . A 47 VAL N . 11531 1 448 . 1 1 48 48 THR H H 1 9.614 . . . . . . A 48 THR H . 11531 1 449 . 1 1 48 48 THR HA H 1 4.555 . . . . . . A 48 THR HA . 11531 1 450 . 1 1 48 48 THR HB H 1 4.298 . . . . . . A 48 THR HB . 11531 1 451 . 1 1 48 48 THR HG21 H 1 1.178 . . . . . . A 48 THR HG21 . 11531 1 452 . 1 1 48 48 THR HG22 H 1 1.178 . . . . . . A 48 THR HG22 . 11531 1 453 . 1 1 48 48 THR HG23 H 1 1.178 . . . . . . A 48 THR HG23 . 11531 1 454 . 1 1 48 48 THR C C 13 175.129 . . . . . . A 48 THR C . 11531 1 455 . 1 1 48 48 THR CA C 13 62.779 . . . . . . A 48 THR CA . 11531 1 456 . 1 1 48 48 THR CB C 13 68.9 . . . . . . A 48 THR CB . 11531 1 457 . 1 1 48 48 THR CG2 C 13 22.415 . . . . . . A 48 THR CG2 . 11531 1 458 . 1 1 48 48 THR N N 15 120.045 . . . . . . A 48 THR N . 11531 1 459 . 1 1 49 49 SER H H 1 7.802 . . . . . . A 49 SER H . 11531 1 460 . 1 1 49 49 SER HA H 1 4.764 . . . . . . A 49 SER HA . 11531 1 461 . 1 1 49 49 SER HB2 H 1 4.183 . . . . . . A 49 SER HB2 . 11531 1 462 . 1 1 49 49 SER HB3 H 1 4.183 . . . . . . A 49 SER HB3 . 11531 1 463 . 1 1 49 49 SER C C 13 171.905 . . . . . . A 49 SER C . 11531 1 464 . 1 1 49 49 SER CA C 13 58.672 . . . . . . A 49 SER CA . 11531 1 465 . 1 1 49 49 SER CB C 13 64.98 . . . . . . A 49 SER CB . 11531 1 466 . 1 1 49 49 SER N N 15 115.754 . . . . . . A 49 SER N . 11531 1 467 . 1 1 50 50 ALA H H 1 8.834 . . . . . . A 50 ALA H . 11531 1 468 . 1 1 50 50 ALA HA H 1 5.086 . . . . . . A 50 ALA HA . 11531 1 469 . 1 1 50 50 ALA HB1 H 1 1.524 . . . . . . A 50 ALA HB1 . 11531 1 470 . 1 1 50 50 ALA HB2 H 1 1.524 . . . . . . A 50 ALA HB2 . 11531 1 471 . 1 1 50 50 ALA HB3 H 1 1.524 . . . . . . A 50 ALA HB3 . 11531 1 472 . 1 1 50 50 ALA C C 13 175.789 . . . . . . A 50 ALA C . 11531 1 473 . 1 1 50 50 ALA CA C 13 51.923 . . . . . . A 50 ALA CA . 11531 1 474 . 1 1 50 50 ALA CB C 13 24.133 . . . . . . A 50 ALA CB . 11531 1 475 . 1 1 50 50 ALA N N 15 123.254 . . . . . . A 50 ALA N . 11531 1 476 . 1 1 51 51 TRP H H 1 8.561 . . . . . . A 51 TRP H . 11531 1 477 . 1 1 51 51 TRP HA H 1 5.33 . . . . . . A 51 TRP HA . 11531 1 478 . 1 1 51 51 TRP HB2 H 1 3.652 . . . . . . A 51 TRP HB2 . 11531 1 479 . 1 1 51 51 TRP HB3 H 1 3.344 . . . . . . A 51 TRP HB3 . 11531 1 480 . 1 1 51 51 TRP C C 13 173.375 . . . . . . A 51 TRP C . 11531 1 481 . 1 1 51 51 TRP CA C 13 56.346 . . . . . . A 51 TRP CA . 11531 1 482 . 1 1 51 51 TRP CB C 13 30.77 . . . . . . A 51 TRP CB . 11531 1 483 . 1 1 51 51 TRP N N 15 119 . . . . . . A 51 TRP N . 11531 1 484 . 1 1 52 52 ASP H H 1 9.146 . . . . . . A 52 ASP H . 11531 1 485 . 1 1 52 52 ASP HA H 1 4.33 . . . . . . A 52 ASP HA . 11531 1 486 . 1 1 52 52 ASP HB2 H 1 3.621 . . . . . . A 52 ASP HB2 . 11531 1 487 . 1 1 52 52 ASP HB3 H 1 3.336 . . . . . . A 52 ASP HB3 . 11531 1 488 . 1 1 52 52 ASP C C 13 171.973 . . . . . . A 52 ASP C . 11531 1 489 . 1 1 52 52 ASP CA C 13 56.632 . . . . . . A 52 ASP CA . 11531 1 490 . 1 1 52 52 ASP CB C 13 38.858 . . . . . . A 52 ASP CB . 11531 1 491 . 1 1 52 52 ASP N N 15 114.462 . . . . . . A 52 ASP N . 11531 1 492 . 1 1 53 53 ALA H H 1 7.56 . . . . . . A 53 ALA H . 11531 1 493 . 1 1 53 53 ALA HA H 1 4.415 . . . . . . A 53 ALA HA . 11531 1 494 . 1 1 53 53 ALA HB1 H 1 0.558 . . . . . . A 53 ALA HB1 . 11531 1 495 . 1 1 53 53 ALA HB2 H 1 0.558 . . . . . . A 53 ALA HB2 . 11531 1 496 . 1 1 53 53 ALA HB3 H 1 0.558 . . . . . . A 53 ALA HB3 . 11531 1 497 . 1 1 53 53 ALA C C 13 176.744 . . . . . . A 53 ALA C . 11531 1 498 . 1 1 53 53 ALA CA C 13 51.551 . . . . . . A 53 ALA CA . 11531 1 499 . 1 1 53 53 ALA CB C 13 22.566 . . . . . . A 53 ALA CB . 11531 1 500 . 1 1 53 53 ALA N N 15 112.833 . . . . . . A 53 ALA N . 11531 1 501 . 1 1 54 54 THR H H 1 8.73 . . . . . . A 54 THR H . 11531 1 502 . 1 1 54 54 THR HA H 1 4.451 . . . . . . A 54 THR HA . 11531 1 503 . 1 1 54 54 THR HB H 1 3.747 . . . . . . A 54 THR HB . 11531 1 504 . 1 1 54 54 THR HG21 H 1 1.101 . . . . . . A 54 THR HG21 . 11531 1 505 . 1 1 54 54 THR HG22 H 1 1.101 . . . . . . A 54 THR HG22 . 11531 1 506 . 1 1 54 54 THR HG23 H 1 1.101 . . . . . . A 54 THR HG23 . 11531 1 507 . 1 1 54 54 THR C C 13 174.602 . . . . . . A 54 THR C . 11531 1 508 . 1 1 54 54 THR CA C 13 61.687 . . . . . . A 54 THR CA . 11531 1 509 . 1 1 54 54 THR CB C 13 68.93 . . . . . . A 54 THR CB . 11531 1 510 . 1 1 54 54 THR CG2 C 13 22.051 . . . . . . A 54 THR CG2 . 11531 1 511 . 1 1 54 54 THR N N 15 117.404 . . . . . . A 54 THR N . 11531 1 512 . 1 1 55 55 VAL H H 1 9.006 . . . . . . A 55 VAL H . 11531 1 513 . 1 1 55 55 VAL HA H 1 5.374 . . . . . . A 55 VAL HA . 11531 1 514 . 1 1 55 55 VAL HB H 1 2.014 . . . . . . A 55 VAL HB . 