data_18276 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18276 _Entry.Title ; 1H, 13C and 15N chemical shifts for Salmonella Typhimurium PrgI Type three secretion system needle subunit ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-02-18 _Entry.Accession_date 2012-02-18 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Antoine Loquet . . . 18276 2 Guohua Lv . . . 18276 3 Karin Giller . . . 18276 4 Stefan Becker . . . 18276 5 Adam Lange . . . 18276 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18276 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 380 18276 '15N chemical shifts' 85 18276 '1H chemical shifts' 74 18276 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-06-19 2012-02-18 update author 'update chemical shifts' 18276 1 . . 2012-03-23 2012-02-18 original author 'original release' 18276 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18276 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21401039 _Citation.Full_citation . _Citation.Title '13C spin dilution for simplified and complete solid-state NMR resonance assignment of insoluble biological assemblies' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 133 _Citation.Journal_issue 13 _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 4722 _Citation.Page_last 4725 _Citation.Year 2011 _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 Antoine Loquet . . . 18276 1 2 Guohua Lv . . . 18276 1 3 Karin Giller . . . 18276 1 4 Stefan Becker . . . 18276 1 5 Adam Lange . . . 18276 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID filament 18276 1 needle 18276 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18276 _Assembly.ID 1 _Assembly.Name 'PrgI needle' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 needle' 1 $PrgI A . yes native no no . . . 18276 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PrgI _Entity.Sf_category entity _Entity.Sf_framecode PrgI _Entity.Entry_ID 18276 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MATPWSGYLDDVSAKFDTGV DNLQTQVTEALDKLAAKPSD PALLAAYQSKLSEYNLYRNA QSNTVKVFKDIDAAIIQNFR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 80 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 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 16770 . PrgI . . . . . 100.00 83 97.50 97.50 2.71e-48 . . . . 18276 1 2 no PDB 2KV7 . "Nmr Solution Structure Of A Soluble Prgi Mutant From Salmone Typhimurium" . . . . . 100.00 83 97.50 97.50 2.71e-48 . . . . 18276 1 3 no PDB 2LPZ . "Atomic Model Of The Type-Iii Secretion System Needle" . . . . . 100.00 80 100.00 100.00 1.43e-49 . . . . 18276 1 4 no PDB 2MEX . "Structure Of The Tetrameric Building Block Of The Salmonella Typhimurium Prgi Type Three Secretion System Needle" . . . . . 100.00 80 100.00 100.00 1.43e-49 . . . . 18276 1 5 no PDB 2X9C . "Crystal Structure Of A Soluble Prgi Mutant From Salmonella Typhimurium" . . . . . 100.00 83 97.50 97.50 2.71e-48 . . . . 18276 1 6 no PDB 3ZQB . "Prgi-Sipd From Salmonella Typhimurium" . . . . . 100.00 305 100.00 100.00 1.79e-47 . . . . 18276 1 7 no PDB 3ZQE . "Prgi-Sipd From Salmonella Typhimurium In Complex With Deoxycholate" . . . . . 100.00 305 100.00 100.00 1.79e-47 . . . . 18276 1 8 no DBJ BAJ37865 . "pathogenicity 1 island effector protein [Salmonella enterica subsp. enterica serovar Typhimurium str. T000240]" . . . . . 100.00 80 100.00 100.00 1.43e-49 . . . . 18276 1 9 no DBJ BAP08778 . "pathogenicity 1 island effector protein [Salmonella enterica subsp. enterica serovar Typhimurium str. L-3553]" . . . . . 100.00 80 100.00 100.00 1.43e-49 . . . . 18276 1 10 no EMBL CAR34293 . "pathogenicity 1 island effector protein [Salmonella enterica subsp. enterica serovar Enteritidis str. P125109]" . . . . . 100.00 80 100.00 100.00 1.43e-49 . . . . 18276 1 11 no EMBL CAR38585 . "pathogenicity 1 island effector protein [Salmonella enterica subsp. enterica serovar Gallinarum str. 287/91]" . . . . . 100.00 80 100.00 100.00 1.43e-49 . . . . 18276 1 12 no EMBL CBG25842 . "pathogenicity 1 island effector protein [Salmonella enterica subsp. enterica serovar Typhimurium str. D23580]" . . . . . 100.00 80 100.00 100.00 1.43e-49 . . . . 18276 1 13 no EMBL CBW18951 . "type III secretion system apparatus [Salmonella enterica subsp. enterica serovar Typhimurium str. SL1344]" . . . . . 100.00 80 100.00 100.00 1.43e-49 . . . . 18276 1 14 no EMBL CBY97043 . "Protein prgI [Salmonella enterica subsp. enterica serovar Weltevreden str. 2007-60-3289-1]" . . . . . 100.00 80 97.50 98.75 3.23e-48 . . . . 18276 1 15 no GB AAB60189 . "PrgI protein [Salmonella enterica subsp. enterica serovar Typhimurium]" . . . . . 100.00 80 100.00 100.00 1.43e-49 . . . . 18276 1 16 no GB AAL21753 . "cytoplasmic cell invasion protein [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" . . . . . 100.00 80 100.00 100.00 1.43e-49 . . . . 18276 1 17 no GB AAX49613 . "PrgI [Salmonella enterica subsp. enterica serovar Gallinarum]" . . . . . 100.00 80 100.00 100.00 1.43e-49 . . . . 18276 1 18 no GB AAX66711 . "cell invasion protein; cytoplasmic [Salmonella enterica subsp. enterica serovar Choleraesuis str. SC-B67]" . . . . . 100.00 80 100.00 100.00 1.43e-49 . . . . 18276 1 19 no GB ABX68915 . "hypothetical protein SPAB_03574 [Salmonella enterica subsp. enterica serovar Paratyphi B str. SPB7]" . . . . . 100.00 80 97.50 98.75 3.23e-48 . . . . 18276 1 20 no REF NP_461794 . "secretion system protein PrgI [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" . . . . . 100.00 80 100.00 100.00 1.43e-49 . . . . 18276 1 21 no REF WP_000235228 . "protein PrgI [Salmonella enterica]" . . . . . 100.00 80 100.00 100.00 1.43e-49 . . . . 18276 1 22 no REF WP_001143113 . "type III secretion system needle complex protein PrgI [Salmonella enterica]" . . . . . 100.00 80 97.50 98.75 3.23e-48 . . . . 18276 1 23 no REF WP_001527993 . "protein PrgI [Salmonella enterica]" . . . . . 100.00 80 98.75 100.00 4.60e-49 . . . . 18276 1 24 no REF WP_023259990 . "protein PrgI [Salmonella enterica]" . . . . . 