data_52035 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52035 _Entry.Title ; FapA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-07-13 _Entry.Accession_date 2023-07-13 _Entry.Last_release_date 2023-07-13 _Entry.Original_release_date 2023-07-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; NMR resonance assignment of FapA functional part (amino acids between 29-152, without the signal sequence) from Pseudomonas aeruginosa biofilm forming functional amyloid related fap-operon. ; _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.ORCID _Entry_author.Entry_ID 1 Chang-Hyeock Byeon . . . . 52035 2 Umit Akbey . . . 0000-0003-3161-2969 52035 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'university of Pittsburgh' . 52035 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52035 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 231 52035 '15N chemical shifts' 120 52035 '1H chemical shifts' 120 52035 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 3 . . 2024-01-03 2023-07-13 update author 'update entry citation' 52035 2 . . 2023-09-29 2023-07-13 update author 'update to FapA as E(29)' 52035 1 . . 2023-07-18 2023-07-13 original author 'original release' 52035 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52035 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37798606 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution-state NMR assignment and secondary structure analysis of the monomeric Pseudomonas biofilm-forming functional amyloid accessory protein FapA ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 17 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 275 _Citation.Page_last 280 _Citation.Year 2023 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Chang-Hyeock Byeon . . . . 52035 1 2 Umit Akbey . . . . 52035 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Pseudomonas FapA' 52035 1 'Solution-state NMR Spectroscopy' 52035 1 'antimicrobial resistance (AMR)' 52035 1 'bacterial biofilm' 52035 1 chaperone 52035 1 'chronic infection' 52035 1 'functional bacterial amyloid (FuBA)' 52035 1 'intrinsically disordered protein (IDP)' 52035 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52035 _Assembly.ID 1 _Assembly.Name FapA _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 FapA 1 $entity_1 . . yes native no no . . . 52035 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52035 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; SGTEDGIIVTGRNVQGFMVG RPSFGKDPYPSTANANPSQQ ILRATGGELSDNDFAGVSSG STITRAILPNGDLPGLSNTL GNNSAGLGAGAAAGHASGNS LGGQISGSIERGLAPLNNIG AMMGVQPW ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'S(-3),G(-2),T(-1),E(29),D(30), ...... ,Q(151),P(152),W(+1).' _Entity.Polymer_author_seq_details ; FapA is a 152 amino acid containing protein. The first 28 amino acid is from the signal peptide that is cleaved in the functional form. In the construct we prepared for NMR analysis, there are four non-native - additional amino acids in this sequence: The first three amino acids 'SGT' and the last 'W' are not natively present in FapA protein. The first three are cleave artifacts, and the last W is added for quantification. The first amino acid of the functional FapA is E(29) and the last amino acid is P(152) ; _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 128 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; FapA is an accessory protein in the functional amyloid of Pseudomonas operon (fap-operon), that maybe regulating the FapC major amyloid protein. Proposed to be a possible chaperone. ; 52035 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 26 SER . 52035 1 2 27 GLY . 52035 1 3 28 THR . 52035 1 4 29 GLU . 52035 1 5 30 ASP . 52035 1 6 31 GLY . 52035 1 7 32 ILE . 52035 1 8 33 ILE . 52035 1 9 34 VAL . 52035 1 10 35 THR . 52035 1 11 36 GLY . 52035 1 12 37 ARG . 52035 1 13 38 ASN . 52035 1 14 39 VAL . 52035 1 15 40 GLN . 52035 1 16 41 GLY . 52035 1 17 42 PHE . 52035 1 18 43 MET . 52035 1 19 44 VAL . 52035 1 20 45 GLY . 52035 1 21 46 ARG . 52035 1 22 47 PRO . 52035 1 23 48 SER . 52035 1 24 49 PHE . 52035 1 25 50 GLY . 52035 1 26 51 LYS . 52035 1 27 52 ASP . 52035 1 28 53 PRO . 52035 1 29 54 TYR . 52035 1 30 55 PRO . 52035 1 31 56 SER . 52035 1 32 57 THR . 52035 1 33 58 ALA . 52035 1 34 59 ASN . 52035 1 35 60 ALA . 52035 1 36 61 ASN . 52035 1 37 62 PRO . 52035 1 38 63 SER . 52035 1 39 64 GLN . 52035 1 40 65 GLN . 52035 1 41 66 ILE . 52035 1 42 67 LEU . 52035 1 43 68 ARG . 52035 1 44 69 ALA . 52035 1 45 70 THR . 52035 1 46 71 GLY . 52035 1 47 72 GLY . 52035 1 48 73 GLU . 52035 1 49 74 LEU . 52035 1 50 75 SER . 52035 1 51 76 ASP . 52035 1 52 77 ASN . 52035 1 53 78 ASP . 52035 1 54 79 PHE . 52035 1 55 80 ALA . 52035 1 56 81 GLY . 52035 1 57 82 VAL . 52035 1 58 83 SER . 52035 1 59 84 SER . 52035 1 60 85 GLY . 52035 1 61 86 SER . 52035 1 62 87 THR . 52035 1 63 88 ILE . 52035 1 64 89 THR . 52035 1 65 90 ARG . 52035 1 66 91 ALA . 52035 1 67 92 ILE . 52035 1 68 93 LEU . 52035 1 69 94 PRO . 52035 1 70 95 ASN . 52035 1 71 96 GLY . 52035 1 72 97 ASP . 52035 1 73 98 LEU . 52035 1 74 99 PRO . 52035 1 75 100 GLY . 52035 1 76 101 LEU . 52035 1 77 102 SER . 52035 1 78 103 ASN . 52035 1 79 104 THR . 52035 1 80 105 LEU . 52035 1 81 106 GLY . 52035 1 82 107 ASN . 52035 1 83 108 ASN . 52035 1 84 109 SER . 52035 1 85 110 ALA . 52035 1 86 111 GLY . 52035 1 87 112 LEU . 52035 1 88 113 GLY . 52035 1 89 114 ALA . 52035 1 90 115 GLY . 52035 1 91 116 ALA . 52035 1 92 117 ALA . 52035 1 93 118 ALA . 52035 1 94 119 GLY . 52035 1 95 120 HIS . 52035 1 96 121 ALA . 52035 1 97 122 SER . 52035 1 98 123 GLY . 52035 1 99 124 ASN . 52035 1 100 125 SER . 52035 1 101 126 LEU . 52035 1 102 127 GLY . 52035 1 103 128 GLY . 52035 1 104 129 GLN . 52035 1 105 130 ILE . 52035 1 106 131 SER . 52035 1 107 132 GLY . 52035 1 108 133 SER . 52035 1 109 134 ILE . 52035 1 110 135 GLU . 52035 1 111 136 ARG . 