11531 1 515 . 1 1 55 55 VAL HG11 H 1 1.053 . . . . . . A 55 VAL HG11 . 11531 1 516 . 1 1 55 55 VAL HG12 H 1 1.053 . . . . . . A 55 VAL HG12 . 11531 1 517 . 1 1 55 55 VAL HG13 H 1 1.053 . . . . . . A 55 VAL HG13 . 11531 1 518 . 1 1 55 55 VAL HG21 H 1 0.785 . . . . . . A 55 VAL HG21 . 11531 1 519 . 1 1 55 55 VAL HG22 H 1 0.785 . . . . . . A 55 VAL HG22 . 11531 1 520 . 1 1 55 55 VAL HG23 H 1 0.785 . . . . . . A 55 VAL HG23 . 11531 1 521 . 1 1 55 55 VAL C C 13 175.318 . . . . . . A 55 VAL C . 11531 1 522 . 1 1 55 55 VAL CA C 13 61.167 . . . . . . A 55 VAL CA . 11531 1 523 . 1 1 55 55 VAL CB C 13 33.376 . . . . . . A 55 VAL CB . 11531 1 524 . 1 1 55 55 VAL CG1 C 13 22.432 . . . . . . A 55 VAL CG1 . 11531 1 525 . 1 1 55 55 VAL CG2 C 13 22.026 . . . . . . A 55 VAL CG2 . 11531 1 526 . 1 1 55 55 VAL N N 15 129.672 . . . . . . A 55 VAL N . 11531 1 527 . 1 1 56 56 THR H H 1 9.08 . . . . . . A 56 THR H . 11531 1 528 . 1 1 56 56 THR HA H 1 4.736 . . . . . . A 56 THR HA . 11531 1 529 . 1 1 56 56 THR HB H 1 4.149 . . . . . . A 56 THR HB . 11531 1 530 . 1 1 56 56 THR HG21 H 1 1.047 . . . . . . A 56 THR HG21 . 11531 1 531 . 1 1 56 56 THR HG22 H 1 1.047 . . . . . . A 56 THR HG22 . 11531 1 532 . 1 1 56 56 THR HG23 H 1 1.047 . . . . . . A 56 THR HG23 . 11531 1 533 . 1 1 56 56 THR C C 13 171.53 . . . . . . A 56 THR C . 11531 1 534 . 1 1 56 56 THR CA C 13 59.664 . . . . . . A 56 THR CA . 11531 1 535 . 1 1 56 56 THR CB C 13 72.11 . . . . . . A 56 THR CB . 11531 1 536 . 1 1 56 56 THR CG2 C 13 21.593 . . . . . . A 56 THR CG2 . 11531 1 537 . 1 1 56 56 THR N N 15 119.401 . . . . . . A 56 THR N . 11531 1 538 . 1 1 57 57 ASN H H 1 7.867 . . . . . . A 57 ASN H . 11531 1 539 . 1 1 57 57 ASN HA H 1 4.762 . . . . . . A 57 ASN HA . 11531 1 540 . 1 1 57 57 ASN HB2 H 1 0.918 . . . . . . A 57 ASN HB2 . 11531 1 541 . 1 1 57 57 ASN HB3 H 1 0.918 . . . . . . A 57 ASN HB3 . 11531 1 542 . 1 1 57 57 ASN C C 13 173.596 . . . . . . A 57 ASN C . 11531 1 543 . 1 1 57 57 ASN CA C 13 51.803 . . . . . . A 57 ASN CA . 11531 1 544 . 1 1 57 57 ASN CB C 13 40.079 . . . . . . A 57 ASN CB . 11531 1 545 . 1 1 57 57 ASN N N 15 114.893 . . . . . . A 57 ASN N . 11531 1 546 . 1 1 58 58 SER H H 1 7.977 . . . . . . A 58 SER H . 11531 1 547 . 1 1 58 58 SER HA H 1 4.33 . . . . . . A 58 SER HA . 11531 1 548 . 1 1 58 58 SER HB2 H 1 3.632 . . . . . . A 58 SER HB2 . 11531 1 549 . 1 1 58 58 SER HB3 H 1 3.632 . . . . . . A 58 SER HB3 . 11531 1 550 . 1 1 58 58 SER C C 13 175.574 . . . . . . A 58 SER C . 11531 1 551 . 1 1 58 58 SER CA C 13 56.646 . . . . . . A 58 SER CA . 11531 1 552 . 1 1 58 58 SER CB C 13 63.325 . . . . . . A 58 SER CB . 11531 1 553 . 1 1 58 58 SER N N 15 116.353 . . . . . . A 58 SER N . 11531 1 554 . 1 1 59 59 GLY H H 1 9.089 . . . . . . A 59 GLY H . 11531 1 555 . 1 1 59 59 GLY HA2 H 1 3.892 . . . . . . A 59 GLY HA2 . 11531 1 556 . 1 1 59 59 GLY HA3 H 1 3.628 . . . . . . A 59 GLY HA3 . 11531 1 557 . 1 1 59 59 GLY C C 13 174.749 . . . . . . A 59 GLY C . 11531 1 558 . 1 1 59 59 GLY CA C 13 47.363 . . . . . . A 59 GLY CA . 11531 1 559 . 1 1 59 59 GLY N N 15 119.17 . . . . . . A 59 GLY N . 11531 1 560 . 1 1 60 60 ASP H H 1 8.902 . . . . . . A 60 ASP H . 11531 1 561 . 1 1 60 60 ASP HA H 1 5.105 . . . . . . A 60 ASP HA . 11531 1 562 . 1 1 60 60 ASP HB2 H 1 4.159 . . . . . . A 60 ASP HB2 . 11531 1 563 . 1 1 60 60 ASP HB3 H 1 2.47 . . . . . . A 60 ASP HB3 . 11531 1 564 . 1 1 60 60 ASP C C 13 172.816 . . . . . . A 60 ASP C . 11531 1 565 . 1 1 60 60 ASP CA C 13 55.274 . . . . . . A 60 ASP CA . 11531 1 566 . 1 1 60 60 ASP CB C 13 41.496 . . . . . . A 60 ASP CB . 11531 1 567 . 1 1 60 60 ASP N N 15 128.188 . . . . . . A 60 ASP N . 11531 1 568 . 1 1 61 61 HIS H H 1 7.855 . . . . . . A 61 HIS H . 11531 1 569 . 1 1 61 61 HIS HA H 1 5.275 . . . . . . A 61 HIS HA . 11531 1 570 . 1 1 61 61 HIS HB2 H 1 3.348 . . . . . . A 61 HIS HB2 . 11531 1 571 . 1 1 61 61 HIS HB3 H 1 2.923 . . . . . . A 61 HIS HB3 . 11531 1 572 . 1 1 61 61 HIS C C 13 174.152 . . . . . . A 61 HIS C . 11531 1 573 . 1 1 61 61 HIS CA C 13 55.25 . . . . . . A 61 HIS CA . 11531 1 574 . 1 1 61 61 HIS CB C 13 29.959 . . . . . . A 61 HIS CB . 11531 1 575 . 1 1 61 61 HIS N N 15 117.754 . . . . . . A 61 HIS N . 11531 1 576 . 1 1 62 62 TRP H H 1 8.99 . . . . . . A 62 TRP H . 11531 1 577 . 1 1 62 62 TRP HA H 1 4.028 . . . . . . A 62 TRP HA . 11531 1 578 . 1 1 62 62 TRP HB2 H 1 1.355 . . . . . . A 62 TRP HB2 . 11531 1 579 . 1 1 62 62 TRP HB3 H 1 0.257 . . . . . . A 62 TRP HB3 . 11531 1 580 . 1 1 62 62 TRP C C 13 172.988 . . . . . . A 62 TRP C . 11531 1 581 . 1 1 62 62 TRP CA C 13 56.751 . . . . . . A 62 TRP CA . 