100.00 80 98.75 100.00 7.67e-49 . . . . 18276 1 25 no SP P41784 . "RecName: Full=Protein PrgI" . . . . . 100.00 80 100.00 100.00 1.43e-49 . . . . 18276 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 18276 1 2 . ALA . 18276 1 3 . THR . 18276 1 4 . PRO . 18276 1 5 . TRP . 18276 1 6 . SER . 18276 1 7 . GLY . 18276 1 8 . TYR . 18276 1 9 . LEU . 18276 1 10 . ASP . 18276 1 11 . ASP . 18276 1 12 . VAL . 18276 1 13 . SER . 18276 1 14 . ALA . 18276 1 15 . LYS . 18276 1 16 . PHE . 18276 1 17 . ASP . 18276 1 18 . THR . 18276 1 19 . GLY . 18276 1 20 . VAL . 18276 1 21 . ASP . 18276 1 22 . ASN . 18276 1 23 . LEU . 18276 1 24 . GLN . 18276 1 25 . THR . 18276 1 26 . GLN . 18276 1 27 . VAL . 18276 1 28 . THR . 18276 1 29 . GLU . 18276 1 30 . ALA . 18276 1 31 . LEU . 18276 1 32 . ASP . 18276 1 33 . LYS . 18276 1 34 . LEU . 18276 1 35 . ALA . 18276 1 36 . ALA . 18276 1 37 . LYS . 18276 1 38 . PRO . 18276 1 39 . SER . 18276 1 40 . ASP . 18276 1 41 . PRO . 18276 1 42 . ALA . 18276 1 43 . LEU . 18276 1 44 . LEU . 18276 1 45 . ALA . 18276 1 46 . ALA . 18276 1 47 . TYR . 18276 1 48 . GLN . 18276 1 49 . SER . 18276 1 50 . LYS . 18276 1 51 . LEU . 18276 1 52 . SER . 18276 1 53 . GLU . 18276 1 54 . TYR . 18276 1 55 . ASN . 18276 1 56 . LEU . 18276 1 57 . TYR . 18276 1 58 . ARG . 18276 1 59 . ASN . 18276 1 60 . ALA . 18276 1 61 . GLN . 18276 1 62 . SER . 18276 1 63 . ASN . 18276 1 64 . THR . 18276 1 65 . VAL . 18276 1 66 . LYS . 18276 1 67 . VAL . 18276 1 68 . PHE . 18276 1 69 . LYS . 18276 1 70 . ASP . 18276 1 71 . ILE . 18276 1 72 . ASP . 18276 1 73 . ALA . 18276 1 74 . ALA . 18276 1 75 . ILE . 18276 1 76 . ILE . 18276 1 77 . GLN . 18276 1 78 . ASN . 18276 1 79 . PHE . 18276 1 80 . ARG . 18276 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 18276 1 . ALA 2 2 18276 1 . THR 3 3 18276 1 . PRO 4 4 18276 1 . TRP 5 5 18276 1 . SER 6 6 18276 1 . GLY 7 7 18276 1 . TYR 8 8 18276 1 . LEU 9 9 18276 1 . ASP 10 10 18276 1 . ASP 11 11 18276 1 . VAL 12 12 18276 1 . SER 13 13 18276 1 . ALA 14 14 18276 1 . LYS 15 15 18276 1 . PHE 16 16 18276 1 . ASP 17 17 18276 1 . THR 18 18 18276 1 . GLY 19 19 18276 1 . VAL 20 20 18276 1 . ASP 21 21 18276 1 . ASN 22 22 18276 1 . LEU 23 23 18276 1 . GLN 24 24 18276 1 . THR 25 25 18276 1 . GLN 26 26 18276 1 . VAL 27 27 18276 1 . THR 28 28 18276 1 . GLU 29 29 18276 1 . ALA 30 30 18276 1 . LEU 31 31 18276 1 . ASP 32 32 18276 1 . LYS 33 33 18276 1 . LEU 34 34 18276 1 . ALA 35 35 18276 1 . ALA 36 36 18276 1 . LYS 37 37 18276 1 . PRO 38 38 18276 1 . SER 39 39 18276 1 . ASP 40 40 18276 1 . PRO 41 41 18276 1 . ALA 42 42 18276 1 . LEU 43 43 18276 1 . LEU 44 44 18276 1 . ALA 45 45 18276 1 . ALA 46 46 18276 1 . TYR 47 47 18276 1 . GLN 48 48 18276 1 . SER 49 49 18276 1 . LYS 50 50 18276 1 . LEU 51 51 18276 1 . SER 52 52 18276 1 . GLU 53 53 18276 1 . TYR 54 54 18276 1 . ASN 55 55 18276 1 . LEU 56 56 18276 1 . TYR 57 57 18276 1 . ARG 58 58 18276 1 . ASN 59 59 18276 1 . ALA 60 60 18276 1 . GLN 61 61 18276 1 . SER 62 62 18276 1 . ASN 63 63 18276 1 . THR 64 64 18276 1 . VAL 65 65 18276 1 . LYS 66 66 18276 1 . VAL 67 67 18276 1 . PHE 68 68 18276 1 . LYS 69 69 18276 1 . ASP 70 70 18276 1 . ILE 71 71 18276 1 . ASP 72 72 18276 1 . ALA 73 73 18276 1 . ALA 74 74 18276 1 . ILE 75 75 18276 1 . ILE 76 76 18276 1 . GLN 77 77 18276 1 . ASN 78 78 18276 1 . PHE 79 79 18276 1 . ARG 80 80 18276 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 18276 _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 $PrgI . 28901 organism . 'Salmonella typhimurium' 'Salmonella enterica' . . Bacteria . Salmonella 'Salmonella enterica' 'Salmonella typhimurium' . . . . . . . . . . . . . . . . . . . . 18276 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 18276 _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 $PrgI . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . 'BL21 (DE3)' . . . . . . 18276 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18276 _Sample.ID 1 _Sample.Type 'fibrous protein' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system wet _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 $PrgI . . 10 . . mg . . . . 18276 1 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 18276 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.5 . pH 18276 1 pressure 1 . atm 18276 1 temperature 278 . K 18276 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18276 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18276 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18276 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18276 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 18276 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 850 . . . 18276 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 18276 _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 '13C-13C (PDSD)' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18276 1 2 '15N-13C (Specific-CP)' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18276 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18276 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $SPARKY _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18276 _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 internal indirect 0.251449530 . . . . . . . . . 18276 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . . . . . 18276 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 18276 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '13C-13C (PDSD)' . . . 18276 1 2 '15N-13C (Specific-CP)' . . . 18276 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 MET CA C 13 55.05 . . . . . . . 1 MET CA . 18276 1 2 . 1 1 1 1 MET CB C 13 32.97 . . . . . . . 1 MET CB . 18276 1 3 . 1 1 1 1 MET CG C 13 31.76 . . . . . . . 1 MET CG . 18276 1 4 . 1 1 1 1 MET CE C 13 16.87 . . . . . . . 1 MET CE . 18276 1 5 . 1 1 2 2 ALA C C 13 177.62 . . . . . . . 2 ALA C . 18276 1 6 . 1 1 2 2 ALA CA C 13 52.42 . . . . . . . 2 ALA CA . 18276 1 7 . 1 1 2 2 ALA CB C 13 19.22 . . . . . . . 