52035 1 112 137 GLY . 52035 1 113 138 LEU . 52035 1 114 139 ALA . 52035 1 115 140 PRO . 52035 1 116 141 LEU . 52035 1 117 142 ASN . 52035 1 118 143 ASN . 52035 1 119 144 ILE . 52035 1 120 145 GLY . 52035 1 121 146 ALA . 52035 1 122 147 MET . 52035 1 123 148 MET . 52035 1 124 149 GLY . 52035 1 125 150 VAL . 52035 1 126 151 GLN . 52035 1 127 152 PRO . 52035 1 128 153 TRP . 52035 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 . SER 1 1 52035 1 . GLY 2 2 52035 1 . THR 3 3 52035 1 . GLU 4 4 52035 1 . ASP 5 5 52035 1 . GLY 6 6 52035 1 . ILE 7 7 52035 1 . ILE 8 8 52035 1 . VAL 9 9 52035 1 . THR 10 10 52035 1 . GLY 11 11 52035 1 . ARG 12 12 52035 1 . ASN 13 13 52035 1 . VAL 14 14 52035 1 . GLN 15 15 52035 1 . GLY 16 16 52035 1 . PHE 17 17 52035 1 . MET 18 18 52035 1 . VAL 19 19 52035 1 . GLY 20 20 52035 1 . ARG 21 21 52035 1 . PRO 22 22 52035 1 . SER 23 23 52035 1 . PHE 24 24 52035 1 . GLY 25 25 52035 1 . LYS 26 26 52035 1 . ASP 27 27 52035 1 . PRO 28 28 52035 1 . TYR 29 29 52035 1 . PRO 30 30 52035 1 . SER 31 31 52035 1 . THR 32 32 52035 1 . ALA 33 33 52035 1 . ASN 34 34 52035 1 . ALA 35 35 52035 1 . ASN 36 36 52035 1 . PRO 37 37 52035 1 . SER 38 38 52035 1 . GLN 39 39 52035 1 . GLN 40 40 52035 1 . ILE 41 41 52035 1 . LEU 42 42 52035 1 . ARG 43 43 52035 1 . ALA 44 44 52035 1 . THR 45 45 52035 1 . GLY 46 46 52035 1 . GLY 47 47 52035 1 . GLU 48 48 52035 1 . LEU 49 49 52035 1 . SER 50 50 52035 1 . ASP 51 51 52035 1 . ASN 52 52 52035 1 . ASP 53 53 52035 1 . PHE 54 54 52035 1 . ALA 55 55 52035 1 . GLY 56 56 52035 1 . VAL 57 57 52035 1 . SER 58 58 52035 1 . SER 59 59 52035 1 . GLY 60 60 52035 1 . SER 61 61 52035 1 . THR 62 62 52035 1 . ILE 63 63 52035 1 . THR 64 64 52035 1 . ARG 65 65 52035 1 . ALA 66 66 52035 1 . ILE 67 67 52035 1 . LEU 68 68 52035 1 . PRO 69 69 52035 1 . ASN 70 70 52035 1 . GLY 71 71 52035 1 . ASP 72 72 52035 1 . LEU 73 73 52035 1 . PRO 74 74 52035 1 . GLY 75 75 52035 1 . LEU 76 76 52035 1 . SER 77 77 52035 1 . ASN 78 78 52035 1 . THR 79 79 52035 1 . LEU 80 80 52035 1 . GLY 81 81 52035 1 . ASN 82 82 52035 1 . ASN 83 83 52035 1 . SER 84 84 52035 1 . ALA 85 85 52035 1 . GLY 86 86 52035 1 . LEU 87 87 52035 1 . GLY 88 88 52035 1 . ALA 89 89 52035 1 . GLY 90 90 52035 1 . ALA 91 91 52035 1 . ALA 92 92 52035 1 . ALA 93 93 52035 1 . GLY 94 94 52035 1 . HIS 95 95 52035 1 . ALA 96 96 52035 1 . SER 97 97 52035 1 . GLY 98 98 52035 1 . ASN 99 99 52035 1 . SER 100 100 52035 1 . LEU 101 101 52035 1 . GLY 102 102 52035 1 . GLY 103 103 52035 1 . GLN 104 104 52035 1 . ILE 105 105 52035 1 . SER 106 106 52035 1 . GLY 107 107 52035 1 . SER 108 108 52035 1 . ILE 109 109 52035 1 . GLU 110 110 52035 1 . ARG 111 111 52035 1 . GLY 112 112 52035 1 . LEU 113 113 52035 1 . ALA 114 114 52035 1 . PRO 115 115 52035 1 . LEU 116 116 52035 1 . ASN 117 117 52035 1 . ASN 118 118 52035 1 . ILE 119 119 52035 1 . GLY 120 120 52035 1 . ALA 121 121 52035 1 . MET 122 122 52035 1 . MET 123 123 52035 1 . GLY 124 124 52035 1 . VAL 125 125 52035 1 . GLN 126 126 52035 1 . PRO 127 127 52035 1 . TRP 128 128 52035 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52035 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 287 organism . 'Pseudomonas aeruginosa' 'Pseudomonas aeruginosa' . . Bacteria . Pseudomonas aeruginosa PAO1 . . . . . . . . . . . . 52035 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52035 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . pET32 . . . 52035 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52035 _Sample.ID 1 _Sample.Name FapA _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Functional form of FapA was studied and assigned from amino acids between 29-152, without the signal-sequence comprised of amino acids between 1-28. ; _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 FapA '[U-13C; U-15N]' . . 1 $entity_1 . . 200 . . uM . . . . 52035 1 2 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 52035 1 3 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 52035 1 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52035 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 52035 _Sample_condition_list.ID 1 _Sample_condition_list.Name FapA _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 7.8 . pH 52035 1 pressure 1 . atm 52035 1 temperature 274 . K 52035 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52035 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 3.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52035 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52035 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52035 2 processing . 52035 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52035 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52035 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52035 1 2 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52035 1 3 '3D HN(CO)CACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52035 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52035 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbon' . . . . ppm 0 internal direct 1 . . . . . 52035 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52035 1 N 15 DSS nitrogen . . . . ppm 0 internal direct 1 . . . . . 52035 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52035 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name FapA _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 52035 1 2 '3D HNCACB' . . . 52035 1 3 '3D HN(CO)CACB' . . . 52035 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 $software_1 . . 52035 1 2 $software_2 . . 52035 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 SER CA C 13 58.740 0.02 . 1 . . . . . 26 SER CA . 52035 1 2 . 1 . 1 1 1 SER CB C 13 63.761 0.06 . 1 . . . . . 26 SER CB . 52035 1 3 . 1 . 1 2 2 GLY H H 1 8.582 0.00 . 1 . . . . . 27 GLY H . 52035 1 4 . 1 . 1 2 2 GLY CA C 13 45.377 0.03 . 1 . . . . . 27 GLY CA . 52035 1 5 . 1 . 