data_16770 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16770 _Entry.Title ; NMR solution structure of a soluble PrgI mutant from Salmonella Typhimurium ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-03-09 _Entry.Accession_date 2010-03-09 _Entry.Last_release_date 2010-07-27 _Entry.Original_release_date 2010-07-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'NMR solution structure of a functional full length PrgI mutant of the S. thyphimurium Type Three Secretion System' _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 Holger Schmidt . . . 16770 2 Oemer Poyraz . . . 16770 3 Karsten Seidel . . . 16770 4 Friedmar Delissen . . . 16770 5 Christian Ader . . . 16770 6 Hezi Tenenboim . . . 16770 7 Christian Goosmann . . . 16770 8 Britta Laube . . . 16770 9 Andreas Thuenemann . F. . 16770 10 Arturo Zychlinski . . . 16770 11 Marc Baldus . . . 16770 12 Adam Lange . . . 16770 13 Christian Griesinger . . . 16770 14 Michael Kolbe . . . 16770 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' . 16770 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'bacterial pathogenesis' . 16770 'needle protomer' . 16770 'NMR solution structure' . 16770 PrgI . 16770 'protein transport' . 16770 'type three secretion needle' . 16770 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16770 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 335 16770 '15N chemical shifts' 89 16770 '1H chemical shifts' 568 16770 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 . . 2010-07-27 2010-03-09 original author . 16770 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KV7 'BMRB Entry Tracking System' 16770 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16770 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20543831 _Citation.Full_citation . _Citation.Title 'Protein refolding is required for assembly of the type three secretion needle.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Mol. Biol.' _Citation.Journal_name_full 'Nature structural & molecular biology' _Citation.Journal_volume 17 _Citation.Journal_issue 7 _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 788 _Citation.Page_last 792 _Citation.Year 2010 _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 Omer Poyraz . . . 16770 1 2 Holger Schmidt . . . 16770 1 3 Karsten Seidel . . . 16770 1 4 Friedmar Delissen . . . 16770 1 5 Christian Ader . . . 16770 1 6 Hezi Tenenboim . . . 16770 1 7 Christian Goosmann . . . 16770 1 8 Britta Laube . . . 16770 1 9 Andreas Thunemann . F. . 16770 1 10 Arturo Zychlinsky . . . 16770 1 11 Marc Baldus . . . 16770 1 12 Adam Lange . . . 16770 1 13 Christian Griesinger . . . 16770 1 14 Michael Kolbe . . . 16770 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16770 _Assembly.ID 1 _Assembly.Name 'PrgI mutant' _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 PrgI 1 $entity A . yes native no no . . . 16770 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 16770 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PrgI _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 ; GSHMATPWSGYLDDVSAKFD TGVDNLQTQVTEALDKLAAK PSDPALLAAYQSKLSEYNLY RNAQSNTAKAFKDIDAAIIQ NFR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues G1-H3 represent a non-native remainder of the cleavage of the affinity tag. A68 & A70 are mutated residues and correspond to valines in the wild type sequence. ; _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 83 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'V68A, V70A' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9091.127 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 18276 . PrgI . . . . . 96.39 80 97.50 97.50 2.81e-48 . . . . 16770 1 2 no PDB 2KV7 . "Nmr Solution Structure Of A Soluble Prgi Mutant From Salmone Typhimurium" . . . . . 100.00 83 100.00 100.00 2.82e-52 . . . . 16770 1 3 no PDB 2LPZ . "Atomic Model Of The Type-Iii Secretion System Needle" . . . . . 96.39 80 97.50 97.50 2.81e-48 . . . . 16770 1 4 no PDB 2MEX . "Structure Of The Tetrameric Building Block Of The Salmonella Typhimurium Prgi Type Three Secretion System Needle" . . . . . 96.39 80 97.50 97.50 2.81e-48 . . . . 16770 1 5 no PDB 2X9C . "Crystal Structure Of A Soluble Prgi Mutant From Salmonella Typhimurium" . . . . . 100.00 83 100.00 100.00 2.82e-52 . . . . 16770 1 6 no PDB 3ZQB . "Prgi-Sipd From Salmonella Typhimurium" . . . . . 100.00 305 97.59 97.59 4.02e-49 . . . . 16770 1 7 no PDB 3ZQE . "Prgi-Sipd From Salmonella Typhimurium In Complex With Deoxycholate" . . . . . 100.00 305 97.59 97.59 4.02e-49 . . . . 16770 1 8 no DBJ BAJ37865 . "pathogenicity 1 island effector protein [Salmonella enterica subsp. enterica serovar Typhimurium str. T000240]" . . . . . 96.39 80 97.50 97.50 2.81e-48 . . . . 16770 1 9 no DBJ BAP08778 . "pathogenicity 1 island effector protein [Salmonella enterica subsp. enterica serovar Typhimurium str. L-3553]" . . . . . 96.39 80 97.50 97.50 2.81e-48 . . . . 16770 1 10 no EMBL CAR34293 . "pathogenicity 1 island effector protein [Salmonella enterica subsp. enterica serovar Enteritidis str. P125109]" . . . . . 96.39 80 97.50 97.50 2.81e-48 . . . . 16770 1 11 no EMBL CAR38585 . "pathogenicity 1 island effector protein [Salmonella enterica subsp. enterica serovar Gallinarum str. 287/91]" . . . . . 96.39 80 97.50 97.50 2.81e-48 . . . . 16770 1 12 no EMBL CBG25842 . "pathogenicity 1 island effector protein [Salmonella enterica subsp. enterica serovar Typhimurium str. D23580]" . . . . . 96.39 80 97.50 97.50 2.81e-48 . . . . 16770 1 13 no EMBL CBW18951 . "type III secretion system apparatus [Salmonella enterica subsp. enterica serovar Typhimurium str. SL1344]" . . . . . 96.39 80 97.50 97.50 2.81e-48 . . . . 16770 1 14 no EMBL CCF89508 . "needle complex major subunit [Salmonella enterica subsp. enterica serovar Senftenberg str. SS209]" . . . . . 96.39 80 97.50 97.50 2.81e-48 . . . . 16770 1 15 no GB AAB60189 . "PrgI protein [Salmonella enterica subsp. enterica serovar Typhimurium]" . . . . . 96.39 80 97.50 97.50 2.81e-48 . . . . 16770 1 16 no GB AAL21753 . "cytoplasmic cell invasion protein [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" . . . . . 96.39 80 97.50 97.50 2.81e-48 . . . . 16770 1 17 no GB AAX49613 . "PrgI [Salmonella enterica subsp. enterica serovar Gallinarum]" . . . . . 96.39 80 97.50 97.50 2.81e-48 . . . . 16770 1 18 no GB AAX66711 . "cell invasion protein; cytoplasmic [Salmonella enterica subsp. enterica serovar Choleraesuis str. SC-B67]" . . . . . 96.39 80 97.50 97.50 2.81e-48 . . . . 16770 1 19 no GB ACF64232 . "type III secretion apparatus needle protein [Salmonella enterica subsp. enterica serovar Newport str. SL254]" . . . . . 96.39 80 97.50 97.50 2.81e-48 . . . . 16770 1 20 no REF NP_461794 . "secretion system protein PrgI [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" . . . . . 96.39 80 97.50 97.50 2.81e-48 . . . . 16770 1 21 no REF WP_000235228 . "protein PrgI [Salmonella enterica]" . . . . . 96.39 80 97.50 97.50 2.81e-48 . . . . 16770 1 22 no REF YP_009073587 . "PrgI protein [Salmonella enterica subsp. enterica serovar Typhimurium]" . . . . . 96.39 80 97.50 97.50 2.81e-48 . . . . 16770 1 23 no SP P41784 . "RecName: Full=Protein PrgI" . . . . . 96.39 80 97.50 97.50 2.81e-48 . . . . 16770 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; assembles to a needle-like structure of the TTSS. Essential for bacterial infectivity. ; 16770 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 . GLY . 16770 1 2 . SER . 16770 1 3 . HIS . 16770 1 4 . MET . 16770 1 5 . ALA . 16770 1 6 . THR . 16770 1 7 . PRO . 16770 1 8 . TRP . 16770 1 9 . SER . 16770 1 10 . GLY . 16770 1 11 . TYR . 16770 1 12 . LEU . 16770 1 13 . ASP . 16770 1 14 . ASP . 16770 1 15 . VAL . 16770 1 16 . SER . 16770 1 17 . ALA . 16770 1 18 . LYS . 16770 1 19 . PHE . 16770 1 20 . ASP . 16770 1 21 . THR . 16770 1 22 . GLY . 16770 1 23 . VAL . 16770 1 24 . ASP . 16770 1 25 . ASN . 16770 1 26 . LEU . 16770 1 27 . GLN . 16770 1 28 . THR . 16770 1 29 . GLN . 16770 1 30 . VAL . 16770 1 31 . THR . 16770 1 32 . GLU . 16770 1 33 . ALA . 16770 1 34 . LEU . 16770 1 35 . ASP . 16770 1 36 . LYS . 16770 1 37 . LEU . 16770 1 38 . ALA . 16770 1 39 . ALA . 16770 1 40 . LYS . 16770 1 41 . PRO . 16770 1 42 . SER . 16770 1 43 . ASP . 16770 1 44 . PRO . 16770 1 45 . ALA . 16770 1 46 . LEU . 16770 1 47 . LEU . 16770 1 48 . ALA . 16770 1 49 . ALA . 16770 1 50 . TYR . 16770 1 51 . GLN . 16770 1 52 . SER . 16770 1 53 . LYS . 16770 1 54 . LEU . 16770 1 55 . SER . 16770 1 56 . GLU . 16770 1 57 . TYR . 16770 1 58 . ASN . 16770 1 59 . LEU . 16770 1 60 . TYR . 16770 1 61 . ARG . 16770 1 62 . ASN . 16770 1 63 . ALA . 16770 1 64 . GLN . 16770 1 65 . SER . 16770 1 66 . ASN . 16770 1 67 . THR . 16770 1 68 . ALA . 16770 1 69 . LYS . 16770 1 70 . ALA . 16770 1 71 . PHE . 16770 1 72 . LYS . 16770 1 73 . ASP . 16770 1 74 . ILE . 16770 1 75 . ASP . 16770 1 76 . ALA . 16770 1 77 . ALA . 16770 1 78 . ILE . 16770 1 79 . ILE . 16770 1 80 . GLN . 16770 1 81 . ASN . 16770 1 82 . PHE . 16770 1 83 . ARG . 16770 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 16770 1 . SER 2 2 16770 1 . HIS 3 3 16770 1 . MET 4 4 16770 1 . ALA 5 5 16770 1 . THR 6 6 16770 1 . PRO 7 7 16770 1 . TRP 8 8 16770 1 . SER 9 9 16770 1 . GLY 10 10 16770 1 . TYR 11 11 16770 1 . LEU 12 12 16770 1 . ASP 13 13 16770 1 . ASP 14 14 16770 1 . VAL 15 15 16770 1 . SER 16 16 16770 1 . ALA 17 17 16770 1 . LYS 18 18 16770 1 . PHE 19 19 16770 1 . ASP 20 20 16770 1 . THR 21 21 16770 1 . GLY 22 22 16770 1 . VAL 23 23 16770 1 . ASP 24 24 16770 1 . ASN 25 25 16770 1 . LEU 26 26 16770 1 . GLN 27 27 16770 1 . THR 28 28 16770 1 . GLN 29 29 16770 1 . VAL 30 30 16770 1 . THR 31 31 16770 1 . GLU 32 32 16770 1 . ALA 33 33 16770 1 . LEU 34 34 16770 1 . ASP 35 35 16770 1 . LYS 36 36 16770 1 . LEU 37 37 16770 1 . ALA 38 38 16770 1 . ALA 39 39 16770 1 . LYS 40 40 16770 1 . PRO 41 41 16770 1 . SER 42 42 16770 1 . ASP 43 43 16770 1 . PRO 44 44 16770 1 . ALA 45 45 16770 1 . LEU 46 46 16770 1 . LEU 47 47 16770 1 . ALA 48 48 16770 1 . ALA 49 49 16770 1 . TYR 50 50 16770 1 . GLN 51 51 16770 1 . SER 52 52 16770 1 . LYS 53 53 16770 1 . LEU 54 54 16770 1 . SER 55 55 16770 1 . GLU 56 56 16770 1 . TYR 57 57 16770 1 . ASN 58 58 16770 1 . LEU 59 59 16770 1 . TYR 60 60 16770 1 . ARG 61 61 16770 1 . ASN 62 62 16770 1 . ALA 63 63 16770 1 . GLN 64 64 16770 1 . SER 65 65 16770 1 . ASN 66 66 16770 1 . THR 67 67 16770 1 . ALA 68 68 16770 1 . LYS 69 69 16770 1 . ALA 70 70 16770 1 . PHE 71 71 16770 1 . LYS 72 72 16770 1 . ASP 73 73 16770 1 . ILE 74 74 16770 1 . ASP 75 75 16770 1 . ALA 76 76 16770 1 . ALA 77 77 16770 1 . ILE 78 78 16770 1 . ILE 79 79 16770 1 . GLN 80 80 16770 1 . ASN 81 81 16770 1 . PHE 82 82 16770 1 . ARG 83 83 16770 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 16770 _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 $entity . 