2 ALA CB . 18276 1 8 . 1 1 2 2 ALA N N 15 125.93 . . . . . . . 2 ALA N . 18276 1 9 . 1 1 3 3 THR C C 13 172.56 . . . . . . . 3 THR C . 18276 1 10 . 1 1 3 3 THR CA C 13 59.58 . . . . . . . 3 THR CA . 18276 1 11 . 1 1 3 3 THR CB C 13 69.61 . . . . . . . 3 THR CB . 18276 1 12 . 1 1 3 3 THR CG2 C 13 21.49 . . . . . . . 3 THR CG2 . 18276 1 13 . 1 1 3 3 THR N N 15 124.28 . . . . . . . 3 THR N . 18276 1 14 . 1 1 4 4 PRO C C 13 176.64 . . . . . . . 4 PRO C . 18276 1 15 . 1 1 4 4 PRO CA C 13 62.55 . . . . . . . 4 PRO CA . 18276 1 16 . 1 1 4 4 PRO CB C 13 32.13 . . . . . . . 4 PRO CB . 18276 1 17 . 1 1 4 4 PRO CG C 13 27.42 . . . . . . . 4 PRO CG . 18276 1 18 . 1 1 4 4 PRO CD C 13 50.91 . . . . . . . 4 PRO CD . 18276 1 19 . 1 1 4 4 PRO N N 15 139.60 . . . . . . . 4 PRO N . 18276 1 20 . 1 1 5 5 TRP H H 1 9.13 . . . . . . . 5 TRP H . 18276 1 21 . 1 1 5 5 TRP C C 13 175.87 . . . . . . . 5 TRP C . 18276 1 22 . 1 1 5 5 TRP CA C 13 61.29 . . . . . . . 5 TRP CA . 18276 1 23 . 1 1 5 5 TRP CB C 13 29.68 . . . . . . . 5 TRP CB . 18276 1 24 . 1 1 5 5 TRP CG C 13 112.17 . . . . . . . 5 TRP CG . 18276 1 25 . 1 1 5 5 TRP CD1 C 13 126.29 . . . . . . . 5 TRP CD1 . 18276 1 26 . 1 1 5 5 TRP CD2 C 13 130.93 . . . . . . . 5 TRP CD2 . 18276 1 27 . 1 1 5 5 TRP CE2 C 13 138.336 . . . . . . . 5 TRP CE2 . 18276 1 28 . 1 1 5 5 TRP CE3 C 13 119.89 . . . . . . . 5 TRP CE3 . 18276 1 29 . 1 1 5 5 TRP CZ3 C 13 122.912 . . . . . . . 5 TRP CZ3 . 18276 1 30 . 1 1 5 5 TRP N N 15 126.84 . . . . . . . 5 TRP N . 18276 1 31 . 1 1 6 6 SER H H 1 6.99 . . . . . . . 6 SER H . 18276 1 32 . 1 1 6 6 SER C C 13 173.29 . . . . . . . 6 SER C . 18276 1 33 . 1 1 6 6 SER CA C 13 56.76 . . . . . . . 6 SER CA . 18276 1 34 . 1 1 6 6 SER CB C 13 65.94 . . . . . . . 6 SER CB . 18276 1 35 . 1 1 6 6 SER N N 15 120.63 . . . . . . . 6 SER N . 18276 1 36 . 1 1 7 7 GLY H H 1 9.1 . . . . . . . 7 GLY H . 18276 1 37 . 1 1 7 7 GLY C C 13 173.39 . . . . . . . 7 GLY C . 18276 1 38 . 1 1 7 7 GLY CA C 13 44.36 . . . . . . . 7 GLY CA . 18276 1 39 . 1 1 7 7 GLY N N 15 116.23 . . . . . . . 7 GLY N . 18276 1 40 . 1 1 8 8 TYR H H 1 8.08 . . . . . . . 8 TYR H . 18276 1 41 . 1 1 8 8 TYR C C 13 178.83 . . . . . . . 8 TYR C . 18276 1 42 . 1 1 8 8 TYR CA C 13 61.53 . . . . . . . 8 TYR CA . 18276 1 43 . 1 1 8 8 TYR CB C 13 40.39 . . . . . . . 8 TYR CB . 18276 1 44 . 1 1 8 8 TYR CG C 13 130.01 . . . . . . . 8 TYR CG . 18276 1 45 . 1 1 8 8 TYR CD1 C 13 132.81 . . . . . . . 8 TYR CD1 . 18276 1 46 . 1 1 8 8 TYR CD2 C 13 132.81 . . . . . . . 8 TYR CD2 . 18276 1 47 . 1 1 8 8 TYR CE1 C 13 118.22 . . . . . . . 8 TYR CE1 . 18276 1 48 . 1 1 8 8 TYR CE2 C 13 118.22 . . . . . . . 8 TYR CE2 . 18276 1 49 . 1 1 8 8 TYR CZ C 13 157.53 . . . . . . . 8 TYR CZ . 18276 1 50 . 1 1 8 8 TYR N N 15 118.66 . . . . . . . 8 TYR N . 18276 1 51 . 1 1 9 9 LEU H H 1 9.29 . . . . . . . 9 LEU H . 18276 1 52 . 1 1 9 9 LEU C C 13 179.47 . . . . . . . 9 LEU C . 18276 1 53 . 1 1 9 9 LEU CA C 13 57.13 . . . . . . . 9 LEU CA . 18276 1 54 . 1 1 9 9 LEU CB C 13 39.65 . . . . . . . 9 LEU CB . 18276 1 55 . 1 1 9 9 LEU CG C 13 26.91 . . . . . . . 9 LEU CG . 18276 1 56 . 1 1 9 9 LEU CD1 C 13 27.90 . . . . . . . 9 LEU CD1 . 18276 1 57 . 1 1 9 9 LEU CD2 C 13 22.98 . . . . . . . 9 LEU CD2 . 18276 1 58 . 1 1 9 9 LEU N N 15 118.70 . . . . . . . 9 LEU N . 18276 1 59 . 1 1 10 10 ASP H H 1 9.1 . . . . . . . 10 ASP H . 18276 1 60 . 1 1 10 10 ASP C C 13 180.25 . . . . . . . 10 ASP C . 18276 1 61 . 1 1 10 10 ASP CA C 13 56.90 . . . . . . . 10 ASP CA . 18276 1 62 . 1 1 10 10 ASP CB C 13 41.19 . . . . . . . 10 ASP CB . 18276 1 63 . 1 1 10 10 ASP CG C 13 179.39 . . . . . . . 10 ASP CG . 18276 1 64 . 1 1 10 10 ASP N N 15 120.70 . . . . . . . 10 ASP N . 18276 1 65 . 1 1 11 11 ASP H H 1 8.2 . . . . . . . 11 ASP H . 18276 1 66 . 1 1 11 11 ASP C C 13 179.32 . . . . . . . 11 ASP C . 18276 1 67 . 1 1 11 11 ASP CA C 13 56.98 . . . . . . . 11 ASP CA . 18276 1 68 . 1 1 11 11 ASP CB C 13 39.26 . . . . . . . 11 ASP CB . 18276 1 69 . 1 1 11 11 ASP CG C 13 180.24 . . . . . . . 11 ASP CG . 18276 1 70 . 1 1 11 11 ASP N N 15 121.07 . . . . . . . 11 ASP N . 18276 1 71 . 1 1 12 12 VAL H H 1 8.15 . . . . . . . 12 VAL H . 18276 1 72 . 1 1 12 12 VAL C C 13 177.69 . . . . . . . 12 VAL C . 18276 1 73 . 1 1 12 12 VAL CA C 13 67.01 . . . . . . . 12 VAL CA . 18276 1 74 . 1 1 12 12 VAL CB C 13 31.61 . . . . . . . 12 VAL CB . 18276 1 75 . 1 1 12 12 VAL CG1 C 13 22.09 . . . . . . . 12 VAL CG1 . 18276 1 76 . 1 1 12 12 VAL CG2 C 13 22.74 . . . . . . . 12 VAL CG2 . 18276 1 77 . 1 1 12 12 VAL N N 15 124.14 . . . . . . . 12 VAL N . 18276 1 78 . 1 1 13 13 SER H H 1 8.96 . . . . . . . 13 SER H . 18276 1 79 . 1 1 13 13 SER C C 13 179.97 . . . . . . . 13 SER C . 18276 1 80 . 1 1 13 13 SER CA C 13 62.58 . . . . . . . 13 SER CA . 18276 1 81 . 1 1 13 13 SER CB C 13 63.34 . . . . . . . 13 SER CB . 18276 1 82 . 1 1 13 13 SER N N 15 112.90 . . . . . . . 13 SER N . 18276 1 83 . 1 1 14 14 ALA H H 1 8.82 . . . . . . . 14 ALA H . 18276 1 84 . 1 1 14 14 ALA C C 13 179.53 . . . . . . . 14 ALA C . 18276 1 85 . 1 1 14 14 ALA CA C 13 54.25 . . . . . . . 14 ALA CA . 18276 1 86 . 1 1 14 14 ALA CB C 13 18.28 . . . . . . . 14 ALA CB . 18276 1 87 . 1 1 14 14 ALA N N 15 120.83 . . . . . . . 14 ALA N . 18276 1 88 . 1 1 15 15 LYS H H 1 8.07 . . . . . . . 15 LYS H . 18276 1 89 . 1 1 15 15 LYS C C 13 181.00 . . . . . . . 15 LYS C . 18276 1 90 . 1 1 15 15 LYS CA C 13 59.33 . . . . . . . 15 LYS CA . 18276 1 91 . 1 1 15 15 LYS CB C 13 31.12 . . . . . . . 15 LYS CB . 18276 1 92 . 1 1 15 15 LYS CG C 13 25.33 . . . . . . . 15 LYS CG . 18276 1 93 . 1 1 15 15 LYS CD C 13 28.62 . . . . . . . 15 LYS CD . 18276 1 94 . 1 1 15 15 LYS CE C 13 41.69 . . . . . . . 15 LYS CE . 18276 1 95 . 1 1 15 15 LYS N N 15 120.79 . . . . . . . 15 LYS N . 18276 1 96 . 1 1 15 15 LYS NZ N 15 32.66 . . . . . . . 15 LYS NZ . 18276 1 97 . 1 1 16 16 PHE H H 1 7.49 . . . . . . . 16 PHE H . 18276 1 98 . 1 1 16 16 PHE C C 13 176.13 . . . . . . . 16 PHE C . 18276 1 99 . 