1 2 2 GLY N N 15 111.043 0.03 . 1 . . . . . 27 GLY N . 52035 1 6 . 1 . 1 3 3 THR H H 1 8.252 0.00 . 1 . . . . . 28 THR H . 52035 1 7 . 1 . 1 3 3 THR CA C 13 62.040 0.04 . 1 . . . . . 28 THR CA . 52035 1 8 . 1 . 1 3 3 THR CB C 13 69.684 0.02 . 1 . . . . . 28 THR CB . 52035 1 9 . 1 . 1 3 3 THR N N 15 113.692 0.00 . 1 . . . . . 28 THR N . 52035 1 10 . 1 . 1 4 4 GLU H H 1 8.750 0.00 . 1 . . . . . 29 GLU H . 52035 1 11 . 1 . 1 4 4 GLU CA C 13 56.669 0.09 . 1 . . . . . 29 GLU CA . 52035 1 12 . 1 . 1 4 4 GLU CB C 13 29.930 0.03 . 1 . . . . . 29 GLU CB . 52035 1 13 . 1 . 1 4 4 GLU N N 15 123.299 0.01 . 1 . . . . . 29 GLU N . 52035 1 14 . 1 . 1 5 5 ASP H H 1 8.453 0.00 . 1 . . . . . 30 ASP H . 52035 1 15 . 1 . 1 5 5 ASP CA C 13 54.751 0.11 . 1 . . . . . 30 ASP CA . 52035 1 16 . 1 . 1 5 5 ASP CB C 13 41.143 0.04 . 1 . . . . . 30 ASP CB . 52035 1 17 . 1 . 1 5 5 ASP N N 15 121.466 0.01 . 1 . . . . . 30 ASP N . 52035 1 18 . 1 . 1 6 6 GLY H H 1 8.446 0.00 . 1 . . . . . 31 GLY H . 52035 1 19 . 1 . 1 6 6 GLY CA C 13 45.385 0.04 . 1 . . . . . 31 GLY CA . 52035 1 20 . 1 . 1 6 6 GLY N N 15 109.193 0.00 . 1 . . . . . 31 GLY N . 52035 1 21 . 1 . 1 7 7 ILE H H 1 8.060 0.00 . 1 . . . . . 32 ILE H . 52035 1 22 . 1 . 1 7 7 ILE CA C 13 61.228 0.04 . 1 . . . . . 32 ILE CA . 52035 1 23 . 1 . 1 7 7 ILE CB C 13 38.365 0.03 . 1 . . . . . 32 ILE CB . 52035 1 24 . 1 . 1 7 7 ILE N N 15 120.842 0.01 . 1 . . . . . 32 ILE N . 52035 1 25 . 1 . 1 8 8 ILE H H 1 8.502 0.00 . 1 . . . . . 33 ILE H . 52035 1 26 . 1 . 1 8 8 ILE CA C 13 60.999 0.03 . 1 . . . . . 33 ILE CA . 52035 1 27 . 1 . 1 8 8 ILE CB C 13 38.289 0.04 . 1 . . . . . 33 ILE CB . 52035 1 28 . 1 . 1 8 8 ILE N N 15 126.995 0.01 . 1 . . . . . 33 ILE N . 52035 1 29 . 1 . 1 9 9 VAL H H 1 8.577 0.00 . 1 . . . . . 34 VAL H . 52035 1 30 . 1 . 1 9 9 VAL CA C 13 62.383 0.18 . 1 . . . . . 34 VAL CA . 52035 1 31 . 1 . 1 9 9 VAL CB C 13 32.662 0.02 . 1 . . . . . 34 VAL CB . 52035 1 32 . 1 . 1 9 9 VAL N N 15 126.688 0.00 . 1 . . . . . 34 VAL N . 52035 1 33 . 1 . 1 10 10 THR H H 1 8.459 0.00 . 1 . . . . . 35 THR H . 52035 1 34 . 1 . 1 10 10 THR CA C 13 62.156 0.20 . 1 . . . . . 35 THR CA . 52035 1 35 . 1 . 1 10 10 THR CB C 13 70.002 0.03 . 1 . . . . . 35 THR CB . 52035 1 36 . 1 . 1 10 10 THR N N 15 119.158 0.04 . 1 . . . . . 35 THR N . 52035 1 37 . 1 . 1 11 11 GLY H H 1 8.637 0.00 . 1 . . . . . 36 GLY H . 52035 1 38 . 1 . 1 11 11 GLY CA C 13 45.297 0.07 . 1 . . . . . 36 GLY CA . 52035 1 39 . 1 . 1 11 11 GLY N N 15 111.470 0.01 . 1 . . . . . 36 GLY N . 52035 1 40 . 1 . 1 12 12 ARG H H 1 8.314 0.00 . 1 . . . . . 37 ARG H . 52035 1 41 . 1 . 1 12 12 ARG CA C 13 56.017 0.01 . 1 . . . . . 37 ARG CA . 52035 1 42 . 1 . 1 12 12 ARG CB C 13 30.871 0.03 . 1 . . . . . 37 ARG CB . 52035 1 43 . 1 . 1 12 12 ARG N N 15 120.514 0.00 . 1 . . . . . 37 ARG N . 52035 1 44 . 1 . 1 13 13 ASN H H 1 8.704 0.00 . 1 . . . . . 38 ASN H . 52035 1 45 . 1 . 1 13 13 ASN CA C 13 53.088 0.08 . 1 . . . . . 38 ASN CA . 52035 1 46 . 1 . 1 13 13 ASN CB C 13 38.619 0.075 . 1 . . . . . 38 ASN CB . 52035 1 47 . 1 . 1 13 13 ASN N N 15 120.353 0.01 . 1 . . . . . 38 ASN N . 52035 1 48 . 1 . 1 14 14 VAL H H 1 8.294 0.00 . 1 . . . . . 39 VAL H . 52035 1 49 . 1 . 1 14 14 VAL CA C 13 62.816 0.16 . 1 . . . . . 39 VAL CA . 52035 1 50 . 1 . 1 14 14 VAL CB C 13 32.697 0.125 . 1 . . . . . 39 VAL CB . 52035 1 51 . 1 . 1 14 14 VAL N N 15 120.747 0.03 . 1 . . . . . 39 VAL N . 52035 1 52 . 1 . 1 15 15 GLN H H 1 8.561 0.00 . 1 . . . . . 40 GLN H . 52035 1 53 . 1 . 1 15 15 GLN CA C 13 56.161 0.113 . 1 . . . . . 40 GLN CA . 52035 1 54 . 1 . 1 15 15 GLN CB C 13 29.267 0.055 . 1 . . . . . 40 GLN CB . 52035 1 55 . 1 . 1 15 15 GLN N N 15 123.732 0.03 . 1 . . . . . 40 GLN N . 52035 1 56 . 1 . 1 16 16 GLY H H 1 8.371 0.17 . 1 . . . . . 41 GLY H . 52035 1 57 . 1 . 1 16 16 GLY CA C 13 45.138 0.02 . 1 . . . . . 41 GLY CA . 52035 1 58 . 1 . 1 16 16 GLY N N 15 110.228 0.01 . 1 . . . . . 41 GLY N . 52035 1 59 . 1 . 1 17 17 PHE H H 1 8.183 0.003 . 1 . . . . . 42 PHE H . 52035 1 60 . 1 . 1 17 17 PHE CA C 13 57.883 0.02 . 1 . . . . . 42 PHE CA . 52035 1 61 . 1 . 1 17 17 PHE CB C 13 39.603 0.08 . 1 . . . . . 42 PHE CB . 52035 1 62 . 1 . 1 17 17 PHE N N 15 120.306 0.03 . 1 . . . . . 42 PHE N . 52035 1 63 . 1 . 1 18 18 MET H H 1 8.427 0.00 . 1 . . . . . 43 MET H . 52035 1 64 . 1 . 1 18 18 MET CA C 13 55.012 0.10 . 1 . . . . . 43 MET CA . 52035 1 65 . 1 . 1 18 18 MET CB C 13 32.739 0.13 . 1 . . . . . 43 MET CB . 52035 1 66 . 1 . 1 18 18 MET N N 15 122.979 0.02 . 1 . . . . . 43 MET N . 52035 1 67 . 1 . 1 19 19 VAL H H 1 8.273 0.00 . 1 . . . . . 44 VAL H . 52035 1 68 . 1 . 1 19 19 VAL CA C 13 62.804 0.03 . 1 . . . . . 44 VAL CA . 52035 1 69 . 1 . 1 19 19 VAL N N 15 122.607 0.02 . 1 . . . . . 44 VAL N . 52035 1 70 . 1 . 1 20 20 GLY H H 1 8.686 0.00 . 1 . . . . . 45 GLY H . 52035 1 71 . 1 . 1 20 20 GLY CA C 13 45.004 0.01 . 1 . . . . . 45 GLY CA . 52035 1 72 . 1 . 1 20 20 GLY N N 15 113.128 0.01 . 1 . . . . . 45 GLY N . 52035 1 73 . 1 . 1 21 21 ARG H H 1 8.314 0.00 . 1 . . . . . 46 ARG H . 52035 1 74 . 1 . 1 21 21 ARG CA C 13 53.769 0.00 . 1 . . . . . 46 ARG CA . 52035 1 75 . 1 . 1 21 21 ARG CB C 13 30.445 0.00 . 1 . . . . . 46 ARG CB . 52035 1 76 . 1 . 1 21 21 ARG N N 15 121.681 0.05 . 1 . . . . . 46 ARG N . 52035 1 77 . 1 . 1 22 22 PRO CA C 13 62.720 0.12 . 1 . . . . . 47 PRO CA . 52035 1 78 . 1 . 1 22 22 PRO CB C 13 32.265 0.02 . 1 . . . . . 47 PRO CB . 52035 1 79 . 1 . 1 23 23 SER H H 1 8.530 0.00 . 1 . . . . . 48 SER H . 52035 1 80 . 1 . 1 23 23 SER CA C 13 57.994 0.02 . 1 . . . . . 48 SER CA . 52035 1 81 . 1 . 1 23 23 SER CB C 13 63.991 0.19 . 1 . . . . . 48 SER CB . 52035 1 82 . 1 . 1 23 23 SER N N 15 116.268 0.03 . 1 . . . . . 48 SER N . 52035 1 83 . 1 . 1 24 24 PHE H H 1 8.419 0.00 . 1 . . . . . 49 PHE H . 52035 1 84 . 1 . 1 24 24 PHE CA C 13 57.862 0.06 . 1 . . . . . 49 PHE CA . 52035 1 85 . 1 . 1 24 24 PHE CB C 13 39.562 0.07 . 