28901 organism . 'Salmonella typhimurium' 'Salmonella enterica' . . Bacteria . Salmonella typhimurium SL1344 'enterica serovar' . . . . . . . . . . . . . . prgI . . . . 16770 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 16770 _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 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3) RIL' . . . . . . . . . . . . . . . pET28a(+) . . . . . . 16770 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_15N _Sample.Sf_category sample _Sample.Sf_framecode sample_15N _Sample.Entry_ID 16770 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.3 mM PrgI* 20 mM MES 20 mM NaCl pH 5.5 ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 PrgI* '[U-100% 15N]' . . 1 $entity . . 0.3 . . mM . . . . 16770 1 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 16770 1 3 NaCl 'natural abundance' . . . . . . 20 . . mM . . . . 16770 1 stop_ save_ save_sample_15N13C _Sample.Sf_category sample _Sample.Sf_framecode sample_15N13C _Sample.Entry_ID 16770 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.3 mM PrgI* 20 mM MES 20 mM NaCl pH 5.5 ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 PrgI* '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 0.3 . . mM . . . . 16770 2 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 16770 2 3 NaCl 'natural abundance' . . . . . . 20 . . mM . . . . 16770 2 stop_ save_ save_sample_15Naniso _Sample.Sf_category sample _Sample.Sf_framecode sample_15Naniso _Sample.Entry_ID 16770 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.3 mM PrgI* 20 mM MES 20 mM NaCl pH 5.5 18mg/ml pf1 phages ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 PrgI* '[U-100% 15N]' . . 1 $entity . . 0.3 . . mM . . . . 16770 3 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 16770 3 3 NaCl 'natural abundance' . . . . . . 20 . . mM . . . . 16770 3 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 16770 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; 0.3 mM PrgI* 20 mM MES 20 mM NaCl pH 5.5 ; loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 16770 1 pH 5.5 . pH 16770 1 pressure 1 . atm 16770 1 temperature 283 . K 16770 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16770 _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' . . 16770 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16770 1 stop_ save_ save_AtnosCandid _Software.Sf_category software _Software.Sf_framecode AtnosCandid _Software.Entry_ID 16770 _Software.ID 2 _Software.Name ATHNOS-CANDID _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Herrmann, Guntert and Wuthrich' . . 16770 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16770 2 'peak picking' 16770 2 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 16770 _Software.ID 3 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 16770 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16770 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16770 _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' . . 16770 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16770 4 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16770 _Software.ID 5 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details 'refinement with RDCs' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16770 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16770 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_900cryo _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 900cryo _NMR_spectrometer.Entry_ID 16770 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_800cryo _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 800cryo _NMR_spectrometer.Entry_ID 16770 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_700 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 700 _NMR_spectrometer.Entry_ID 16770 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_600cryo _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600cryo _NMR_spectrometer.Entry_ID 16770 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600 _NMR_spectrometer.Entry_ID 16770 _NMR_spectrometer.ID 5 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16770 _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 900cryo Bruker Avance . 900 . . . 16770 1 2 800cryo Bruker Avance . 800 . . . 16770 1 3 700 Bruker Avance . 700 . . . 16770 1 4 600cryo Bruker Avance . 600 . . . 16770 1 5 600 Bruker Avance . 600 . . . 16770 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 16770 _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_15N isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16770 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_15N13C isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16770 1 3 '3D HNCACB' no . . . . . . . . . . 2 $sample_15N13C isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16770 1 4 '3D HNCA' no . . . . . . . . . . 2 $sample_15N13C isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16770 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_15N13C isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16770 1 6 '3D HNCO' no . . . . . . . . . . 2 $sample_15N13C isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16770 1 7 '3D HCCH-COSY' no . . . . . . . . . . 2 $sample_15N13C isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16770 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_15N13C isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16770 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_15N isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16770 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_15N13C isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16770 1 11 '2D 1H-15N TROSY' no . . . . . . . . . . 1 $sample_15N isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16770 1 12 '2D 1H-15N COCAINE' no . . . . . . . . . . 1 $sample_15N isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16770 1 13 '2D 1H-15N TROSY' no . . . . . . . . . . 3 $sample_15Naniso anisotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16770 1 14 '2D 1H-15N COCAINE' no . . . . . . . . . . 3 $sample_15Naniso anisotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16770 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 16770 _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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 16770 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16770 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16770 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 16770 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _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' . . . 16770 1 2 '2D 1H-13C HSQC' . . . 16770 1 3 '3D HNCACB' . . . 16770 1 4 '3D HNCA' . . . 16770 1 5 '3D CBCA(CO)NH' . . . 16770 1 6 '3D HNCO' . . . 16770 1 7 '3D HCCH-COSY' . . . 16770 1 8 '3D HCCH-TOCSY' . . . 16770 1 9 '3D 1H-15N NOESY' . . . 16770 1 10 '3D 1H-13C NOESY' . . . 16770 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $NMRPipe . . 16770 1 3 $CARA . . 16770 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 1 1 GLY H H 1 8.669 0.02 . 1 . . . . 1 G HN . 16770 1 2 . 1 1 1 1 GLY HA2 H 1 3.789 0.02 . 2 . . . . 1 G QA . 16770 1 3 . 1 1 1 1 GLY HA3 H 1 3.789 0.02 . 2 . . . . 1 G QA . 16770 1 4 . 1 1 1 1 GLY C C 13 181.535 0.3 . 1 . . . . 1 G C . 16770 1 5 . 1 1 1 1 GLY CA C 13 43.105 0.3 . 1 . . . . 1 G CA . 16770 1 6 . 1 1 2 2 SER H H 1 8.68 0.02 . 1 . . . . 2 S HN . 16770 1 7 . 1 1 2 2 SER HA H 1 4.377 0.02 . 1 . . . . 2 S HA . 16770 1 8 . 1 1 2 2 SER HB2 H 1 3.726 0.02 . 2 . . . . 2 S QB . 16770 1 9 . 1 1 2 2 SER HB3 H 1 3.726 0.02 . 2 . . . . 2 S QB . 16770 1 10 . 1 1 2 2 SER C C 13 174.144 0.3 . 1 . . . . 2 S C . 16770 1 11 . 1 1 2 2 SER CA C 13 58.074 0.3 . 1 . . . . 2 S CA . 16770 1 12 . 1 1 2 2 SER CB C 13 63.785 0.3 . 1 . . . . 2 S CB . 16770 1 13 . 1 1 2 2 SER N N 15 115.681 0.3 . 1 . . . . 2 S N . 16770 1 14 . 1 1 3 3 HIS H H 1 8.72 0.02 . 1 . . . . 3 H HN . 16770 1 15 . 1 1 3 3 HIS HA H 1 4.625 0.02 . 1 . . . . 3 H HA . 16770 1 16 . 1 1 3 3 HIS HB2 H 1 3.054 0.02 . 2 . . . . 3 H HB2 . 16770 1 17 . 1 1 3 3 HIS HB3 H 1 3.159 0.02 . 2 . . . . 3 H HB3 . 16770 1 18 . 1 1 3 3 HIS HD2 H 1 7.139 0.02 . 1 . . . . 3 H HD2 . 16770 1 19 . 1 1 3 3 HIS HE1 H 1 8.391 0.02 . 1 . . . . 3 H HE1 . 16770 1 20 . 1 1 3 3 HIS C C 13 174.133 0.3 . 1 . . . . 3 H C . 16770 1 21 . 1 1 3 3 HIS CA C 13 55.289 0.3 . 1 . . . . 3 H CA . 16770 1 22 . 1 1 3 3 HIS CB C 13 29.032 0.3 . 1 . . . . 3 H CB . 16770 1 23 . 1 1 3 3 HIS CD2 C 13 119.909 0.3 . 1 . . . . 3 H CD2 . 16770 1 24 . 1 1 3 3 HIS CE1 C 13 136.391 0.3 . 1 . . . . 3 H CE1 . 16770 1 25 . 1 1 3 3 HIS N N 15 120.87 0.3 . 1 . . . . 3 H N . 16770 1 26 . 1 1 4 4 MET H H 1 8.447 0.02 . 1 . . . . 4 M HN . 16770 1 27 . 1 1 4 4 MET HA H 1 4.355 0.02 . 1 . . . . 4 M HA . 16770 1 28 . 1 1 4 4 MET HB2 H 1 1.861 0.02 . 2 . . . . 4 M HB2 . 16770 1 29 . 1 1 4 4 MET HB3 H 1 1.961 0.02 . 2 . . . . 4 M HB3 . 16770 1 30 . 1 1 4 4 MET HE1 H 1 1.982 0.02 . 1 . . . . 4 M QE . 16770 1 31 . 1 1 4 4 MET HE2 H 1 1.982 0.02 . 1 . . . . 4 M QE . 16770 1 32 . 1 1 4 4 MET HE3 H 1 1.982 0.02 . 1 . . . . 4 M QE . 16770 1 33 . 1 1 4 4 MET HG2 H 1 2.4 0.02 . 2 . . . . 4 M HG2 . 16770 1 34 . 1 1 4 4 MET HG3 H 1 2.456 0.02 . 2 . . . . 4 M HG3 . 16770 1 35 . 1 1 4 4 MET C C 13 175.507 0.3 . 1 . . . . 4 M C . 16770 1 36 . 1 1 4 4 MET CA C 13 55.142 0.3 . 1 . . . . 4 M CA . 16770 1 37 . 1 1 4 4 MET CB C 13 32.941 0.3 . 1 . . . . 4 M CB . 16770 1 38 . 1 1 4 4 MET CE C 13 16.715 0.3 . 1 . . . . 4 M CE . 16770 1 39 . 1 1 4 4 MET CG C 13 31.633 0.3 . 1 . . . . 4 M CG . 16770 1 40 . 1 1 4 4 MET N N 15 122.574 0.3 . 1 . . . . 4 M N . 16770 1 41 . 1 1 5 5 ALA H H 1 8.494 0.02 . 1 . . . . 5 A HN . 16770 1 42 . 1 1 5 5 ALA HA H 1 4.253 0.02 . 1 . . . . 5 A HA . 16770 1 43 . 1 1 5 5 ALA HB1 H 1 1.289 0.02 . 1 . . . . 5 A QB . 16770 1 44 . 1 1 5 5 ALA HB2 H 1 1.289 0.02 . 1 . . . . 5 A QB . 16770 1 45 . 1 1 5 5 ALA HB3 H 1 1.289 0.02 . 1 . . . . 5 A QB . 16770 1 46 . 1 1 5 5 ALA C C 13 177.357 0.3 . 1 . . . . 5 A C . 16770 1 47 . 1 1 5 5 ALA CA C 13 52.402 0.3 . 1 . . . . 5 A CA . 16770 1 48 . 1 1 5 5 ALA CB C 13 19.075 0.3 . 1 . . . . 5 A CB . 16770 1 49 . 1 1 5 5 ALA N N 15 126.111 0.3 . 1 . . . . 5 A N . 16770 1 50 . 1 1 6 6 THR H H 1 8.182 0.02 . 1 . . . . 6 T HN . 16770 1 51 . 1 1 6 6 THR HA H 1 4.42 0.02 . 1 . . . . 6 T HA . 16770 1 52 . 1 1 6 6 THR HB H 1 3.883 0.02 . 1 . . . . 6 T HB . 16770 1 53 . 1 1 6 6 THR HG21 H 1 1.095 0.02 . 1 . . . . 6 T QG2 . 16770 1 54 . 1 1 6 6 THR HG22 H 1 1.095 0.02 . 1 . . . . 6 T QG2 . 16770 1 55 . 1 1 6 6 THR HG23 H 1 1.095 0.02 . 1 . . . . 6 T QG2 . 16770 1 56 . 1 1 6 6 THR CA C 13 59.209 0.3 . 1 . . . . 6 T CA . 16770 1 57 . 1 1 6 6 THR CB C 13 69.568 0.3 . 