1 1 16 16 PHE CA C 13 62.41 . . . . . . . 16 PHE CA . 18276 1 100 . 1 1 16 16 PHE CB C 13 39.30 . . . . . . . 16 PHE CB . 18276 1 101 . 1 1 16 16 PHE CG C 13 139.51 . . . . . . . 16 PHE CG . 18276 1 102 . 1 1 16 16 PHE CD1 C 13 132.76 . . . . . . . 16 PHE CD1 . 18276 1 103 . 1 1 16 16 PHE CD2 C 13 132.76 . . . . . . . 16 PHE CD2 . 18276 1 104 . 1 1 16 16 PHE CE1 C 13 130.82 . . . . . . . 16 PHE CE1 . 18276 1 105 . 1 1 16 16 PHE CE2 C 13 130.82 . . . . . . . 16 PHE CE2 . 18276 1 106 . 1 1 16 16 PHE N N 15 115.95 . . . . . . . 16 PHE N . 18276 1 107 . 1 1 17 17 ASP H H 1 7.28 . . . . . . . 17 ASP H . 18276 1 108 . 1 1 17 17 ASP C C 13 178.39 . . . . . . . 17 ASP C . 18276 1 109 . 1 1 17 17 ASP CA C 13 57.67 . . . . . . . 17 ASP CA . 18276 1 110 . 1 1 17 17 ASP CB C 13 40.01 . . . . . . . 17 ASP CB . 18276 1 111 . 1 1 17 17 ASP CG C 13 179.87 . . . . . . . 17 ASP CG . 18276 1 112 . 1 1 17 17 ASP N N 15 116.83 . . . . . . . 17 ASP N . 18276 1 113 . 1 1 18 18 THR H H 1 8.94 . . . . . . . 18 THR H . 18276 1 114 . 1 1 18 18 THR C C 13 177.80 . . . . . . . 18 THR C . 18276 1 115 . 1 1 18 18 THR CA C 13 64.97 . . . . . . . 18 THR CA . 18276 1 116 . 1 1 18 18 THR CB C 13 68.94 . . . . . . . 18 THR CB . 18276 1 117 . 1 1 18 18 THR CG2 C 13 21.98 . . . . . . . 18 THR CG2 . 18276 1 118 . 1 1 18 18 THR N N 15 113.69 . . . . . . . 18 THR N . 18276 1 119 . 1 1 19 19 GLY H H 1 8.31 . . . . . . . 19 GLY H . 18276 1 120 . 1 1 19 19 GLY C C 13 175.10 . . . . . . . 19 GLY C . 18276 1 121 . 1 1 19 19 GLY CA C 13 47.07 . . . . . . . 19 GLY CA . 18276 1 122 . 1 1 19 19 GLY N N 15 114.63 . . . . . . . 19 GLY N . 18276 1 123 . 1 1 20 20 VAL H H 1 6.9 . . . . . . . 20 VAL H . 18276 1 124 . 1 1 20 20 VAL C C 13 178.44 . . . . . . . 20 VAL C . 18276 1 125 . 1 1 20 20 VAL CA C 13 59.70 . . . . . . . 20 VAL CA . 18276 1 126 . 1 1 20 20 VAL CB C 13 28.55 . . . . . . . 20 VAL CB . 18276 1 127 . 1 1 20 20 VAL CG1 C 13 20.60 . . . . . . . 20 VAL CG1 . 18276 1 128 . 1 1 20 20 VAL CG2 C 13 16.93 . . . . . . . 20 VAL CG2 . 18276 1 129 . 1 1 20 20 VAL N N 15 108.60 . . . . . . . 20 VAL N . 18276 1 130 . 1 1 21 21 ASP H H 1 7.29 . . . . . . . 21 ASP H . 18276 1 131 . 1 1 21 21 ASP C C 13 178.22 . . . . . . . 21 ASP C . 18276 1 132 . 1 1 21 21 ASP CA C 13 55.3 . . . . . . . 21 ASP CA . 18276 1 133 . 1 1 21 21 ASP CB C 13 40.84 . . . . . . . 21 ASP CB . 18276 1 134 . 1 1 21 21 ASP N N 15 116.97 . . . . . . . 21 ASP N . 18276 1 135 . 1 1 22 22 ASN H H 1 6.58 . . . . . . . 22 ASN H . 18276 1 136 . 1 1 22 22 ASN C C 13 178.29 . . . . . . . 22 ASN C . 18276 1 137 . 1 1 22 22 ASN CA C 13 49.93 . . . . . . . 22 ASN CA . 18276 1 138 . 1 1 22 22 ASN CB C 13 42.17 . . . . . . . 22 ASN CB . 18276 1 139 . 1 1 22 22 ASN CG C 13 179.76 . . . . . . . 22 ASN CG . 18276 1 140 . 1 1 22 22 ASN N N 15 120.75 . . . . . . . 22 ASN N . 18276 1 141 . 1 1 23 23 LEU H H 1 7.09 . . . . . . . 23 LEU H . 18276 1 142 . 1 1 23 23 LEU C C 13 177.48 . . . . . . . 23 LEU C . 18276 1 143 . 1 1 23 23 LEU CA C 13 58.34 . . . . . . . 23 LEU CA . 18276 1 144 . 1 1 23 23 LEU CB C 13 40.64 . . . . . . . 23 LEU CB . 18276 1 145 . 1 1 23 23 LEU CG C 13 28.54 . . . . . . . 23 LEU CG . 18276 1 146 . 1 1 23 23 LEU CD1 C 13 22.85 . . . . . . . 23 LEU CD1 . 18276 1 147 . 1 1 23 23 LEU CD2 C 13 24.40 . . . . . . . 23 LEU CD2 . 18276 1 148 . 1 1 23 23 LEU N N 15 108.36 . . . . . . . 23 LEU N . 18276 1 149 . 1 1 24 24 GLN H H 1 9.39 . . . . . . . 24 GLN H . 18276 1 150 . 1 1 24 24 GLN C C 13 178.46 . . . . . . . 24 GLN C . 18276 1 151 . 1 1 24 24 GLN CA C 13 60.10 . . . . . . . 24 GLN CA . 18276 1 152 . 1 1 24 24 GLN CB C 13 28.61 . . . . . . . 24 GLN CB . 18276 1 153 . 1 1 24 24 GLN CG C 13 34.72 . . . . . . . 24 GLN CG . 18276 1 154 . 1 1 24 24 GLN N N 15 116.33 . . . . . . . 24 GLN N . 18276 1 155 . 1 1 25 25 THR H H 1 7.7 . . . . . . . 25 THR H . 18276 1 156 . 1 1 25 25 THR C C 13 176.10 . . . . . . . 25 THR C . 18276 1 157 . 1 1 25 25 THR CA C 13 65.84 . . . . . . . 25 THR CA . 18276 1 158 . 1 1 25 25 THR CB C 13 68.47 . . . . . . . 25 THR CB . 18276 1 159 . 1 1 25 25 THR CG2 C 13 22.24 . . . . . . . 25 THR CG2 . 18276 1 160 . 1 1 25 25 THR N N 15 116.46 . . . . . . . 25 THR N . 18276 1 161 . 1 1 26 26 GLN H H 1 8.97 . . . . . . . 26 GLN H . 18276 1 162 . 1 1 26 26 GLN C C 13 181.08 . . . . . . . 26 GLN C . 18276 1 163 . 1 1 26 26 GLN CA C 13 59.15 . . . . . . . 26 GLN CA . 18276 1 164 . 1 1 26 26 GLN CB C 13 29.77 . . . . . . . 26 GLN CB . 18276 1 165 . 1 1 26 26 GLN CG C 13 33.37 . . . . . . . 26 GLN CG . 18276 1 166 . 1 1 26 26 GLN CD C 13 178.59 . . . . . . . 26 GLN CD . 18276 1 167 . 1 1 26 26 GLN N N 15 122.06 . . . . . . . 26 GLN N . 18276 1 168 . 1 1 27 27 VAL H H 1 9.28 . . . . . . . 27 VAL H . 18276 1 169 . 1 1 27 27 VAL C C 13 178.10 . . . . . . . 27 VAL C . 18276 1 170 . 1 1 27 27 VAL CA C 13 65.71 . . . . . . . 27 VAL CA . 18276 1 171 . 1 1 27 27 VAL CB C 13 32.13 . . . . . . . 27 VAL CB . 18276 1 172 . 1 1 27 27 VAL CG1 C 13 19.87 . . . . . . . 27 VAL CG1 . 18276 1 173 . 1 1 27 27 VAL CG2 C 13 23.18 . . . . . . . 27 VAL CG2 . 18276 1 174 . 1 1 27 27 VAL N N 15 119.39 . . . . . . . 27 VAL N . 18276 1 175 . 1 1 28 28 THR H H 1 7.54 . . . . . . . 28 THR H . 18276 1 176 . 1 1 28 28 THR C C 13 175.97 . . . . . . . 28 THR C . 18276 1 177 . 1 1 28 28 THR CA C 13 66.73 . . . . . . . 28 THR CA . 18276 1 178 . 1 1 28 28 THR CB C 13 68.12 . . . . . . . 28 THR CB . 18276 1 179 . 1 1 28 28 THR CG2 C 13 21.94 . . . . . . . 28 THR CG2 . 18276 1 180 . 1 1 28 28 THR N N 15 122.06 . . . . . . . 28 THR N . 18276 1 181 . 1 1 29 29 GLU H H 1 8.9 . . . . . . . 29 GLU H . 18276 1 182 . 1 1 29 29 GLU C C 13 178.96 . . . . . . . 29 GLU C . 18276 1 183 . 1 1 29 29 GLU CA C 13 59.36 . . . . . . . 29 GLU CA . 18276 1 184 . 1 1 29 29 GLU CB C 13 29.41 . . . . . . . 29 GLU CB . 18276 1 185 . 1 1 29 29 GLU CG C 13 36.79 . . . . . . . 29 GLU CG . 18276 1 186 . 1 1 29 29 GLU CD C 13 183.39 . . . . . . . 29 GLU CD . 18276 1 187 . 1 1 29 29 GLU N N 15 123.42 . . . . . . . 