1 . . . . . 49 PHE CB . 52035 1 86 . 1 . 1 24 24 PHE N N 15 122.123 0.04 . 1 . . . . . 49 PHE N . 52035 1 87 . 1 . 1 25 25 GLY H H 1 8.479 0.00 . 1 . . . . . 50 GLY H . 52035 1 88 . 1 . 1 25 25 GLY CA C 13 45.078 0.04 . 1 . . . . . 50 GLY CA . 52035 1 89 . 1 . 1 25 25 GLY N N 15 110.883 0.01 . 1 . . . . . 50 GLY N . 52035 1 90 . 1 . 1 26 26 LYS H H 1 8.495 0.00 . 1 . . . . . 51 LYS H . 52035 1 91 . 1 . 1 26 26 LYS CA C 13 55.862 0.08 . 1 . . . . . 51 LYS CA . 52035 1 92 . 1 . 1 26 26 LYS CB C 13 33.096 0.02 . 1 . . . . . 51 LYS CB . 52035 1 93 . 1 . 1 26 26 LYS N N 15 121.609 0.01 . 1 . . . . . 51 LYS N . 52035 1 94 . 1 . 1 27 27 ASP H H 1 8.524 0.00 . 1 . . . . . 52 ASP H . 52035 1 95 . 1 . 1 27 27 ASP CA C 13 52.466 0.00 . 1 . . . . . 52 ASP CA . 52035 1 96 . 1 . 1 27 27 ASP CB C 13 40.870 0.00 . 1 . . . . . 52 ASP CB . 52035 1 97 . 1 . 1 27 27 ASP N N 15 123.952 0.02 . 1 . . . . . 52 ASP N . 52035 1 98 . 1 . 1 28 28 PRO CA C 13 63.166 0.00 . 1 . . . . . 53 PRO CA . 52035 1 99 . 1 . 1 28 28 PRO CB C 13 31.746 0.00 . 1 . . . . . 53 PRO CB . 52035 1 100 . 1 . 1 29 29 TYR H H 1 8.320 0.00 . 1 . . . . . 54 TYR H . 52035 1 101 . 1 . 1 29 29 TYR CA C 13 55.816 0.00 . 1 . . . . . 54 TYR CA . 52035 1 102 . 1 . 1 29 29 TYR CB C 13 38.282 0.00 . 1 . . . . . 54 TYR CB . 52035 1 103 . 1 . 1 29 29 TYR N N 15 121.077 0.02 . 1 . . . . . 54 TYR N . 52035 1 104 . 1 . 1 30 30 PRO CA C 13 63.162 0.00 . 1 . . . . . 55 PRO CA . 52035 1 105 . 1 . 1 30 30 PRO CB C 13 32.155 0.08 . 1 . . . . . 55 PRO CB . 52035 1 106 . 1 . 1 31 31 SER H H 1 8.656 0.00 . 1 . . . . . 56 SER H . 52035 1 107 . 1 . 1 31 31 SER CA C 13 58.422 0.01 . 1 . . . . . 56 SER CA . 52035 1 108 . 1 . 1 31 31 SER CB C 13 63.884 0.11 . 1 . . . . . 56 SER CB . 52035 1 109 . 1 . 1 31 31 SER N N 15 116.778 0.00 . 1 . . . . . 56 SER N . 52035 1 110 . 1 . 1 32 32 THR H H 1 8.373 0.00 . 1 . . . . . 57 THR H . 52035 1 111 . 1 . 1 32 32 THR CA C 13 61.884 0.03 . 1 . . . . . 57 THR CA . 52035 1 112 . 1 . 1 32 32 THR CB C 13 69.641 0.02 . 1 . . . . . 57 THR CB . 52035 1 113 . 1 . 1 32 32 THR N N 15 116.127 0.01 . 1 . . . . . 57 THR N . 52035 1 114 . 1 . 1 33 33 ALA H H 1 8.410 0.00 . 1 . . . . . 58 ALA H . 52035 1 115 . 1 . 1 33 33 ALA CA C 13 52.809 0.03 . 1 . . . . . 58 ALA CA . 52035 1 116 . 1 . 1 33 33 ALA CB C 13 19.083 0.01 . 1 . . . . . 58 ALA CB . 52035 1 117 . 1 . 1 33 33 ALA N N 15 126.195 0.01 . 1 . . . . . 58 ALA N . 52035 1 118 . 1 . 1 34 34 ASN H H 1 8.487 0.00 . 1 . . . . . 59 ASN H . 52035 1 119 . 1 . 1 34 34 ASN CA C 13 53.072 0.05 . 1 . . . . . 59 ASN CA . 52035 1 120 . 1 . 1 34 34 ASN CB C 13 38.840 0.03 . 1 . . . . . 59 ASN CB . 52035 1 121 . 1 . 1 34 34 ASN N N 15 118.104 0.01 . 1 . . . . . 59 ASN N . 52035 1 122 . 1 . 1 35 35 ALA H H 1 8.363 0.00 . 1 . . . . . 60 ALA H . 52035 1 123 . 1 . 1 35 35 ALA CA C 13 52.577 0.07 . 1 . . . . . 60 ALA CA . 52035 1 124 . 1 . 1 35 35 ALA CB C 13 19.201 0.03 . 1 . . . . . 60 ALA CB . 52035 1 125 . 1 . 1 35 35 ALA N N 15 124.514 0.01 . 1 . . . . . 60 ALA N . 52035 1 126 . 1 . 1 36 36 ASN H H 1 8.582 0.00 . 1 . . . . . 61 ASN H . 52035 1 127 . 1 . 1 36 36 ASN CA C 13 51.816 0.00 . 1 . . . . . 61 ASN CA . 52035 1 128 . 1 . 1 36 36 ASN CB C 13 38.705 0.00 . 1 . . . . . 61 ASN CB . 52035 1 129 . 1 . 1 36 36 ASN N N 15 118.917 0.01 . 1 . . . . . 61 ASN N . 52035 1 130 . 1 . 1 37 37 PRO CA C 13 63.773 0.00 . 1 . . . . . 62 PRO CA . 52035 1 131 . 1 . 1 37 37 PRO CB C 13 32.170 0.04 . 1 . . . . . 62 PRO CB . 52035 1 132 . 1 . 1 38 38 SER H H 1 8.507 0.00 . 1 . . . . . 63 SER H . 52035 1 133 . 1 . 1 38 38 SER CA C 13 58.859 0.09 . 1 . . . . . 63 SER CA . 52035 1 134 . 1 . 1 38 38 SER CB C 13 63.506 0.06 . 1 . . . . . 63 SER CB . 52035 1 135 . 1 . 1 38 38 SER N N 15 115.616 0.01 . 1 . . . . . 63 SER N . 52035 1 136 . 1 . 1 39 39 GLN H H 1 8.374 0.00 . 1 . . . . . 64 GLN H . 52035 1 137 . 1 . 1 39 39 GLN CA C 13 55.832 0.01 . 1 . . . . . 64 GLN CA . 52035 1 138 . 1 . 1 39 39 GLN CB C 13 29.320 0.01 . 1 . . . . . 64 GLN CB . 52035 1 139 . 1 . 1 39 39 GLN N N 15 121.979 0.04 . 1 . . . . . 64 GLN N . 52035 1 140 . 1 . 1 40 40 GLN H H 1 8.424 0.00 . 1 . . . . . 65 GLN H . 52035 1 141 . 1 . 1 40 40 GLN CA C 13 56.225 0.21 . 1 . . . . . 65 GLN CA . 52035 1 142 . 1 . 1 40 40 GLN CB C 13 29.418 0.03 . 1 . . . . . 65 GLN CB . 52035 1 143 . 1 . 1 40 40 GLN N N 15 121.769 0.02 . 1 . . . . . 65 GLN N . 52035 1 144 . 1 . 1 41 41 ILE H H 1 8.346 0.00 . 1 . . . . . 66 ILE H . 52035 1 145 . 1 . 1 41 41 ILE CA C 13 61.283 0.02 . 1 . . . . . 66 ILE CA . 52035 1 146 . 1 . 1 41 41 ILE CB C 13 38.359 0.11 . 1 . . . . . 66 ILE CB . 52035 1 147 . 1 . 1 41 41 ILE N N 15 123.196 0.01 . 1 . . . . . 66 ILE N . 52035 1 148 . 1 . 1 42 42 LEU H H 1 8.485 0.00 . 1 . . . . . 67 LEU H . 52035 1 149 . 1 . 1 42 42 LEU CA C 13 55.026 0.08 . 1 . . . . . 67 LEU CA . 52035 1 150 . 1 . 1 42 42 LEU CB C 13 42.272 0.00 . 1 . . . . . 67 LEU CB . 52035 1 151 . 1 . 1 42 42 LEU N N 15 127.076 0.01 . 1 . . . . . 67 LEU N . 52035 1 152 . 1 . 1 43 43 ARG H H 1 8.478 0.00 . 1 . . . . . 68 ARG H . 52035 1 153 . 1 . 1 43 43 ARG CA C 13 55.845 0.10 . 1 . . . . . 68 ARG CA . 52035 1 154 . 1 . 1 43 43 ARG CB C 13 30.928 0.01 . 1 . . . . . 68 ARG CB . 52035 1 155 . 1 . 1 43 43 ARG N N 15 122.912 0.01 . 1 . . . . . 68 ARG N . 52035 1 156 . 1 . 1 44 44 ALA H H 1 8.580 0.00 . 1 . . . . . 69 ALA H . 52035 1 157 . 1 . 1 44 44 ALA CA C 13 52.585 0.02 . 1 . . . . . 69 ALA CA . 52035 1 158 . 1 . 1 44 44 ALA CB C 13 19.207 0.05 . 1 . . . . . 69 ALA CB . 52035 1 159 . 1 . 1 44 44 ALA N N 15 126.225 0.03 . 1 . . . . . 69 ALA N . 52035 1 160 . 1 . 1 45 45 THR H H 1 8.396 0.00 . 1 . . . . . 70 THR H . 52035 1 161 . 1 . 1 45 45 THR CA C 13 62.076 0.09 . 1 . . . . . 70 THR CA . 52035 1 162 . 1 . 1 45 45 THR CB C 13 70.071 0.06 . 1 . . . . . 70 THR CB . 52035 1 163 . 1 . 1 45 45 THR N N 15 113.362 0.01 . 1 . . . . . 70 THR N . 