data_27342 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27342 _Entry.Title ; Backbone assignments for the N-terminal domain of VirB10 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-12-19 _Entry.Accession_date 2017-12-19 _Entry.Last_release_date 2017-12-21 _Entry.Original_release_date 2017-12-21 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 'Backbone resonance assignments and {1H}-15N heteronuclear NOE values for the N-terminal domain of VirB10 (residues 85-182).' _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 Luciana Oliveira . C. . . 27342 2 Roberto Salinas . K. . . 27342 3 Chuck Farah . S. . . 27342 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27342 heteronucl_NOEs 1 27342 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 373 27342 '15N chemical shifts' 82 27342 '1H chemical shifts' 82 27342 'heteronuclear NOE values' 62 27342 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 . . 2018-12-11 2017-12-19 update BMRB 'update entry citation' 27342 1 . . 2018-10-23 2017-12-19 original author 'original release' 27342 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27342 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30349081 _Citation.Full_citation . _Citation.Title ; Cryo-EM structure of the bacteria-killing type IV secretion system core complex from Xanthomonas citri ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Microbiol.' _Citation.Journal_name_full . _Citation.Journal_volume 3 _Citation.Journal_issue 12 _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 1429 _Citation.Page_last 1440 _Citation.Year 2018 _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 German Sgro . G. . . 27342 1 2 Tiago Costa . . . . 27342 1 3 Willian Cenens . . . . 27342 1 4 Diorge Souza . P. . . 27342 1 5 Alexandre Cassago . . . . 27342 1 6 Luciana Oliveira . C. . . 27342 1 7 Roberto Salinas . K. . . 27342 1 8 Rodrigo Portugal . V. . . 27342 1 9 Chuck Farah . S. . . 27342 1 10 Gabriel Waksman . . . . 27342 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID T4SS 27342 1 VirB10 27342 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27342 _Assembly.ID 1 _Assembly.Name VirB10NT _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 VirB10NT 1 $VirB10NT A . yes 'partially disordered' no no . . . 27342 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_VirB10NT _Entity.Sf_category entity _Entity.Sf_framecode VirB10NT _Entity.Entry_ID 27342 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name VirB10NT _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 ; GSHMQSGEDSAPPKPRTETV VAPALPQSMTAPVEEAPVPL AQQPSLPPLPPMPTDNSEEV SSAPERQRGPTLLERRILAE SAANGGGVPGQLGAQPAPTQ ED ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 85, Q 86, S 87, G 88, E 89, D ; _Entity.Polymer_author_seq_details 'The 4 first Residues (GSHM) represent a reminiscent non-native fragment from the affinity tag.' _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 102 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment ViB10NT _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_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 yes REF WP_005914234.1 . 'VirB10 protein' . . . . . . . . . . . . . . 27342 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'VirB10 forms part of core complex in Type IV secretion system (T4SS)' 27342 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 81 GLY . 