29 GLU N . 18276 1 188 . 1 1 30 30 ALA H H 1 8.49 . . . . . . . 30 ALA H . 18276 1 189 . 1 1 30 30 ALA C C 13 180.42 . . . . . . . 30 ALA C . 18276 1 190 . 1 1 30 30 ALA CA C 13 54.66 . . . . . . . 30 ALA CA . 18276 1 191 . 1 1 30 30 ALA CB C 13 18.24 . . . . . . . 30 ALA CB . 18276 1 192 . 1 1 30 30 ALA N N 15 120.07 . . . . . . . 30 ALA N . 18276 1 193 . 1 1 31 31 LEU H H 1 7.52 . . . . . . . 31 LEU H . 18276 1 194 . 1 1 31 31 LEU C C 13 176.41 . . . . . . . 31 LEU C . 18276 1 195 . 1 1 31 31 LEU CA C 13 57.32 . . . . . . . 31 LEU CA . 18276 1 196 . 1 1 31 31 LEU CB C 13 39.71 . . . . . . . 31 LEU CB . 18276 1 197 . 1 1 31 31 LEU CG C 13 27.71 . . . . . . . 31 LEU CG . 18276 1 198 . 1 1 31 31 LEU CD1 C 13 22.50 . . . . . . . 31 LEU CD1 . 18276 1 199 . 1 1 31 31 LEU CD2 C 13 26.96 . . . . . . . 31 LEU CD2 . 18276 1 200 . 1 1 31 31 LEU N N 15 121.84 . . . . . . . 31 LEU N . 18276 1 201 . 1 1 32 32 ASP H H 1 8.23 . . . . . . . 32 ASP H . 18276 1 202 . 1 1 32 32 ASP C C 13 179.79 . . . . . . . 32 ASP C . 18276 1 203 . 1 1 32 32 ASP CA C 13 57.66 . . . . . . . 32 ASP CA . 18276 1 204 . 1 1 32 32 ASP CB C 13 39.99 . . . . . . . 32 ASP CB . 18276 1 205 . 1 1 32 32 ASP CG C 13 178.74 . . . . . . . 32 ASP CG . 18276 1 206 . 1 1 32 32 ASP N N 15 120.16 . . . . . . . 32 ASP N . 18276 1 207 . 1 1 33 33 LYS H H 1 7.93 . . . . . . . 33 LYS H . 18276 1 208 . 1 1 33 33 LYS C C 13 178.62 . . . . . . . 33 LYS C . 18276 1 209 . 1 1 33 33 LYS CA C 13 59.03 . . . . . . . 33 LYS CA . 18276 1 210 . 1 1 33 33 LYS CB C 13 33.08 . . . . . . . 33 LYS CB . 18276 1 211 . 1 1 33 33 LYS CG C 13 25.74 . . . . . . . 33 LYS CG . 18276 1 212 . 1 1 33 33 LYS CD C 13 29.18 . . . . . . . 33 LYS CD . 18276 1 213 . 1 1 33 33 LYS CE C 13 42.15 . . . . . . . 33 LYS CE . 18276 1 214 . 1 1 33 33 LYS N N 15 116.78 . . . . . . . 33 LYS N . 18276 1 215 . 1 1 33 33 LYS NZ N 15 32.53 . . . . . . . 33 LYS NZ . 18276 1 216 . 1 1 34 34 LEU H H 1 7.82 . . . . . . . 34 LEU H . 18276 1 217 . 1 1 34 34 LEU C C 13 178.14 . . . . . . . 34 LEU C . 18276 1 218 . 1 1 34 34 LEU CA C 13 57.18 . . . . . . . 34 LEU CA . 18276 1 219 . 1 1 34 34 LEU CB C 13 42.43 . . . . . . . 34 LEU CB . 18276 1 220 . 1 1 34 34 LEU CG C 13 27.33 . . . . . . . 34 LEU CG . 18276 1 221 . 1 1 34 34 LEU CD1 C 13 26.81 . . . . . . . 34 LEU CD1 . 18276 1 222 . 1 1 34 34 LEU CD2 C 13 25.20 . . . . . . . 34 LEU CD2 . 18276 1 223 . 1 1 34 34 LEU N N 15 120.25 . . . . . . . 34 LEU N . 18276 1 224 . 1 1 35 35 ALA H H 1 9.11 . . . . . . . 35 ALA H . 18276 1 225 . 1 1 35 35 ALA C C 13 176.10 . . . . . . . 35 ALA C . 18276 1 226 . 1 1 35 35 ALA CA C 13 54.22 . . . . . . . 35 ALA CA . 18276 1 227 . 1 1 35 35 ALA CB C 13 16.90 . . . . . . . 35 ALA CB . 18276 1 228 . 1 1 35 35 ALA N N 15 118.78 . . . . . . . 35 ALA N . 18276 1 229 . 1 1 36 36 ALA H H 1 6.42 . . . . . . . 36 ALA H . 18276 1 230 . 1 1 36 36 ALA C C 13 178.91 . . . . . . . 36 ALA C . 18276 1 231 . 1 1 36 36 ALA CA C 13 51.64 . . . . . . . 36 ALA CA . 18276 1 232 . 1 1 36 36 ALA CB C 13 19.27 . . . . . . . 36 ALA CB . 18276 1 233 . 1 1 36 36 ALA N N 15 110.48 . . . . . . . 36 ALA N . 18276 1 234 . 1 1 37 37 LYS H H 1 8.04 . . . . . . . 37 LYS H . 18276 1 235 . 1 1 37 37 LYS C C 13 171.55 . . . . . . . 37 LYS C . 18276 1 236 . 1 1 37 37 LYS CA C 13 55.87 . . . . . . . 37 LYS CA . 18276 1 237 . 1 1 37 37 LYS CB C 13 32.96 . . . . . . . 37 LYS CB . 18276 1 238 . 1 1 37 37 LYS CG C 13 26.71 . . . . . . . 37 LYS CG . 18276 1 239 . 1 1 37 37 LYS CD C 13 29.74 . . . . . . . 37 LYS CD . 18276 1 240 . 1 1 37 37 LYS CE C 13 41.26 . . . . . . . 37 LYS CE . 18276 1 241 . 1 1 37 37 LYS N N 15 120.17 . . . . . . . 37 LYS N . 18276 1 242 . 1 1 37 37 LYS NZ N 15 32.84 . . . . . . . 37 LYS NZ . 18276 1 243 . 1 1 38 38 PRO C C 13 172.35 . . . . . . . 38 PRO C . 18276 1 244 . 1 1 38 38 PRO CA C 13 65.41 . . . . . . . 38 PRO CA . 18276 1 245 . 1 1 38 38 PRO CB C 13 30.82 . . . . . . . 38 PRO CB . 18276 1 246 . 1 1 38 38 PRO CG C 13 26.76 . . . . . . . 38 PRO CG . 18276 1 247 . 1 1 38 38 PRO CD C 13 50.52 . . . . . . . 38 PRO CD . 18276 1 248 . 1 1 38 38 PRO N N 15 137.64 . . . . . . . 38 PRO N . 18276 1 249 . 1 1 39 39 SER H H 1 7.09 . . . . . . . 39 SER H . 18276 1 250 . 1 1 39 39 SER C C 13 177.83 . . . . . . . 39 SER C . 18276 1 251 . 1 1 39 39 SER CA C 13 53.08 . . . . . . . 39 SER CA . 18276 1 252 . 1 1 39 39 SER CB C 13 63.42 . . . . . . . 39 SER CB . 18276 1 253 . 1 1 39 39 SER N N 15 95.97 . . . . . . . 39 SER N . 18276 1 254 . 1 1 40 40 ASP H H 1 7.94 . . . . . . . 40 ASP H . 18276 1 255 . 1 1 40 40 ASP C C 13 174.50 . . . . . . . 40 ASP C . 18276 1 256 . 1 1 40 40 ASP CA C 13 51.24 . . . . . . . 40 ASP CA . 18276 1 257 . 1 1 40 40 ASP CB C 13 41.91 . . . . . . . 40 ASP CB . 18276 1 258 . 1 1 40 40 ASP CG C 13 178.39 . . . . . . . 40 ASP CG . 18276 1 259 . 1 1 40 40 ASP N N 15 126.93 . . . . . . . 40 ASP N . 18276 1 260 . 1 1 41 41 PRO C C 13 178.74 . . . . . . . 41 PRO C . 18276 1 261 . 1 1 41 41 PRO CA C 13 64.73 . . . . . . . 41 PRO CA . 18276 1 262 . 1 1 41 41 PRO CB C 13 32.16 . . . . . . . 41 PRO CB . 18276 1 263 . 1 1 41 41 PRO CG C 13 27.06 . . . . . . . 41 PRO CG . 18276 1 264 . 1 1 41 41 PRO CD C 13 49.79 . . . . . . . 41 PRO CD . 18276 1 265 . 1 1 41 41 PRO N N 15 141.78 . . . . . . . 41 PRO N . 18276 1 266 . 1 1 42 42 ALA H H 1 8.05 . . . . . . . 42 ALA H . 18276 1 267 . 1 1 42 42 ALA C C 13 182.12 . . . . . . . 42 ALA C . 18276 1 268 . 1 1 42 42 ALA CA C 13 54.86 . . . . . . . 42 ALA CA . 18276 1 269 . 1 1 42 42 ALA CB C 13 18.86 . . . . . . . 42 ALA CB . 18276 1 270 . 1 1 42 42 ALA N N 15 116.36 . . . . . . . 42 ALA N . 18276 1 271 . 1 1 43 43 LEU H H 1 7.37 . . . . . . . 43 LEU H . 18276 1 272 . 1 1 43 43 LEU C C 13 181.01 . . . . . . . 43 LEU C . 18276 1 273 . 1 1 43 43 LEU CA C 13 56.59 . . . . . . . 43 LEU CA . 18276 1 274 . 1 1 43 43 LEU CB C 13 41.71 . . . . . . . 43 LEU CB . 18276 1 275 . 1 1 43 43 LEU CG C 13 26.32 . . . . . . . 43 LEU CG . 18276 1 276 . 