11531 1 582 . 1 1 62 62 TRP CB C 13 29.457 . . . . . . A 62 TRP CB . 11531 1 583 . 1 1 62 62 TRP N N 15 132.976 . . . . . . A 62 TRP N . 11531 1 584 . 1 1 63 63 THR H H 1 8.345 . . . . . . A 63 THR H . 11531 1 585 . 1 1 63 63 THR HA H 1 4.414 . . . . . . A 63 THR HA . 11531 1 586 . 1 1 63 63 THR HB H 1 3.576 . . . . . . A 63 THR HB . 11531 1 587 . 1 1 63 63 THR HG21 H 1 0.888 . . . . . . A 63 THR HG21 . 11531 1 588 . 1 1 63 63 THR HG22 H 1 0.888 . . . . . . A 63 THR HG22 . 11531 1 589 . 1 1 63 63 THR HG23 H 1 0.888 . . . . . . A 63 THR HG23 . 11531 1 590 . 1 1 63 63 THR C C 13 172.118 . . . . . . A 63 THR C . 11531 1 591 . 1 1 63 63 THR CA C 13 61.807 . . . . . . A 63 THR CA . 11531 1 592 . 1 1 63 63 THR CB C 13 71.12 . . . . . . A 63 THR CB . 11531 1 593 . 1 1 63 63 THR CG2 C 13 21.81 . . . . . . A 63 THR CG2 . 11531 1 594 . 1 1 63 63 THR N N 15 115.481 . . . . . . A 63 THR N . 11531 1 595 . 1 1 64 64 ALA H H 1 9.791 . . . . . . A 64 ALA H . 11531 1 596 . 1 1 64 64 ALA HA H 1 5.338 . . . . . . A 64 ALA HA . 11531 1 597 . 1 1 64 64 ALA HB1 H 1 1.212 . . . . . . A 64 ALA HB1 . 11531 1 598 . 1 1 64 64 ALA HB2 H 1 1.212 . . . . . . A 64 ALA HB2 . 11531 1 599 . 1 1 64 64 ALA HB3 H 1 1.212 . . . . . . A 64 ALA HB3 . 11531 1 600 . 1 1 64 64 ALA C C 13 174.793 . . . . . . A 64 ALA C . 11531 1 601 . 1 1 64 64 ALA CA C 13 49.56 . . . . . . A 64 ALA CA . 11531 1 602 . 1 1 64 64 ALA CB C 13 25.123 . . . . . . A 64 ALA CB . 11531 1 603 . 1 1 64 64 ALA N N 15 129.525 . . . . . . A 64 ALA N . 11531 1 604 . 1 1 65 65 LYS H H 1 8.225 . . . . . . A 65 LYS H . 11531 1 605 . 1 1 65 65 LYS HA H 1 4.859 . . . . . . A 65 LYS HA . 11531 1 606 . 1 1 65 65 LYS HB2 H 1 1.688 . . . . . . A 65 LYS HB2 . 11531 1 607 . 1 1 65 65 LYS HB3 H 1 1.275 . . . . . . A 65 LYS HB3 . 11531 1 608 . 1 1 65 65 LYS HG2 H 1 1.246 . . . . . . A 65 LYS HG2 . 11531 1 609 . 1 1 65 65 LYS HG3 H 1 1.246 . . . . . . A 65 LYS HG3 . 11531 1 610 . 1 1 65 65 LYS HD2 H 1 1.454 . . . . . . A 65 LYS HD2 . 11531 1 611 . 1 1 65 65 LYS HD3 H 1 1.454 . . . . . . A 65 LYS HD3 . 11531 1 612 . 1 1 65 65 LYS HE2 H 1 2.75 . . . . . . A 65 LYS HE2 . 11531 1 613 . 1 1 65 65 LYS C C 13 174.865 . . . . . . A 65 LYS C . 11531 1 614 . 1 1 65 65 LYS CA C 13 53.933 . . . . . . A 65 LYS CA . 11531 1 615 . 1 1 65 65 LYS CB C 13 36.669 . . . . . . A 65 LYS CB . 11531 1 616 . 1 1 65 65 LYS CG C 13 25.404 . . . . . . A 65 LYS CG . 11531 1 617 . 1 1 65 65 LYS CD C 13 29.247 . . . . . . A 65 LYS CD . 11531 1 618 . 1 1 65 65 LYS CE C 13 42.02 . . . . . . A 65 LYS CE . 11531 1 619 . 1 1 65 65 LYS N N 15 120.768 . . . . . . A 65 LYS N . 11531 1 620 . 1 1 66 66 ASN H H 1 6.328 . . . . . . A 66 ASN H . 11531 1 621 . 1 1 66 66 ASN HA H 1 3.197 . . . . . . A 66 ASN HA . 11531 1 622 . 1 1 66 66 ASN HB2 H 1 2.214 . . . . . . A 66 ASN HB2 . 11531 1 623 . 1 1 66 66 ASN HB3 H 1 2.214 . . . . . . A 66 ASN HB3 . 11531 1 624 . 1 1 66 66 ASN C C 13 175.061 . . . . . . A 66 ASN C . 11531 1 625 . 1 1 66 66 ASN CA C 13 55.039 . . . . . . A 66 ASN CA . 11531 1 626 . 1 1 66 66 ASN CB C 13 38.757 . . . . . . A 66 ASN CB . 11531 1 627 . 1 1 66 66 ASN N N 15 114.996 . . . . . . A 66 ASN N . 11531 1 628 . 1 1 67 67 VAL H H 1 7.896 . . . . . . A 67 VAL H . 11531 1 629 . 1 1 67 67 VAL HA H 1 4.296 . . . . . . A 67 VAL HA . 11531 1 630 . 1 1 67 67 VAL HB H 1 1.886 . . . . . . A 67 VAL HB . 11531 1 631 . 1 1 67 67 VAL HG11 H 1 0.618 . . . . . . A 67 VAL HG11 . 11531 1 632 . 1 1 67 67 VAL HG12 H 1 0.618 . . . . . . A 67 VAL HG12 . 11531 1 633 . 1 1 67 67 VAL HG13 H 1 0.618 . . . . . . A 67 VAL HG13 . 11531 1 634 . 1 1 67 67 VAL HG21 H 1 -0.073 . . . . . . A 67 VAL HG21 . 11531 1 635 . 1 1 67 67 VAL HG22 H 1 -0.073 . . . . . . A 67 VAL HG22 . 11531 1 636 . 1 1 67 67 VAL HG23 H 1 -0.073 . . . . . . A 67 VAL HG23 . 11531 1 637 . 1 1 67 67 VAL C C 13 178.443 . . . . . . A 67 VAL C . 11531 1 638 . 1 1 67 67 VAL CA C 13 59.803 . . . . . . A 67 VAL CA . 11531 1 639 . 1 1 67 67 VAL CB C 13 31.78 . . . . . . A 67 VAL CB . 11531 1 640 . 1 1 67 67 VAL CG1 C 13 21.831 . . . . . . A 67 VAL CG1 . 11531 1 641 . 1 1 67 67 VAL CG2 C 13 18.01 . . . . . . A 67 VAL CG2 . 11531 1 642 . 1 1 67 67 VAL N N 15 112.911 . . . . . . A 67 VAL N . 11531 1 643 . 1 1 68 68 GLY H H 1 8.49 . . . . . . A 68 GLY H . 11531 1 644 . 1 1 68 68 GLY HA2 H 1 3.93 . . . . . . A 68 GLY HA2 . 11531 1 645 . 1 1 68 68 GLY HA3 H 1 3.721 . . . . . . A 68 GLY HA3 . 11531 1 646 . 1 1 68 68 GLY C C 13 175.829 . . . . . . A 68 GLY C . 11531 1 647 . 1 1 68 68 GLY CA C 13 47.947 . . . . . . A 68 GLY CA . 11531 1 648 . 1 1 68 68 GLY N N 15 106.093 . . . . . . A 68 GLY N . 