27342 1 2 82 SER . 27342 1 3 83 HIS . 27342 1 4 84 MET . 27342 1 5 85 GLN . 27342 1 6 86 SER . 27342 1 7 87 GLY . 27342 1 8 88 GLU . 27342 1 9 89 ASP . 27342 1 10 90 SER . 27342 1 11 91 ALA . 27342 1 12 92 PRO . 27342 1 13 93 PRO . 27342 1 14 94 LYS . 27342 1 15 95 PRO . 27342 1 16 96 ARG . 27342 1 17 97 THR . 27342 1 18 98 GLU . 27342 1 19 99 THR . 27342 1 20 100 VAL . 27342 1 21 101 VAL . 27342 1 22 102 ALA . 27342 1 23 103 PRO . 27342 1 24 104 ALA . 27342 1 25 105 LEU . 27342 1 26 106 PRO . 27342 1 27 107 GLN . 27342 1 28 108 SER . 27342 1 29 109 MET . 27342 1 30 110 THR . 27342 1 31 111 ALA . 27342 1 32 112 PRO . 27342 1 33 113 VAL . 27342 1 34 114 GLU . 27342 1 35 115 GLU . 27342 1 36 116 ALA . 27342 1 37 117 PRO . 27342 1 38 118 VAL . 27342 1 39 119 PRO . 27342 1 40 120 LEU . 27342 1 41 121 ALA . 27342 1 42 122 GLN . 27342 1 43 123 GLN . 27342 1 44 124 PRO . 27342 1 45 125 SER . 27342 1 46 126 LEU . 27342 1 47 127 PRO . 27342 1 48 128 PRO . 27342 1 49 129 LEU . 27342 1 50 130 PRO . 27342 1 51 131 PRO . 27342 1 52 132 MET . 27342 1 53 133 PRO . 27342 1 54 134 THR . 27342 1 55 135 ASP . 27342 1 56 136 ASN . 27342 1 57 137 SER . 27342 1 58 138 GLU . 27342 1 59 139 GLU . 27342 1 60 140 VAL . 27342 1 61 141 SER . 27342 1 62 142 SER . 27342 1 63 143 ALA . 27342 1 64 144 PRO . 27342 1 65 145 GLU . 27342 1 66 146 ARG . 27342 1 67 147 GLN . 27342 1 68 148 ARG . 27342 1 69 149 GLY . 27342 1 70 150 PRO . 27342 1 71 151 THR . 27342 1 72 152 LEU . 27342 1 73 153 LEU . 27342 1 74 154 GLU . 27342 1 75 155 ARG . 27342 1 76 156 ARG . 27342 1 77 157 ILE . 27342 1 78 158 LEU . 27342 1 79 159 ALA . 27342 1 80 160 GLU . 27342 1 81 161 SER . 27342 1 82 162 ALA . 27342 1 83 163 ALA . 27342 1 84 164 ASN . 27342 1 85 165 GLY . 27342 1 86 166 GLY . 27342 1 87 167 GLY . 27342 1 88 168 VAL . 27342 1 89 169 PRO . 27342 1 90 170 GLY . 27342 1 91 171 GLN . 27342 1 92 172 LEU . 27342 1 93 173 GLY . 27342 1 94 174 ALA . 27342 1 95 175 GLN . 27342 1 96 176 PRO . 27342 1 97 177 ALA . 27342 1 98 178 PRO . 27342 1 99 179 THR . 27342 1 100 180 GLN . 27342 1 101 181 GLU . 27342 1 102 182 ASP . 27342 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27342 1 . SER 2 2 27342 1 . HIS 3 3 27342 1 . MET 4 4 27342 1 . GLN 5 5 27342 1 . SER 6 6 27342 1 . GLY 7 7 27342 1 . GLU 8 8 27342 1 . ASP 9 9 27342 1 . SER 10 10 27342 1 . ALA 11 11 27342 1 . PRO 12 12 27342 1 . PRO 13 13 27342 1 . LYS 14 14 27342 1 . PRO 15 15 27342 1 . ARG 16 16 27342 1 . THR 17 17 27342 1 . GLU 18 18 27342 1 . THR 19 19 27342 1 . VAL 20 20 27342 1 . VAL 21 21 27342 1 . ALA 22 22 27342 1 . PRO 23 23 27342 1 . ALA 24 24 27342 1 . LEU 25 25 27342 1 . PRO 26 26 27342 1 . GLN 27 27 27342 1 . SER 28 28 27342 1 . MET 29 29 27342 1 . THR 30 30 27342 1 . ALA 31 31 27342 1 . PRO 32 32 27342 1 . VAL 33 33 27342 1 . GLU 34 34 27342 1 . GLU 35 35 27342 1 . ALA 36 36 27342 1 . PRO 37 37 27342 1 . VAL 38 38 27342 1 . PRO 39 39 27342 1 . LEU 40 40 27342 1 . ALA 41 41 27342 1 . GLN 42 42 27342 1 . GLN 43 43 27342 1 . PRO 44 44 27342 1 . SER 45 45 27342 1 . LEU 46 46 27342 1 . PRO 47 47 27342 1 . PRO 48 48 27342 1 . LEU 49 49 27342 1 . PRO 50 50 27342 1 . PRO 51 51 27342 1 . MET 52 52 27342 1 . PRO 53 53 27342 1 . THR 54 54 27342 1 . ASP 55 55 27342 1 . ASN 56 56 27342 1 . SER 57 57 27342 1 . GLU 58 58 27342 1 . GLU 59 59 27342 1 . VAL 60 60 27342 1 . SER 61 61 27342 1 . SER 62 62 27342 1 . ALA 63 63 27342 1 . PRO 64 64 27342 1 . GLU 65 65 27342 1 . ARG 66 66 27342 1 . GLN 67 67 27342 1 . ARG 68 68 27342 1 . GLY 69 69 27342 1 . PRO 70 70 27342 1 . THR 71 71 27342 1 . LEU 72 72 27342 1 . LEU 73 73 27342 1 . GLU 74 74 27342 1 . ARG 75 75 27342 1 . ARG 76 76 27342 1 . ILE 77 77 27342 1 . LEU 78 78 27342 1 . ALA 79 79 27342 1 . GLU 80 80 27342 1 . SER 81 81 27342 1 . ALA 82 82 27342 1 . ALA 83 83 27342 1 . ASN 84 84 27342 1 . GLY 85 85 27342 1 . GLY 86 86 27342 1 . GLY 87 87 27342 1 . VAL 88 88 27342 1 . PRO 89 89 27342 1 . GLY 90 90 27342 1 . GLN 91 91 27342 1 . LEU 92 92 27342 1 . GLY 93 93 27342 1 . ALA 94 94 27342 1 . GLN 95 95 27342 1 . PRO 96 96 27342 1 . ALA 97 97 27342 1 . PRO 98 98 27342 1 . THR 99 99 27342 1 . GLN 100 100 27342 1 . GLU 101 101 27342 1 . ASP 102 102 27342 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 27342 _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 $VirB10NT . 346 organism . 'Xanthomonas citri subsp. citri' 'Xanthomonas citri' . . Bacteria . Xanthomonas citri . . . . . . . . . . . . 'Produced in bacteria (E. coli DE3)' 27342 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 27342 _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 $VirB10NT . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21(DE3) RP' . . . . . pET28(a) . . ; The gene encoding VirB10NT (residues 85 to 182) was chemically synthetized and cloned into the expression vector pET28(a) by GenScript USA Inc. with codon optimization for expression in Escherichia coli. ; 27342 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27342 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 VirB10NT '[U-100% 13C; U-100% 15N]' . . 1 $VirB10NT . . 300 . . uM 5 . . . 27342 1 2 D2O [U-2H] . . . . . . 10 . . % 0.1 . . . 27342 1 3 'sodium acetate' 'natural abundance' . . . . . . 20 . . mM 1 . . . 27342 1 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM 1 . . . 27342 1 5 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % 0.001 . . . 27342 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 27342 _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 'ionic strength' 150 . mM 27342 1 pH 5.5 . pH 27342 1 pressure 1 . atm 27342 1 temperature 273 . K 27342 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 27342 _Software.ID 1 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27342 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27342 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27342 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27342 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27342 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 27342 _Software.ID 3 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 27342 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 27342 3 stop_ save_ save_CCPNMR_ANALYSIS _Software.Sf_category software _Software.Sf_framecode CCPNMR_ANALYSIS _Software.Entry_ID 27342 _Software.ID 4 _Software.Type . _Software.Name CCPNMR_ANALYSIS _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Vranken et al., 2005' . . 27342 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27342 4 'data analysis' 27342 4 stop_ save_ save_Matlab _Software.Sf_category software _Software.Sf_framecode Matlab _Software.Entry_ID 27342 _Software.ID 5 _Software.Type . _Software.Name Matlab _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID MathWorks . . 