1 1 43 43 LEU CD1 C 13 26.28 . . . . . . . 43 LEU CD1 . 18276 1 277 . 1 1 43 43 LEU CD2 C 13 21.78 . . . . . . . 43 LEU CD2 . 18276 1 278 . 1 1 43 43 LEU N N 15 118.93 . . . . . . . 43 LEU N . 18276 1 279 . 1 1 44 44 LEU H H 1 8.38 . . . . . . . 44 LEU H . 18276 1 280 . 1 1 44 44 LEU C C 13 178.10 . . . . . . . 44 LEU C . 18276 1 281 . 1 1 44 44 LEU CA C 13 58.27 . . . . . . . 44 LEU CA . 18276 1 282 . 1 1 44 44 LEU CB C 13 43.14 . . . . . . . 44 LEU CB . 18276 1 283 . 1 1 44 44 LEU CG C 13 26.40 . . . . . . . 44 LEU CG . 18276 1 284 . 1 1 44 44 LEU CD1 C 13 25.53 . . . . . . . 44 LEU CD1 . 18276 1 285 . 1 1 44 44 LEU CD2 C 13 24.94 . . . . . . . 44 LEU CD2 . 18276 1 286 . 1 1 44 44 LEU N N 15 124.33 . . . . . . . 44 LEU N . 18276 1 287 . 1 1 45 45 ALA H H 1 8.44 . . . . . . . 45 ALA H . 18276 1 288 . 1 1 45 45 ALA C C 13 181.35 . . . . . . . 45 ALA C . 18276 1 289 . 1 1 45 45 ALA CA C 13 55.07 . . . . . . . 45 ALA CA . 18276 1 290 . 1 1 45 45 ALA CB C 13 18.77 . . . . . . . 45 ALA CB . 18276 1 291 . 1 1 45 45 ALA N N 15 122.27 . . . . . . . 45 ALA N . 18276 1 292 . 1 1 46 46 ALA H H 1 7.85 . . . . . . . 46 ALA H . 18276 1 293 . 1 1 46 46 ALA C C 13 179.52 . . . . . . . 46 ALA C . 18276 1 294 . 1 1 46 46 ALA CA C 13 54.56 . . . . . . . 46 ALA CA . 18276 1 295 . 1 1 46 46 ALA CB C 13 18.77 . . . . . . . 46 ALA CB . 18276 1 296 . 1 1 46 46 ALA N N 15 120.76 . . . . . . . 46 ALA N . 18276 1 297 . 1 1 47 47 TYR H H 1 8.14 . . . . . . . 47 TYR H . 18276 1 298 . 1 1 47 47 TYR C C 13 176.41 . . . . . . . 47 TYR C . 18276 1 299 . 1 1 47 47 TYR CA C 13 61.47 . . . . . . . 47 TYR CA . 18276 1 300 . 1 1 47 47 TYR CB C 13 38.76 . . . . . . . 47 TYR CB . 18276 1 301 . 1 1 47 47 TYR CG C 13 127.65 . . . . . . . 47 TYR CG . 18276 1 302 . 1 1 47 47 TYR CE1 C 13 117.27 . . . . . . . 47 TYR CE1 . 18276 1 303 . 1 1 47 47 TYR CE2 C 13 117.27 . . . . . . . 47 TYR CE2 . 18276 1 304 . 1 1 47 47 TYR N N 15 117.07 . . . . . . . 47 TYR N . 18276 1 305 . 1 1 48 48 GLN H H 1 9.01 . . . . . . . 48 GLN H . 18276 1 306 . 1 1 48 48 GLN C C 13 180.13 . . . . . . . 48 GLN C . 18276 1 307 . 1 1 48 48 GLN CA C 13 59.86 . . . . . . . 48 GLN CA . 18276 1 308 . 1 1 48 48 GLN CB C 13 27.05 . . . . . . . 48 GLN CB . 18276 1 309 . 1 1 48 48 GLN CG C 13 32.57 . . . . . . . 48 GLN CG . 18276 1 310 . 1 1 48 48 GLN CD C 13 179.6 . . . . . . . 48 GLN CD . 18276 1 311 . 1 1 48 48 GLN N N 15 117.01 . . . . . . . 48 GLN N . 18276 1 312 . 1 1 49 49 SER H H 1 7.61 . . . . . . . 49 SER H . 18276 1 313 . 1 1 49 49 SER C C 13 176.53 . . . . . . . 49 SER C . 18276 1 314 . 1 1 49 49 SER CA C 13 63.39 . . . . . . . 49 SER CA . 18276 1 315 . 1 1 49 49 SER CB C 13 63.46 . . . . . . . 49 SER CB . 18276 1 316 . 1 1 49 49 SER N N 15 112.91 . . . . . . . 49 SER N . 18276 1 317 . 1 1 50 50 LYS H H 1 8.34 . . . . . . . 50 LYS H . 18276 1 318 . 1 1 50 50 LYS C C 13 178.88 . . . . . . . 50 LYS C . 18276 1 319 . 1 1 50 50 LYS CA C 13 57.50 . . . . . . . 50 LYS CA . 18276 1 320 . 1 1 50 50 LYS CB C 13 32.13 . . . . . . . 50 LYS CB . 18276 1 321 . 1 1 50 50 LYS CG C 13 27.97 . . . . . . . 50 LYS CG . 18276 1 322 . 1 1 50 50 LYS CD C 13 29.49 . . . . . . . 50 LYS CD . 18276 1 323 . 1 1 50 50 LYS CE C 13 42.79 . . . . . . . 50 LYS CE . 18276 1 324 . 1 1 50 50 LYS N N 15 118.77 . . . . . . . 50 LYS N . 18276 1 325 . 1 1 50 50 LYS NZ N 15 33.80 . . . . . . . 50 LYS NZ . 18276 1 326 . 1 1 51 51 LEU H H 1 9.41 . . . . . . . 51 LEU H . 18276 1 327 . 1 1 51 51 LEU C C 13 179.32 . . . . . . . 51 LEU C . 18276 1 328 . 1 1 51 51 LEU CA C 13 57.74 . . . . . . . 51 LEU CA . 18276 1 329 . 1 1 51 51 LEU CB C 13 41.03 . . . . . . . 51 LEU CB . 18276 1 330 . 1 1 51 51 LEU CG C 13 26.29 . . . . . . . 51 LEU CG . 18276 1 331 . 1 1 51 51 LEU CD1 C 13 22.41 . . . . . . . 51 LEU CD1 . 18276 1 332 . 1 1 51 51 LEU CD2 C 13 24.69 . . . . . . . 51 LEU CD2 . 18276 1 333 . 1 1 51 51 LEU N N 15 120.74 . . . . . . . 51 LEU N . 18276 1 334 . 1 1 52 52 SER H H 1 7.36 . . . . . . . 52 SER H . 18276 1 335 . 1 1 52 52 SER C C 13 175.73 . . . . . . . 52 SER C . 18276 1 336 . 1 1 52 52 SER CA C 13 63.16 . . . . . . . 52 SER CA . 18276 1 337 . 1 1 52 52 SER CB C 13 63.90 . . . . . . . 52 SER CB . 18276 1 338 . 1 1 52 52 SER N N 15 114.41 . . . . . . . 52 SER N . 18276 1 339 . 1 1 53 53 GLU H H 1 9.19 . . . . . . . 53 GLU H . 18276 1 340 . 1 1 53 53 GLU C C 13 180.18 . . . . . . . 53 GLU C . 18276 1 341 . 1 1 53 53 GLU CA C 13 59.08 . . . . . . . 53 GLU CA . 18276 1 342 . 1 1 53 53 GLU CB C 13 30.09 . . . . . . . 53 GLU CB . 18276 1 343 . 1 1 53 53 GLU CG C 13 33.56 . . . . . . . 53 GLU CG . 18276 1 344 . 1 1 53 53 GLU CD C 13 181.62 . . . . . . . 53 GLU CD . 18276 1 345 . 1 1 53 53 GLU N N 15 122.58 . . . . . . . 53 GLU N . 18276 1 346 . 1 1 54 54 TYR H H 1 8.98 . . . . . . . 54 TYR H . 18276 1 347 . 1 1 54 54 TYR C C 13 176.14 . . . . . . . 54 TYR C . 18276 1 348 . 1 1 54 54 TYR CA C 13 62.66 . . . . . . . 54 TYR CA . 18276 1 349 . 1 1 54 54 TYR CB C 13 39.44 . . . . . . . 54 TYR CB . 18276 1 350 . 1 1 54 54 TYR CG C 13 131.72 . . . . . . . 54 TYR CG . 18276 1 351 . 1 1 54 54 TYR CD1 C 13 131.75 . . . . . . . 54 TYR CD1 . 18276 1 352 . 1 1 54 54 TYR CD2 C 13 131.75 . . . . . . . 54 TYR CD2 . 18276 1 353 . 1 1 54 54 TYR CE1 C 13 119.49 . . . . . . . 54 TYR CE1 . 18276 1 354 . 1 1 54 54 TYR CE2 C 13 119.49 . . . . . . . 54 TYR CE2 . 18276 1 355 . 1 1 54 54 TYR N N 15 121.54 . . . . . . . 54 TYR N . 18276 1 356 . 1 1 55 55 ASN H H 1 8.62 . . . . . . . 55 ASN H . 18276 1 357 . 1 1 55 55 ASN C C 13 177.48 . . . . . . . 55 ASN C . 18276 1 358 . 1 1 55 55 ASN CA C 13 56.03 . . . . . . . 55 ASN CA . 18276 1 359 . 1 1 55 55 ASN CB C 13 39.43 . . . . . . . 55 ASN CB . 18276 1 360 . 1 1 55 55 ASN CG C 13 174.92 . . . . . . . 55 ASN CG . 18276 1 361 . 1 1 55 55 ASN N N 15 117.35 . . . . . . . 55 ASN N . 18276 1 362 . 1 1 56 56 LEU H H 1 8.05 . . . . . . . 56 LEU H . 18276 1 363 . 1 1 56 56 LEU C C 13 178.30 . . . . . . . 56 LEU C . 18276 1 364 . 