11531 1 649 . 1 1 69 69 TRP H H 1 6.889 . . . . . . A 69 TRP H . 11531 1 650 . 1 1 69 69 TRP HA H 1 5.022 . . . . . . A 69 TRP HA . 11531 1 651 . 1 1 69 69 TRP HB2 H 1 3.766 . . . . . . A 69 TRP HB2 . 11531 1 652 . 1 1 69 69 TRP HB3 H 1 3.212 . . . . . . A 69 TRP HB3 . 11531 1 653 . 1 1 69 69 TRP C C 13 176.929 . . . . . . A 69 TRP C . 11531 1 654 . 1 1 69 69 TRP CA C 13 56.03 . . . . . . A 69 TRP CA . 11531 1 655 . 1 1 69 69 TRP CB C 13 29.126 . . . . . . A 69 TRP CB . 11531 1 656 . 1 1 69 69 TRP N N 15 112.414 . . . . . . A 69 TRP N . 11531 1 657 . 1 1 70 70 ASN H H 1 6.962 . . . . . . A 70 ASN H . 11531 1 658 . 1 1 70 70 ASN HA H 1 5.129 . . . . . . A 70 ASN HA . 11531 1 659 . 1 1 70 70 ASN HB2 H 1 3.251 . . . . . . A 70 ASN HB2 . 11531 1 660 . 1 1 70 70 ASN HB3 H 1 1.77 . . . . . . A 70 ASN HB3 . 11531 1 661 . 1 1 70 70 ASN C C 13 176.099 . . . . . . A 70 ASN C . 11531 1 662 . 1 1 70 70 ASN CA C 13 51.788 . . . . . . A 70 ASN CA . 11531 1 663 . 1 1 70 70 ASN CB C 13 38.225 . . . . . . A 70 ASN CB . 11531 1 664 . 1 1 70 70 ASN N N 15 119.236 . . . . . . A 70 ASN N . 11531 1 665 . 1 1 71 71 GLY H H 1 8.058 . . . . . . A 71 GLY H . 11531 1 666 . 1 1 71 71 GLY HA2 H 1 3.55 . . . . . . A 71 GLY HA2 . 11531 1 667 . 1 1 71 71 GLY HA3 H 1 3.55 . . . . . . A 71 GLY HA3 . 11531 1 668 . 1 1 71 71 GLY C C 13 171.65 . . . . . . A 71 GLY C . 11531 1 669 . 1 1 71 71 GLY CA C 13 47.271 . . . . . . A 71 GLY CA . 11531 1 670 . 1 1 71 71 GLY N N 15 106.581 . . . . . . A 71 GLY N . 11531 1 671 . 1 1 72 72 THR H H 1 7.344 . . . . . . A 72 THR H . 11531 1 672 . 1 1 72 72 THR HA H 1 4.847 . . . . . . A 72 THR HA . 11531 1 673 . 1 1 72 72 THR HB H 1 4.097 . . . . . . A 72 THR HB . 11531 1 674 . 1 1 72 72 THR HG21 H 1 1.181 . . . . . . A 72 THR HG21 . 11531 1 675 . 1 1 72 72 THR HG22 H 1 1.181 . . . . . . A 72 THR HG22 . 11531 1 676 . 1 1 72 72 THR HG23 H 1 1.181 . . . . . . A 72 THR HG23 . 11531 1 677 . 1 1 72 72 THR C C 13 175.105 . . . . . . A 72 THR C . 11531 1 678 . 1 1 72 72 THR CA C 13 61.82 . . . . . . A 72 THR CA . 11531 1 679 . 1 1 72 72 THR CB C 13 69.11 . . . . . . A 72 THR CB . 11531 1 680 . 1 1 72 72 THR CG2 C 13 21.472 . . . . . . A 72 THR CG2 . 11531 1 681 . 1 1 72 72 THR N N 15 110.272 . . . . . . A 72 THR N . 11531 1 682 . 1 1 73 73 LEU H H 1 8.604 . . . . . . A 73 LEU H . 11531 1 683 . 1 1 73 73 LEU HA H 1 4.783 . . . . . . A 73 LEU HA . 11531 1 684 . 1 1 73 73 LEU HB2 H 1 1.684 . . . . . . A 73 LEU HB2 . 11531 1 685 . 1 1 73 73 LEU HB3 H 1 1.498 . . . . . . A 73 LEU HB3 . 11531 1 686 . 1 1 73 73 LEU HG H 1 1.496 . . . . . . A 73 LEU HG . 11531 1 687 . 1 1 73 73 LEU HD11 H 1 0.782 . . . . . . A 73 LEU HD11 . 11531 1 688 . 1 1 73 73 LEU HD12 H 1 0.782 . . . . . . A 73 LEU HD12 . 11531 1 689 . 1 1 73 73 LEU HD13 H 1 0.782 . . . . . . A 73 LEU HD13 . 11531 1 690 . 1 1 73 73 LEU HD21 H 1 0.753 . . . . . . A 73 LEU HD21 . 11531 1 691 . 1 1 73 73 LEU HD22 H 1 0.753 . . . . . . A 73 LEU HD22 . 11531 1 692 . 1 1 73 73 LEU HD23 H 1 0.753 . . . . . . A 73 LEU HD23 . 11531 1 693 . 1 1 73 73 LEU C C 13 175.891 . . . . . . A 73 LEU C . 11531 1 694 . 1 1 73 73 LEU CA C 13 53.567 . . . . . . A 73 LEU CA . 11531 1 695 . 1 1 73 73 LEU CB C 13 45.828 . . . . . . A 73 LEU CB . 11531 1 696 . 1 1 73 73 LEU CG C 13 27.325 . . . . . . A 73 LEU CG . 11531 1 697 . 1 1 73 73 LEU CD1 C 13 25.232 . . . . . . A 73 LEU CD1 . 11531 1 698 . 1 1 73 73 LEU CD2 C 13 26.042 . . . . . . A 73 LEU CD2 . 11531 1 699 . 1 1 73 73 LEU N N 15 128.381 . . . . . . A 73 LEU N . 11531 1 700 . 1 1 74 74 ALA H H 1 8.846 . . . . . . A 74 ALA H . 11531 1 701 . 1 1 74 74 ALA HA H 1 4.612 . . . . . . A 74 ALA HA . 11531 1 702 . 1 1 74 74 ALA HB1 H 1 1.387 . . . . . . A 74 ALA HB1 . 11531 1 703 . 1 1 74 74 ALA HB2 H 1 1.387 . . . . . . A 74 ALA HB2 . 11531 1 704 . 1 1 74 74 ALA HB3 H 1 1.387 . . . . . . A 74 ALA HB3 . 11531 1 705 . 1 1 74 74 ALA C C 13 174.45 . . . . . . A 74 ALA C . 11531 1 706 . 1 1 74 74 ALA CA C 13 51.19 . . . . . . A 74 ALA CA . 11531 1 707 . 1 1 74 74 ALA CB C 13 16.864 . . . . . . A 74 ALA CB . 11531 1 708 . 1 1 74 74 ALA N N 15 131.946 . . . . . . A 74 ALA N . 11531 1 709 . 1 1 75 75 PRO HA H 1 3.824 . . . . . . A 75 PRO HA . 11531 1 710 . 1 1 75 75 PRO HB2 H 1 2.477 . . . . . . A 75 PRO HB2 . 11531 1 711 . 1 1 75 75 PRO HB3 H 1 1.762 . . . . . . A 75 PRO HB3 . 11531 1 712 . 1 1 75 75 PRO HG2 H 1 1.984 . . . . . . A 75 PRO HG2 . 11531 1 713 . 1 1 75 75 PRO HG3 H 1 1.984 . . . . . . A 75 PRO HG3 . 11531 1 714 . 1 1 75 75 PRO HD2 H 1 3.56 . . . . . . A 75 PRO HD2 . 11531 1 715 . 1 1 75 75 PRO HD3 H 1 3.56 . . . . . . A 75 PRO HD3 . 