52035 1 164 . 1 . 1 46 46 GLY H H 1 8.606 0.01 . 1 . . . . . 71 GLY H . 52035 1 165 . 1 . 1 46 46 GLY CA C 13 45.400 0.12 . 1 . . . . . 71 GLY CA . 52035 1 166 . 1 . 1 46 46 GLY N N 15 111.283 0.05 . 1 . . . . . 71 GLY N . 52035 1 167 . 1 . 1 47 47 GLY H H 1 8.394 0.00 . 1 . . . . . 72 GLY H . 52035 1 168 . 1 . 1 47 47 GLY CA C 13 45.151 0.05 . 1 . . . . . 72 GLY CA . 52035 1 169 . 1 . 1 47 47 GLY N N 15 108.761 0.00 . 1 . . . . . 72 GLY N . 52035 1 170 . 1 . 1 48 48 GLU H H 1 8.641 0.00 . 1 . . . . . 73 GLU H . 52035 1 171 . 1 . 1 48 48 GLU CA C 13 56.701 0.00 . 1 . . . . . 73 GLU CA . 52035 1 172 . 1 . 1 48 48 GLU CB C 13 30.211 0.07 . 1 . . . . . 73 GLU CB . 52035 1 173 . 1 . 1 48 48 GLU N N 15 120.736 0.01 . 1 . . . . . 73 GLU N . 52035 1 174 . 1 . 1 49 49 LEU H H 1 8.558 0.00 . 1 . . . . . 74 LEU H . 52035 1 175 . 1 . 1 49 49 LEU CA C 13 55.334 0.14 . 1 . . . . . 74 LEU CA . 52035 1 176 . 1 . 1 49 49 LEU CB C 13 42.228 0.03 . 1 . . . . . 74 LEU CB . 52035 1 177 . 1 . 1 49 49 LEU N N 15 123.220 0.02 . 1 . . . . . 74 LEU N . 52035 1 178 . 1 . 1 50 50 SER H H 1 8.499 0.00 . 1 . . . . . 75 SER H . 52035 1 179 . 1 . 1 50 50 SER CA C 13 58.414 0.26 . 1 . . . . . 75 SER CA . 52035 1 180 . 1 . 1 50 50 SER CB C 13 64.011 0.03 . 1 . . . . . 75 SER CB . 52035 1 181 . 1 . 1 50 50 SER N N 15 116.582 0.04 . 1 . . . . . 75 SER N . 52035 1 182 . 1 . 1 51 51 ASP H H 1 8.517 0.00 . 1 . . . . . 76 ASP H . 52035 1 183 . 1 . 1 51 51 ASP CA C 13 54.708 0.04 . 1 . . . . . 76 ASP CA . 52035 1 184 . 1 . 1 51 51 ASP CB C 13 40.912 0.04 . 1 . . . . . 76 ASP CB . 52035 1 185 . 1 . 1 51 51 ASP N N 15 122.596 0.01 . 1 . . . . . 76 ASP N . 52035 1 186 . 1 . 1 52 52 ASN H H 1 8.436 0.00 . 1 . . . . . 77 ASN H . 52035 1 187 . 1 . 1 52 52 ASN CA C 13 53.513 0.00 . 1 . . . . . 77 ASN CA . 52035 1 188 . 1 . 1 52 52 ASN CB C 13 39.043 0.07 . 1 . . . . . 77 ASN CB . 52035 1 189 . 1 . 1 52 52 ASN N N 15 118.733 0.00 . 1 . . . . . 77 ASN N . 52035 1 190 . 1 . 1 53 53 ASP H H 1 8.330 0.00 . 1 . . . . . 78 ASP H . 52035 1 191 . 1 . 1 53 53 ASP CA C 13 54.630 0.08 . 1 . . . . . 78 ASP CA . 52035 1 192 . 1 . 1 53 53 ASP CB C 13 40.713 0.13 . 1 . . . . . 78 ASP CB . 52035 1 193 . 1 . 1 53 53 ASP N N 15 120.573 0.02 . 1 . . . . . 78 ASP N . 52035 1 194 . 1 . 1 54 54 PHE H H 1 8.248 0.00 . 1 . . . . . 79 PHE H . 52035 1 195 . 1 . 1 54 54 PHE CA C 13 58.311 0.07 . 1 . . . . . 79 PHE CA . 52035 1 196 . 1 . 1 54 54 PHE CB C 13 39.159 0.03 . 1 . . . . . 79 PHE CB . 52035 1 197 . 1 . 1 54 54 PHE N N 15 120.728 0.00 . 1 . . . . . 79 PHE N . 52035 1 198 . 1 . 1 55 55 ALA H H 1 8.312 0.00 . 1 . . . . . 80 ALA H . 52035 1 199 . 1 . 1 55 55 ALA CA C 13 52.797 0.03 . 1 . . . . . 80 ALA CA . 52035 1 200 . 1 . 1 55 55 ALA CB C 13 18.989 0.03 . 1 . . . . . 80 ALA CB . 52035 1 201 . 1 . 1 55 55 ALA N N 15 125.256 0.01 . 1 . . . . . 80 ALA N . 52035 1 202 . 1 . 1 56 56 GLY H H 1 7.961 0.00 . 1 . . . . . 81 GLY H . 52035 1 203 . 1 . 1 56 56 GLY CA C 13 45.307 0.05 . 1 . . . . . 81 GLY CA . 52035 1 204 . 1 . 1 56 56 GLY N N 15 107.646 0.01 . 1 . . . . . 81 GLY N . 52035 1 205 . 1 . 1 57 57 VAL H H 1 8.162 0.00 . 1 . . . . . 82 VAL H . 52035 1 206 . 1 . 1 57 57 VAL CA C 13 62.426 0.17 . 1 . . . . . 82 VAL CA . 52035 1 207 . 1 . 1 57 57 VAL CB C 13 32.801 0.07 . 1 . . . . . 82 VAL CB . 52035 1 208 . 1 . 1 57 57 VAL N N 15 119.590 0.00 . 1 . . . . . 82 VAL N . 52035 1 209 . 1 . 1 58 58 SER H H 1 8.680 0.00 . 1 . . . . . 83 SER H . 52035 1 210 . 1 . 1 58 58 SER CA C 13 58.347 0.07 . 1 . . . . . 83 SER CA . 52035 1 211 . 1 . 1 58 58 SER CB C 13 63.813 0.04 . 1 . . . . . 83 SER CB . 52035 1 212 . 1 . 1 58 58 SER N N 15 119.906 0.01 . 1 . . . . . 83 SER N . 52035 1 213 . 1 . 1 59 59 SER H H 1 8.593 0.00 . 1 . . . . . 84 SER H . 52035 1 214 . 1 . 1 59 59 SER CA C 13 58.607 0.06 . 1 . . . . . 84 SER CA . 52035 1 215 . 1 . 1 59 59 SER CB C 13 63.757 0.00 . 1 . . . . . 84 SER CB . 52035 1 216 . 1 . 1 59 59 SER N N 15 118.613 0.02 . 1 . . . . . 84 SER N . 52035 1 217 . 1 . 1 60 60 GLY H H 1 8.667 0.00 . 1 . . . . . 85 GLY H . 52035 1 218 . 1 . 1 60 60 GLY CA C 13 45.284 0.04 . 1 . . . . . 85 GLY CA . 52035 1 219 . 1 . 1 60 60 GLY N N 15 111.823 0.01 . 1 . . . . . 85 GLY N . 52035 1 220 . 1 . 1 61 61 SER H H 1 8.329 0.00 . 1 . . . . . 86 SER H . 52035 1 221 . 1 . 1 61 61 SER CA C 13 58.413 0.03 . 1 . . . . . 86 SER CA . 52035 1 222 . 1 . 1 61 61 SER CB C 13 63.924 0.09 . 1 . . . . . 86 SER CB . 52035 1 223 . 1 . 1 61 61 SER N N 15 115.912 0.01 . 1 . . . . . 86 SER N . 52035 1 224 . 1 . 1 62 62 THR H H 1 8.415 0.00 . 1 . . . . . 87 THR H . 52035 1 225 . 1 . 1 62 62 THR CA C 13 62.256 0.04 . 1 . . . . . 87 THR CA . 52035 1 226 . 1 . 1 62 62 THR CB C 13 69.677 0.01 . 1 . . . . . 87 THR CB . 52035 1 227 . 1 . 1 62 62 THR N N 15 116.922 0.02 . 1 . . . . . 87 THR N . 52035 1 228 . 1 . 1 63 63 ILE H H 1 8.329 0.00 . 1 . . . . . 88 ILE H . 52035 1 229 . 1 . 1 63 63 ILE CA C 13 61.288 0.05 . 1 . . . . . 88 ILE CA . 52035 1 230 . 1 . 1 63 63 ILE CB C 13 38.669 0.02 . 1 . . . . . 88 ILE CB . 52035 1 231 . 1 . 1 63 63 ILE N N 15 124.096 0.01 . 1 . . . . . 88 ILE N . 52035 1 232 . 1 . 1 64 64 THR H H 1 8.448 0.00 . 1 . . . . . 89 THR H . 52035 1 233 . 1 . 1 64 64 THR CA C 13 62.064 0.11 . 1 . . . . . 89 THR CA . 52035 1 234 . 1 . 1 64 64 THR CB C 13 69.626 0.12 . 1 . . . . . 89 THR CB . 52035 1 235 . 1 . 1 64 64 THR N N 15 120.343 0.01 . 1 . . . . . 89 THR N . 52035 1 236 . 1 . 1 65 65 ARG H H 1 8.514 0.00 . 1 . . . . . 90 ARG H . 52035 1 237 . 1 . 1 65 65 ARG CA C 13 55.770 0.03 . 1 . . . . . 90 ARG CA . 52035 1 238 . 1 . 1 65 65 ARG CB C 13 31.023 0.04 . 1 . . . . . 90 ARG CB . 52035 1 239 . 1 . 1 65 65 ARG N N 15 124.872 0.02 . 1 . . . . . 90 ARG N . 52035 1 240 . 1 . 1 66 66 ALA H H 1 8.491 0.00 . 1 . . . . . 91 ALA H . 52035 1 241 . 1 . 1 66 66 ALA CA C 13 52.312 0.00 . 1 . . . . . 91 ALA CA . 52035 1 242 . 1 . 1 66 66 ALA CB C 13 19.109 0.01 . 