1 . . . . 6 T CB . 16770 1 58 . 1 1 6 6 THR CG2 C 13 21.29 0.3 . 1 . . . . 6 T CG2 . 16770 1 59 . 1 1 6 6 THR N N 15 115.244 0.3 . 1 . . . . 6 T N . 16770 1 60 . 1 1 7 7 PRO HA H 1 4.262 0.02 . 1 . . . . 7 P HA . 16770 1 61 . 1 1 7 7 PRO HB2 H 1 1.624 0.02 . 2 . . . . 7 P HB2 . 16770 1 62 . 1 1 7 7 PRO HB3 H 1 2.112 0.02 . 2 . . . . 7 P HB3 . 16770 1 63 . 1 1 7 7 PRO HD2 H 1 3.385 0.02 . 2 . . . . 7 P HD2 . 16770 1 64 . 1 1 7 7 PRO HD3 H 1 3.637 0.02 . 2 . . . . 7 P HD3 . 16770 1 65 . 1 1 7 7 PRO HG2 H 1 1.788 0.02 . 2 . . . . 7 P QG . 16770 1 66 . 1 1 7 7 PRO HG3 H 1 1.788 0.02 . 2 . . . . 7 P QG . 16770 1 67 . 1 1 7 7 PRO C C 13 176.417 0.3 . 1 . . . . 7 P C . 16770 1 68 . 1 1 7 7 PRO CA C 13 63.428 0.3 . 1 . . . . 7 P CA . 16770 1 69 . 1 1 7 7 PRO CB C 13 31.741 0.3 . 1 . . . . 7 P CB . 16770 1 70 . 1 1 7 7 PRO CD C 13 50.757 0.3 . 1 . . . . 7 P CD . 16770 1 71 . 1 1 7 7 PRO CG C 13 27.277 0.3 . 1 . . . . 7 P CG . 16770 1 72 . 1 1 8 8 TRP H H 1 7.992 0.02 . 1 . . . . 8 W HN . 16770 1 73 . 1 1 8 8 TRP HA H 1 4.597 0.02 . 1 . . . . 8 W HA . 16770 1 74 . 1 1 8 8 TRP HB2 H 1 3.202 0.02 . 2 . . . . 8 W QB . 16770 1 75 . 1 1 8 8 TRP HB3 H 1 3.202 0.02 . 2 . . . . 8 W QB . 16770 1 76 . 1 1 8 8 TRP HD1 H 1 7.148 0.02 . 1 . . . . 8 W HD1 . 16770 1 77 . 1 1 8 8 TRP HE1 H 1 10.194 0.02 . 1 . . . . 8 W HE1 . 16770 1 78 . 1 1 8 8 TRP HE3 H 1 7.448 0.02 . 1 . . . . 8 W HE3 . 16770 1 79 . 1 1 8 8 TRP HH2 H 1 7.042 0.02 . 1 . . . . 8 W HH2 . 16770 1 80 . 1 1 8 8 TRP HZ2 H 1 7.3 0.02 . 1 . . . . 8 W HZ2 . 16770 1 81 . 1 1 8 8 TRP HZ3 H 1 6.97 0.02 . 1 . . . . 8 W HZ3 . 16770 1 82 . 1 1 8 8 TRP C C 13 176.293 0.3 . 1 . . . . 8 W C . 16770 1 83 . 1 1 8 8 TRP CA C 13 57.268 0.3 . 1 . . . . 8 W CA . 16770 1 84 . 1 1 8 8 TRP CB C 13 29.092 0.3 . 1 . . . . 8 W CB . 16770 1 85 . 1 1 8 8 TRP CD1 C 13 127.201 0.3 . 1 . . . . 8 W CD1 . 16770 1 86 . 1 1 8 8 TRP CE3 C 13 120.694 0.3 . 1 . . . . 8 W CE3 . 16770 1 87 . 1 1 8 8 TRP CH2 C 13 124.554 0.3 . 1 . . . . 8 W CH2 . 16770 1 88 . 1 1 8 8 TRP CZ2 C 13 114.442 0.3 . 1 . . . . 8 W CZ2 . 16770 1 89 . 1 1 8 8 TRP CZ3 C 13 122.024 0.3 . 1 . . . . 8 W CZ3 . 16770 1 90 . 1 1 8 8 TRP N N 15 120.143 0.3 . 1 . . . . 8 W N . 16770 1 91 . 1 1 8 8 TRP NE1 N 15 130.28 0.3 . 1 . . . . 8 W NE1 . 16770 1 92 . 1 1 9 9 SER H H 1 8.043 0.02 . 1 . . . . 9 S HN . 16770 1 93 . 1 1 9 9 SER HA H 1 4.181 0.02 . 1 . . . . 9 S HA . 16770 1 94 . 1 1 9 9 SER HB2 H 1 3.62 0.02 . 2 . . . . 9 S HB2 . 16770 1 95 . 1 1 9 9 SER HB3 H 1 3.71 0.02 . 2 . . . . 9 S HB3 . 16770 1 96 . 1 1 9 9 SER C C 13 174.421 0.3 . 1 . . . . 9 S C . 16770 1 97 . 1 1 9 9 SER CA C 13 58.546 0.3 . 1 . . . . 9 S CA . 16770 1 98 . 1 1 9 9 SER CB C 13 63.63 0.3 . 1 . . . . 9 S CB . 16770 1 99 . 1 1 9 9 SER N N 15 118.779 0.3 . 1 . . . . 9 S N . 16770 1 100 . 1 1 10 10 GLY H H 1 7.349 0.02 . 1 . . . . 10 G HN . 16770 1 101 . 1 1 10 10 GLY HA2 H 1 3.62 0.02 . 1 . . . . 10 G HA1 . 16770 1 102 . 1 1 10 10 GLY HA3 H 1 3.462 0.02 . 1 . . . . 10 G HA2 . 16770 1 103 . 1 1 10 10 GLY C C 13 173.48 0.3 . 1 . . . . 10 G C . 16770 1 104 . 1 1 10 10 GLY CA C 13 45.028 0.3 . 1 . . . . 10 G CA . 16770 1 105 . 1 1 10 10 GLY N N 15 109.947 0.3 . 1 . . . . 10 G N . 16770 1 106 . 1 1 11 11 TYR H H 1 7.835 0.02 . 1 . . . . 11 Y HN . 16770 1 107 . 1 1 11 11 TYR HA H 1 4.393 0.02 . 1 . . . . 11 Y HA . 16770 1 108 . 1 1 11 11 TYR HB2 H 1 2.804 0.02 . 2 . . . . 11 Y HB2 . 16770 1 109 . 1 1 11 11 TYR HB3 H 1 2.906 0.02 . 2 . . . . 11 Y HB3 . 16770 1 110 . 1 1 11 11 TYR HD1 H 1 6.964 0.02 . 3 . . . . 11 Y QD . 16770 1 111 . 1 1 11 11 TYR HD2 H 1 6.964 0.02 . 3 . . . . 11 Y QD . 16770 1 112 . 1 1 11 11 TYR HE1 H 1 6.715 0.02 . 3 . . . . 11 Y QE . 16770 1 113 . 1 1 11 11 TYR HE2 H 1 6.715 0.02 . 3 . . . . 11 Y QE . 16770 1 114 . 1 1 11 11 TYR C C 13 175.662 0.3 . 1 . . . . 11 Y C . 16770 1 115 . 1 1 11 11 TYR CA C 13 58.11 0.3 . 1 . . . . 11 Y CA . 16770 1 116 . 1 1 11 11 TYR CB C 13 38.592 0.3 . 1 . . . . 11 Y CB . 16770 1 117 . 1 1 11 11 TYR CD1 C 13 132.982 0.3 . 3 . . . . 11 Y CD1 . 16770 1 118 . 1 1 11 11 TYR CE1 C 13 118.051 0.3 . 3 . . . . 11 Y CE1 . 16770 1 119 . 1 1 11 11 TYR N N 15 119.888 0.3 . 1 . . . . 11 Y N . 16770 1 120 . 1 1 12 12 LEU H H 1 8.133 0.02 . 1 . . . . 12 L HN . 16770 1 121 . 1 1 12 12 LEU HA H 1 4.173 0.02 . 1 . . . . 12 L HA . 16770 1 122 . 1 1 12 12 LEU HB2 H 1 1.416 0.02 . 2 . . . . 12 L HB2 . 16770 1 123 . 1 1 12 12 LEU HB3 H 1 1.487 0.02 . 2 . . . . 12 L HB3 . 16770 1 124 . 1 1 12 12 LEU HD11 H 1 0.775 0.02 . 2 . . . . 12 L QD1 . 16770 1 125 . 1 1 12 12 LEU HD12 H 1 0.775 0.02 . 2 . . . . 12 L QD1 . 16770 1 126 . 1 1 12 12 LEU HD13 H 1 0.775 0.02 . 2 . . . . 12 L QD1 . 16770 1 127 . 1 1 12 12 LEU HD21 H 1 0.725 0.02 . 2 . . . . 12 L QD2 . 16770 1 128 . 1 1 12 12 LEU HD22 H 1 0.725 0.02 . 2 . . . . 12 L QD2 . 16770 1 129 . 1 1 12 12 LEU HD23 H 1 0.725 0.02 . 2 . . . . 12 L QD2 . 16770 1 130 . 1 1 12 12 LEU HG H 1 1.359 0.02 . 1 . . . . 12 L HG . 16770 1 131 . 1 1 12 12 LEU C C 13 176.637 0.3 . 1 . . . . 12 L C . 16770 1 132 . 1 1 12 12 LEU CA C 13 54.954 0.3 . 1 . . . . 12 L CA . 16770 1 133 . 1 1 12 12 LEU CB C 13 42.237 0.3 . 1 . . . . 12 L CB . 16770 1 134 . 1 1 12 12 LEU CD1 C 13 24.894 0.3 . 2 . . . . 12 L CD1 . 16770 1 135 . 1 1 12 12 LEU CD2 C 13 23.389 0.3 . 2 . . . . 12 L CD2 . 16770 1 136 . 1 1 12 12 LEU CG C 13 26.63 0.3 . 1 . . . . 12 L CG . 16770 1 137 . 1 1 12 12 LEU N N 15 123.68 0.3 . 1 . . . . 12 L N . 16770 1 138 . 1 1 13 13 ASP H H 1 8.099 0.02 . 1 . . . . 13 D HN . 16770 1 139 . 1 1 13 13 ASP HA H 1 4.45 0.02 . 1 . . . . 13 D HA . 16770 1 140 . 1 1 13 13 ASP HB2 H 1 2.542 0.02 . 2 . . . . 13 D HB2 . 16770 1 141 . 1 1 13 13 ASP HB3 H 1 2.563 0.02 . 2 . . . . 13 D HB3 . 16770 1 142 . 1 1 13 13 ASP C C 13 175.728 0.3 . 1 . . . . 13 D C . 16770 1 143 . 1 1 13 13 ASP CA C 13 54.235 0.3 . 1 . . . . 13 D CA . 16770 1 144 . 1 1 13 13 ASP CB C 13 40.872 0.3 . 1 . . . . 13 D CB . 16770 1 145 . 1 1 13 13 ASP N N 15 120.604 0.3 . 1 . . . . 13 D N . 16770 1 146 . 1 1 14 14 ASP H H 1 8.186 0.02 . 1 . . . . 14 D HN . 16770 1 147 . 1 1 14 14 ASP HA H 1 4.518 0.02 . 1 . . . . 14 D HA . 16770 1 148 . 1 1 14 14 ASP HB2 H 1 2.579 0.02 . 2 . . . . 14 D HB2 . 16770 1 149 . 1 1 14 14 ASP HB3 H 1 2.648 0.02 . 2 . . . . 14 D HB3 . 16770 1 150 . 1 1 14 14 ASP C C 13 176.759 0.3 . 1 . . . . 14 D C . 16770 1 151 . 1 1 14 14 ASP CA C 13 54.291 0.3 . 1 . . . . 14 D CA . 16770 1 152 . 1 1 14 14 ASP CB C 13 40.896 0.3 . 1 . . . . 14 D CB . 16770 1 153 . 1 1 14 14 ASP N N 15 120.504 0.3 . 1 . . . . 14 D N . 16770 1 154 . 1 1 15 15 VAL H H 1 8.126 0.02 . 1 . . . . 15 V HN . 16770 1 155 . 1 1 15 15 VAL HA H 1 3.999 0.02 . 1 . . . . 15 V HA . 16770 1 156 . 1 1 15 15 VAL HB H 1 2.11 0.02 . 1 . . . . 15 V HB . 16770 1 157 . 1 1 15 15 VAL HG11 H 1 0.858 0.02 . 2 . . . . 15 V QG1 . 16770 1 158 . 1 1 15 15 VAL HG12 H 1 0.858 0.02 . 2 . . . . 15 V QG1 . 16770 1 159 . 1 1 15 15 VAL HG13 H 1 0.858 0.02 . 2 . . . . 15 V QG1 . 16770 1 160 . 1 1 15 15 VAL HG21 H 1 0.858 0.02 . 2 . . . . 15 V QG2 . 16770 1 161 . 1 1 15 15 VAL HG22 H 1 0.858 0.02 . 2 . . . . 15 V QG2 . 16770 1 162 . 1 1 15 15 VAL HG23 H 1 0.858 0.02 . 2 . . . . 15 V QG2 . 16770 1 163 . 1 1 15 15 VAL C C 13 176.825 0.3 . 1 . . . . 15 V C . 16770 1 164 . 1 1 15 15 VAL CA C 13 63.029 0.3 . 1 . . . . 15 V CA . 16770 1 165 . 1 1 15 15 VAL CB C 13 32.042 0.3 . 1 . . . . 15 V CB . 16770 1 166 . 1 1 15 15 VAL CG1 C 13 21.071 0.3 . 2 . . . . 15 V CG1 . 16770 1 167 . 1 1 15 15 VAL CG2 C 13 20.337 0.3 . 2 . . . . 15 V CG2 . 16770 1 168 . 1 1 15 15 VAL N N 15 120.391 0.3 . 1 . . . . 15 V N . 16770 1 169 . 1 1 16 16 SER H H 1 8.337 0.02 . 1 . . . . 16 S HN . 16770 1 170 . 1 1 16 16 SER HA H 1 4.254 0.02 . 1 . . . . 16 S HA . 16770 1 171 . 1 1 16 16 SER HB2 H 1 3.81 0.02 . 2 . . . . 16 S QB . 16770 1 172 . 1 1 16 16 SER HB3 H 1 3.81 0.02 . 2 . . . . 16 S QB . 16770 1 173 . 1 1 16 16 SER C C 13 174.61 0.3 . 1 . . . . 16 S C . 16770 1 174 . 1 1 16 16 SER CA C 13 59.126 0.3 . 1 . . . . 16 S CA . 16770 1 175 . 1 1 16 16 SER CB C 13 63.386 0.3 . 1 . . . . 16 S CB . 16770 1 176 . 1 1 16 16 SER N N 15 118.364 0.3 . 1 . . . . 16 S N . 16770 1 177 . 1 1 17 17 ALA H H 1 8.09 0.02 . 1 . . . . 17 A HN . 16770 1 178 . 1 1 17 17 ALA HA H 1 4.16 0.02 . 1 . . . . 17 A HA . 16770 1 179 . 1 1 17 17 ALA HB1 H 1 1.28 0.02 . 1 . . . . 17 A QB . 16770 1 180 . 1 1 17 17 ALA HB2 H 1 1.28 0.02 . 1 . . . . 17 A QB . 16770 1 181 . 1 1 17 17 ALA HB3 H 1 1.28 0.02 . 1 . . . . 17 A QB . 16770 1 182 . 1 1 17 17 ALA C C 13 177.645 0.3 . 1 . . . . 17 A C . 16770 1 183 . 1 1 17 17 ALA CA C 13 52.35 0.3 . 1 . . . . 17 A CA . 16770 1 184 . 1 1 17 17 ALA CB C 13 18.905 0.3 . 1 . . . . 17 A CB . 16770 1 185 . 1 1 17 17 ALA N N 15 125.365 0.3 . 1 . . . . 17 A N . 16770 1 186 . 1 1 18 18 LYS H H 1 7.996 0.02 . 1 . . . . 18 K HN . 16770 1 187 . 1 1 18 18 LYS HA H 1 4.132 0.02 . 1 . . . . 18 K HA . 16770 1 188 . 1 1 18 18 LYS HB2 H 1 1.612 0.02 . 2 . . . . 18 K QB . 16770 1 189 . 1 1 18 18 LYS HB3 H 1 1.612 0.02 . 2 . . . . 18 K QB . 16770 1 190 . 1 1 18 18 LYS HD2 H 1 1.531 0.02 . 2 . . . . 18 K QD . 16770 1 191 . 1 1 18 18 LYS HD3 H 1 1.531 0.02 . 2 . . . . 18 K QD . 16770 1 192 . 1 1 18 18 LYS HE2 H 1 2.851 0.02 . 2 . . . . 18 K QE . 16770 1 193 . 1 1 18 18 LYS HE3 H 1 2.851 0.02 . 2 . . . . 18 K QE . 16770 1 194 . 1 1 18 18 LYS HG2 H 1 1.208 0.02 . 2 . . . . 18 K QG . 16770 1 195 . 1 1 18 18 LYS HG3 H 1 1.208 0.02 . 2 . . . . 18 K QG . 16770 1 196 . 1 1 18 18 LYS C C 13 176.438 0.3 . 1 . . . . 18 K C . 16770 1 197 . 1 1 18 18 LYS CA C 13 56.318 0.3 . 1 . . . . 18 K CA . 16770 1 198 . 1 1 18 18 LYS CB C 13 32.808 0.3 . 1 . . . . 18 K CB . 16770 1 199 . 1 1 18 18 LYS CD C 13 28.939 0.3 . 1 . . . . 18 K CD . 16770 1 200 . 1 1 18 18 LYS CE C 13 41.95 0.3 . 1 . . . . 18 K CE . 16770 1 201 . 1 1 18 18 LYS CG C 13 24.578 0.3 . 1 . . . . 18 K CG . 16770 1 202 . 1 1 18 18 LYS N N 15 119.638 0.3 . 1 . . . . 18 K N . 16770 1 203 . 1 1 19 19 PHE H H 1 8.159 0.02 . 1 . . . . 19 F HN . 16770 1 204 . 1 1 19 19 PHE HA H 1 4.551 0.02 . 1 . . . . 19 F HA . 16770 1 205 . 1 1 19 19 PHE HB2 H 1 2.933 0.02 . 2 . . . . 19 F HB2 . 16770 1 206 . 1 1 19 19 PHE HB3 H 1 3.081 0.02 . 2 . . . . 19 F HB3 . 16770 1 207 . 1 1 19 19 PHE HD1 H 1 7.158 0.02 . 3 . . . . 19 F QD . 16770 1 208 . 1 1 19 19 PHE HD2 H 1 7.158 0.02 . 3 . . . . 19 F QD . 16770 1 209 . 1 1 19 19 PHE C C 13 175.374 0.3 . 1 . . . . 19 F C . 16770 1 210 . 1 1 19 19 PHE CA C 13 57.754 0.3 . 1 . . . . 19 F CA . 16770 1 211 . 1 1 19 19 PHE CB C 13 39.469 0.3 . 1 . . . . 19 F CB . 16770 1 212 . 1 1 19 19 PHE N N 15 121.077 0.3 . 1 . . . . 19 F N . 16770 1 213 . 1 1 20 20 ASP H H 1 8.33 0.02 . 1 . . . . 20 D HN . 16770 1 214 . 1 1 20 20 ASP HA H 1 4.581 0.02 . 1 . . . . 20 D HA . 16770 1 215 . 1 1 20 20 ASP HB2 H 1 2.571 0.02 . 2 . . . . 