11531 1 716 . 1 1 75 75 PRO C C 13 177.646 . . . . . . A 75 PRO C . 11531 1 717 . 1 1 75 75 PRO CA C 13 65.207 . . . . . . A 75 PRO CA . 11531 1 718 . 1 1 75 75 PRO CB C 13 31.351 . . . . . . A 75 PRO CB . 11531 1 719 . 1 1 75 75 PRO CG C 13 27.765 . . . . . . A 75 PRO CG . 11531 1 720 . 1 1 75 75 PRO CD C 13 50.099 . . . . . . A 75 PRO CD . 11531 1 721 . 1 1 76 76 GLY H H 1 8.357 . . . . . . A 76 GLY H . 11531 1 722 . 1 1 76 76 GLY HA2 H 1 4.276 . . . . . . A 76 GLY HA2 . 11531 1 723 . 1 1 76 76 GLY HA3 H 1 3.758 . . . . . . A 76 GLY HA3 . 11531 1 724 . 1 1 76 76 GLY C C 13 173.592 . . . . . . A 76 GLY C . 11531 1 725 . 1 1 76 76 GLY CA C 13 45.801 . . . . . . A 76 GLY CA . 11531 1 726 . 1 1 76 76 GLY N N 15 115.001 . . . . . . A 76 GLY N . 11531 1 727 . 1 1 77 77 ALA H H 1 8.338 . . . . . . A 77 ALA H . 11531 1 728 . 1 1 77 77 ALA HA H 1 4.624 . . . . . . A 77 ALA HA . 11531 1 729 . 1 1 77 77 ALA HB1 H 1 1.634 . . . . . . A 77 ALA HB1 . 11531 1 730 . 1 1 77 77 ALA HB2 H 1 1.634 . . . . . . A 77 ALA HB2 . 11531 1 731 . 1 1 77 77 ALA HB3 H 1 1.634 . . . . . . A 77 ALA HB3 . 11531 1 732 . 1 1 77 77 ALA C C 13 175.521 . . . . . . A 77 ALA C . 11531 1 733 . 1 1 77 77 ALA CA C 13 51.895 . . . . . . A 77 ALA CA . 11531 1 734 . 1 1 77 77 ALA CB C 13 21.623 . . . . . . A 77 ALA CB . 11531 1 735 . 1 1 77 77 ALA N N 15 124.375 . . . . . . A 77 ALA N . 11531 1 736 . 1 1 78 78 SER H H 1 8.199 . . . . . . A 78 SER H . 11531 1 737 . 1 1 78 78 SER HA H 1 5.796 . . . . . . A 78 SER HA . 11531 1 738 . 1 1 78 78 SER HB2 H 1 3.573 . . . . . . A 78 SER HB2 . 11531 1 739 . 1 1 78 78 SER HB3 H 1 3.573 . . . . . . A 78 SER HB3 . 11531 1 740 . 1 1 78 78 SER C C 13 173.463 . . . . . . A 78 SER C . 11531 1 741 . 1 1 78 78 SER CA C 13 56.788 . . . . . . A 78 SER CA . 11531 1 742 . 1 1 78 78 SER CB C 13 67.132 . . . . . . A 78 SER CB . 11531 1 743 . 1 1 78 78 SER N N 15 111.618 . . . . . . A 78 SER N . 11531 1 744 . 1 1 79 79 VAL H H 1 9.118 . . . . . . A 79 VAL H . 11531 1 745 . 1 1 79 79 VAL HA H 1 4.686 . . . . . . A 79 VAL HA . 11531 1 746 . 1 1 79 79 VAL HB H 1 2.211 . . . . . . A 79 VAL HB . 11531 1 747 . 1 1 79 79 VAL HG11 H 1 0.814 . . . . . . A 79 VAL HG11 . 11531 1 748 . 1 1 79 79 VAL HG12 H 1 0.814 . . . . . . A 79 VAL HG12 . 11531 1 749 . 1 1 79 79 VAL HG13 H 1 0.814 . . . . . . A 79 VAL HG13 . 11531 1 750 . 1 1 79 79 VAL HG21 H 1 1.198 . . . . . . A 79 VAL HG21 . 11531 1 751 . 1 1 79 79 VAL HG22 H 1 1.198 . . . . . . A 79 VAL HG22 . 11531 1 752 . 1 1 79 79 VAL HG23 H 1 1.198 . . . . . . A 79 VAL HG23 . 11531 1 753 . 1 1 79 79 VAL C C 13 172.448 . . . . . . A 79 VAL C . 11531 1 754 . 1 1 79 79 VAL CA C 13 60.417 . . . . . . A 79 VAL CA . 11531 1 755 . 1 1 79 79 VAL CB C 13 35.305 . . . . . . A 79 VAL CB . 11531 1 756 . 1 1 79 79 VAL CG1 C 13 20.23 . . . . . . A 79 VAL CG1 . 11531 1 757 . 1 1 79 79 VAL CG2 C 13 21.208 . . . . . . A 79 VAL CG2 . 11531 1 758 . 1 1 79 79 VAL N N 15 120.852 . . . . . . A 79 VAL N . 11531 1 759 . 1 1 80 80 SER H H 1 8.434 . . . . . . A 80 SER H . 11531 1 760 . 1 1 80 80 SER HA H 1 5.982 . . . . . . A 80 SER HA . 11531 1 761 . 1 1 80 80 SER HB2 H 1 3.691 . . . . . . A 80 SER HB2 . 11531 1 762 . 1 1 80 80 SER HB3 H 1 3.691 . . . . . . A 80 SER HB3 . 11531 1 763 . 1 1 80 80 SER C C 13 173.02 . . . . . . A 80 SER C . 11531 1 764 . 1 1 80 80 SER CA C 13 56.479 . . . . . . A 80 SER CA . 11531 1 765 . 1 1 80 80 SER CB C 13 66.766 . . . . . . A 80 SER CB . 11531 1 766 . 1 1 80 80 SER N N 15 118.369 . . . . . . A 80 SER N . 11531 1 767 . 1 1 81 81 PHE H H 1 8.683 . . . . . . A 81 PHE H . 11531 1 768 . 1 1 81 81 PHE HA H 1 5.243 . . . . . . A 81 PHE HA . 11531 1 769 . 1 1 81 81 PHE HB2 H 1 4.085 . . . . . . A 81 PHE HB2 . 11531 1 770 . 1 1 81 81 PHE HB3 H 1 2.988 . . . . . . A 81 PHE HB3 . 11531 1 771 . 1 1 81 81 PHE C C 13 172.683 . . . . . . A 81 PHE C . 11531 1 772 . 1 1 81 81 PHE CA C 13 56.013 . . . . . . A 81 PHE CA . 11531 1 773 . 1 1 81 81 PHE CB C 13 41.211 . . . . . . A 81 PHE CB . 11531 1 774 . 1 1 81 81 PHE N N 15 119.473 . . . . . . A 81 PHE N . 11531 1 775 . 1 1 82 82 GLY H H 1 7.178 . . . . . . A 82 GLY H . 11531 1 776 . 1 1 82 82 GLY HA2 H 1 4.738 . . . . . . A 82 GLY HA2 . 11531 1 777 . 1 1 82 82 GLY HA3 H 1 3.501 . . . . . . A 82 GLY HA3 . 11531 1 778 . 1 1 82 82 GLY C C 13 170.021 . . . . . . A 82 GLY C . 11531 1 779 . 1 1 82 82 GLY CA C 13 44.214 . . . . . . A 82 GLY CA . 11531 1 780 . 1 1 82 82 GLY N N 15 107.186 . . . . . . A 82 GLY N . 11531 1 781 . 1 1 83 83 PHE H H 1 7.731 . . . . . . A 83 PHE H . 11531 1 782 . 1 1 83 83 PHE HA H 1 4.549 . . . . . . A 83 PHE HA . 