27342 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 27342 5 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 27342 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'The spectrometer is equipped with a cryogenic TCI probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 27342 _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 III' . 800 'The spectrometer is equipped with a cryogenic TCI probe' . . 27342 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 27342 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27342 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27342 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27342 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27342 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27342 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27342 1 7 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27342 1 8 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27342 1 9 hsqc_noe_sas_bpp_cpds no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27342 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27342 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 27342 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 27342 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27342 1 2 '3D HNCO' . . . 27342 1 3 '3D HNCA' . . . 27342 1 4 '3D HNCACB' . . . 27342 1 5 '3D CBCA(CO)NH' . . . 27342 1 7 '3D C(CO)NH' . . . 27342 1 8 '3D HN(CO)CA' . . . 27342 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.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 GLY C C 13 170.255 0.005 . . . . . . . 81 GLY C . 27342 1 2 . 1 1 1 1 GLY CA C 13 43.358 0.046 . . . . . . . 81 GLY CA . 27342 1 3 . 1 1 2 2 SER H H 1 8.772 0.001 . . . . . . . 82 SER HN . 27342 1 4 . 1 1 2 2 SER C C 13 174.366 0.008 . . . . . . . 82 SER C . 27342 1 5 . 1 1 2 2 SER CA C 13 58.313 0.008 . . . . . . . 82 SER CA . 27342 1 6 . 1 1 2 2 SER CB C 13 64.014 0.022 . . . . . . . 82 SER CB . 27342 1 7 . 1 1 2 2 SER N N 15 115.656 0.010 . . . . . . . 82 SER N . 27342 1 8 . 1 1 3 3 HIS H H 1 8.821 0.001 . . . . . . . 83 HIS HN . 27342 1 9 . 1 1 3 3 HIS CA C 13 55.550 0.023 . . . . . . . 83 HIS CA . 27342 1 10 . 1 1 3 3 HIS CB C 13 29.070 0.038 . . . . . . . 83 HIS CB . 27342 1 11 . 1 1 3 3 HIS N N 15 120.873 0.007 . . . . . . . 83 HIS N . 27342 1 12 . 1 1 4 4 MET H H 1 8.577 0.000 . . . . . . . 84 MET HN . 27342 1 13 . 1 1 4 4 MET C C 13 176.214 0.002 . . . . . . . 84 MET C . 27342 1 14 . 1 1 4 4 MET CA C 13 55.593 0.020 . . . . . . . 84 MET CA . 27342 1 15 . 1 1 4 4 MET CB C 13 32.858 0.003 . . . . . . . 84 MET CB . 27342 1 16 . 1 1 4 4 MET CG C 13 32.127 0.000 . . . . . . . 84 MET CG . 27342 1 17 . 1 1 4 4 MET N N 15 122.185 0.006 . . . . . . . 84 MET N . 27342 1 18 . 1 1 5 5 GLN H H 1 8.673 0.002 . . . . . . . 85 GLN HN . 27342 1 19 . 1 1 5 5 GLN C C 13 176.005 0.016 . . . . . . . 85 GLN C . 27342 1 20 . 1 1 5 5 GLN CA C 13 56.005 0.036 . . . . . . . 85 GLN CA . 27342 1 21 . 1 1 5 5 GLN CB C 13 29.434 0.018 . . . . . . . 85 GLN CB . 27342 1 22 . 1 1 5 5 GLN CG C 13 33.839 0.000 . . . . . . . 85 GLN CG . 27342 1 23 . 1 1 5 5 GLN N N 15 122.352 0.016 . . . . . . . 85 GLN N . 27342 1 24 . 