20 D HB2 . 16770 1 216 . 1 1 20 20 ASP HB3 H 1 2.65 0.02 . 2 . . . . 20 D HB3 . 16770 1 217 . 1 1 20 20 ASP C C 13 176.426 0.3 . 1 . . . . 20 D C . 16770 1 218 . 1 1 20 20 ASP CA C 13 54.194 0.3 . 1 . . . . 20 D CA . 16770 1 219 . 1 1 20 20 ASP CB C 13 41.086 0.3 . 1 . . . . 20 D CB . 16770 1 220 . 1 1 20 20 ASP N N 15 122.284 0.3 . 1 . . . . 20 D N . 16770 1 221 . 1 1 21 21 THR H H 1 8.236 0.02 . 1 . . . . 21 T HN . 16770 1 222 . 1 1 21 21 THR HA H 1 4.166 0.02 . 1 . . . . 21 T HA . 16770 1 223 . 1 1 21 21 THR HB H 1 4.238 0.02 . 1 . . . . 21 T HB . 16770 1 224 . 1 1 21 21 THR HG21 H 1 1.172 0.02 . 1 . . . . 21 T QG2 . 16770 1 225 . 1 1 21 21 THR HG22 H 1 1.172 0.02 . 1 . . . . 21 T QG2 . 16770 1 226 . 1 1 21 21 THR HG23 H 1 1.172 0.02 . 1 . . . . 21 T QG2 . 16770 1 227 . 1 1 21 21 THR C C 13 175.507 0.3 . 1 . . . . 21 T C . 16770 1 228 . 1 1 21 21 THR CA C 13 62.783 0.3 . 1 . . . . 21 T CA . 16770 1 229 . 1 1 21 21 THR CB C 13 69.378 0.3 . 1 . . . . 21 T CB . 16770 1 230 . 1 1 21 21 THR CG2 C 13 21.628 0.3 . 1 . . . . 21 T CG2 . 16770 1 231 . 1 1 21 21 THR N N 15 115.228 0.3 . 1 . . . . 21 T N . 16770 1 232 . 1 1 22 22 GLY H H 1 8.422 0.02 . 1 . . . . 22 G HN . 16770 1 233 . 1 1 22 22 GLY HA2 H 1 3.905 0.02 . 1 . . . . 22 G HA1 . 16770 1 234 . 1 1 22 22 GLY HA3 H 1 3.839 0.02 . 1 . . . . 22 G HA2 . 16770 1 235 . 1 1 22 22 GLY C C 13 174.964 0.3 . 1 . . . . 22 G C . 16770 1 236 . 1 1 22 22 GLY CA C 13 45.75 0.3 . 1 . . . . 22 G CA . 16770 1 237 . 1 1 22 22 GLY N N 15 111.104 0.3 . 1 . . . . 22 G N . 16770 1 238 . 1 1 23 23 VAL H H 1 8.036 0.02 . 1 . . . . 23 V HN . 16770 1 239 . 1 1 23 23 VAL HA H 1 3.778 0.02 . 1 . . . . 23 V HA . 16770 1 240 . 1 1 23 23 VAL HB H 1 2 0.02 . 1 . . . . 23 V HB . 16770 1 241 . 1 1 23 23 VAL HG11 H 1 0.88 0.02 . 2 . . . . 23 V QG1 . 16770 1 242 . 1 1 23 23 VAL HG12 H 1 0.88 0.02 . 2 . . . . 23 V QG1 . 16770 1 243 . 1 1 23 23 VAL HG13 H 1 0.88 0.02 . 2 . . . . 23 V QG1 . 16770 1 244 . 1 1 23 23 VAL HG21 H 1 0.868 0.02 . 2 . . . . 23 V QG2 . 16770 1 245 . 1 1 23 23 VAL HG22 H 1 0.868 0.02 . 2 . . . . 23 V QG2 . 16770 1 246 . 1 1 23 23 VAL HG23 H 1 0.868 0.02 . 2 . . . . 23 V QG2 . 16770 1 247 . 1 1 23 23 VAL C C 13 176.293 0.3 . 1 . . . . 23 V C . 16770 1 248 . 1 1 23 23 VAL CA C 13 64.001 0.3 . 1 . . . . 23 V CA . 16770 1 249 . 1 1 23 23 VAL CB C 13 32.187 0.3 . 1 . . . . 23 V CB . 16770 1 250 . 1 1 23 23 VAL CG1 C 13 21.166 0.3 . 2 . . . . 23 V CG1 . 16770 1 251 . 1 1 23 23 VAL CG2 C 13 21.415 0.3 . 2 . . . . 23 V CG2 . 16770 1 252 . 1 1 23 23 VAL N N 15 120.374 0.3 . 1 . . . . 23 V N . 16770 1 253 . 1 1 24 24 ASP H H 1 8.242 0.02 . 1 . . . . 24 D HN . 16770 1 254 . 1 1 24 24 ASP HA H 1 4.464 0.02 . 1 . . . . 24 D HA . 16770 1 255 . 1 1 24 24 ASP HB2 H 1 2.669 0.02 . 2 . . . . 24 D QB . 16770 1 256 . 1 1 24 24 ASP HB3 H 1 2.669 0.02 . 2 . . . . 24 D QB . 16770 1 257 . 1 1 24 24 ASP C C 13 177.047 0.3 . 1 . . . . 24 D C . 16770 1 258 . 1 1 24 24 ASP CA C 13 55.533 0.3 . 1 . . . . 24 D CA . 16770 1 259 . 1 1 24 24 ASP CB C 13 40.888 0.3 . 1 . . . . 24 D CB . 16770 1 260 . 1 1 24 24 ASP N N 15 122.266 0.3 . 1 . . . . 24 D N . 16770 1 261 . 1 1 25 25 ASN H H 1 8.274 0.02 . 1 . . . . 25 N HN . 16770 1 262 . 1 1 25 25 ASN HA H 1 4.467 0.02 . 1 . . . . 25 N HA . 16770 1 263 . 1 1 25 25 ASN HB2 H 1 2.725 0.02 . 2 . . . . 25 N QB . 16770 1 264 . 1 1 25 25 ASN HB3 H 1 2.725 0.02 . 2 . . . . 25 N QB . 16770 1 265 . 1 1 25 25 ASN HD21 H 1 6.921 0.02 . 2 . . . . 25 N HD21 . 16770 1 266 . 1 1 25 25 ASN HD22 H 1 7.654 0.02 . 2 . . . . 25 N HD22 . 16770 1 267 . 1 1 25 25 ASN C C 13 176.918 0.3 . 1 . . . . 25 N C . 16770 1 268 . 1 1 25 25 ASN CA C 13 54.679 0.3 . 1 . . . . 25 N CA . 16770 1 269 . 1 1 25 25 ASN CB C 13 38.523 0.3 . 1 . . . . 25 N CB . 16770 1 270 . 1 1 25 25 ASN N N 15 119.267 0.3 . 1 . . . . 25 N N . 16770 1 271 . 1 1 25 25 ASN ND2 N 15 113.21 0.3 . 1 . . . . 25 N ND2 . 16770 1 272 . 1 1 26 26 LEU H H 1 8.065 0.02 . 1 . . . . 26 L HN . 16770 1 273 . 1 1 26 26 LEU HA H 1 3.954 0.02 . 1 . . . . 26 L HA . 16770 1 274 . 1 1 26 26 LEU HB2 H 1 1.371 0.02 . 2 . . . . 26 L HB2 . 16770 1 275 . 1 1 26 26 LEU HB3 H 1 1.802 0.02 . 2 . . . . 26 L HB3 . 16770 1 276 . 1 1 26 26 LEU HD11 H 1 0.662 0.02 . 2 . . . . 26 L QD1 . 16770 1 277 . 1 1 26 26 LEU HD12 H 1 0.662 0.02 . 2 . . . . 26 L QD1 . 16770 1 278 . 1 1 26 26 LEU HD13 H 1 0.662 0.02 . 2 . . . . 26 L QD1 . 16770 1 279 . 1 1 26 26 LEU HD21 H 1 0.73 0.02 . 2 . . . . 26 L QD2 . 16770 1 280 . 1 1 26 26 LEU HD22 H 1 0.73 0.02 . 2 . . . . 26 L QD2 . 16770 1 281 . 1 1 26 26 LEU HD23 H 1 0.73 0.02 . 2 . . . . 26 L QD2 . 16770 1 282 . 1 1 26 26 LEU HG H 1 1.525 0.02 . 1 . . . . 26 L HG . 16770 1 283 . 1 1 26 26 LEU C C 13 178.472 0.3 . 1 . . . . 26 L C . 16770 1 284 . 1 1 26 26 LEU CA C 13 57.85 0.3 . 1 . . . . 26 L CA . 16770 1 285 . 1 1 26 26 LEU CB C 13 42.512 0.3 . 1 . . . . 26 L CB . 16770 1 286 . 1 1 26 26 LEU CD1 C 13 25.478 0.3 . 2 . . . . 26 L CD1 . 16770 1 287 . 1 1 26 26 LEU CD2 C 13 23.653 0.3 . 2 . . . . 26 L CD2 . 16770 1 288 . 1 1 26 26 LEU CG C 13 27.393 0.3 . 1 . . . . 26 L CG . 16770 1 289 . 1 1 26 26 LEU N N 15 121.054 0.3 . 1 . . . . 26 L N . 16770 1 290 . 1 1 27 27 GLN H H 1 8.542 0.02 . 1 . . . . 27 Q HN . 16770 1 291 . 1 1 27 27 GLN HA H 1 3.321 0.02 . 1 . . . . 27 Q HA . 16770 1 292 . 1 1 27 27 GLN HB2 H 1 2.085 0.02 . 2 . . . . 27 Q HB2 . 16770 1 293 . 1 1 27 27 GLN HB3 H 1 2.122 0.02 . 2 . . . . 27 Q HB3 . 16770 1 294 . 1 1 27 27 GLN HE21 H 1 6.947 0.02 . 2 . . . . 27 Q HE21 . 16770 1 295 . 1 1 27 27 GLN HE22 H 1 7.299 0.02 . 2 . . . . 27 Q HE22 . 16770 1 296 . 1 1 27 27 GLN HG2 H 1 2.11 0.02 . 2 . . . . 27 Q QG . 16770 1 297 . 1 1 27 27 GLN HG3 H 1 2.11 0.02 . 2 . . . . 27 Q QG . 16770 1 298 . 1 1 27 27 GLN C C 13 178.487 0.3 . 1 . . . . 27 Q C . 16770 1 299 . 1 1 27 27 GLN CA C 13 59.171 0.3 . 1 . . . . 27 Q CA . 16770 1 300 . 1 1 27 27 GLN CB C 13 28.078 0.3 . 1 . . . . 27 Q CB . 16770 1 301 . 1 1 27 27 GLN CG C 13 34.008 0.3 . 1 . . . . 27 Q CG . 16770 1 302 . 1 1 27 27 GLN N N 15 120.069 0.3 . 1 . . . . 27 Q N . 16770 1 303 . 1 1 27 27 GLN NE2 N 15 111.156 0.3 . 1 . . . . 27 Q NE2 . 16770 1 304 . 1 1 28 28 THR H H 1 8.048 0.02 . 1 . . . . 28 T HN . 16770 1 305 . 1 1 28 28 THR HA H 1 3.893 0.02 . 1 . . . . 28 T HA . 16770 1 306 . 1 1 28 28 THR HB H 1 4.239 0.02 . 1 . . . . 28 T HB . 16770 1 307 . 1 1 28 28 THR HG21 H 1 1.17 0.02 . 1 . . . . 28 T QG2 . 16770 1 308 . 1 1 28 28 THR HG22 H 1 1.17 0.02 . 1 . . . . 28 T QG2 . 16770 1 309 . 1 1 28 28 THR HG23 H 1 1.17 0.02 . 1 . . . . 28 T QG2 . 16770 1 310 . 1 1 28 28 THR C C 13 176.223 0.3 . 1 . . . . 28 T C . 16770 1 311 . 1 1 28 28 THR CA C 13 66.171 0.3 . 1 . . . . 28 T CA . 16770 1 312 . 1 1 28 28 THR CB C 13 68.355 0.3 . 1 . . . . 28 T CB . 16770 1 313 . 1 1 28 28 THR CG2 C 13 21.915 0.3 . 1 . . . . 28 T CG2 . 16770 1 314 . 1 1 28 28 THR N N 15 116.384 0.3 . 1 . . . . 28 T N . 16770 1 315 . 1 1 29 29 GLN H H 1 7.827 0.02 . 1 . . . . 29 Q HN . 16770 1 316 . 1 1 29 29 GLN HA H 1 4.064 0.02 . 1 . . . . 29 Q HA . 16770 1 317 . 1 1 29 29 GLN HB2 H 1 1.938 0.02 . 2 . . . . 29 Q QB . 16770 1 318 . 1 1 29 29 GLN HB3 H 1 1.938 0.02 . 2 . . . . 29 Q QB . 16770 1 319 . 1 1 29 29 GLN HE21 H 1 6.778 0.02 . 2 . . . . 29 Q HE21 . 16770 1 320 . 1 1 29 29 GLN HE22 H 1 7.228 0.02 . 2 . . . . 29 Q HE22 . 16770 1 321 . 1 1 29 29 GLN HG2 H 1 2.12 0.02 . 2 . . . . 29 Q QG . 16770 1 322 . 1 1 29 29 GLN HG3 H 1 2.12 0.02 . 2 . . . . 29 Q QG . 16770 1 323 . 1 1 29 29 GLN C C 13 179.906 0.3 . 1 . . . . 29 Q C . 16770 1 324 . 1 1 29 29 GLN CA C 13 59.067 0.3 . 1 . . . . 29 Q CA . 16770 1 325 . 1 1 29 29 GLN CB C 13 28.728 0.3 . 1 . . . . 29 Q CB . 16770 1 326 . 1 1 29 29 GLN CG C 13 34.012 0.3 . 1 . . . . 29 Q CG . 16770 1 327 . 1 1 29 29 GLN N N 15 120.243 0.3 . 1 . . . . 29 Q N . 16770 1 328 . 1 1 29 29 GLN NE2 N 15 111.812 0.3 . 1 . . . . 29 Q NE2 . 16770 1 329 . 1 1 30 30 VAL H H 1 8.238 0.02 . 1 . . . . 30 V HN . 16770 1 330 . 1 1 30 30 VAL HA H 1 3.418 0.02 . 1 . . . . 30 V HA . 16770 1 331 . 1 1 30 30 VAL HB H 1 2.077 0.02 . 1 . . . . 30 V HB . 16770 1 332 . 1 1 30 30 VAL HG11 H 1 0.74 0.02 . 2 . . . . 30 V QG1 . 16770 1 333 . 1 1 30 30 VAL HG12 H 1 0.74 0.02 . 2 . . . . 30 V QG1 . 16770 1 334 . 1 1 30 30 VAL HG13 H 1 0.74 0.02 . 2 . . . . 30 V QG1 . 16770 1 335 . 1 1 30 30 VAL HG21 H 1 0.824 0.02 . 2 . . . . 30 V QG2 . 16770 1 336 . 1 1 30 30 VAL HG22 H 1 0.824 0.02 . 2 . . . . 30 V QG2 . 16770 1 337 . 1 1 30 30 VAL HG23 H 1 0.824 0.02 . 2 . . . . 30 V QG2 . 16770 1 338 . 1 1 30 30 VAL C C 13 177.003 0.3 . 1 . . . . 30 V C . 16770 1 339 . 1 1 30 30 VAL CA C 13 67.322 0.3 . 1 . . . . 30 V CA . 16770 1 340 . 1 1 30 30 VAL CB C 13 31.509 0.3 . 1 . . . . 30 V CB . 16770 1 341 . 1 1 30 30 VAL CG1 C 13 23.516 0.3 . 2 . . . . 30 V CG1 . 16770 1 342 . 1 1 30 30 VAL CG2 C 13 22.309 0.3 . 2 . . . . 30 V CG2 . 16770 1 343 . 1 1 30 30 VAL N N 15 122.828 0.3 . 1 . . . . 30 V N . 16770 1 344 . 1 1 31 31 THR H H 1 8.055 0.02 . 1 . . . . 31 T HN . 16770 1 345 . 1 1 31 31 THR HA H 1 3.791 0.02 . 1 . . . . 31 T HA . 16770 1 346 . 1 1 31 31 THR HB H 1 4.224 0.02 . 1 . . . . 31 T HB . 16770 1 347 . 1 1 31 31 THR HG21 H 1 1.174 0.02 . 1 . . . . 31 T QG2 . 16770 1 348 . 1 1 31 31 THR HG22 H 1 1.174 0.02 . 1 . . . . 31 T QG2 . 16770 1 349 . 1 1 31 31 THR HG23 H 1 1.174 0.02 . 1 . . . . 31 T QG2 . 16770 1 350 . 1 1 31 31 THR C C 13 175.994 0.3 . 1 . . . . 31 T C . 16770 1 351 . 1 1 31 31 THR CA C 13 66.562 0.3 . 1 . . . . 31 T CA . 16770 1 352 . 1 1 31 31 THR CB C 13 68.538 0.3 . 1 . . . . 31 T CB . 16770 1 353 . 1 1 31 31 THR CG2 C 13 22.03 0.3 . 1 . . . . 31 T CG2 . 16770 1 354 . 1 1 31 31 THR N N 15 117.042 0.3 . 1 . . . . 31 T N . 16770 1 355 . 1 1 32 32 GLU H H 1 8.389 0.02 . 1 . . . . 32 E HN . 16770 1 356 . 1 1 32 32 GLU HA H 1 4.054 0.02 . 1 . . . . 32 E HA . 16770 1 357 . 1 1 32 32 GLU HB2 H 1 1.936 0.02 . 2 . . . . 32 E HB2 . 16770 1 358 . 1 1 32 32 GLU HB3 H 1 2.044 0.02 . 2 . . . . 32 E HB3 . 16770 1 359 . 1 1 32 32 GLU HG2 H 1 2.171 0.02 . 2 . . . . 32 E HG2 . 16770 1 360 . 1 1 32 32 GLU HG3 H 1 2.428 0.02 . 2 . . . . 32 E HG3 . 16770 1 361 . 1 1 32 32 GLU C C 13 178.045 0.3 . 1 . . . . 32 E C . 16770 1 362 . 1 1 32 32 GLU CA C 13 59.106 0.3 . 1 . . . . 32 E CA . 16770 1 363 . 1 1 32 32 GLU CB C 13 29.428 0.3 . 1 . . . . 32 E CB . 16770 1 364 . 1 1 32 32 GLU CG C 13 36.152 0.3 . 1 . . . . 32 E CG . 16770 1 365 . 1 1 32 32 GLU N N 15 121.083 0.3 . 1 . . . . 32 E N . 16770 1 366 . 1 1 33 33 ALA H H 1 7.854 0.02 . 1 . . . . 33 A HN . 16770 1 367 . 1 1 33 33 ALA HA H 1 4.148 0.02 . 1 . . . . 33 A HA . 16770 1 368 . 1 1 33 33 ALA HB1 H 1 1.452 0.02 . 1 . . . . 33 A QB . 16770 1 369 . 1 1 33 33 ALA HB2 H 1 1.452 0.02 . 1 . . . . 33 A QB . 16770 1 370 . 1 1 33 33 ALA HB3 H 1 1.452 0.02 . 1 . . . . 33 A QB . 16770 1 371 . 