11531 1 783 . 1 1 83 83 PHE HB2 H 1 3.622 . . . . . . A 83 PHE HB2 . 11531 1 784 . 1 1 83 83 PHE HB3 H 1 3.172 . . . . . . A 83 PHE HB3 . 11531 1 785 . 1 1 83 83 PHE C C 13 172.997 . . . . . . A 83 PHE C . 11531 1 786 . 1 1 83 83 PHE CA C 13 56.532 . . . . . . A 83 PHE CA . 11531 1 787 . 1 1 83 83 PHE CB C 13 40.762 . . . . . . A 83 PHE CB . 11531 1 788 . 1 1 83 83 PHE N N 15 111.076 . . . . . . A 83 PHE N . 11531 1 789 . 1 1 84 84 ASN H H 1 8.998 . . . . . . A 84 ASN H . 11531 1 790 . 1 1 84 84 ASN HA H 1 5.8 . . . . . . A 84 ASN HA . 11531 1 791 . 1 1 84 84 ASN HB2 H 1 2.94 . . . . . . A 84 ASN HB2 . 11531 1 792 . 1 1 84 84 ASN HB3 H 1 2.94 . . . . . . A 84 ASN HB3 . 11531 1 793 . 1 1 84 84 ASN C C 13 175.365 . . . . . . A 84 ASN C . 11531 1 794 . 1 1 84 84 ASN CA C 13 51.752 . . . . . . A 84 ASN CA . 11531 1 795 . 1 1 84 84 ASN CB C 13 40.873 . . . . . . A 84 ASN CB . 11531 1 796 . 1 1 84 84 ASN N N 15 118.139 . . . . . . A 84 ASN N . 11531 1 797 . 1 1 85 85 GLY H H 1 9.195 . . . . . . A 85 GLY H . 11531 1 798 . 1 1 85 85 GLY HA2 H 1 4.948 . . . . . . A 85 GLY HA2 . 11531 1 799 . 1 1 85 85 GLY HA3 H 1 2.566 . . . . . . A 85 GLY HA3 . 11531 1 800 . 1 1 85 85 GLY C C 13 172.628 . . . . . . A 85 GLY C . 11531 1 801 . 1 1 85 85 GLY CA C 13 43.499 . . . . . . A 85 GLY CA . 11531 1 802 . 1 1 85 85 GLY N N 15 111.112 . . . . . . A 85 GLY N . 11531 1 803 . 1 1 86 86 SER H H 1 8.633 . . . . . . A 86 SER H . 11531 1 804 . 1 1 86 86 SER HA H 1 4.824 . . . . . . A 86 SER HA . 11531 1 805 . 1 1 86 86 SER HB2 H 1 3.871 . . . . . . A 86 SER HB2 . 11531 1 806 . 1 1 86 86 SER HB3 H 1 3.633 . . . . . . A 86 SER HB3 . 11531 1 807 . 1 1 86 86 SER C C 13 173.051 . . . . . . A 86 SER C . 11531 1 808 . 1 1 86 86 SER CA C 13 57.01 . . . . . . A 86 SER CA . 11531 1 809 . 1 1 86 86 SER CB C 13 65.542 . . . . . . A 86 SER CB . 11531 1 810 . 1 1 86 86 SER N N 15 116.052 . . . . . . A 86 SER N . 11531 1 811 . 1 1 87 87 GLY H H 1 8.327 . . . . . . A 87 GLY H . 11531 1 812 . 1 1 87 87 GLY HA2 H 1 4.84 . . . . . . A 87 GLY HA2 . 11531 1 813 . 1 1 87 87 GLY HA3 H 1 3.795 . . . . . . A 87 GLY HA3 . 11531 1 814 . 1 1 87 87 GLY C C 13 172.606 . . . . . . A 87 GLY C . 11531 1 815 . 1 1 87 87 GLY CA C 13 43.861 . . . . . . A 87 GLY CA . 11531 1 816 . 1 1 87 87 GLY N N 15 113.166 . . . . . . A 87 GLY N . 11531 1 817 . 1 1 88 88 PRO HA H 1 4.558 . . . . . . A 88 PRO HA . 11531 1 818 . 1 1 88 88 PRO HB2 H 1 1.964 . . . . . . A 88 PRO HB2 . 11531 1 819 . 1 1 88 88 PRO HB3 H 1 1.964 . . . . . . A 88 PRO HB3 . 11531 1 820 . 1 1 88 88 PRO HG2 H 1 1.648 . . . . . . A 88 PRO HG2 . 11531 1 821 . 1 1 88 88 PRO HG3 H 1 1.648 . . . . . . A 88 PRO HG3 . 11531 1 822 . 1 1 88 88 PRO HD2 H 1 3.395 . . . . . . A 88 PRO HD2 . 11531 1 823 . 1 1 88 88 PRO HD3 H 1 3.395 . . . . . . A 88 PRO HD3 . 11531 1 824 . 1 1 88 88 PRO C C 13 178.548 . . . . . . A 88 PRO C . 11531 1 825 . 1 1 88 88 PRO CA C 13 63.357 . . . . . . A 88 PRO CA . 11531 1 826 . 1 1 88 88 PRO CB C 13 32.78 . . . . . . A 88 PRO CB . 11531 1 827 . 1 1 88 88 PRO CG C 13 26.208 . . . . . . A 88 PRO CG . 11531 1 828 . 1 1 88 88 PRO CD C 13 48.967 . . . . . . A 88 PRO CD . 11531 1 829 . 1 1 89 89 GLY H H 1 8.186 . . . . . . A 89 GLY H . 11531 1 830 . 1 1 89 89 GLY HA2 H 1 4.039 . . . . . . A 89 GLY HA2 . 11531 1 831 . 1 1 89 89 GLY HA3 H 1 3.375 . . . . . . A 89 GLY HA3 . 11531 1 832 . 1 1 89 89 GLY C C 13 171.631 . . . . . . A 89 GLY C . 11531 1 833 . 1 1 89 89 GLY CA C 13 45.207 . . . . . . A 89 GLY CA . 11531 1 834 . 1 1 89 89 GLY N N 15 109.742 . . . . . . A 89 GLY N . 11531 1 835 . 1 1 90 90 SER H H 1 7.96 . . . . . . A 90 SER H . 11531 1 836 . 1 1 90 90 SER HA H 1 4.745 . . . . . . A 90 SER HA . 11531 1 837 . 1 1 90 90 SER HB2 H 1 3.752 . . . . . . A 90 SER HB2 . 11531 1 838 . 1 1 90 90 SER HB3 H 1 3.567 . . . . . . A 90 SER HB3 . 11531 1 839 . 1 1 90 90 SER C C 13 171 . . . . . . A 90 SER C . 11531 1 840 . 1 1 90 90 SER CA C 13 56.2 . . . . . . A 90 SER CA . 11531 1 841 . 1 1 90 90 SER CB C 13 64.31 . . . . . . A 90 SER CB . 11531 1 842 . 1 1 90 90 SER N N 15 112.5 . . . . . . A 90 SER N . 11531 1 843 . 1 1 91 91 PRO HA H 1 4.75 . . . . . . A 91 PRO HA . 11531 1 844 . 1 1 91 91 PRO HB2 H 1 1.525 . . . . . . A 91 PRO HB2 . 11531 1 845 . 1 1 91 91 PRO HB3 H 1 1.433 . . . . . . A 91 PRO HB3 . 11531 1 846 . 1 1 91 91 PRO HG2 H 1 0.256 . . . . . . A 91 PRO HG2 . 11531 1 847 . 1 1 91 91 PRO HG3 H 1 0.133 . . . . . . A 91 PRO HG3 . 11531 1 848 . 1 1 91 91 PRO HD2 H 1 2.962 . . . . . . A 91 PRO HD2 . 11531 1 849 . 1 1 91 91 PRO HD3 H 1 2.79 . . . . . . A 91 PRO HD3 . 11531 1 850 . 