1 . . . . . 91 ALA CB . 52035 1 243 . 1 . 1 66 66 ALA N N 15 126.310 0.03 . 1 . . . . . 91 ALA N . 52035 1 244 . 1 . 1 67 67 ILE H H 1 8.360 0.00 . 1 . . . . . 92 ILE H . 52035 1 245 . 1 . 1 67 67 ILE CA C 13 60.887 0.01 . 1 . . . . . 92 ILE CA . 52035 1 246 . 1 . 1 67 67 ILE CB C 13 38.624 0.08 . 1 . . . . . 92 ILE CB . 52035 1 247 . 1 . 1 67 67 ILE N N 15 121.326 0.01 . 1 . . . . . 92 ILE N . 52035 1 248 . 1 . 1 68 68 LEU H H 1 8.617 0.00 . 1 . . . . . 93 LEU H . 52035 1 249 . 1 . 1 68 68 LEU CA C 13 52.874 0.00 . 1 . . . . . 93 LEU CA . 52035 1 250 . 1 . 1 68 68 LEU CB C 13 41.437 0.00 . 1 . . . . . 93 LEU CB . 52035 1 251 . 1 . 1 68 68 LEU N N 15 128.795 0.01 . 1 . . . . . 93 LEU N . 52035 1 252 . 1 . 1 69 69 PRO CA C 13 62.831 0.00 . 1 . . . . . 94 PRO CA . 52035 1 253 . 1 . 1 69 69 PRO CB C 13 31.950 0.15 . 1 . . . . . 94 PRO CB . 52035 1 254 . 1 . 1 70 70 ASN H H 1 8.606 0.00 . 1 . . . . . 95 ASN H . 52035 1 255 . 1 . 1 70 70 ASN CA C 13 53.349 0.07 . 1 . . . . . 95 ASN CA . 52035 1 256 . 1 . 1 70 70 ASN CB C 13 38.729 0.10 . 1 . . . . . 95 ASN CB . 52035 1 257 . 1 . 1 70 70 ASN N N 15 118.453 0.02 . 1 . . . . . 95 ASN N . 52035 1 258 . 1 . 1 71 71 GLY H H 1 8.493 0.00 . 1 . . . . . 96 GLY H . 52035 1 259 . 1 . 1 71 71 GLY CA C 13 45.318 0.03 . 1 . . . . . 96 GLY CA . 52035 1 260 . 1 . 1 71 71 GLY N N 15 109.764 0.01 . 1 . . . . . 96 GLY N . 52035 1 261 . 1 . 1 72 72 ASP H H 1 8.332 0.00 . 1 . . . . . 97 ASP H . 52035 1 262 . 1 . 1 72 72 ASP CA C 13 54.228 0.00 . 1 . . . . . 97 ASP CA . 52035 1 263 . 1 . 1 72 72 ASP CB C 13 41.106 0.01 . 1 . . . . . 97 ASP CB . 52035 1 264 . 1 . 1 72 72 ASP N N 15 120.611 0.03 . 1 . . . . . 97 ASP N . 52035 1 265 . 1 . 1 73 73 LEU H H 1 8.315 0.00 . 1 . . . . . 98 LEU H . 52035 1 266 . 1 . 1 73 73 LEU CA C 13 53.411 0.00 . 1 . . . . . 98 LEU CA . 52035 1 267 . 1 . 1 73 73 LEU CB C 13 41.435 0.00 . 1 . . . . . 98 LEU CB . 52035 1 268 . 1 . 1 73 73 LEU N N 15 123.316 0.02 . 1 . . . . . 98 LEU N . 52035 1 269 . 1 . 1 74 74 PRO CA C 13 63.376 0.04 . 1 . . . . . 99 PRO CA . 52035 1 270 . 1 . 1 74 74 PRO CB C 13 32.112 0.03 . 1 . . . . . 99 PRO CB . 52035 1 271 . 1 . 1 75 75 GLY H H 1 8.593 0.00 . 1 . . . . . 100 GLY H . 52035 1 272 . 1 . 1 75 75 GLY CA C 13 45.169 0.10 . 1 . . . . . 100 GLY CA . 52035 1 273 . 1 . 1 75 75 GLY N N 15 109.171 0.01 . 1 . . . . . 100 GLY N . 52035 1 274 . 1 . 1 76 76 LEU H H 1 8.279 0.00 . 1 . . . . . 101 LEU H . 52035 1 275 . 1 . 1 76 76 LEU CA C 13 55.235 0.04 . 1 . . . . . 101 LEU CA . 52035 1 276 . 1 . 1 76 76 LEU CB C 13 42.564 0.15 . 1 . . . . . 101 LEU CB . 52035 1 277 . 1 . 1 76 76 LEU N N 15 121.694 0.05 . 1 . . . . . 101 LEU N . 52035 1 278 . 1 . 1 77 77 SER H H 1 8.510 0.00 . 1 . . . . . 102 SER H . 52035 1 279 . 1 . 1 77 77 SER CA C 13 58.529 0.00 . 1 . . . . . 102 SER CA . 52035 1 280 . 1 . 1 77 77 SER CB C 13 63.658 0.08 . 1 . . . . . 102 SER CB . 52035 1 281 . 1 . 1 77 77 SER N N 15 116.444 0.00 . 1 . . . . . 102 SER N . 52035 1 282 . 1 . 1 78 78 ASN H H 1 8.619 0.00 . 1 . . . . . 103 ASN H . 52035 1 283 . 1 . 1 78 78 ASN CA C 13 53.379 0.07 . 1 . . . . . 103 ASN CA . 52035 1 284 . 1 . 1 78 78 ASN CB C 13 38.801 0.02 . 1 . . . . . 103 ASN CB . 52035 1 285 . 1 . 1 78 78 ASN N N 15 121.122 0.01 . 1 . . . . . 103 ASN N . 52035 1 286 . 1 . 1 79 79 THR H H 1 8.302 0.00 . 1 . . . . . 104 THR H . 52035 1 287 . 1 . 1 79 79 THR CA C 13 62.266 0.06 . 1 . . . . . 104 THR CA . 52035 1 288 . 1 . 1 79 79 THR CB C 13 69.614 0.05 . 1 . . . . . 104 THR CB . 52035 1 289 . 1 . 1 79 79 THR N N 15 114.446 0.01 . 1 . . . . . 104 THR N . 52035 1 290 . 1 . 1 80 80 LEU H H 1 8.383 0.00 . 1 . . . . . 105 LEU H . 52035 1 291 . 1 . 1 80 80 LEU CA C 13 55.468 0.09 . 1 . . . . . 105 LEU CA . 52035 1 292 . 1 . 1 80 80 LEU CB C 13 42.112 0.21 . 1 . . . . . 105 LEU CB . 52035 1 293 . 1 . 1 80 80 LEU N N 15 124.056 0.02 . 1 . . . . . 105 LEU N . 52035 1 294 . 1 . 1 81 81 GLY H H 1 8.504 0.00 . 1 . . . . . 106 GLY H . 52035 1 295 . 1 . 1 81 81 GLY CA C 13 45.229 0.03 . 1 . . . . . 106 GLY CA . 52035 1 296 . 1 . 1 81 81 GLY N N 15 109.516 0.00 . 1 . . . . . 106 GLY N . 52035 1 297 . 1 . 1 82 82 ASN H H 1 8.432 0.00 . 1 . . . . . 107 ASN H . 52035 1 298 . 1 . 1 82 82 ASN CA C 13 53.166 0.02 . 1 . . . . . 107 ASN CA . 52035 1 299 . 1 . 1 82 82 ASN CB C 13 38.812 0.00 . 1 . . . . . 107 ASN CB . 52035 1 300 . 1 . 1 82 82 ASN N N 15 118.816 0.00 . 1 . . . . . 107 ASN N . 52035 1 301 . 1 . 1 83 83 ASN H H 1 8.661 0.00 . 1 . . . . . 108 ASN H . 52035 1 302 . 1 . 1 83 83 ASN CA C 13 53.370 0.01 . 1 . . . . . 108 ASN CA . 52035 1 303 . 1 . 1 83 83 ASN CB C 13 38.745 0.09 . 1 . . . . . 108 ASN CB . 52035 1 304 . 1 . 1 83 83 ASN N N 15 119.721 0.00 . 1 . . . . . 108 ASN N . 52035 1 305 . 1 . 1 84 84 SER H H 1 8.464 0.00 . 1 . . . . . 109 SER H . 52035 1 306 . 1 . 1 84 84 SER CA C 13 59.069 0.13 . 1 . . . . . 109 SER CA . 52035 1 307 . 1 . 1 84 84 SER CB C 13 63.583 0.03 . 1 . . . . . 109 SER CB . 52035 1 308 . 1 . 1 84 84 SER N N 15 116.536 0.01 . 1 . . . . . 109 SER N . 52035 1 309 . 1 . 1 85 85 ALA H H 1 8.462 0.00 . 1 . . . . . 110 ALA H . 52035 1 310 . 1 . 1 85 85 ALA CA C 13 52.855 0.03 . 1 . . . . . 110 ALA CA . 52035 1 311 . 1 . 1 85 85 ALA CB C 13 19.040 0.02 . 1 . . . . . 110 ALA CB . 52035 1 312 . 1 . 1 85 85 ALA N N 15 125.665 0.01 . 1 . . . . . 110 ALA N . 52035 1 313 . 1 . 1 86 86 GLY H H 1 8.392 0.00 . 1 . . . . . 111 GLY H . 52035 1 314 . 1 . 1 86 86 GLY CA C 13 45.249 0.08 . 1 . . . . . 111 GLY CA . 52035 1 315 . 1 . 1 86 86 GLY N N 15 107.822 0.01 . 1 . . . . . 111 GLY N . 52035 1 316 . 1 . 1 87 87 LEU H H 1 8.284 0.00 . 1 . . . . . 112 LEU H . 52035 1 317 . 1 . 1 87 87 LEU CA C 13 55.285 0.03 . 1 . . . . . 112 LEU CA . 52035 1 318 . 1 . 1 87 87 LEU CB C 13 42.165 0.18 . 1 . . . . . 112 LEU CB . 52035 1 319 . 1 . 1 87 87 LEU N N 15 121.562 0.00 . 1 . . . . . 112 LEU N . 52035 1 320 . 1 . 