1 1 33 33 ALA C C 13 180.798 0.3 . 1 . . . . 33 A C . 16770 1 372 . 1 1 33 33 ALA CA C 13 54.854 0.3 . 1 . . . . 33 A CA . 16770 1 373 . 1 1 33 33 ALA CB C 13 17.706 0.3 . 1 . . . . 33 A CB . 16770 1 374 . 1 1 33 33 ALA N N 15 121.243 0.3 . 1 . . . . 33 A N . 16770 1 375 . 1 1 34 34 LEU H H 1 8.696 0.02 . 1 . . . . 34 L HN . 16770 1 376 . 1 1 34 34 LEU HA H 1 3.558 0.02 . 1 . . . . 34 L HA . 16770 1 377 . 1 1 34 34 LEU HB2 H 1 1.536 0.02 . 2 . . . . 34 L HB2 . 16770 1 378 . 1 1 34 34 LEU HB3 H 1 1.839 0.02 . 2 . . . . 34 L HB3 . 16770 1 379 . 1 1 34 34 LEU HD11 H 1 0.636 0.02 . 2 . . . . 34 L QD1 . 16770 1 380 . 1 1 34 34 LEU HD12 H 1 0.636 0.02 . 2 . . . . 34 L QD1 . 16770 1 381 . 1 1 34 34 LEU HD13 H 1 0.636 0.02 . 2 . . . . 34 L QD1 . 16770 1 382 . 1 1 34 34 LEU HD21 H 1 0.343 0.02 . 2 . . . . 34 L QD2 . 16770 1 383 . 1 1 34 34 LEU HD22 H 1 0.343 0.02 . 2 . . . . 34 L QD2 . 16770 1 384 . 1 1 34 34 LEU HD23 H 1 0.343 0.02 . 2 . . . . 34 L QD2 . 16770 1 385 . 1 1 34 34 LEU HG H 1 1.356 0.02 . 1 . . . . 34 L HG . 16770 1 386 . 1 1 34 34 LEU C C 13 178.221 0.3 . 1 . . . . 34 L C . 16770 1 387 . 1 1 34 34 LEU CA C 13 57.375 0.3 . 1 . . . . 34 L CA . 16770 1 388 . 1 1 34 34 LEU CB C 13 40.939 0.3 . 1 . . . . 34 L CB . 16770 1 389 . 1 1 34 34 LEU CD1 C 13 25.201 0.3 . 2 . . . . 34 L CD1 . 16770 1 390 . 1 1 34 34 LEU CD2 C 13 22.342 0.3 . 2 . . . . 34 L CD2 . 16770 1 391 . 1 1 34 34 LEU CG C 13 26.408 0.3 . 1 . . . . 34 L CG . 16770 1 392 . 1 1 34 34 LEU N N 15 123.911 0.3 . 1 . . . . 34 L N . 16770 1 393 . 1 1 35 35 ASP H H 1 8.453 0.02 . 1 . . . . 35 D HN . 16770 1 394 . 1 1 35 35 ASP HA H 1 4.257 0.02 . 1 . . . . 35 D HA . 16770 1 395 . 1 1 35 35 ASP HB2 H 1 2.542 0.02 . 2 . . . . 35 D HB2 . 16770 1 396 . 1 1 35 35 ASP HB3 H 1 2.739 0.02 . 2 . . . . 35 D HB3 . 16770 1 397 . 1 1 35 35 ASP C C 13 179.595 0.3 . 1 . . . . 35 D C . 16770 1 398 . 1 1 35 35 ASP CA C 13 56.95 0.3 . 1 . . . . 35 D CA . 16770 1 399 . 1 1 35 35 ASP CB C 13 39.855 0.3 . 1 . . . . 35 D CB . 16770 1 400 . 1 1 35 35 ASP N N 15 120.457 0.3 . 1 . . . . 35 D N . 16770 1 401 . 1 1 36 36 LYS H H 1 7.773 0.02 . 1 . . . . 36 K HN . 16770 1 402 . 1 1 36 36 LYS HA H 1 3.967 0.02 . 1 . . . . 36 K HA . 16770 1 403 . 1 1 36 36 LYS HB2 H 1 1.812 0.02 . 2 . . . . 36 K QB . 16770 1 404 . 1 1 36 36 LYS HB3 H 1 1.812 0.02 . 2 . . . . 36 K QB . 16770 1 405 . 1 1 36 36 LYS HD2 H 1 1.595 0.02 . 2 . . . . 36 K QD . 16770 1 406 . 1 1 36 36 LYS HD3 H 1 1.595 0.02 . 2 . . . . 36 K QD . 16770 1 407 . 1 1 36 36 LYS HE2 H 1 2.901 0.02 . 2 . . . . 36 K QE . 16770 1 408 . 1 1 36 36 LYS HE3 H 1 2.901 0.02 . 2 . . . . 36 K QE . 16770 1 409 . 1 1 36 36 LYS HG2 H 1 1.399 0.02 . 2 . . . . 36 K HG2 . 16770 1 410 . 1 1 36 36 LYS HG3 H 1 1.67 0.02 . 2 . . . . 36 K HG3 . 16770 1 411 . 1 1 36 36 LYS C C 13 179.096 0.3 . 1 . . . . 36 K C . 16770 1 412 . 1 1 36 36 LYS CA C 13 59.284 0.3 . 1 . . . . 36 K CA . 16770 1 413 . 1 1 36 36 LYS CB C 13 32.748 0.3 . 1 . . . . 36 K CB . 16770 1 414 . 1 1 36 36 LYS CD C 13 29.043 0.3 . 1 . . . . 36 K CD . 16770 1 415 . 1 1 36 36 LYS CE C 13 41.436 0.3 . 1 . . . . 36 K CE . 16770 1 416 . 1 1 36 36 LYS CG C 13 25.656 0.3 . 1 . . . . 36 K CG . 16770 1 417 . 1 1 36 36 LYS N N 15 119.286 0.3 . 1 . . . . 36 K N . 16770 1 418 . 1 1 37 37 LEU H H 1 7.575 0.02 . 1 . . . . 37 L HN . 16770 1 419 . 1 1 37 37 LEU HA H 1 3.9 0.02 . 1 . . . . 37 L HA . 16770 1 420 . 1 1 37 37 LEU HB2 H 1 1.128 0.02 . 2 . . . . 37 L HB2 . 16770 1 421 . 1 1 37 37 LEU HB3 H 1 1.823 0.02 . 2 . . . . 37 L HB3 . 16770 1 422 . 1 1 37 37 LEU HD11 H 1 0.639 0.02 . 2 . . . . 37 L QD1 . 16770 1 423 . 1 1 37 37 LEU HD12 H 1 0.639 0.02 . 2 . . . . 37 L QD1 . 16770 1 424 . 1 1 37 37 LEU HD13 H 1 0.639 0.02 . 2 . . . . 37 L QD1 . 16770 1 425 . 1 1 37 37 LEU HD21 H 1 0.791 0.02 . 2 . . . . 37 L QD2 . 16770 1 426 . 1 1 37 37 LEU HD22 H 1 0.791 0.02 . 2 . . . . 37 L QD2 . 16770 1 427 . 1 1 37 37 LEU HD23 H 1 0.791 0.02 . 2 . . . . 37 L QD2 . 16770 1 428 . 1 1 37 37 LEU HG H 1 1.322 0.02 . 1 . . . . 37 L HG . 16770 1 429 . 1 1 37 37 LEU CA C 13 57.015 0.3 . 1 . . . . 37 L CA . 16770 1 430 . 1 1 37 37 LEU CB C 13 42.132 0.3 . 1 . . . . 37 L CB . 16770 1 431 . 1 1 37 37 LEU CD1 C 13 26.452 0.3 . 2 . . . . 37 L CD1 . 16770 1 432 . 1 1 37 37 LEU CD2 C 13 23.498 0.3 . 2 . . . . 37 L CD2 . 16770 1 433 . 1 1 37 37 LEU CG C 13 26.561 0.3 . 1 . . . . 37 L CG . 16770 1 434 . 1 1 37 37 LEU N N 15 121.039 0.3 . 1 . . . . 37 L N . 16770 1 435 . 1 1 38 38 ALA H H 1 8.239 0.02 . 1 . . . . 38 A HN . 16770 1 436 . 1 1 38 38 ALA HA H 1 3.813 0.02 . 1 . . . . 38 A HA . 16770 1 437 . 1 1 38 38 ALA HB1 H 1 1.338 0.02 . 1 . . . . 38 A QB . 16770 1 438 . 1 1 38 38 ALA HB2 H 1 1.338 0.02 . 1 . . . . 38 A QB . 16770 1 439 . 1 1 38 38 ALA HB3 H 1 1.338 0.02 . 1 . . . . 38 A QB . 16770 1 440 . 1 1 38 38 ALA C C 13 178.007 0.3 . 1 . . . . 38 A C . 16770 1 441 . 1 1 38 38 ALA CA C 13 53.981 0.3 . 1 . . . . 38 A CA . 16770 1 442 . 1 1 38 38 ALA CB C 13 18.09 0.3 . 1 . . . . 38 A CB . 16770 1 443 . 1 1 39 39 ALA H H 1 6.989 0.02 . 1 . . . . 39 A HN . 16770 1 444 . 1 1 39 39 ALA HA H 1 4.206 0.02 . 1 . . . . 39 A HA . 16770 1 445 . 1 1 39 39 ALA HB1 H 1 1.41 0.02 . 1 . . . . 39 A QB . 16770 1 446 . 1 1 39 39 ALA HB2 H 1 1.41 0.02 . 1 . . . . 39 A QB . 16770 1 447 . 1 1 39 39 ALA HB3 H 1 1.41 0.02 . 1 . . . . 39 A QB . 16770 1 448 . 1 1 39 39 ALA C C 13 178.084 0.3 . 1 . . . . 39 A C . 16770 1 449 . 1 1 39 39 ALA CA C 13 52.791 0.3 . 1 . . . . 39 A CA . 16770 1 450 . 1 1 39 39 ALA CB C 13 19.077 0.3 . 1 . . . . 39 A CB . 16770 1 451 . 1 1 39 39 ALA N N 15 116.436 0.3 . 1 . . . . 39 A N . 16770 1 452 . 1 1 40 40 LYS H H 1 7.398 0.02 . 1 . . . . 40 K HN . 16770 1 453 . 1 1 40 40 LYS HA H 1 4.529 0.02 . 1 . . . . 40 K HA . 16770 1 454 . 1 1 40 40 LYS HB2 H 1 1.53 0.02 . 2 . . . . 40 K HB2 . 16770 1 455 . 1 1 40 40 LYS HB3 H 1 1.891 0.02 . 2 . . . . 40 K HB3 . 16770 1 456 . 1 1 40 40 LYS HD2 H 1 1.658 0.02 . 2 . . . . 40 K HD2 . 16770 1 457 . 1 1 40 40 LYS HD3 H 1 1.682 0.02 . 2 . . . . 40 K HD3 . 16770 1 458 . 1 1 40 40 LYS HE2 H 1 2.947 0.02 . 2 . . . . 40 K QE . 16770 1 459 . 1 1 40 40 LYS HE3 H 1 2.947 0.02 . 2 . . . . 40 K QE . 16770 1 460 . 1 1 40 40 LYS HG2 H 1 1.317 0.02 . 2 . . . . 40 K QG . 16770 1 461 . 1 1 40 40 LYS HG3 H 1 1.317 0.02 . 2 . . . . 40 K QG . 16770 1 462 . 1 1 40 40 LYS CA C 13 54.422 0.3 . 1 . . . . 40 K CA . 16770 1 463 . 1 1 40 40 LYS CB C 13 33.323 0.3 . 1 . . . . 40 K CB . 16770 1 464 . 1 1 40 40 LYS CD C 13 29.536 0.3 . 1 . . . . 40 K CD . 16770 1 465 . 1 1 40 40 LYS CE C 13 42.096 0.3 . 1 . . . . 40 K CE . 16770 1 466 . 1 1 40 40 LYS CG C 13 25.388 0.3 . 1 . . . . 40 K CG . 16770 1 467 . 1 1 40 40 LYS N N 15 119.688 0.3 . 1 . . . . 40 K N . 16770 1 468 . 1 1 41 41 PRO HA H 1 4.489 0.02 . 1 . . . . 41 P HA . 16770 1 469 . 1 1 41 41 PRO HB2 H 1 1.865 0.02 . 2 . . . . 41 P HB2 . 16770 1 470 . 1 1 41 41 PRO HB3 H 1 1.88 0.02 . 2 . . . . 41 P HB3 . 16770 1 471 . 1 1 41 41 PRO HD2 H 1 3.39 0.02 . 2 . . . . 41 P HD2 . 16770 1 472 . 1 1 41 41 PRO HD3 H 1 3.505 0.02 . 2 . . . . 41 P HD3 . 16770 1 473 . 1 1 41 41 PRO HG2 H 1 1.838 0.02 . 2 . . . . 41 P HG2 . 16770 1 474 . 1 1 41 41 PRO HG3 H 1 1.894 0.02 . 2 . . . . 41 P HG3 . 16770 1 475 . 1 1 41 41 PRO C C 13 177.735 0.3 . 1 . . . . 41 P C . 16770 1 476 . 1 1 41 41 PRO CA C 13 64.774 0.3 . 1 . . . . 41 P CA . 16770 1 477 . 1 1 41 41 PRO CB C 13 31.824 0.3 . 1 . . . . 41 P CB . 16770 1 478 . 1 1 41 41 PRO CD C 13 49.401 0.3 . 1 . . . . 41 P CD . 16770 1 479 . 1 1 41 41 PRO CG C 13 27.045 0.3 . 1 . . . . 41 P CG . 16770 1 480 . 1 1 42 42 SER H H 1 8.081 0.02 . 1 . . . . 42 S HN . 16770 1 481 . 1 1 42 42 SER HA H 1 4.393 0.02 . 1 . . . . 42 S HA . 16770 1 482 . 1 1 42 42 SER HB2 H 1 3.976 0.02 . 2 . . . . 42 S QB . 16770 1 483 . 1 1 42 42 SER HB3 H 1 3.976 0.02 . 2 . . . . 42 S QB . 16770 1 484 . 1 1 42 42 SER C C 13 174.362 0.3 . 1 . . . . 42 S C . 16770 1 485 . 1 1 42 42 SER CA C 13 57.845 0.3 . 1 . . . . 42 S CA . 16770 1 486 . 1 1 42 42 SER CB C 13 63.372 0.3 . 1 . . . . 42 S CB . 16770 1 487 . 1 1 42 42 SER N N 15 112.524 0.3 . 1 . . . . 42 S N . 16770 1 488 . 1 1 43 43 ASP H H 1 7.795 0.02 . 1 . . . . 43 D HN . 16770 1 489 . 1 1 43 43 ASP HA H 1 4.455 0.02 . 1 . . . . 43 D HA . 16770 1 490 . 1 1 43 43 ASP HB2 H 1 2.469 0.02 . 2 . . . . 43 D HB2 . 16770 1 491 . 1 1 43 43 ASP HB3 H 1 3.043 0.02 . 2 . . . . 43 D HB3 . 16770 1 492 . 1 1 43 43 ASP CA C 13 54.561 0.3 . 1 . . . . 43 D CA . 16770 1 493 . 1 1 43 43 ASP CB C 13 42.733 0.3 . 1 . . . . 43 D CB . 16770 1 494 . 1 1 43 43 ASP N N 15 125.224 0.3 . 1 . . . . 43 D N . 16770 1 495 . 1 1 44 44 PRO HA H 1 4.258 0.02 . 1 . . . . 44 P HA . 16770 1 496 . 1 1 44 44 PRO HB2 H 1 1.99 0.02 . 2 . . . . 44 P HB2 . 16770 1 497 . 1 1 44 44 PRO HB3 H 1 2.339 0.02 . 2 . . . . 44 P HB3 . 16770 1 498 . 1 1 44 44 PRO HD2 H 1 3.852 0.02 . 2 . . . . 44 P HD2 . 16770 1 499 . 1 1 44 44 PRO HD3 H 1 4.328 0.02 . 2 . . . . 44 P HD3 . 16770 1 500 . 1 1 44 44 PRO HG2 H 1 2.035 0.02 . 2 . . . . 44 P HG2 . 16770 1 501 . 1 1 44 44 PRO HG3 H 1 2.106 0.02 . 2 . . . . 44 P HG3 . 16770 1 502 . 1 1 44 44 PRO C C 13 179.519 0.3 . 1 . . . . 44 P C . 16770 1 503 . 1 1 44 44 PRO CA C 13 64.798 0.3 . 1 . . . . 44 P CA . 16770 1 504 . 1 1 44 44 PRO CB C 13 32.048 0.3 . 1 . . . . 44 P CB . 16770 1 505 . 1 1 44 44 PRO CD C 13 51.239 0.3 . 1 . . . . 44 P CD . 16770 1 506 . 1 1 44 44 PRO CG C 13 27.186 0.3 . 1 . . . . 44 P CG . 16770 1 507 . 1 1 45 45 ALA H H 1 8.188 0.02 . 1 . . . . 45 A HN . 16770 1 508 . 1 1 45 45 ALA HA H 1 4.262 0.02 . 1 . . . . 45 A HA . 16770 1 509 . 1 1 45 45 ALA HB1 H 1 1.453 0.02 . 1 . . . . 45 A QB . 16770 1 510 . 1 1 45 45 ALA HB2 H 1 1.453 0.02 . 1 . . . . 45 A QB . 16770 1 511 . 1 1 45 45 ALA HB3 H 1 1.453 0.02 . 1 . . . . 45 A QB . 16770 1 512 . 1 1 45 45 ALA CA C 13 54.831 0.3 . 1 . . . . 45 A CA . 16770 1 513 . 1 1 45 45 ALA CB C 13 17.898 0.3 . 1 . . . . 45 A CB . 16770 1 514 . 1 1 45 45 ALA N N 15 122.911 0.3 . 1 . . . . 45 A N . 16770 1 515 . 1 1 46 46 LEU H H 1 8.065 0.02 . 1 . . . . 46 L HN . 16770 1 516 . 1 1 46 46 LEU HA H 1 4.144 0.02 . 1 . . . . 46 L HA . 16770 1 517 . 1 1 46 46 LEU HB2 H 1 1.298 0.02 . 2 . . . . 46 L HB2 . 16770 1 518 . 1 1 46 46 LEU HB3 H 1 1.954 0.02 . 2 . . . . 46 L HB3 . 16770 1 519 . 1 1 46 46 LEU HD11 H 1 0.97 0.02 . 2 . . . . 46 L QD1 . 16770 1 520 . 1 1 46 46 LEU HD12 H 1 0.97 0.02 . 2 . . . . 46 L QD1 . 16770 1 521 . 1 1 46 46 LEU HD13 H 1 0.97 0.02 . 2 . . . . 46 L QD1 . 16770 1 522 . 1 1 46 46 LEU HD21 H 1 0.782 0.02 . 2 . . . . 46 L QD2 . 16770 1 523 . 1 1 46 46 LEU HD22 H 1 0.782 0.02 . 2 . . . . 46 L QD2 . 16770 1 524 . 1 1 46 46 LEU HD23 H 1 0.782 0.02 . 2 . . . . 46 L QD2 . 16770 1 525 . 1 1 46 46 LEU HG H 1 1.674 0.02 . 1 . . . . 46 L HG . 16770 1 526 . 1 1 46 46 LEU CA C 13 56.61 0.3 . 1 . . . . 