1 1 91 91 PRO C C 13 176.336 . . . . . . A 91 PRO C . 11531 1 851 . 1 1 91 91 PRO CA C 13 63.005 . . . . . . A 91 PRO CA . 11531 1 852 . 1 1 91 91 PRO CB C 13 32.474 . . . . . . A 91 PRO CB . 11531 1 853 . 1 1 91 91 PRO CG C 13 26.178 . . . . . . A 91 PRO CG . 11531 1 854 . 1 1 91 91 PRO CD C 13 51.074 . . . . . . A 91 PRO CD . 11531 1 855 . 1 1 92 92 SER H H 1 9.232 . . . . . . A 92 SER H . 11531 1 856 . 1 1 92 92 SER HA H 1 4.85 . . . . . . A 92 SER HA . 11531 1 857 . 1 1 92 92 SER HB2 H 1 3.905 . . . . . . A 92 SER HB2 . 11531 1 858 . 1 1 92 92 SER HB3 H 1 3.905 . . . . . . A 92 SER HB3 . 11531 1 859 . 1 1 92 92 SER C C 13 173.119 . . . . . . A 92 SER C . 11531 1 860 . 1 1 92 92 SER CA C 13 57.13 . . . . . . A 92 SER CA . 11531 1 861 . 1 1 92 92 SER CB C 13 66.497 . . . . . . A 92 SER CB . 11531 1 862 . 1 1 92 92 SER N N 15 116.924 . . . . . . A 92 SER N . 11531 1 863 . 1 1 93 93 ASN H H 1 9.042 . . . . . . A 93 ASN H . 11531 1 864 . 1 1 93 93 ASN HA H 1 4.414 . . . . . . A 93 ASN HA . 11531 1 865 . 1 1 93 93 ASN HB2 H 1 3.094 . . . . . . A 93 ASN HB2 . 11531 1 866 . 1 1 93 93 ASN HB3 H 1 2.931 . . . . . . A 93 ASN HB3 . 11531 1 867 . 1 1 93 93 ASN C C 13 173.576 . . . . . . A 93 ASN C . 11531 1 868 . 1 1 93 93 ASN CA C 13 53.72 . . . . . . A 93 ASN CA . 11531 1 869 . 1 1 93 93 ASN CB C 13 36.764 . . . . . . A 93 ASN CB . 11531 1 870 . 1 1 93 93 ASN N N 15 116.499 . . . . . . A 93 ASN N . 11531 1 871 . 1 1 94 94 CYS H H 1 8.332 . . . . . . A 94 CYS H . 11531 1 872 . 1 1 94 94 CYS HA H 1 5.162 . . . . . . A 94 CYS HA . 11531 1 873 . 1 1 94 94 CYS HB2 H 1 3.173 . . . . . . A 94 CYS HB2 . 11531 1 874 . 1 1 94 94 CYS HB3 H 1 3.173 . . . . . . A 94 CYS HB3 . 11531 1 875 . 1 1 94 94 CYS C C 13 176.211 . . . . . . A 94 CYS C . 11531 1 876 . 1 1 94 94 CYS CA C 13 58.31 . . . . . . A 94 CYS CA . 11531 1 877 . 1 1 94 94 CYS CB C 13 37.276 . . . . . . A 94 CYS CB . 11531 1 878 . 1 1 94 94 CYS N N 15 117.299 . . . . . . A 94 CYS N . 11531 1 879 . 1 1 95 95 LYS H H 1 9.444 . . . . . . A 95 LYS H . 11531 1 880 . 1 1 95 95 LYS HA H 1 5.115 . . . . . . A 95 LYS HA . 11531 1 881 . 1 1 95 95 LYS HB2 H 1 1.618 . . . . . . A 95 LYS HB2 . 11531 1 882 . 1 1 95 95 LYS HB3 H 1 1.618 . . . . . . A 95 LYS HB3 . 11531 1 883 . 1 1 95 95 LYS HG2 H 1 1.328 . . . . . . A 95 LYS HG2 . 11531 1 884 . 1 1 95 95 LYS HG3 H 1 1.328 . . . . . . A 95 LYS HG3 . 11531 1 885 . 1 1 95 95 LYS HD2 H 1 1.478 . . . . . . A 95 LYS HD2 . 11531 1 886 . 1 1 95 95 LYS HD3 H 1 1.478 . . . . . . A 95 LYS HD3 . 11531 1 887 . 1 1 95 95 LYS HE2 H 1 2.861 . . . . . . A 95 LYS HE2 . 11531 1 888 . 1 1 95 95 LYS C C 13 174.831 . . . . . . A 95 LYS C . 11531 1 889 . 1 1 95 95 LYS CA C 13 56.274 . . . . . . A 95 LYS CA . 11531 1 890 . 1 1 95 95 LYS CB C 13 37.4 . . . . . . A 95 LYS CB . 11531 1 891 . 1 1 95 95 LYS CG C 13 24.714 . . . . . . A 95 LYS CG . 11531 1 892 . 1 1 95 95 LYS CD C 13 29.734 . . . . . . A 95 LYS CD . 11531 1 893 . 1 1 95 95 LYS CE C 13 42.115 . . . . . . A 95 LYS CE . 11531 1 894 . 1 1 95 95 LYS N N 15 130.358 . . . . . . A 95 LYS N . 11531 1 895 . 1 1 96 96 LEU H H 1 8.585 . . . . . . A 96 LEU H . 11531 1 896 . 1 1 96 96 LEU HA H 1 5.404 . . . . . . A 96 LEU HA . 11531 1 897 . 1 1 96 96 LEU HB2 H 1 1.619 . . . . . . A 96 LEU HB2 . 11531 1 898 . 1 1 96 96 LEU HB3 H 1 1.408 . . . . . . A 96 LEU HB3 . 11531 1 899 . 1 1 96 96 LEU HG H 1 1.346 . . . . . . A 96 LEU HG . 11531 1 900 . 1 1 96 96 LEU HD11 H 1 0.874 . . . . . . A 96 LEU HD11 . 11531 1 901 . 1 1 96 96 LEU HD12 H 1 0.874 . . . . . . A 96 LEU HD12 . 11531 1 902 . 1 1 96 96 LEU HD13 H 1 0.874 . . . . . . A 96 LEU HD13 . 11531 1 903 . 1 1 96 96 LEU HD21 H 1 0.779 . . . . . . A 96 LEU HD21 . 11531 1 904 . 1 1 96 96 LEU HD22 H 1 0.779 . . . . . . A 96 LEU HD22 . 11531 1 905 . 1 1 96 96 LEU HD23 H 1 0.779 . . . . . . A 96 LEU HD23 . 11531 1 906 . 1 1 96 96 LEU C C 13 176.292 . . . . . . A 96 LEU C . 11531 1 907 . 1 1 96 96 LEU CA C 13 52.798 . . . . . . A 96 LEU CA . 11531 1 908 . 1 1 96 96 LEU CB C 13 43.992 . . . . . . A 96 LEU CB . 11531 1 909 . 1 1 96 96 LEU CG C 13 26.907 . . . . . . A 96 LEU CG . 11531 1 910 . 1 1 96 96 LEU CD1 C 13 24.015 . . . . . . A 96 LEU CD1 . 11531 1 911 . 1 1 96 96 LEU CD2 C 13 26.93 . . . . . . A 96 LEU CD2 . 11531 1 912 . 1 1 96 96 LEU N N 15 124.108 . . . . . . A 96 LEU N . 11531 1 913 . 1 1 97 97 ASN H H 1 9.831 . . . . . . A 97 ASN H . 11531 1 914 . 1 1 97 97 ASN HA H 1 4.515 . . . . . . A 97 ASN HA . 11531 1 915 . 1 1 97 97 ASN HB2 H 1 3.066 . . . . . . A 97 ASN HB2 . 11531 1 916 . 1 1 97 97 ASN HB3 H 1 3.066 . . . . . . A 97 ASN HB3 . 11531 1 917 . 