1 1 56 56 LEU CA C 13 58.35 . . . . . . . 56 LEU CA . 18276 1 365 . 1 1 56 56 LEU CB C 13 41.67 . . . . . . . 56 LEU CB . 18276 1 366 . 1 1 56 56 LEU CG C 13 26.43 . . . . . . . 56 LEU CG . 18276 1 367 . 1 1 56 56 LEU CD1 C 13 21.87 . . . . . . . 56 LEU CD1 . 18276 1 368 . 1 1 56 56 LEU CD2 C 13 29.39 . . . . . . . 56 LEU CD2 . 18276 1 369 . 1 1 56 56 LEU N N 15 118.84 . . . . . . . 56 LEU N . 18276 1 370 . 1 1 57 57 TYR H H 1 8.39 . . . . . . . 57 TYR H . 18276 1 371 . 1 1 57 57 TYR C C 13 176.24 . . . . . . . 57 TYR C . 18276 1 372 . 1 1 57 57 TYR CA C 13 59.16 . . . . . . . 57 TYR CA . 18276 1 373 . 1 1 57 57 TYR CB C 13 39.77 . . . . . . . 57 TYR CB . 18276 1 374 . 1 1 57 57 TYR CG C 13 128.95 . . . . . . . 57 TYR CG . 18276 1 375 . 1 1 57 57 TYR CD1 C 13 130.69 . . . . . . . 57 TYR CD1 . 18276 1 376 . 1 1 57 57 TYR CD2 C 13 130.69 . . . . . . . 57 TYR CD2 . 18276 1 377 . 1 1 57 57 TYR CE1 C 13 116.652 . . . . . . . 57 TYR CE1 . 18276 1 378 . 1 1 57 57 TYR CE2 C 13 116.652 . . . . . . . 57 TYR CE2 . 18276 1 379 . 1 1 57 57 TYR N N 15 121.31 . . . . . . . 57 TYR N . 18276 1 380 . 1 1 58 58 ARG H H 1 7.81 . . . . . . . 58 ARG H . 18276 1 381 . 1 1 58 58 ARG C C 13 180.08 . . . . . . . 58 ARG C . 18276 1 382 . 1 1 58 58 ARG CA C 13 56.30 . . . . . . . 58 ARG CA . 18276 1 383 . 1 1 58 58 ARG CB C 13 29.70 . . . . . . . 58 ARG CB . 18276 1 384 . 1 1 58 58 ARG CG C 13 25.46 . . . . . . . 58 ARG CG . 18276 1 385 . 1 1 58 58 ARG CD C 13 42.23 . . . . . . . 58 ARG CD . 18276 1 386 . 1 1 58 58 ARG CZ C 13 159.32 . . . . . . . 58 ARG CZ . 18276 1 387 . 1 1 58 58 ARG N N 15 116.41 . . . . . . . 58 ARG N . 18276 1 388 . 1 1 59 59 ASN H H 1 8.32 . . . . . . . 59 ASN H . 18276 1 389 . 1 1 59 59 ASN C C 13 177.11 . . . . . . . 59 ASN C . 18276 1 390 . 1 1 59 59 ASN CA C 13 56.61 . . . . . . . 59 ASN CA . 18276 1 391 . 1 1 59 59 ASN CB C 13 39.77 . . . . . . . 59 ASN CB . 18276 1 392 . 1 1 59 59 ASN CG C 13 175.81 . . . . . . . 59 ASN CG . 18276 1 393 . 1 1 59 59 ASN N N 15 120.26 . . . . . . . 59 ASN N . 18276 1 394 . 1 1 60 60 ALA H H 1 9.18 . . . . . . . 60 ALA H . 18276 1 395 . 1 1 60 60 ALA C C 13 179.37 . . . . . . . 60 ALA C . 18276 1 396 . 1 1 60 60 ALA CA C 13 55.58 . . . . . . . 60 ALA CA . 18276 1 397 . 1 1 60 60 ALA CB C 13 16.81 . . . . . . . 60 ALA CB . 18276 1 398 . 1 1 60 60 ALA N N 15 123.28 . . . . . . . 60 ALA N . 18276 1 399 . 1 1 61 61 GLN H H 1 7.84 . . . . . . . 61 GLN H . 18276 1 400 . 1 1 61 61 GLN C C 13 175.45 . . . . . . . 61 GLN C . 18276 1 401 . 1 1 61 61 GLN CA C 13 58.25 . . . . . . . 61 GLN CA . 18276 1 402 . 1 1 61 61 GLN CB C 13 31.96 . . . . . . . 61 GLN CB . 18276 1 403 . 1 1 61 61 GLN CG C 13 33.61 . . . . . . . 61 GLN CG . 18276 1 404 . 1 1 61 61 GLN CD C 13 179.34 . . . . . . . 61 GLN CD . 18276 1 405 . 1 1 61 61 GLN N N 15 120.80 . . . . . . . 61 GLN N . 18276 1 406 . 1 1 62 62 SER H H 1 7.37 . . . . . . . 62 SER H . 18276 1 407 . 1 1 62 62 SER C C 13 179.40 . . . . . . . 62 SER C . 18276 1 408 . 1 1 62 62 SER CA C 13 60.19 . . . . . . . 62 SER CA . 18276 1 409 . 1 1 62 62 SER CB C 13 63.58 . . . . . . . 62 SER CB . 18276 1 410 . 1 1 62 62 SER N N 15 109.50 . . . . . . . 62 SER N . 18276 1 411 . 1 1 63 63 ASN H H 1 8.3 . . . . . . . 63 ASN H . 18276 1 412 . 1 1 63 63 ASN C C 13 176.75 . . . . . . . 63 ASN C . 18276 1 413 . 1 1 63 63 ASN CA C 13 56.33 . . . . . . . 63 ASN CA . 18276 1 414 . 1 1 63 63 ASN CB C 13 37.57 . . . . . . . 63 ASN CB . 18276 1 415 . 1 1 63 63 ASN CG C 13 174.6 . . . . . . . 63 ASN CG . 18276 1 416 . 1 1 63 63 ASN N N 15 117.69 . . . . . . . 63 ASN N . 18276 1 417 . 1 1 64 64 THR H H 1 8.08 . . . . . . . 64 THR H . 18276 1 418 . 1 1 64 64 THR C C 13 175.88 . . . . . . . 64 THR C . 18276 1 419 . 1 1 64 64 THR CA C 13 69.40 . . . . . . . 64 THR CA . 18276 1 420 . 1 1 64 64 THR CB C 13 68.26 . . . . . . . 64 THR CB . 18276 1 421 . 1 1 64 64 THR CG2 C 13 23.86 . . . . . . . 64 THR CG2 . 18276 1 422 . 1 1 64 64 THR N N 15 117.51 . . . . . . . 64 THR N . 18276 1 423 . 1 1 65 65 VAL H H 1 7.91 . . . . . . . 65 VAL H . 18276 1 424 . 1 1 65 65 VAL C C 13 176.70 . . . . . . . 65 VAL C . 18276 1 425 . 1 1 65 65 VAL CA C 13 68.06 . . . . . . . 65 VAL CA . 18276 1 426 . 1 1 65 65 VAL CB C 13 32.38 . . . . . . . 65 VAL CB . 18276 1 427 . 1 1 65 65 VAL CG1 C 13 21.22 . . . . . . . 65 VAL CG1 . 18276 1 428 . 1 1 65 65 VAL CG2 C 13 23.28 . . . . . . . 65 VAL CG2 . 18276 1 429 . 1 1 65 65 VAL N N 15 120.62 . . . . . . . 65 VAL N . 18276 1 430 . 1 1 66 66 LYS H H 1 7.24 . . . . . . . 66 LYS H . 18276 1 431 . 1 1 66 66 LYS C C 13 177.20 . . . . . . . 66 LYS C . 18276 1 432 . 1 1 66 66 LYS CA C 13 58.42 . . . . . . . 66 LYS CA . 18276 1 433 . 1 1 66 66 LYS CB C 13 32.46 . . . . . . . 66 LYS CB . 18276 1 434 . 1 1 66 66 LYS CG C 13 25.38 . . . . . . . 66 LYS CG . 18276 1 435 . 1 1 66 66 LYS CD C 13 28.16 . . . . . . . 66 LYS CD . 18276 1 436 . 1 1 66 66 LYS CE C 13 42.40 . . . . . . . 66 LYS CE . 18276 1 437 . 1 1 66 66 LYS N N 15 117.31 . . . . . . . 66 LYS N . 18276 1 438 . 1 1 66 66 LYS NZ N 15 33.39 . . . . . . . 66 LYS NZ . 18276 1 439 . 1 1 67 67 VAL H H 1 7.99 . . . . . . . 67 VAL H . 18276 1 440 . 1 1 67 67 VAL C C 13 179.27 . . . . . . . 67 VAL C . 18276 1 441 . 1 1 67 67 VAL CA C 13 67.24 . . . . . . . 67 VAL CA . 18276 1 442 . 1 1 67 67 VAL CB C 13 31.32 . . . . . . . 67 VAL CB . 18276 1 443 . 1 1 67 67 VAL CG1 C 13 21.11 . . . . . . . 67 VAL CG1 . 18276 1 444 . 1 1 67 67 VAL CG2 C 13 23.47 . . . . . . . 67 VAL CG2 . 18276 1 445 . 1 1 67 67 VAL N N 15 118.96 . . . . . . . 67 VAL N . 18276 1 446 . 1 1 68 68 PHE H H 1 8.06 . . . . . . . 68 PHE H . 18276 1 447 . 1 1 68 68 PHE C C 13 177.68 . . . . . . . 68 PHE C . 18276 1 448 . 1 1 68 68 PHE CA C 13 64.43 . . . . . . . 68 PHE CA . 18276 1 449 . 1 1 68 68 PHE CB C 13 39.85 . . . . . . . 68 PHE CB . 18276 1 450 . 1 1 68 68 PHE CG C 13 140.45 . . . . . . . 68 PHE CG . 18276 1 451 . 1 1 68 68 PHE CD1 C 13 130.63 . . . . . . . 68 PHE CD1 . 18276 1 452 . 