46 L CA . 16770 1 527 . 1 1 46 46 LEU CB C 13 41.336 0.3 . 1 . . . . 46 L CB . 16770 1 528 . 1 1 46 46 LEU CD1 C 13 26.622 0.3 . 2 . . . . 46 L CD1 . 16770 1 529 . 1 1 46 46 LEU CD2 C 13 21.873 0.3 . 2 . . . . 46 L CD2 . 16770 1 530 . 1 1 46 46 LEU CG C 13 26.674 0.3 . 1 . . . . 46 L CG . 16770 1 531 . 1 1 47 47 LEU H H 1 7.833 0.02 . 1 . . . . 47 L HN . 16770 1 532 . 1 1 47 47 LEU HA H 1 4.199 0.02 . 1 . . . . 47 L HA . 16770 1 533 . 1 1 47 47 LEU HB2 H 1 1.722 0.02 . 2 . . . . 47 L QB . 16770 1 534 . 1 1 47 47 LEU HB3 H 1 1.722 0.02 . 2 . . . . 47 L QB . 16770 1 535 . 1 1 47 47 LEU HD11 H 1 0.93 0.02 . 2 . . . . 47 L QD1 . 16770 1 536 . 1 1 47 47 LEU HD12 H 1 0.93 0.02 . 2 . . . . 47 L QD1 . 16770 1 537 . 1 1 47 47 LEU HD13 H 1 0.93 0.02 . 2 . . . . 47 L QD1 . 16770 1 538 . 1 1 47 47 LEU HD21 H 1 0.984 0.02 . 2 . . . . 47 L QD2 . 16770 1 539 . 1 1 47 47 LEU HD22 H 1 0.984 0.02 . 2 . . . . 47 L QD2 . 16770 1 540 . 1 1 47 47 LEU HD23 H 1 0.984 0.02 . 2 . . . . 47 L QD2 . 16770 1 541 . 1 1 47 47 LEU HG H 1 1.511 0.02 . 1 . . . . 47 L HG . 16770 1 542 . 1 1 47 47 LEU C C 13 178.763 0.3 . 1 . . . . 47 L C . 16770 1 543 . 1 1 47 47 LEU CA C 13 58.413 0.3 . 1 . . . . 47 L CA . 16770 1 544 . 1 1 47 47 LEU CB C 13 41.305 0.3 . 1 . . . . 47 L CB . 16770 1 545 . 1 1 47 47 LEU CD1 C 13 25.302 0.3 . 2 . . . . 47 L CD1 . 16770 1 546 . 1 1 47 47 LEU CD2 C 13 23.614 0.3 . 2 . . . . 47 L CD2 . 16770 1 547 . 1 1 47 47 LEU CG C 13 26.963 0.3 . 1 . . . . 47 L CG . 16770 1 548 . 1 1 48 48 ALA H H 1 7.847 0.02 . 1 . . . . 48 A HN . 16770 1 549 . 1 1 48 48 ALA HA H 1 4.129 0.02 . 1 . . . . 48 A HA . 16770 1 550 . 1 1 48 48 ALA HB1 H 1 1.621 0.02 . 1 . . . . 48 A QB . 16770 1 551 . 1 1 48 48 ALA HB2 H 1 1.621 0.02 . 1 . . . . 48 A QB . 16770 1 552 . 1 1 48 48 ALA HB3 H 1 1.621 0.02 . 1 . . . . 48 A QB . 16770 1 553 . 1 1 48 48 ALA C C 13 180.566 0.3 . 1 . . . . 48 A C . 16770 1 554 . 1 1 48 48 ALA CA C 13 54.699 0.3 . 1 . . . . 48 A CA . 16770 1 555 . 1 1 48 48 ALA CB C 13 17.752 0.3 . 1 . . . . 48 A CB . 16770 1 556 . 1 1 48 48 ALA N N 15 121.006 0.3 . 1 . . . . 48 A N . 16770 1 557 . 1 1 49 49 ALA H H 1 8.055 0.02 . 1 . . . . 49 A HN . 16770 1 558 . 1 1 49 49 ALA HA H 1 4.161 0.02 . 1 . . . . 49 A HA . 16770 1 559 . 1 1 49 49 ALA HB1 H 1 1.49 0.02 . 1 . . . . 49 A QB . 16770 1 560 . 1 1 49 49 ALA HB2 H 1 1.49 0.02 . 1 . . . . 49 A QB . 16770 1 561 . 1 1 49 49 ALA HB3 H 1 1.49 0.02 . 1 . . . . 49 A QB . 16770 1 562 . 1 1 49 49 ALA C C 13 180.16 0.3 . 1 . . . . 49 A C . 16770 1 563 . 1 1 49 49 ALA CA C 13 54.824 0.3 . 1 . . . . 49 A CA . 16770 1 564 . 1 1 49 49 ALA CB C 13 18.304 0.3 . 1 . . . . 49 A CB . 16770 1 565 . 1 1 49 49 ALA N N 15 120.764 0.3 . 1 . . . . 49 A N . 16770 1 566 . 1 1 50 50 TYR H H 1 7.771 0.02 . 1 . . . . 50 Y HN . 16770 1 567 . 1 1 50 50 TYR HA H 1 4.127 0.02 . 1 . . . . 50 Y HA . 16770 1 568 . 1 1 50 50 TYR HB2 H 1 2.969 0.02 . 2 . . . . 50 Y HB2 . 16770 1 569 . 1 1 50 50 TYR HB3 H 1 3.04 0.02 . 2 . . . . 50 Y HB3 . 16770 1 570 . 1 1 50 50 TYR HD1 H 1 6.871 0.02 . 3 . . . . 50 Y QD . 16770 1 571 . 1 1 50 50 TYR HD2 H 1 6.871 0.02 . 3 . . . . 50 Y QD . 16770 1 572 . 1 1 50 50 TYR HE1 H 1 6.603 0.02 . 3 . . . . 50 Y QE . 16770 1 573 . 1 1 50 50 TYR HE2 H 1 6.603 0.02 . 3 . . . . 50 Y QE . 16770 1 574 . 1 1 50 50 TYR C C 13 175.773 0.3 . 1 . . . . 50 Y C . 16770 1 575 . 1 1 50 50 TYR CA C 13 61.051 0.3 . 1 . . . . 50 Y CA . 16770 1 576 . 1 1 50 50 TYR CB C 13 38.329 0.3 . 1 . . . . 50 Y CB . 16770 1 577 . 1 1 50 50 TYR CD1 C 13 132.286 0.3 . 3 . . . . 50 Y CD1 . 16770 1 578 . 1 1 50 50 TYR CE1 C 13 118.214 0.3 . 3 . . . . 50 Y CE1 . 16770 1 579 . 1 1 50 50 TYR N N 15 118.686 0.3 . 1 . . . . 50 Y N . 16770 1 580 . 1 1 51 51 GLN H H 1 8.534 0.02 . 1 . . . . 51 Q HN . 16770 1 581 . 1 1 51 51 GLN HA H 1 3.471 0.02 . 1 . . . . 51 Q HA . 16770 1 582 . 1 1 51 51 GLN HB2 H 1 1.933 0.02 . 2 . . . . 51 Q HB2 . 16770 1 583 . 1 1 51 51 GLN HB3 H 1 2.125 0.02 . 2 . . . . 51 Q HB3 . 16770 1 584 . 1 1 51 51 GLN HE21 H 1 6.892 0.02 . 2 . . . . 51 Q HE21 . 16770 1 585 . 1 1 51 51 GLN HE22 H 1 7.313 0.02 . 2 . . . . 51 Q HE22 . 16770 1 586 . 1 1 51 51 GLN HG2 H 1 2.322 0.02 . 2 . . . . 51 Q HG2 . 16770 1 587 . 1 1 51 51 GLN HG3 H 1 2.562 0.02 . 2 . . . . 51 Q HG3 . 16770 1 588 . 1 1 51 51 GLN C C 13 179.384 0.3 . 1 . . . . 51 Q C . 16770 1 589 . 1 1 51 51 GLN CA C 13 59.036 0.3 . 1 . . . . 51 Q CA . 16770 1 590 . 1 1 51 51 GLN CB C 13 27.773 0.3 . 1 . . . . 51 Q CB . 16770 1 591 . 1 1 51 51 GLN CG C 13 34.025 0.3 . 1 . . . . 51 Q CG . 16770 1 592 . 1 1 51 51 GLN N N 15 117.208 0.3 . 1 . . . . 51 Q N . 16770 1 593 . 1 1 51 51 GLN NE2 N 15 112.503 0.3 . 1 . . . . 51 Q NE2 . 16770 1 594 . 1 1 52 52 SER H H 1 8.319 0.02 . 1 . . . . 52 S HN . 16770 1 595 . 1 1 52 52 SER HA H 1 4.185 0.02 . 1 . . . . 52 S HA . 16770 1 596 . 1 1 52 52 SER HB2 H 1 3.935 0.02 . 2 . . . . 52 S QB . 16770 1 597 . 1 1 52 52 SER HB3 H 1 3.935 0.02 . 2 . . . . 52 S QB . 16770 1 598 . 1 1 52 52 SER C C 13 177.08 0.3 . 1 . . . . 52 S C . 16770 1 599 . 1 1 52 52 SER CA C 13 61.395 0.3 . 1 . . . . 52 S CA . 16770 1 600 . 1 1 52 52 SER CB C 13 62.583 0.3 . 1 . . . . 52 S CB . 16770 1 601 . 1 1 52 52 SER N N 15 114.777 0.3 . 1 . . . . 52 S N . 16770 1 602 . 1 1 53 53 LYS H H 1 7.894 0.02 . 1 . . . . 53 K HN . 16770 1 603 . 1 1 53 53 LYS HA H 1 4.156 0.02 . 1 . . . . 53 K HA . 16770 1 604 . 1 1 53 53 LYS HB2 H 1 1.644 0.02 . 2 . . . . 53 K HB2 . 16770 1 605 . 1 1 53 53 LYS HB3 H 1 1.892 0.02 . 2 . . . . 53 K HB3 . 16770 1 606 . 1 1 53 53 LYS HD2 H 1 1.816 0.02 . 2 . . . . 53 K QD . 16770 1 607 . 1 1 53 53 LYS HD3 H 1 1.816 0.02 . 2 . . . . 53 K QD . 16770 1 608 . 1 1 53 53 LYS HE2 H 1 2.841 0.02 . 2 . . . . 53 K QE . 16770 1 609 . 1 1 53 53 LYS HE3 H 1 2.841 0.02 . 2 . . . . 53 K QE . 16770 1 610 . 1 1 53 53 LYS HG2 H 1 1.435 0.02 . 2 . . . . 53 K QG . 16770 1 611 . 1 1 53 53 LYS HG3 H 1 1.435 0.02 . 2 . . . . 53 K QG . 16770 1 612 . 1 1 53 53 LYS C C 13 178.188 0.3 . 1 . . . . 53 K C . 16770 1 613 . 1 1 53 53 LYS CA C 13 56.817 0.3 . 1 . . . . 53 K CA . 16770 1 614 . 1 1 53 53 LYS CB C 13 30.181 0.3 . 1 . . . . 53 K CB . 16770 1 615 . 1 1 53 53 LYS CD C 13 26.873 0.3 . 1 . . . . 53 K CD . 16770 1 616 . 1 1 53 53 LYS CE C 13 41.439 0.3 . 1 . . . . 53 K CE . 16770 1 617 . 1 1 53 53 LYS CG C 13 23.847 0.3 . 1 . . . . 53 K CG . 16770 1 618 . 1 1 53 53 LYS N N 15 122.725 0.3 . 1 . . . . 53 K N . 16770 1 619 . 1 1 54 54 LEU H H 1 8.663 0.02 . 1 . . . . 54 L HN . 16770 1 620 . 1 1 54 54 LEU HA H 1 3.918 0.02 . 1 . . . . 54 L HA . 16770 1 621 . 1 1 54 54 LEU HB2 H 1 0.887 0.02 . 2 . . . . 54 L HB2 . 16770 1 622 . 1 1 54 54 LEU HB3 H 1 1.458 0.02 . 2 . . . . 54 L HB3 . 16770 1 623 . 1 1 54 54 LEU HD11 H 1 0.748 0.02 . 2 . . . . 54 L QD1 . 16770 1 624 . 1 1 54 54 LEU HD12 H 1 0.748 0.02 . 2 . . . . 54 L QD1 . 16770 1 625 . 1 1 54 54 LEU HD13 H 1 0.748 0.02 . 2 . . . . 54 L QD1 . 16770 1 626 . 1 1 54 54 LEU HD21 H 1 0.84 0.02 . 2 . . . . 54 L QD2 . 16770 1 627 . 1 1 54 54 LEU HD22 H 1 0.84 0.02 . 2 . . . . 54 L QD2 . 16770 1 628 . 1 1 54 54 LEU HD23 H 1 0.84 0.02 . 2 . . . . 54 L QD2 . 16770 1 629 . 1 1 54 54 LEU HG H 1 1.392 0.02 . 1 . . . . 54 L HG . 16770 1 630 . 1 1 54 54 LEU C C 13 178.52 0.3 . 1 . . . . 54 L C . 16770 1 631 . 1 1 54 54 LEU CA C 13 57.845 0.3 . 1 . . . . 54 L CA . 16770 1 632 . 1 1 54 54 LEU CB C 13 41.523 0.3 . 1 . . . . 54 L CB . 16770 1 633 . 1 1 54 54 LEU CD1 C 13 25.03 0.3 . 2 . . . . 54 L CD1 . 16770 1 634 . 1 1 54 54 LEU CD2 C 13 23.247 0.3 . 2 . . . . 54 L CD2 . 16770 1 635 . 1 1 54 54 LEU CG C 13 26.47 0.3 . 1 . . . . 54 L CG . 16770 1 636 . 1 1 54 54 LEU N N 15 121.381 0.3 . 1 . . . . 54 L N . 16770 1 637 . 1 1 55 55 SER H H 1 7.927 0.02 . 1 . . . . 55 S HN . 16770 1 638 . 1 1 55 55 SER HA H 1 4.186 0.02 . 1 . . . . 55 S HA . 16770 1 639 . 1 1 55 55 SER HB2 H 1 3.964 0.02 . 2 . . . . 55 S QB . 16770 1 640 . 1 1 55 55 SER HB3 H 1 3.964 0.02 . 2 . . . . 55 S QB . 16770 1 641 . 1 1 55 55 SER C C 13 176.87 0.3 . 1 . . . . 55 S C . 16770 1 642 . 1 1 55 55 SER CA C 13 61.586 0.3 . 1 . . . . 55 S CA . 16770 1 643 . 1 1 55 55 SER CB C 13 62.406 0.3 . 1 . . . . 55 S CB . 16770 1 644 . 1 1 55 55 SER N N 15 113.618 0.3 . 1 . . . . 55 S N . 16770 1 645 . 1 1 56 56 GLU H H 1 7.875 0.02 . 1 . . . . 56 E HN . 16770 1 646 . 1 1 56 56 GLU HA H 1 3.957 0.02 . 1 . . . . 56 E HA . 16770 1 647 . 1 1 56 56 GLU HB2 H 1 2.164 0.02 . 2 . . . . 56 E QB . 16770 1 648 . 1 1 56 56 GLU HB3 H 1 2.164 0.02 . 2 . . . . 56 E QB . 16770 1 649 . 1 1 56 56 GLU HG2 H 1 2.164 0.02 . 2 . . . . 56 E HG2 . 16770 1 650 . 1 1 56 56 GLU HG3 H 1 2.448 0.02 . 2 . . . . 56 E HG3 . 16770 1 651 . 1 1 56 56 GLU C C 13 178.952 0.3 . 1 . . . . 56 E C . 16770 1 652 . 1 1 56 56 GLU CA C 13 59.491 0.3 . 1 . . . . 56 E CA . 16770 1 653 . 1 1 56 56 GLU CB C 13 29.855 0.3 . 1 . . . . 56 E CB . 16770 1 654 . 1 1 56 56 GLU CG C 13 35.916 0.3 . 1 . . . . 56 E CG . 16770 1 655 . 1 1 56 56 GLU N N 15 122.107 0.3 . 1 . . . . 56 E N . 16770 1 656 . 1 1 57 57 TYR H H 1 8.504 0.02 . 1 . . . . 57 Y HN . 16770 1 657 . 1 1 57 57 TYR HA H 1 4.205 0.02 . 1 . . . . 57 Y HA . 16770 1 658 . 1 1 57 57 TYR HB2 H 1 2.884 0.02 . 2 . . . . 57 Y HB2 . 16770 1 659 . 1 1 57 57 TYR HB3 H 1 3.15 0.02 . 2 . . . . 57 Y HB3 . 16770 1 660 . 1 1 57 57 TYR HD1 H 1 6.948 0.02 . 3 . . . . 57 Y QD . 16770 1 661 . 1 1 57 57 TYR HD2 H 1 6.948 0.02 . 3 . . . . 57 Y QD . 16770 1 662 . 1 1 57 57 TYR HE1 H 1 6.778 0.02 . 3 . . . . 57 Y QE . 16770 1 663 . 1 1 57 57 TYR HE2 H 1 6.778 0.02 . 3 . . . . 57 Y QE . 16770 1 664 . 1 1 57 57 TYR C C 13 176.493 0.3 . 1 . . . . 57 Y C . 16770 1 665 . 1 1 57 57 TYR CA C 13 61.138 0.3 . 1 . . . . 57 Y CA . 16770 1 666 . 1 1 57 57 TYR CB C 13 38.527 0.3 . 1 . . . . 57 Y CB . 16770 1 667 . 1 1 57 57 TYR CD1 C 13 132.78 0.3 . 3 . . . . 57 Y CD1 . 16770 1 668 . 1 1 57 57 TYR CE1 C 13 118.048 0.3 . 3 . . . . 57 Y CE1 . 16770 1 669 . 1 1 57 57 TYR N N 15 120.845 0.3 . 1 . . . . 57 Y N . 16770 1 670 . 1 1 58 58 ASN H H 1 8.767 0.02 . 1 . . . . 58 N HN . 16770 1 671 . 1 1 58 58 ASN HA H 1 4.193 0.02 . 1 . . . . 58 N HA . 16770 1 672 . 1 1 58 58 ASN HB2 H 1 2.698 0.02 . 2 . . . . 58 N HB2 . 16770 1 673 . 1 1 58 58 ASN HB3 H 1 2.82 0.02 . 2 . . . . 58 N HB3 . 16770 1 674 . 1 1 58 58 ASN HD21 H 1 6.853 0.02 . 2 . . . . 58 N HD21 . 16770 1 675 . 1 1 58 58 ASN HD22 H 1 7.554 0.02 . 2 . . . . 58 N HD22 . 16770 1 676 . 1 1 58 58 ASN C C 13 177.723 0.3 . 1 . . . . 58 N C . 16770 1 677 . 1 1 58 58 ASN CA C 13 55.773 0.3 . 1 . . . . 58 N CA . 16770 1 678 . 1 1 58 58 ASN CB C 13 37.595 0.3 . 1 . . . . 58 N CB . 16770 1 679 . 1 1 58 58 ASN N N 15 118.473 0.3 . 1 . . . . 58 N N . 16770 1 680 . 1 1 58 58 ASN ND2 N 15 111.51 0.3 . 1 . . . . 58 N ND2 . 16770 1 681 . 1 1 59 59 LEU H H 1 8.138 0.02 . 1 . . . . 59 L HN . 16770 1 682 . 1 1 59 59 LEU HA H 1 3.993 0.02 . 