1 1 97 97 ASN C C 13 175.908 . . . . . . A 97 ASN C . 11531 1 918 . 1 1 97 97 ASN CA C 13 54.35 . . . . . . A 97 ASN CA . 11531 1 919 . 1 1 97 97 ASN CB C 13 36.405 . . . . . . A 97 ASN CB . 11531 1 920 . 1 1 97 97 ASN N N 15 129.441 . . . . . . A 97 ASN N . 11531 1 921 . 1 1 98 98 GLY H H 1 9.151 . . . . . . A 98 GLY H . 11531 1 922 . 1 1 98 98 GLY HA2 H 1 4.251 . . . . . . A 98 GLY HA2 . 11531 1 923 . 1 1 98 98 GLY HA3 H 1 3.67 . . . . . . A 98 GLY HA3 . 11531 1 924 . 1 1 98 98 GLY C C 13 173.992 . . . . . . A 98 GLY C . 11531 1 925 . 1 1 98 98 GLY CA C 13 45.649 . . . . . . A 98 GLY CA . 11531 1 926 . 1 1 98 98 GLY N N 15 103.707 . . . . . . A 98 GLY N . 11531 1 927 . 1 1 99 99 GLY H H 1 8.008 . . . . . . A 99 GLY H . 11531 1 928 . 1 1 99 99 GLY HA2 H 1 4.745 . . . . . . A 99 GLY HA2 . 11531 1 929 . 1 1 99 99 GLY HA3 H 1 3.858 . . . . . . A 99 GLY HA3 . 11531 1 930 . 1 1 99 99 GLY C C 13 173.296 . . . . . . A 99 GLY C . 11531 1 931 . 1 1 99 99 GLY CA C 13 43.487 . . . . . . A 99 GLY CA . 11531 1 932 . 1 1 99 99 GLY N N 15 110.326 . . . . . . A 99 GLY N . 11531 1 933 . 1 1 100 100 SER H H 1 8.591 . . . . . . A 100 SER H . 11531 1 934 . 1 1 100 100 SER HA H 1 4.568 . . . . . . A 100 SER HA . 11531 1 935 . 1 1 100 100 SER HB2 H 1 4.184 . . . . . . A 100 SER HB2 . 11531 1 936 . 1 1 100 100 SER HB3 H 1 4.002 . . . . . . A 100 SER HB3 . 11531 1 937 . 1 1 100 100 SER C C 13 176.972 . . . . . . A 100 SER C . 11531 1 938 . 1 1 100 100 SER CA C 13 58.872 . . . . . . A 100 SER CA . 11531 1 939 . 1 1 100 100 SER CB C 13 64.242 . . . . . . A 100 SER CB . 11531 1 940 . 1 1 100 100 SER N N 15 114.442 . . . . . . A 100 SER N . 11531 1 941 . 1 1 101 101 CYS H H 1 9.583 . . . . . . A 101 CYS H . 11531 1 942 . 1 1 101 101 CYS HA H 1 4.505 . . . . . . A 101 CYS HA . 11531 1 943 . 1 1 101 101 CYS HB2 H 1 4.223 . . . . . . A 101 CYS HB2 . 11531 1 944 . 1 1 101 101 CYS HB3 H 1 3.384 . . . . . . A 101 CYS HB3 . 11531 1 945 . 1 1 101 101 CYS C C 13 174.178 . . . . . . A 101 CYS C . 11531 1 946 . 1 1 101 101 CYS CA C 13 56.523 . . . . . . A 101 CYS CA . 11531 1 947 . 1 1 101 101 CYS CB C 13 40.05 . . . . . . A 101 CYS CB . 11531 1 948 . 1 1 101 101 CYS N N 15 121.551 . . . . . . A 101 CYS N . 11531 1 949 . 1 1 102 102 ASP H H 1 8.262 . . . . . . A 102 ASP H . 11531 1 950 . 1 1 102 102 ASP HA H 1 4.832 . . . . . . A 102 ASP HA . 11531 1 951 . 1 1 102 102 ASP HB2 H 1 2.937 . . . . . . A 102 ASP HB2 . 11531 1 952 . 1 1 102 102 ASP HB3 H 1 2.771 . . . . . . A 102 ASP HB3 . 11531 1 953 . 1 1 102 102 ASP C C 13 176.861 . . . . . . A 102 ASP C . 11531 1 954 . 1 1 102 102 ASP CA C 13 53.71 . . . . . . A 102 ASP CA . 11531 1 955 . 1 1 102 102 ASP CB C 13 41.753 . . . . . . A 102 ASP CB . 11531 1 956 . 1 1 102 102 ASP N N 15 116.437 . . . . . . A 102 ASP N . 11531 1 957 . 1 1 103 103 GLY H H 1 8.315 . . . . . . A 103 GLY H . 11531 1 958 . 1 1 103 103 GLY HA2 H 1 4.026 . . . . . . A 103 GLY HA2 . 11531 1 959 . 1 1 103 103 GLY HA3 H 1 4.026 . . . . . . A 103 GLY HA3 . 11531 1 960 . 1 1 103 103 GLY C C 13 174.702 . . . . . . A 103 GLY C . 11531 1 961 . 1 1 103 103 GLY CA C 13 46.04 . . . . . . A 103 GLY CA . 11531 1 962 . 1 1 103 103 GLY N N 15 109.035 . . . . . . A 103 GLY N . 11531 1 963 . 1 1 104 104 THR H H 1 7.958 . . . . . . A 104 THR H . 11531 1 964 . 1 1 104 104 THR HA H 1 4.443 . . . . . . A 104 THR HA . 11531 1 965 . 1 1 104 104 THR HB H 1 4.195 . . . . . . A 104 THR HB . 11531 1 966 . 1 1 104 104 THR HG21 H 1 1.225 . . . . . . A 104 THR HG21 . 11531 1 967 . 1 1 104 104 THR HG22 H 1 1.225 . . . . . . A 104 THR HG22 . 11531 1 968 . 1 1 104 104 THR HG23 H 1 1.225 . . . . . . A 104 THR HG23 . 11531 1 969 . 1 1 104 104 THR C C 13 174.3 . . . . . . A 104 THR C . 11531 1 970 . 1 1 104 104 THR CA C 13 62.004 . . . . . . A 104 THR CA . 11531 1 971 . 1 1 104 104 THR CB C 13 70.35 . . . . . . A 104 THR CB . 11531 1 972 . 1 1 104 104 THR CG2 C 13 21.532 . . . . . . A 104 THR CG2 . 11531 1 973 . 1 1 104 104 THR N N 15 112.682 . . . . . . A 104 THR N . 11531 1 974 . 1 1 105 105 SER H H 1 8.133 . . . . . . A 105 SER H . 11531 1 975 . 1 1 105 105 SER HA H 1 4.347 . . . . . . A 105 SER HA . 11531 1 976 . 1 1 105 105 SER HB2 H 1 3.929 . . . . . . A 105 SER HB2 . 11531 1 977 . 1 1 105 105 SER HB3 H 1 3.929 . . . . . . A 105 SER HB3 . 11531 1 978 . 1 1 105 105 SER C C 13 178.557 . . . . . . A 105 SER C . 11531 1 979 . 1 1 105 105 SER CA C 13 60.248 . . . . . . A 105 SER CA . 11531 1 980 . 1 1 105 105 SER CB C 13 65.983 . . . . . . A 105 SER CB . 11531 1 981 . 1 1 105 105 SER N N 15 122.96 . . . . . . A 105 SER N . 11531 1 stop_ save_