1 88 88 GLY H H 1 8.630 0.00 . 1 . . . . . 113 GLY H . 52035 1 321 . 1 . 1 88 88 GLY CA C 13 45.217 0.04 . 1 . . . . . 113 GLY CA . 52035 1 322 . 1 . 1 88 88 GLY N N 15 109.891 0.01 . 1 . . . . . 113 GLY N . 52035 1 323 . 1 . 1 89 89 ALA H H 1 8.402 0.00 . 1 . . . . . 114 ALA H . 52035 1 324 . 1 . 1 89 89 ALA CA C 13 52.883 0.03 . 1 . . . . . 114 ALA CA . 52035 1 325 . 1 . 1 89 89 ALA CB C 13 19.128 0.03 . 1 . . . . . 114 ALA CB . 52035 1 326 . 1 . 1 89 89 ALA N N 15 124.098 0.01 . 1 . . . . . 114 ALA N . 52035 1 327 . 1 . 1 90 90 GLY H H 1 8.593 0.00 . 1 . . . . . 115 GLY H . 52035 1 328 . 1 . 1 90 90 GLY CA C 13 45.273 0.03 . 1 . . . . . 115 GLY CA . 52035 1 329 . 1 . 1 90 90 GLY N N 15 108.435 0.01 . 1 . . . . . 115 GLY N . 52035 1 330 . 1 . 1 91 91 ALA H H 1 8.220 0.00 . 1 . . . . . 116 ALA H . 52035 1 331 . 1 . 1 91 91 ALA CA C 13 52.644 0.01 . 1 . . . . . 116 ALA CA . 52035 1 332 . 1 . 1 91 91 ALA CB C 13 19.181 0.02 . 1 . . . . . 116 ALA CB . 52035 1 333 . 1 . 1 91 91 ALA N N 15 123.925 0.03 . 1 . . . . . 116 ALA N . 52035 1 334 . 1 . 1 92 92 ALA H H 1 8.423 0.00 . 1 . . . . . 117 ALA H . 52035 1 335 . 1 . 1 92 92 ALA CA C 13 52.459 0.10 . 1 . . . . . 117 ALA CA . 52035 1 336 . 1 . 1 92 92 ALA CB C 13 18.994 0.05 . 1 . . . . . 117 ALA CB . 52035 1 337 . 1 . 1 92 92 ALA N N 15 123.346 0.00 . 1 . . . . . 117 ALA N . 52035 1 338 . 1 . 1 93 93 ALA H H 1 8.346 0.00 . 1 . . . . . 118 ALA H . 52035 1 339 . 1 . 1 93 93 ALA CA C 13 52.716 0.08 . 1 . . . . . 118 ALA CA . 52035 1 340 . 1 . 1 93 93 ALA CB C 13 19.052 0.02 . 1 . . . . . 118 ALA CB . 52035 1 341 . 1 . 1 93 93 ALA N N 15 123.269 0.01 . 1 . . . . . 118 ALA N . 52035 1 342 . 1 . 1 94 94 GLY H H 1 8.434 0.00 . 1 . . . . . 119 GLY H . 52035 1 343 . 1 . 1 94 94 GLY CA C 13 45.172 0.04 . 1 . . . . . 119 GLY CA . 52035 1 344 . 1 . 1 94 94 GLY N N 15 108.013 0.01 . 1 . . . . . 119 GLY N . 52035 1 345 . 1 . 1 95 95 HIS H H 1 8.289 0.00 . 1 . . . . . 120 HIS H . 52035 1 346 . 1 . 1 95 95 HIS CA C 13 56.233 0.04 . 1 . . . . . 120 HIS CA . 52035 1 347 . 1 . 1 95 95 HIS CB C 13 30.629 0.02 . 1 . . . . . 120 HIS CB . 52035 1 348 . 1 . 1 95 95 HIS N N 15 119.492 0.01 . 1 . . . . . 120 HIS N . 52035 1 349 . 1 . 1 96 96 ALA H H 1 8.545 0.00 . 1 . . . . . 121 ALA H . 52035 1 350 . 1 . 1 96 96 ALA CA C 13 52.665 0.04 . 1 . . . . . 121 ALA CA . 52035 1 351 . 1 . 1 96 96 ALA CB C 13 19.075 0.01 . 1 . . . . . 121 ALA CB . 52035 1 352 . 1 . 1 96 96 ALA N N 15 125.989 0.01 . 1 . . . . . 121 ALA N . 52035 1 353 . 1 . 1 97 97 SER H H 1 8.586 0.00 . 1 . . . . . 122 SER H . 52035 1 354 . 1 . 1 97 97 SER CA C 13 58.703 0.09 . 1 . . . . . 122 SER CA . 52035 1 355 . 1 . 1 97 97 SER CB C 13 63.862 0.02 . 1 . . . . . 122 SER CB . 52035 1 356 . 1 . 1 97 97 SER N N 15 115.690 0.01 . 1 . . . . . 122 SER N . 52035 1 357 . 1 . 1 98 98 GLY H H 1 8.564 0.00 . 1 . . . . . 123 GLY H . 52035 1 358 . 1 . 1 98 98 GLY CA C 13 45.424 0.01 . 1 . . . . . 123 GLY CA . 52035 1 359 . 1 . 1 98 98 GLY N N 15 110.856 0.01 . 1 . . . . . 123 GLY N . 52035 1 360 . 1 . 1 99 99 ASN H H 1 8.441 0.00 . 1 . . . . . 124 ASN H . 52035 1 361 . 1 . 1 99 99 ASN CA C 13 53.321 0.19 . 1 . . . . . 124 ASN CA . 52035 1 362 . 1 . 1 99 99 ASN CB C 13 39.008 0.07 . 1 . . . . . 124 ASN CB . 52035 1 363 . 1 . 1 99 99 ASN N N 15 118.820 0.02 . 1 . . . . . 124 ASN N . 52035 1 364 . 1 . 1 100 100 SER H H 1 8.528 0.00 . 1 . . . . . 125 SER H . 52035 1 365 . 1 . 1 100 100 SER CA C 13 58.850 0.16 . 1 . . . . . 125 SER CA . 52035 1 366 . 1 . 1 100 100 SER CB C 13 63.674 0.08 . 1 . . . . . 125 SER CB . 52035 1 367 . 1 . 1 100 100 SER N N 15 116.714 0.02 . 1 . . . . . 125 SER N . 52035 1 368 . 1 . 1 101 101 LEU H H 1 8.511 0.00 . 1 . . . . . 126 LEU H . 52035 1 369 . 1 . 1 101 101 LEU CA C 13 55.415 0.07 . 1 . . . . . 126 LEU CA . 52035 1 370 . 1 . 1 101 101 LEU CB C 13 42.042 0.05 . 1 . . . . . 126 LEU CB . 52035 1 371 . 1 . 1 101 101 LEU N N 15 124.020 0.02 . 1 . . . . . 126 LEU N . 52035 1 372 . 1 . 1 102 102 GLY H H 1 8.525 0.00 . 1 . . . . . 127 GLY H . 52035 1 373 . 1 . 1 102 102 GLY CA C 13 45.429 0.04 . 1 . . . . . 127 GLY CA . 52035 1 374 . 1 . 1 102 102 GLY N N 15 109.578 0.00 . 1 . . . . . 127 GLY N . 52035 1 375 . 1 . 1 103 103 GLY H H 1 8.469 0.00 . 1 . . . . . 128 GLY H . 52035 1 376 . 1 . 1 103 103 GLY CA C 13 45.141 0.03 . 1 . . . . . 128 GLY CA . 52035 1 377 . 1 . 1 103 103 GLY N N 15 109.134 0.00 . 1 . . . . . 128 GLY N . 52035 1 378 . 1 . 1 104 104 GLN H H 1 8.397 0.00 . 1 . . . . . 129 GLN H . 52035 1 379 . 1 . 1 104 104 GLN CA C 13 55.594 0.14 . 1 . . . . . 129 GLN CA . 52035 1 380 . 1 . 1 104 104 GLN CB C 13 29.470 0.02 . 1 . . . . . 129 GLN CB . 52035 1 381 . 1 . 1 104 104 GLN N N 15 120.056 0.00 . 1 . . . . . 129 GLN N . 52035 1 382 . 1 . 1 105 105 ILE H H 1 8.497 0.00 . 1 . . . . . 130 ILE H . 52035 1 383 . 1 . 1 105 105 ILE CA C 13 61.373 0.21 . 1 . . . . . 130 ILE CA . 52035 1 384 . 1 . 1 105 105 ILE CB C 13 38.711 0.06 . 1 . . . . . 130 ILE CB . 52035 1 385 . 1 . 1 105 105 ILE N N 15 123.014 0.03 . 1 . . . . . 130 ILE N . 52035 1 386 . 1 . 1 106 106 SER H H 1 8.652 0.00 . 1 . . . . . 131 SER H . 52035 1 387 . 1 . 1 106 106 SER CA C 13 58.679 0.19 . 1 . . . . . 131 SER CA . 52035 1 388 . 1 . 1 106 106 SER CB C 13 63.815 0.05 . 1 . . . . . 131 SER CB . 52035 1 389 . 1 . 1 106 106 SER N N 15 120.813 0.01 . 1 . . . . . 131 SER N . 52035 1 390 . 1 . 1 107 107 GLY H H 1 8.866 0.00 . 1 . . . . . 132 GLY H . 52035 1 391 . 1 . 1 107 107 GLY CA C 13 45.356 0.01 . 1 . . . . . 132 GLY CA . 52035 1 392 . 1 . 1 107 107 GLY N N 15 111.861 0.01 . 1 . . . . . 132 GLY N . 52035 1 393 . 1 . 1 108 108 SER H H 1 8.334 0.00 . 1 . . . . . 133 SER H . 52035 1 394 . 1 . 1 108 108 SER CA C 13 58.389 0.04 . 1 . . . . . 133 SER CA . 52035 1 395 . 1 . 1 108 108 SER CB C 13 63.845 0.02 . 1 . . . . . 133 SER CB . 52035 1 396 . 1 . 1 108 108 SER N N 15 115.816 0.02 . 1 . . . . . 133 SER N . 