1 . . . . 59 L HA . 16770 1 683 . 1 1 59 59 LEU HB2 H 1 1.513 0.02 . 2 . . . . 59 L HB2 . 16770 1 684 . 1 1 59 59 LEU HB3 H 1 1.754 0.02 . 2 . . . . 59 L HB3 . 16770 1 685 . 1 1 59 59 LEU HD11 H 1 0.811 0.02 . 2 . . . . 59 L QD1 . 16770 1 686 . 1 1 59 59 LEU HD12 H 1 0.811 0.02 . 2 . . . . 59 L QD1 . 16770 1 687 . 1 1 59 59 LEU HD13 H 1 0.811 0.02 . 2 . . . . 59 L QD1 . 16770 1 688 . 1 1 59 59 LEU HD21 H 1 0.787 0.02 . 2 . . . . 59 L QD2 . 16770 1 689 . 1 1 59 59 LEU HD22 H 1 0.787 0.02 . 2 . . . . 59 L QD2 . 16770 1 690 . 1 1 59 59 LEU HD23 H 1 0.787 0.02 . 2 . . . . 59 L QD2 . 16770 1 691 . 1 1 59 59 LEU HG H 1 1.625 0.02 . 1 . . . . 59 L HG . 16770 1 692 . 1 1 59 59 LEU C C 13 179.384 0.3 . 1 . . . . 59 L C . 16770 1 693 . 1 1 59 59 LEU CA C 13 57.925 0.3 . 1 . . . . 59 L CA . 16770 1 694 . 1 1 59 59 LEU CB C 13 41.744 0.3 . 1 . . . . 59 L CB . 16770 1 695 . 1 1 59 59 LEU CD1 C 13 24.74 0.3 . 2 . . . . 59 L CD1 . 16770 1 696 . 1 1 59 59 LEU CD2 C 13 23.602 0.3 . 2 . . . . 59 L CD2 . 16770 1 697 . 1 1 59 59 LEU CG C 13 26.815 0.3 . 1 . . . . 59 L CG . 16770 1 698 . 1 1 59 59 LEU N N 15 121.279 0.3 . 1 . . . . 59 L N . 16770 1 699 . 1 1 60 60 TYR H H 1 7.781 0.02 . 1 . . . . 60 Y HN . 16770 1 700 . 1 1 60 60 TYR HA H 1 4.135 0.02 . 1 . . . . 60 Y HA . 16770 1 701 . 1 1 60 60 TYR HB2 H 1 2.983 0.02 . 2 . . . . 60 Y QB . 16770 1 702 . 1 1 60 60 TYR HB3 H 1 2.983 0.02 . 2 . . . . 60 Y QB . 16770 1 703 . 1 1 60 60 TYR HD1 H 1 6.926 0.02 . 3 . . . . 60 Y QD . 16770 1 704 . 1 1 60 60 TYR HD2 H 1 6.926 0.02 . 3 . . . . 60 Y QD . 16770 1 705 . 1 1 60 60 TYR HE1 H 1 6.733 0.02 . 3 . . . . 60 Y QE . 16770 1 706 . 1 1 60 60 TYR HE2 H 1 6.733 0.02 . 3 . . . . 60 Y QE . 16770 1 707 . 1 1 60 60 TYR C C 13 177.867 0.3 . 1 . . . . 60 Y C . 16770 1 708 . 1 1 60 60 TYR CA C 13 60.847 0.3 . 1 . . . . 60 Y CA . 16770 1 709 . 1 1 60 60 TYR CB C 13 38.538 0.3 . 1 . . . . 60 Y CB . 16770 1 710 . 1 1 60 60 TYR CD1 C 13 132.958 0.3 . 3 . . . . 60 Y CD1 . 16770 1 711 . 1 1 60 60 TYR CE1 C 13 118.054 0.3 . 3 . . . . 60 Y CE1 . 16770 1 712 . 1 1 60 60 TYR N N 15 120.448 0.3 . 1 . . . . 60 Y N . 16770 1 713 . 1 1 61 61 ARG H H 1 8.345 0.02 . 1 . . . . 61 R HN . 16770 1 714 . 1 1 61 61 ARG HA H 1 3.77 0.02 . 1 . . . . 61 R HA . 16770 1 715 . 1 1 61 61 ARG HB2 H 1 1.531 0.02 . 2 . . . . 61 R QB . 16770 1 716 . 1 1 61 61 ARG HB3 H 1 1.531 0.02 . 2 . . . . 61 R QB . 16770 1 717 . 1 1 61 61 ARG HD2 H 1 2.778 0.02 . 2 . . . . 61 R HD2 . 16770 1 718 . 1 1 61 61 ARG HD3 H 1 2.879 0.02 . 2 . . . . 61 R HD3 . 16770 1 719 . 1 1 61 61 ARG HE H 1 6.889 0.02 . 1 . . . . 61 R HE . 16770 1 720 . 1 1 61 61 ARG HG2 H 1 1.287 0.02 . 2 . . . . 61 R HG2 . 16770 1 721 . 1 1 61 61 ARG HG3 H 1 1.318 0.02 . 2 . . . . 61 R HG3 . 16770 1 722 . 1 1 61 61 ARG C C 13 178.265 0.3 . 1 . . . . 61 R C . 16770 1 723 . 1 1 61 61 ARG CA C 13 58.025 0.3 . 1 . . . . 61 R CA . 16770 1 724 . 1 1 61 61 ARG CB C 13 29.438 0.3 . 1 . . . . 61 R CB . 16770 1 725 . 1 1 61 61 ARG CD C 13 42.828 0.3 . 1 . . . . 61 R CD . 16770 1 726 . 1 1 61 61 ARG CG C 13 26.576 0.3 . 1 . . . . 61 R CG . 16770 1 727 . 1 1 61 61 ARG N N 15 118.929 0.3 . 1 . . . . 61 R N . 16770 1 728 . 1 1 61 61 ARG NE N 15 83.713 0.3 . 1 . . . . 61 R NE . 16770 1 729 . 1 1 62 62 ASN H H 1 8.046 0.02 . 1 . . . . 62 N HN . 16770 1 730 . 1 1 62 62 ASN HA H 1 4.464 0.02 . 1 . . . . 62 N HA . 16770 1 731 . 1 1 62 62 ASN HB2 H 1 2.733 0.02 . 2 . . . . 62 N QB . 16770 1 732 . 1 1 62 62 ASN HB3 H 1 2.733 0.02 . 2 . . . . 62 N QB . 16770 1 733 . 1 1 62 62 ASN HD21 H 1 6.886 0.02 . 2 . . . . 62 N HD21 . 16770 1 734 . 1 1 62 62 ASN HD22 H 1 7.539 0.02 . 2 . . . . 62 N HD22 . 16770 1 735 . 1 1 62 62 ASN C C 13 176.072 0.3 . 1 . . . . 62 N C . 16770 1 736 . 1 1 62 62 ASN CA C 13 54.521 0.3 . 1 . . . . 62 N CA . 16770 1 737 . 1 1 62 62 ASN CB C 13 38.305 0.3 . 1 . . . . 62 N CB . 16770 1 738 . 1 1 62 62 ASN N N 15 117.751 0.3 . 1 . . . . 62 N N . 16770 1 739 . 1 1 62 62 ASN ND2 N 15 112.64 0.3 . 1 . . . . 62 N ND2 . 16770 1 740 . 1 1 63 63 ALA H H 1 7.733 0.02 . 1 . . . . 63 A HN . 16770 1 741 . 1 1 63 63 ALA HA H 1 4.143 0.02 . 1 . . . . 63 A HA . 16770 1 742 . 1 1 63 63 ALA HB1 H 1 1.338 0.02 . 1 . . . . 63 A QB . 16770 1 743 . 1 1 63 63 ALA HB2 H 1 1.338 0.02 . 1 . . . . 63 A QB . 16770 1 744 . 1 1 63 63 ALA HB3 H 1 1.338 0.02 . 1 . . . . 63 A QB . 16770 1 745 . 1 1 63 63 ALA C C 13 178.709 0.3 . 1 . . . . 63 A C . 16770 1 746 . 1 1 63 63 ALA CA C 13 53.631 0.3 . 1 . . . . 63 A CA . 16770 1 747 . 1 1 63 63 ALA CB C 13 18.325 0.3 . 1 . . . . 63 A CB . 16770 1 748 . 1 1 63 63 ALA N N 15 122.793 0.3 . 1 . . . . 63 A N . 16770 1 749 . 1 1 64 64 GLN H H 1 7.89 0.02 . 1 . . . . 64 Q HN . 16770 1 750 . 1 1 64 64 GLN HA H 1 4.049 0.02 . 1 . . . . 64 Q HA . 16770 1 751 . 1 1 64 64 GLN HB2 H 1 1.846 0.02 . 2 . . . . 64 Q HB2 . 16770 1 752 . 1 1 64 64 GLN HB3 H 1 2.017 0.02 . 2 . . . . 64 Q HB3 . 16770 1 753 . 1 1 64 64 GLN HE21 H 1 6.773 0.02 . 2 . . . . 64 Q HE21 . 16770 1 754 . 1 1 64 64 GLN HE22 H 1 7.249 0.02 . 2 . . . . 64 Q HE22 . 16770 1 755 . 1 1 64 64 GLN HG2 H 1 2.119 0.02 . 2 . . . . 64 Q QG . 16770 1 756 . 1 1 64 64 GLN HG3 H 1 2.119 0.02 . 2 . . . . 64 Q QG . 16770 1 757 . 1 1 64 64 GLN C C 13 176.792 0.3 . 1 . . . . 64 Q C . 16770 1 758 . 1 1 64 64 GLN CA C 13 56.403 0.3 . 1 . . . . 64 Q CA . 16770 1 759 . 1 1 64 64 GLN CB C 13 28.863 0.3 . 1 . . . . 64 Q CB . 16770 1 760 . 1 1 64 64 GLN CG C 13 33.507 0.3 . 1 . . . . 64 Q CG . 16770 1 761 . 1 1 64 64 GLN N N 15 117.622 0.3 . 1 . . . . 64 Q N . 16770 1 762 . 1 1 64 64 GLN NE2 N 15 113.142 0.3 . 1 . . . . 64 Q NE2 . 16770 1 763 . 1 1 65 65 SER H H 1 8.016 0.02 . 1 . . . . 65 S HN . 16770 1 764 . 1 1 65 65 SER HA H 1 4.268 0.02 . 1 . . . . 65 S HA . 16770 1 765 . 1 1 65 65 SER HB2 H 1 3.848 0.02 . 2 . . . . 65 S QB . 16770 1 766 . 1 1 65 65 SER HB3 H 1 3.848 0.02 . 2 . . . . 65 S QB . 16770 1 767 . 1 1 65 65 SER C C 13 174.709 0.3 . 1 . . . . 65 S C . 16770 1 768 . 1 1 65 65 SER CA C 13 58.995 0.3 . 1 . . . . 65 S CA . 16770 1 769 . 1 1 65 65 SER CB C 13 63.396 0.3 . 1 . . . . 65 S CB . 16770 1 770 . 1 1 65 65 SER N N 15 115.458 0.3 . 1 . . . . 65 S N . 16770 1 771 . 1 1 66 66 ASN H H 1 8.295 0.02 . 1 . . . . 66 N HN . 16770 1 772 . 1 1 66 66 ASN HA H 1 4.644 0.02 . 1 . . . . 66 N HA . 16770 1 773 . 1 1 66 66 ASN HB2 H 1 2.721 0.02 . 2 . . . . 66 N HB2 . 16770 1 774 . 1 1 66 66 ASN HB3 H 1 2.778 0.02 . 2 . . . . 66 N HB3 . 16770 1 775 . 1 1 66 66 ASN HD21 H 1 6.88 0.02 . 2 . . . . 66 N HD21 . 16770 1 776 . 1 1 66 66 ASN HD22 H 1 7.584 0.02 . 2 . . . . 66 N HD22 . 16770 1 777 . 1 1 66 66 ASN C C 13 175.839 0.3 . 1 . . . . 66 N C . 16770 1 778 . 1 1 66 66 ASN CA C 13 53.748 0.3 . 1 . . . . 66 N CA . 16770 1 779 . 1 1 66 66 ASN CB C 13 38.474 0.3 . 1 . . . . 66 N CB . 16770 1 780 . 1 1 66 66 ASN N N 15 120.605 0.3 . 1 . . . . 66 N N . 16770 1 781 . 1 1 66 66 ASN ND2 N 15 112.999 0.3 . 1 . . . . 66 N ND2 . 16770 1 782 . 1 1 67 67 THR H H 1 8.028 0.02 . 1 . . . . 67 T HN . 16770 1 783 . 1 1 67 67 THR HA H 1 4.144 0.02 . 1 . . . . 67 T HA . 16770 1 784 . 1 1 67 67 THR HB H 1 4.161 0.02 . 1 . . . . 67 T HB . 16770 1 785 . 1 1 67 67 THR HG21 H 1 1.132 0.02 . 1 . . . . 67 T QG2 . 16770 1 786 . 1 1 67 67 THR HG22 H 1 1.132 0.02 . 1 . . . . 67 T QG2 . 16770 1 787 . 1 1 67 67 THR HG23 H 1 1.132 0.02 . 1 . . . . 67 T QG2 . 16770 1 788 . 1 1 67 67 THR C C 13 174.565 0.3 . 1 . . . . 67 T C . 16770 1 789 . 1 1 67 67 THR CA C 13 62.679 0.3 . 1 . . . . 67 T CA . 16770 1 790 . 1 1 67 67 THR CB C 13 69.448 0.3 . 1 . . . . 67 T CB . 16770 1 791 . 1 1 67 67 THR CG2 C 13 21.541 0.3 . 1 . . . . 67 T CG2 . 16770 1 792 . 1 1 67 67 THR N N 15 114.682 0.3 . 1 . . . . 67 T N . 16770 1 793 . 1 1 68 68 ALA H H 1 8.164 0.02 . 1 . . . . 68 A HN . 16770 1 794 . 1 1 68 68 ALA HA H 1 4.159 0.02 . 1 . . . . 68 A HA . 16770 1 795 . 1 1 68 68 ALA HB1 H 1 1.327 0.02 . 1 . . . . 68 A QB . 16770 1 796 . 1 1 68 68 ALA HB2 H 1 1.327 0.02 . 1 . . . . 68 A QB . 16770 1 797 . 1 1 68 68 ALA HB3 H 1 1.327 0.02 . 1 . . . . 68 A QB . 16770 1 798 . 1 1 68 68 ALA C C 13 177.977 0.3 . 1 . . . . 68 A C . 16770 1 799 . 1 1 68 68 ALA CA C 13 52.835 0.3 . 1 . . . . 68 A CA . 16770 1 800 . 1 1 68 68 ALA CB C 13 18.838 0.3 . 1 . . . . 68 A CB . 16770 1 801 . 1 1 68 68 ALA N N 15 125.92 0.3 . 1 . . . . 68 A N . 16770 1 802 . 1 1 69 69 LYS H H 1 8.112 0.02 . 1 . . . . 69 K HN . 16770 1 803 . 1 1 69 69 LYS HA H 1 4.12 0.02 . 1 . . . . 69 K HA . 16770 1 804 . 1 1 69 69 LYS HB2 H 1 1.693 0.02 . 2 . . . . 69 K QB . 16770 1 805 . 1 1 69 69 LYS HB3 H 1 1.693 0.02 . 2 . . . . 69 K QB . 16770 1 806 . 1 1 69 69 LYS HD2 H 1 1.667 0.02 . 2 . . . . 69 K HD2 . 16770 1 807 . 1 1 69 69 LYS HD3 H 1 1.684 0.02 . 2 . . . . 69 K HD3 . 16770 1 808 . 1 1 69 69 LYS HE2 H 1 2.885 0.02 . 2 . . . . 69 K QE . 16770 1 809 . 1 1 69 69 LYS HE3 H 1 2.885 0.02 . 2 . . . . 69 K QE . 16770 1 810 . 1 1 69 69 LYS HG2 H 1 1.315 0.02 . 2 . . . . 69 K HG2 . 16770 1 811 . 1 1 69 69 LYS HG3 H 1 1.362 0.02 . 2 . . . . 69 K HG3 . 16770 1 812 . 1 1 69 69 LYS C C 13 176.238 0.3 . 1 . . . . 69 K C . 16770 1 813 . 1 1 69 69 LYS CA C 13 56.362 0.3 . 1 . . . . 69 K CA . 16770 1 814 . 1 1 69 69 LYS CB C 13 32.962 0.3 . 1 . . . . 69 K CB . 16770 1 815 . 1 1 69 69 LYS CD C 13 29.594 0.3 . 1 . . . . 69 K CD . 16770 1 816 . 1 1 69 69 LYS CE C 13 41.938 0.3 . 1 . . . . 69 K CE . 16770 1 817 . 1 1 69 69 LYS CG C 13 24.683 0.3 . 1 . . . . 69 K CG . 16770 1 818 . 1 1 69 69 LYS N N 15 120.283 0.3 . 1 . . . . 69 K N . 16770 1 819 . 1 1 70 70 ALA H H 1 8.132 0.02 . 1 . . . . 70 A HN . 16770 1 820 . 1 1 70 70 ALA HA H 1 4.158 0.02 . 1 . . . . 70 A HA . 16770 1 821 . 1 1 70 70 ALA HB1 H 1 1.238 0.02 . 1 . . . . 70 A QB . 16770 1 822 . 1 1 70 70 ALA HB2 H 1 1.238 0.02 . 1 . . . . 70 A QB . 16770 1 823 . 1 1 70 70 ALA HB3 H 1 1.238 0.02 . 1 . . . . 70 A QB . 16770 1 824 . 1 1 70 70 ALA C C 13 177.49 0.3 . 1 . . . . 70 A C . 16770 1 825 . 1 1 70 70 ALA CA C 13 52.665 0.3 . 1 . . . . 70 A CA . 16770 1 826 . 1 1 70 70 ALA CB C 13 19.017 0.3 . 1 . . . . 70 A CB . 16770 1 827 . 1 1 70 70 ALA N N 15 124.348 0.3 . 1 . . . . 70 A N . 16770 1 828 . 1 1 71 71 PHE H H 1 8.134 0.02 . 1 . . . . 71 F HN . 16770 1 829 . 1 1 71 71 PHE HA H 1 4.453 0.02 . 1 . . . . 71 F HA . 16770 1 830 . 1 1 71 71 PHE HB2 H 1 2.961 0.02 . 2 . . . . 71 F HB2 . 16770 1 831 . 1 1 71 71 PHE HB3 H 1 3.036 0.02 . 2 . . . . 71 F HB3 . 16770 1 832 . 1 1 71 71 PHE HD1 H 1 7.138 0.02 . 3 . . . . 71 F QD . 16770 1 833 . 1 1 71 71 PHE HD2 H 1 7.138 0.02 . 3 . . . . 71 F QD . 16770 1 834 . 1 1 71 71 PHE C C 13 175.64 0.3 . 1 . . . . 71 F C . 16770 1 835 . 1 1 71 71 PHE CA C 13 57.889 0.3 . 1 . . . . 71 F CA . 16770 1 836 . 1 1 71 71 PHE CB C 13 39.407 0.3 . 1 . . . . 71 F CB . 16770 1 837 . 1 1 71 71 PHE N N 15 119.557 0.3 . 1 . . . . 71 F N . 16770 1 838 . 