1 1 68 68 PHE CD2 C 13 130.63 . . . . . . . 68 PHE CD2 . 18276 1 453 . 1 1 68 68 PHE CE1 C 13 130.67 . . . . . . . 68 PHE CE1 . 18276 1 454 . 1 1 68 68 PHE CE2 C 13 130.67 . . . . . . . 68 PHE CE2 . 18276 1 455 . 1 1 68 68 PHE N N 15 115.62 . . . . . . . 68 PHE N . 18276 1 456 . 1 1 69 69 LYS H H 1 8.63 . . . . . . . 69 LYS H . 18276 1 457 . 1 1 69 69 LYS C C 13 178.28 . . . . . . . 69 LYS C . 18276 1 458 . 1 1 69 69 LYS CA C 13 60.94 . . . . . . . 69 LYS CA . 18276 1 459 . 1 1 69 69 LYS CB C 13 30.72 . . . . . . . 69 LYS CB . 18276 1 460 . 1 1 69 69 LYS CG C 13 24.77 . . . . . . . 69 LYS CG . 18276 1 461 . 1 1 69 69 LYS CD C 13 29.37 . . . . . . . 69 LYS CD . 18276 1 462 . 1 1 69 69 LYS CE C 13 41.54 . . . . . . . 69 LYS CE . 18276 1 463 . 1 1 69 69 LYS N N 15 121.37 . . . . . . . 69 LYS N . 18276 1 464 . 1 1 69 69 LYS NZ N 15 32.12 . . . . . . . 69 LYS NZ . 18276 1 465 . 1 1 70 70 ASP H H 1 8.59 . . . . . . . 70 ASP H . 18276 1 466 . 1 1 70 70 ASP C C 13 181.13 . . . . . . . 70 ASP C . 18276 1 467 . 1 1 70 70 ASP CA C 13 57.31 . . . . . . . 70 ASP CA . 18276 1 468 . 1 1 70 70 ASP CB C 13 39.52 . . . . . . . 70 ASP CB . 18276 1 469 . 1 1 70 70 ASP CG C 13 179.35 . . . . . . . 70 ASP CG . 18276 1 470 . 1 1 70 70 ASP N N 15 120.35 . . . . . . . 70 ASP N . 18276 1 471 . 1 1 71 71 ILE H H 1 8.79 . . . . . . . 71 ILE H . 18276 1 472 . 1 1 71 71 ILE C C 13 177.33 . . . . . . . 71 ILE C . 18276 1 473 . 1 1 71 71 ILE CA C 13 65.55 . . . . . . . 71 ILE CA . 18276 1 474 . 1 1 71 71 ILE CB C 13 38.97 . . . . . . . 71 ILE CB . 18276 1 475 . 1 1 71 71 ILE CG1 C 13 28.41 . . . . . . . 71 ILE CG1 . 18276 1 476 . 1 1 71 71 ILE CG2 C 13 15.93 . . . . . . . 71 ILE CG2 . 18276 1 477 . 1 1 71 71 ILE CD1 C 13 14.60 . . . . . . . 71 ILE CD1 . 18276 1 478 . 1 1 71 71 ILE N N 15 125.21 . . . . . . . 71 ILE N . 18276 1 479 . 1 1 72 72 ASP H H 1 8.36 . . . . . . . 72 ASP H . 18276 1 480 . 1 1 72 72 ASP C C 13 177.87 . . . . . . . 72 ASP C . 18276 1 481 . 1 1 72 72 ASP CA C 13 55.33 . . . . . . . 72 ASP CA . 18276 1 482 . 1 1 72 72 ASP CB C 13 38.20 . . . . . . . 72 ASP CB . 18276 1 483 . 1 1 72 72 ASP CG C 13 172.34 . . . . . . . 72 ASP CG . 18276 1 484 . 1 1 72 72 ASP N N 15 118.62 . . . . . . . 72 ASP N . 18276 1 485 . 1 1 73 73 ALA H H 1 9.05 . . . . . . . 73 ALA H . 18276 1 486 . 1 1 73 73 ALA C C 13 180.10 . . . . . . . 73 ALA C . 18276 1 487 . 1 1 73 73 ALA CA C 13 54.93 . . . . . . . 73 ALA CA . 18276 1 488 . 1 1 73 73 ALA CB C 13 18.27 . . . . . . . 73 ALA CB . 18276 1 489 . 1 1 73 73 ALA N N 15 121.56 . . . . . . . 73 ALA N . 18276 1 490 . 1 1 74 74 ALA H H 1 7.49 . . . . . . . 74 ALA H . 18276 1 491 . 1 1 74 74 ALA C C 13 180.00 . . . . . . . 74 ALA C . 18276 1 492 . 1 1 74 74 ALA CA C 13 54.64 . . . . . . . 74 ALA CA . 18276 1 493 . 1 1 74 74 ALA CB C 13 18.27 . . . . . . . 74 ALA CB . 18276 1 494 . 1 1 74 74 ALA N N 15 120.53 . . . . . . . 74 ALA N . 18276 1 495 . 1 1 75 75 ILE H H 1 7.46 . . . . . . . 75 ILE H . 18276 1 496 . 1 1 75 75 ILE C C 13 178.71 . . . . . . . 75 ILE C . 18276 1 497 . 1 1 75 75 ILE CA C 13 64.53 . . . . . . . 75 ILE CA . 18276 1 498 . 1 1 75 75 ILE CB C 13 38.48 . . . . . . . 75 ILE CB . 18276 1 499 . 1 1 75 75 ILE CG1 C 13 27.9 . . . . . . . 75 ILE CG1 . 18276 1 500 . 1 1 75 75 ILE CG2 C 13 18.27 . . . . . . . 75 ILE CG2 . 18276 1 501 . 1 1 75 75 ILE CD1 C 13 14.86 . . . . . . . 75 ILE CD1 . 18276 1 502 . 1 1 75 75 ILE N N 15 119.27 . . . . . . . 75 ILE N . 18276 1 503 . 1 1 76 76 ILE H H 1 7.88 . . . . . . . 76 ILE H . 18276 1 504 . 1 1 76 76 ILE C C 13 179.46 . . . . . . . 76 ILE C . 18276 1 505 . 1 1 76 76 ILE CA C 13 64.19 . . . . . . . 76 ILE CA . 18276 1 506 . 1 1 76 76 ILE CB C 13 38.15 . . . . . . . 76 ILE CB . 18276 1 507 . 1 1 76 76 ILE CG1 C 13 32.43 . . . . . . . 76 ILE CG1 . 18276 1 508 . 1 1 76 76 ILE CG2 C 13 17.72 . . . . . . . 76 ILE CG2 . 18276 1 509 . 1 1 76 76 ILE CD1 C 13 14.71 . . . . . . . 76 ILE CD1 . 18276 1 510 . 1 1 76 76 ILE N N 15 117.79 . . . . . . . 76 ILE N . 18276 1 511 . 1 1 77 77 GLN H H 1 7.58 . . . . . . . 77 GLN H . 18276 1 512 . 1 1 77 77 GLN C C 13 176.65 . . . . . . . 77 GLN C . 18276 1 513 . 1 1 77 77 GLN CA C 13 57.67 . . . . . . . 77 GLN CA . 18276 1 514 . 1 1 77 77 GLN CB C 13 28.29 . . . . . . . 77 GLN CB . 18276 1 515 . 1 1 77 77 GLN CG C 13 33.32 . . . . . . . 77 GLN CG . 18276 1 516 . 1 1 77 77 GLN CD C 13 179.52 . . . . . . . 77 GLN CD . 18276 1 517 . 1 1 77 77 GLN N N 15 117.35 . . . . . . . 77 GLN N . 18276 1 518 . 1 1 78 78 ASN H H 1 7.52 . . . . . . . 78 ASN H . 18276 1 519 . 1 1 78 78 ASN C C 13 175.02 . . . . . . . 78 ASN C . 18276 1 520 . 1 1 78 78 ASN CA C 13 52.68 . . . . . . . 78 ASN CA . 18276 1 521 . 1 1 78 78 ASN CB C 13 38.18 . . . . . . . 78 ASN CB . 18276 1 522 . 1 1 78 78 ASN CG C 13 175.78 . . . . . . . 78 ASN CG . 18276 1 523 . 1 1 78 78 ASN N N 15 114.73 . . . . . . . 78 ASN N . 18276 1 524 . 1 1 79 79 PHE H H 1 8.23 . . . . . . . 79 PHE H . 18276 1 525 . 1 1 79 79 PHE C C 13 174.84 . . . . . . . 79 PHE C . 18276 1 526 . 1 1 79 79 PHE CA C 13 58.35 . . . . . . . 79 PHE CA . 18276 1 527 . 1 1 79 79 PHE CB C 13 38.42 . . . . . . . 79 PHE CB . 18276 1 528 . 1 1 79 79 PHE CG C 13 140.34 . . . . . . . 79 PHE CG . 18276 1 529 . 1 1 79 79 PHE CD1 C 13 129.55 . . . . . . . 79 PHE CD1 . 18276 1 530 . 1 1 79 79 PHE CD2 C 13 129.55 . . . . . . . 79 PHE CD2 . 18276 1 531 . 1 1 79 79 PHE N N 15 120.74 . . . . . . . 79 PHE N . 18276 1 532 . 1 1 80 80 ARG H H 1 7.19 . . . . . . . 80 ARG H . 18276 1 533 . 1 1 80 80 ARG C C 13 181.35 . . . . . . . 80 ARG C . 18276 1 534 . 1 1 80 80 ARG CA C 13 57.00 . . . . . . . 80 ARG CA . 18276 1 535 . 1 1 80 80 ARG CB C 13 31.81 . . . . . . . 80 ARG CB . 18276 1 536 . 1 1 80 80 ARG CG C 13 27.26 . . . . . . . 80 ARG CG . 18276 1 537 . 1 1 80 80 ARG CD C 13 43.62 . . . . . . . 80 ARG CD . 18276 1 538 . 1 1 80 80 ARG CZ C 13 159.59 . . . . . . . 80 ARG CZ . 18276 1 539 . 1 1 80 80 ARG N N 15 117.77 . . . . . . . 80 ARG N . 18276 1 stop_ save_