52035 1 397 . 1 . 1 109 109 ILE H H 1 8.382 0.00 . 1 . . . . . 134 ILE H . 52035 1 398 . 1 . 1 109 109 ILE CA C 13 61.368 0.10 . 1 . . . . . 134 ILE CA . 52035 1 399 . 1 . 1 109 109 ILE CB C 13 38.784 0.02 . 1 . . . . . 134 ILE CB . 52035 1 400 . 1 . 1 109 109 ILE N N 15 122.833 0.03 . 1 . . . . . 134 ILE N . 52035 1 401 . 1 . 1 110 110 GLU H H 1 8.640 0.00 . 1 . . . . . 135 GLU H . 52035 1 402 . 1 . 1 110 110 GLU CA C 13 56.596 0.01 . 1 . . . . . 135 GLU CA . 52035 1 403 . 1 . 1 110 110 GLU CB C 13 30.107 0.00 . 1 . . . . . 135 GLU CB . 52035 1 404 . 1 . 1 110 110 GLU N N 15 125.474 0.02 . 1 . . . . . 135 GLU N . 52035 1 405 . 1 . 1 111 111 ARG H H 1 8.603 0.00 . 1 . . . . . 136 ARG H . 52035 1 406 . 1 . 1 111 111 ARG CA C 13 56.495 0.30 . 1 . . . . . 136 ARG CA . 52035 1 407 . 1 . 1 111 111 ARG CB C 13 30.734 0.12 . 1 . . . . . 136 ARG CB . 52035 1 408 . 1 . 1 111 111 ARG N N 15 123.252 0.00 . 1 . . . . . 136 ARG N . 52035 1 409 . 1 . 1 112 112 GLY H H 1 8.551 0.00 . 1 . . . . . 137 GLY H . 52035 1 410 . 1 . 1 112 112 GLY CA C 13 45.097 0.03 . 1 . . . . . 137 GLY CA . 52035 1 411 . 1 . 1 112 112 GLY N N 15 109.808 0.04 . 1 . . . . . 137 GLY N . 52035 1 412 . 1 . 1 113 113 LEU H H 1 8.232 0.00 . 1 . . . . . 138 LEU H . 52035 1 413 . 1 . 1 113 113 LEU CA C 13 54.658 0.07 . 1 . . . . . 138 LEU CA . 52035 1 414 . 1 . 1 113 113 LEU CB C 13 42.619 0.23 . 1 . . . . . 138 LEU CB . 52035 1 415 . 1 . 1 113 113 LEU N N 15 121.580 0.04 . 1 . . . . . 138 LEU N . 52035 1 416 . 1 . 1 114 114 ALA H H 1 8.412 0.00 . 1 . . . . . 139 ALA H . 52035 1 417 . 1 . 1 114 114 ALA CA C 13 50.848 0.00 . 1 . . . . . 139 ALA CA . 52035 1 418 . 1 . 1 114 114 ALA CB C 13 17.680 0.00 . 1 . . . . . 139 ALA CB . 52035 1 419 . 1 . 1 114 114 ALA N N 15 126.625 0.02 . 1 . . . . . 139 ALA N . 52035 1 420 . 1 . 1 115 115 PRO CA C 13 62.891 0.04 . 1 . . . . . 140 PRO CA . 52035 1 421 . 1 . 1 115 115 PRO CB C 13 32.017 0.18 . 1 . . . . . 140 PRO CB . 52035 1 422 . 1 . 1 116 116 LEU H H 1 8.553 0.00 . 1 . . . . . 141 LEU H . 52035 1 423 . 1 . 1 116 116 LEU CA C 13 55.308 0.07 . 1 . . . . . 141 LEU CA . 52035 1 424 . 1 . 1 116 116 LEU CB C 13 42.321 0.06 . 1 . . . . . 141 LEU CB . 52035 1 425 . 1 . 1 116 116 LEU N N 15 122.634 0.04 . 1 . . . . . 141 LEU N . 52035 1 426 . 1 . 1 117 117 ASN H H 1 8.567 0.00 . 1 . . . . . 142 ASN H . 52035 1 427 . 1 . 1 117 117 ASN CA C 13 52.877 0.01 . 1 . . . . . 142 ASN CA . 52035 1 428 . 1 . 1 117 117 ASN CB C 13 38.908 0.04 . 1 . . . . . 142 ASN CB . 52035 1 429 . 1 . 1 117 117 ASN N N 15 119.119 0.01 . 1 . . . . . 142 ASN N . 52035 1 430 . 1 . 1 118 118 ASN H H 1 8.536 0.00 . 1 . . . . . 143 ASN H . 52035 1 431 . 1 . 1 118 118 ASN CA C 13 53.176 0.02 . 1 . . . . . 143 ASN CA . 52035 1 432 . 1 . 1 118 118 ASN CB C 13 38.677 0.07 . 1 . . . . . 143 ASN CB . 52035 1 433 . 1 . 1 118 118 ASN N N 15 119.344 0.02 . 1 . . . . . 143 ASN N . 52035 1 434 . 1 . 1 119 119 ILE H H 1 8.242 0.00 . 1 . . . . . 144 ILE H . 52035 1 435 . 1 . 1 119 119 ILE CA C 13 61.766 0.10 . 1 . . . . . 144 ILE CA . 52035 1 436 . 1 . 1 119 119 ILE CB C 13 38.375 0.04 . 1 . . . . . 144 ILE CB . 52035 1 437 . 1 . 1 119 119 ILE N N 15 121.119 0.02 . 1 . . . . . 144 ILE N . 52035 1 438 . 1 . 1 120 120 GLY H H 1 8.617 0.00 . 1 . . . . . 145 GLY H . 52035 1 439 . 1 . 1 120 120 GLY CA C 13 45.360 0.02 . 1 . . . . . 145 GLY CA . 52035 1 440 . 1 . 1 120 120 GLY N N 15 112.782 0.01 . 1 . . . . . 145 GLY N . 52035 1 441 . 1 . 1 121 121 ALA H H 1 8.214 0.00 . 1 . . . . . 146 ALA H . 52035 1 442 . 1 . 1 121 121 ALA CA C 13 52.555 0.05 . 1 . . . . . 146 ALA CA . 52035 1 443 . 1 . 1 121 121 ALA CB C 13 19.191 0.08 . 1 . . . . . 146 ALA CB . 52035 1 444 . 1 . 1 121 121 ALA N N 15 123.742 0.00 . 1 . . . . . 146 ALA N . 52035 1 445 . 1 . 1 122 122 MET H H 1 8.454 0.00 . 1 . . . . . 147 MET H . 52035 1 446 . 1 . 1 122 122 MET CA C 13 55.563 0.07 . 1 . . . . . 147 MET CA . 52035 1 447 . 1 . 1 122 122 MET CB C 13 32.713 0.14 . 1 . . . . . 147 MET CB . 52035 1 448 . 1 . 1 122 122 MET N N 15 119.211 0.02 . 1 . . . . . 147 MET N . 52035 1 449 . 1 . 1 123 123 MET H H 1 8.462 0.00 . 1 . . . . . 148 MET H . 52035 1 450 . 1 . 1 123 123 MET CA C 13 55.752 0.18 . 1 . . . . . 148 MET CA . 52035 1 451 . 1 . 1 123 123 MET CB C 13 32.584 0.05 . 1 . . . . . 148 MET CB . 52035 1 452 . 1 . 1 123 123 MET N N 15 121.567 0.00 . 1 . . . . . 148 MET N . 52035 1 453 . 1 . 1 124 124 GLY H H 1 8.542 0.00 . 1 . . . . . 149 GLY H . 52035 1 454 . 1 . 1 124 124 GLY CA C 13 45.109 0.04 . 1 . . . . . 149 GLY CA . 52035 1 455 . 1 . 1 124 124 GLY N N 15 110.444 0.02 . 1 . . . . . 149 GLY N . 52035 1 456 . 1 . 1 125 125 VAL H H 1 8.134 0.00 . 1 . . . . . 150 VAL H . 52035 1 457 . 1 . 1 125 125 VAL CA C 13 62.202 0.04 . 1 . . . . . 150 VAL CA . 52035 1 458 . 1 . 1 125 125 VAL CB C 13 32.701 0.03 . 1 . . . . . 150 VAL CB . 52035 1 459 . 1 . 1 125 125 VAL N N 15 119.825 0.02 . 1 . . . . . 150 VAL N . 52035 1 460 . 1 . 1 126 126 GLN H H 1 8.654 0.00 . 1 . . . . . 151 GLN H . 52035 1 461 . 1 . 1 126 126 GLN CA C 13 53.402 0.00 . 1 . . . . . 151 GLN CA . 52035 1 462 . 1 . 1 126 126 GLN CB C 13 28.899 0.00 . 1 . . . . . 151 GLN CB . 52035 1 463 . 1 . 1 126 126 GLN N N 15 126.414 0.00 . 1 . . . . . 151 GLN N . 52035 1 464 . 1 . 1 127 127 PRO CA C 13 63.303 0.01 . 1 . . . . . 152 PRO CA . 52035 1 465 . 1 . 1 127 127 PRO CB C 13 31.542 0.05 . 1 . . . . . 152 PRO CB . 52035 1 466 . 1 . 1 128 128 TRP H H 1 7.585 0.00 . 1 . . . . . 153 TRP H . 52035 1 467 . 1 . 1 128 128 TRP HE1 H 1 10.143 0.00 . 1 . . . . . 153 TRP HE1 . 52035 1 468 . 1 . 1 128 128 TRP CA C 13 58.388 0.00 . 1 . . . . . 153 TRP CA . 52035 1 469 . 1 . 1 128 128 TRP CB C 13 29.854 0.00 . 1 . . . . . 153 TRP CB . 52035 1 470 . 1 . 1 128 128 TRP N N 15 125.740 0.01 . 1 . . . . . 153 TRP N . 52035 1 471 . 1 . 1 128 128 TRP NE1 N 15 129.037 0.03 . 1 . . . . . 153 TRP NE1 . 52035 1 stop_ save_