1 1 72 72 LYS H H 1 8.117 0.02 . 1 . . . . 72 K HN . 16770 1 839 . 1 1 72 72 LYS HA H 1 4.156 0.02 . 1 . . . . 72 K HA . 16770 1 840 . 1 1 72 72 LYS HB2 H 1 1.645 0.02 . 2 . . . . 72 K QB . 16770 1 841 . 1 1 72 72 LYS HB3 H 1 1.645 0.02 . 2 . . . . 72 K QB . 16770 1 842 . 1 1 72 72 LYS HD2 H 1 1.573 0.02 . 2 . . . . 72 K QD . 16770 1 843 . 1 1 72 72 LYS HD3 H 1 1.573 0.02 . 2 . . . . 72 K QD . 16770 1 844 . 1 1 72 72 LYS HE2 H 1 2.892 0.02 . 2 . . . . 72 K QE . 16770 1 845 . 1 1 72 72 LYS HE3 H 1 2.892 0.02 . 2 . . . . 72 K QE . 16770 1 846 . 1 1 72 72 LYS HG2 H 1 1.294 0.02 . 2 . . . . 72 K QG . 16770 1 847 . 1 1 72 72 LYS HG3 H 1 1.294 0.02 . 2 . . . . 72 K QG . 16770 1 848 . 1 1 72 72 LYS C C 13 175.795 0.3 . 1 . . . . 72 K C . 16770 1 849 . 1 1 72 72 LYS CA C 13 56.228 0.3 . 1 . . . . 72 K CA . 16770 1 850 . 1 1 72 72 LYS CB C 13 32.916 0.3 . 1 . . . . 72 K CB . 16770 1 851 . 1 1 72 72 LYS CD C 13 28.986 0.3 . 1 . . . . 72 K CD . 16770 1 852 . 1 1 72 72 LYS CE C 13 42.002 0.3 . 1 . . . . 72 K CE . 16770 1 853 . 1 1 72 72 LYS CG C 13 24.497 0.3 . 1 . . . . 72 K CG . 16770 1 854 . 1 1 72 72 LYS N N 15 122.71 0.3 . 1 . . . . 72 K N . 16770 1 855 . 1 1 73 73 ASP H H 1 8.268 0.02 . 1 . . . . 73 D HN . 16770 1 856 . 1 1 73 73 ASP HA H 1 4.473 0.02 . 1 . . . . 73 D HA . 16770 1 857 . 1 1 73 73 ASP HB2 H 1 2.514 0.02 . 2 . . . . 73 D HB2 . 16770 1 858 . 1 1 73 73 ASP HB3 H 1 2.653 0.02 . 2 . . . . 73 D HB3 . 16770 1 859 . 1 1 73 73 ASP C C 13 176.426 0.3 . 1 . . . . 73 D C . 16770 1 860 . 1 1 73 73 ASP CA C 13 54.359 0.3 . 1 . . . . 73 D CA . 16770 1 861 . 1 1 73 73 ASP CB C 13 40.81 0.3 . 1 . . . . 73 D CB . 16770 1 862 . 1 1 73 73 ASP N N 15 121.793 0.3 . 1 . . . . 73 D N . 16770 1 863 . 1 1 74 74 ILE H H 1 8.062 0.02 . 1 . . . . 74 I HN . 16770 1 864 . 1 1 74 74 ILE HA H 1 3.984 0.02 . 1 . . . . 74 I HA . 16770 1 865 . 1 1 74 74 ILE HB H 1 1.789 0.02 . 1 . . . . 74 I HB . 16770 1 866 . 1 1 74 74 ILE HD11 H 1 0.771 0.02 . 1 . . . . 74 I QD1 . 16770 1 867 . 1 1 74 74 ILE HD12 H 1 0.771 0.02 . 1 . . . . 74 I QD1 . 16770 1 868 . 1 1 74 74 ILE HD13 H 1 0.771 0.02 . 1 . . . . 74 I QD1 . 16770 1 869 . 1 1 74 74 ILE HG12 H 1 1.095 0.02 . 2 . . . . 74 I HG12 . 16770 1 870 . 1 1 74 74 ILE HG13 H 1 1.397 0.02 . 2 . . . . 74 I HG13 . 16770 1 871 . 1 1 74 74 ILE HG21 H 1 0.818 0.02 . 1 . . . . 74 I QG2 . 16770 1 872 . 1 1 74 74 ILE HG22 H 1 0.818 0.02 . 1 . . . . 74 I QG2 . 16770 1 873 . 1 1 74 74 ILE HG23 H 1 0.818 0.02 . 1 . . . . 74 I QG2 . 16770 1 874 . 1 1 74 74 ILE C C 13 176.017 0.3 . 1 . . . . 74 I C . 16770 1 875 . 1 1 74 74 ILE CA C 13 61.565 0.3 . 1 . . . . 74 I CA . 16770 1 876 . 1 1 74 74 ILE CB C 13 38.561 0.3 . 1 . . . . 74 I CB . 16770 1 877 . 1 1 74 74 ILE CD1 C 13 13.175 0.3 . 1 . . . . 74 I CD1 . 16770 1 878 . 1 1 74 74 ILE CG1 C 13 27.271 0.3 . 1 . . . . 74 I CG1 . 16770 1 879 . 1 1 74 74 ILE CG2 C 13 17.381 0.3 . 1 . . . . 74 I CG2 . 16770 1 880 . 1 1 74 74 ILE N N 15 120.977 0.3 . 1 . . . . 74 I N . 16770 1 881 . 1 1 75 75 ASP H H 1 8.274 0.02 . 1 . . . . 75 D HN . 16770 1 882 . 1 1 75 75 ASP HA H 1 4.47 0.02 . 1 . . . . 75 D HA . 16770 1 883 . 1 1 75 75 ASP HB2 H 1 2.522 0.02 . 2 . . . . 75 D HB2 . 16770 1 884 . 1 1 75 75 ASP HB3 H 1 2.658 0.02 . 2 . . . . 75 D HB3 . 16770 1 885 . 1 1 75 75 ASP C C 13 176.194 0.3 . 1 . . . . 75 D C . 16770 1 886 . 1 1 75 75 ASP CA C 13 54.511 0.3 . 1 . . . . 75 D CA . 16770 1 887 . 1 1 75 75 ASP CB C 13 40.859 0.3 . 1 . . . . 75 D CB . 16770 1 888 . 1 1 75 75 ASP N N 15 123.802 0.3 . 1 . . . . 75 D N . 16770 1 889 . 1 1 76 76 ALA H H 1 8.133 0.02 . 1 . . . . 76 A HN . 16770 1 890 . 1 1 76 76 ALA HA H 1 4.167 0.02 . 1 . . . . 76 A HA . 16770 1 891 . 1 1 76 76 ALA HB1 H 1 1.285 0.02 . 1 . . . . 76 A QB . 16770 1 892 . 1 1 76 76 ALA HB2 H 1 1.285 0.02 . 1 . . . . 76 A QB . 16770 1 893 . 1 1 76 76 ALA HB3 H 1 1.285 0.02 . 1 . . . . 76 A QB . 16770 1 894 . 1 1 76 76 ALA C C 13 177.645 0.3 . 1 . . . . 76 A C . 16770 1 895 . 1 1 76 76 ALA CA C 13 52.788 0.3 . 1 . . . . 76 A CA . 16770 1 896 . 1 1 76 76 ALA CB C 13 18.946 0.3 . 1 . . . . 76 A CB . 16770 1 897 . 1 1 76 76 ALA N N 15 124.65 0.3 . 1 . . . . 76 A N . 16770 1 898 . 1 1 77 77 ALA H H 1 8.18 0.02 . 1 . . . . 77 A HN . 16770 1 899 . 1 1 77 77 ALA HA H 1 4.122 0.02 . 1 . . . . 77 A HA . 16770 1 900 . 1 1 77 77 ALA HB1 H 1 1.301 0.02 . 1 . . . . 77 A QB . 16770 1 901 . 1 1 77 77 ALA HB2 H 1 1.301 0.02 . 1 . . . . 77 A QB . 16770 1 902 . 1 1 77 77 ALA HB3 H 1 1.301 0.02 . 1 . . . . 77 A QB . 16770 1 903 . 1 1 77 77 ALA C C 13 177.955 0.3 . 1 . . . . 77 A C . 16770 1 904 . 1 1 77 77 ALA CA C 13 52.792 0.3 . 1 . . . . 77 A CA . 16770 1 905 . 1 1 77 77 ALA CB C 13 18.844 0.3 . 1 . . . . 77 A CB . 16770 1 906 . 1 1 77 77 ALA N N 15 122.113 0.3 . 1 . . . . 77 A N . 16770 1 907 . 1 1 78 78 ILE H H 1 7.918 0.02 . 1 . . . . 78 I HN . 16770 1 908 . 1 1 78 78 ILE HA H 1 3.981 0.02 . 1 . . . . 78 I HA . 16770 1 909 . 1 1 78 78 ILE HB H 1 1.796 0.02 . 1 . . . . 78 I HB . 16770 1 910 . 1 1 78 78 ILE HD11 H 1 0.785 0.02 . 1 . . . . 78 I QD1 . 16770 1 911 . 1 1 78 78 ILE HD12 H 1 0.785 0.02 . 1 . . . . 78 I QD1 . 16770 1 912 . 1 1 78 78 ILE HD13 H 1 0.785 0.02 . 1 . . . . 78 I QD1 . 16770 1 913 . 1 1 78 78 ILE HG12 H 1 1.108 0.02 . 2 . . . . 78 I HG12 . 16770 1 914 . 1 1 78 78 ILE HG13 H 1 1.428 0.02 . 2 . . . . 78 I HG13 . 16770 1 915 . 1 1 78 78 ILE HG21 H 1 0.789 0.02 . 1 . . . . 78 I QG2 . 16770 1 916 . 1 1 78 78 ILE HG22 H 1 0.789 0.02 . 1 . . . . 78 I QG2 . 16770 1 917 . 1 1 78 78 ILE HG23 H 1 0.789 0.02 . 1 . . . . 78 I QG2 . 16770 1 918 . 1 1 78 78 ILE C C 13 176.482 0.3 . 1 . . . . 78 I C . 16770 1 919 . 1 1 78 78 ILE CA C 13 61.292 0.3 . 1 . . . . 78 I CA . 16770 1 920 . 1 1 78 78 ILE CB C 13 38.326 0.3 . 1 . . . . 78 I CB . 16770 1 921 . 1 1 78 78 ILE CD1 C 13 12.68 0.3 . 1 . . . . 78 I CD1 . 16770 1 922 . 1 1 78 78 ILE CG1 C 13 27.365 0.3 . 1 . . . . 78 I CG1 . 16770 1 923 . 1 1 78 78 ILE CG2 C 13 17.251 0.3 . 1 . . . . 78 I CG2 . 16770 1 924 . 1 1 78 78 ILE N N 15 119.694 0.3 . 1 . . . . 78 I N . 16770 1 925 . 1 1 79 79 ILE H H 1 8.096 0.02 . 1 . . . . 79 I HN . 16770 1 926 . 1 1 79 79 ILE HA H 1 3.977 0.02 . 1 . . . . 79 I HA . 16770 1 927 . 1 1 79 79 ILE HB H 1 1.758 0.02 . 1 . . . . 79 I HB . 16770 1 928 . 1 1 79 79 ILE HD11 H 1 0.756 0.02 . 1 . . . . 79 I QD1 . 16770 1 929 . 1 1 79 79 ILE HD12 H 1 0.756 0.02 . 1 . . . . 79 I QD1 . 16770 1 930 . 1 1 79 79 ILE HD13 H 1 0.756 0.02 . 1 . . . . 79 I QD1 . 16770 1 931 . 1 1 79 79 ILE HG12 H 1 1.115 0.02 . 2 . . . . 79 I HG12 . 16770 1 932 . 1 1 79 79 ILE HG13 H 1 1.415 0.02 . 2 . . . . 79 I HG13 . 16770 1 933 . 1 1 79 79 ILE HG21 H 1 0.786 0.02 . 1 . . . . 79 I QG2 . 16770 1 934 . 1 1 79 79 ILE HG22 H 1 0.786 0.02 . 1 . . . . 79 I QG2 . 16770 1 935 . 1 1 79 79 ILE HG23 H 1 0.786 0.02 . 1 . . . . 79 I QG2 . 16770 1 936 . 1 1 79 79 ILE C C 13 176.205 0.3 . 1 . . . . 79 I C . 16770 1 937 . 1 1 79 79 ILE CA C 13 61.14 0.3 . 1 . . . . 79 I CA . 16770 1 938 . 1 1 79 79 ILE CB C 13 38.145 0.3 . 1 . . . . 79 I CB . 16770 1 939 . 1 1 79 79 ILE CD1 C 13 12.523 0.3 . 1 . . . . 79 I CD1 . 16770 1 940 . 1 1 79 79 ILE CG1 C 13 27.384 0.3 . 1 . . . . 79 I CG1 . 16770 1 941 . 1 1 79 79 ILE CG2 C 13 17.331 0.3 . 1 . . . . 79 I CG2 . 16770 1 942 . 1 1 79 79 ILE N N 15 125.127 0.3 . 1 . . . . 79 I N . 16770 1 943 . 1 1 80 80 GLN H H 1 8.372 0.02 . 1 . . . . 80 Q HN . 16770 1 944 . 1 1 80 80 GLN HA H 1 4.156 0.02 . 1 . . . . 80 Q HA . 16770 1 945 . 1 1 80 80 GLN HB2 H 1 1.806 0.02 . 2 . . . . 80 Q HB2 . 16770 1 946 . 1 1 80 80 GLN HB3 H 1 1.854 0.02 . 2 . . . . 80 Q HB3 . 16770 1 947 . 1 1 80 80 GLN HE21 H 1 6.871 0.02 . 2 . . . . 80 Q HE21 . 16770 1 948 . 1 1 80 80 GLN HE22 H 1 7.509 0.02 . 2 . . . . 80 Q HE22 . 16770 1 949 . 1 1 80 80 GLN HG2 H 1 2.182 0.02 . 2 . . . . 80 Q QG . 16770 1 950 . 1 1 80 80 GLN HG3 H 1 2.182 0.02 . 2 . . . . 80 Q QG . 16770 1 951 . 1 1 80 80 GLN C C 13 175.186 0.3 . 1 . . . . 80 Q C . 16770 1 952 . 1 1 80 80 GLN CA C 13 55.627 0.3 . 1 . . . . 80 Q CA . 16770 1 953 . 1 1 80 80 GLN CB C 13 29.253 0.3 . 1 . . . . 80 Q CB . 16770 1 954 . 1 1 80 80 GLN CG C 13 33.501 0.3 . 1 . . . . 80 Q CG . 16770 1 955 . 1 1 80 80 GLN N N 15 124.295 0.3 . 1 . . . . 80 Q N . 16770 1 956 . 1 1 80 80 GLN NE2 N 15 112.777 0.3 . 1 . . . . 80 Q NE2 . 16770 1 957 . 1 1 81 81 ASN H H 1 8.293 0.02 . 1 . . . . 81 N HN . 16770 1 958 . 1 1 81 81 ASN HA H 1 4.571 0.02 . 1 . . . . 81 N HA . 16770 1 959 . 1 1 81 81 ASN HB2 H 1 2.574 0.02 . 2 . . . . 81 N HB2 . 16770 1 960 . 1 1 81 81 ASN HB3 H 1 2.631 0.02 . 2 . . . . 81 N HB3 . 16770 1 961 . 1 1 81 81 ASN HD21 H 1 6.866 0.02 . 2 . . . . 81 N HD21 . 16770 1 962 . 1 1 81 81 ASN HD22 H 1 7.531 0.02 . 2 . . . . 81 N HD22 . 16770 1 963 . 1 1 81 81 ASN C C 13 174.488 0.3 . 1 . . . . 81 N C . 16770 1 964 . 1 1 81 81 ASN CA C 13 52.995 0.3 . 1 . . . . 81 N CA . 16770 1 965 . 1 1 81 81 ASN CB C 13 38.858 0.3 . 1 . . . . 81 N CB . 16770 1 966 . 1 1 81 81 ASN N N 15 119.759 0.3 . 1 . . . . 81 N N . 16770 1 967 . 1 1 81 81 ASN ND2 N 15 112.978 0.3 . 1 . . . . 81 N ND2 . 16770 1 968 . 1 1 82 82 PHE H H 1 8.157 0.02 . 1 . . . . 82 F HN . 16770 1 969 . 1 1 82 82 PHE HA H 1 4.544 0.02 . 1 . . . . 82 F HA . 16770 1 970 . 1 1 82 82 PHE HB2 H 1 2.937 0.02 . 2 . . . . 82 F HB2 . 16770 1 971 . 1 1 82 82 PHE HB3 H 1 3.102 0.02 . 2 . . . . 82 F HB3 . 16770 1 972 . 1 1 82 82 PHE HD1 H 1 7.128 0.02 . 3 . . . . 82 F QD . 16770 1 973 . 1 1 82 82 PHE HD2 H 1 7.128 0.02 . 3 . . . . 82 F QD . 16770 1 974 . 1 1 82 82 PHE C C 13 174.587 0.3 . 1 . . . . 82 F C . 16770 1 975 . 1 1 82 82 PHE CA C 13 57.685 0.3 . 1 . . . . 82 F CA . 16770 1 976 . 1 1 82 82 PHE CB C 13 39.289 0.3 . 1 . . . . 82 F CB . 16770 1 977 . 1 1 82 82 PHE N N 15 120.717 0.3 . 1 . . . . 82 F N . 16770 1 978 . 1 1 83 83 ARG H H 1 7.779 0.02 . 1 . . . . 83 R HN . 16770 1 979 . 1 1 83 83 ARG HA H 1 4.054 0.02 . 1 . . . . 83 R HA . 16770 1 980 . 1 1 83 83 ARG HB2 H 1 1.61 0.02 . 2 . . . . 83 R HB2 . 16770 1 981 . 1 1 83 83 ARG HB3 H 1 1.737 0.02 . 2 . . . . 83 R HB3 . 16770 1 982 . 1 1 83 83 ARG HD2 H 1 3.079 0.02 . 2 . . . . 83 R QD . 16770 1 983 . 1 1 83 83 ARG HD3 H 1 3.079 0.02 . 2 . . . . 83 R QD . 16770 1 984 . 1 1 83 83 ARG HE H 1 7.139 0.02 . 1 . . . . 83 R HE . 16770 1 985 . 1 1 83 83 ARG HG2 H 1 1.452 0.02 . 2 . . . . 83 R QG . 16770 1 986 . 1 1 83 83 ARG HG3 H 1 1.452 0.02 . 2 . . . . 83 R QG . 16770 1 987 . 1 1 83 83 ARG CA C 13 57.278 0.3 . 1 . . . . 83 R CA . 16770 1 988 . 1 1 83 83 ARG CB C 13 31.45 0.3 . 1 . . . . 83 R CB . 16770 1 989 . 1 1 83 83 ARG CD C 13 43.279 0.3 . 1 . . . . 83 R CD . 16770 1 990 . 1 1 83 83 ARG CG C 13 26.96 0.3 . 1 . . . . 83 R CG . 16770 1 991 . 1 1 83 83 ARG N N 15 127.261 0.3 . 1 . . . . 83 R N . 16770 1 992 . 1 1 83 83 ARG NE N 15 84.951 0.3 . 1 . . . . 83 R NE . 16770 1 stop_ save_