1 1 6 6 SER H H 1 8.584 0.001 . . . . . . . 86 SER HN . 27342 1 25 . 1 1 6 6 SER C C 13 175.134 0.012 . . . . . . . 86 SER C . 27342 1 26 . 1 1 6 6 SER CA C 13 58.533 0.016 . . . . . . . 86 SER CA . 27342 1 27 . 1 1 6 6 SER CB C 13 63.916 0.016 . . . . . . . 86 SER CB . 27342 1 28 . 1 1 6 6 SER N N 15 117.562 0.007 . . . . . . . 86 SER N . 27342 1 29 . 1 1 7 7 GLY H H 1 8.607 0.001 . . . . . . . 87 GLY HN . 27342 1 30 . 1 1 7 7 GLY C C 13 174.388 0.010 . . . . . . . 87 GLY C . 27342 1 31 . 1 1 7 7 GLY CA C 13 45.391 0.011 . . . . . . . 87 GLY CA . 27342 1 32 . 1 1 7 7 GLY N N 15 111.262 0.022 . . . . . . . 87 GLY N . 27342 1 33 . 1 1 8 8 GLU H H 1 8.408 0.003 . . . . . . . 88 GLU HN . 27342 1 34 . 1 1 8 8 GLU C C 13 176.446 0.004 . . . . . . . 88 GLU C . 27342 1 35 . 1 1 8 8 GLU CA C 13 56.620 0.012 . . . . . . . 88 GLU CA . 27342 1 36 . 1 1 8 8 GLU CB C 13 30.289 0.058 . . . . . . . 88 GLU CB . 27342 1 37 . 1 1 8 8 GLU CG C 13 36.186 0.000 . . . . . . . 88 GLU CG . 27342 1 38 . 1 1 8 8 GLU N N 15 120.559 0.024 . . . . . . . 88 GLU N . 27342 1 39 . 1 1 9 9 ASP H H 1 8.541 0.001 . . . . . . . 89 ASP HN . 27342 1 40 . 1 1 9 9 ASP C C 13 176.275 0.022 . . . . . . . 89 ASP C . 27342 1 41 . 1 1 9 9 ASP CA C 13 54.462 0.027 . . . . . . . 89 ASP CA . 27342 1 42 . 1 1 9 9 ASP CB C 13 41.043 0.011 . . . . . . . 89 ASP CB . 27342 1 43 . 1 1 9 9 ASP N N 15 121.350 0.012 . . . . . . . 89 ASP N . 27342 1 44 . 1 1 10 10 SER H H 1 8.264 0.001 . . . . . . . 90 SER HN . 27342 1 45 . 1 1 10 10 SER C C 13 173.843 0.004 . . . . . . . 90 SER C . 27342 1 46 . 1 1 10 10 SER CA C 13 58.207 0.035 . . . . . . . 90 SER CA . 27342 1 47 . 1 1 10 10 SER CB C 13 63.937 0.021 . . . . . . . 90 SER CB . 27342 1 48 . 1 1 10 10 SER N N 15 116.231 0.025 . . . . . . . 90 SER N . 27342 1 49 . 1 1 11 11 ALA H H 1 8.318 0.001 . . . . . . . 91 ALA HN . 27342 1 50 . 1 1 11 11 ALA C C 13 174.941 0.000 . . . . . . . 91 ALA C . 27342 1 51 . 1 1 11 11 ALA CA C 13 50.619 0.000 . . . . . . . 91 ALA CA . 27342 1 52 . 1 1 11 11 ALA CB C 13 18.187 0.000 . . . . . . . 91 ALA CB . 27342 1 53 . 1 1 11 11 ALA N N 15 127.222 0.012 . . . . . . . 91 ALA N . 27342 1 54 . 1 1 13 13 PRO C C 13 176.698 0.009 . . . . . . . 93 PRO C . 27342 1 55 . 1 1 13 13 PRO CA C 13 62.708 0.007 . . . . . . . 93 PRO CA . 27342 1 56 . 1 1 13 13 PRO CB C 13 32.041 0.032 . . . . . . . 93 PRO CB . 27342 1 57 . 1 1 13 13 PRO CG C 13 27.433 0.000 . . . . . . . 93 PRO CG . 27342 1 58 . 1 1 13 13 PRO CD C 13 50.453 0.000 . . . . . . . 93 PRO CD . 27342 1 59 . 1 1 14 14 LYS H H 1 8.498 0.001 . . . . . . . 94 LYS HN . 27342 1 60 . 1 1 14 14 LYS C C 13 174.694 0.000 . . . . . . . 94 LYS C . 27342 1 61 . 1 1 14 14 LYS CA C 13 54.200 0.000 . . . . . . . 94 LYS CA . 27342 1 62 . 1 1 14 14 LYS CB C 13 32.331 0.000 . . . . . . . 94 LYS CB . 27342 1 63 . 1 1 14 14 LYS N N 15 123.117 0.008 . . . . . . . 94 LYS N . 27342 1 64 . 1 1 15 15 PRO C C 13 176.842 0.000 . . . . . . . 95 PRO C . 27342 1 65 . 1 1 15 15 PRO CA C 13 63.000 0.001 . . . . . . . 95 PRO CA . 27342 1 66 . 1 1 15 15 PRO CG C 13 27.546 0.000 . . . . . . . 95 PRO CG . 27342 1 67 . 1 1 15 15 PRO CD C 13 50.789 0.000 . . . . . . . 95 PRO CD . 27342 1 68 . 1 1 16 16 ARG H H 1 8.661 0.001 . . . . . . . 96 ARG HN . 27342 1 69 . 1 1 16 16 ARG C C 13 176.695 0.025 . . . . . . . 96 ARG C . 27342 1 70 . 1 1 16 16 ARG CA C 13 56.262 0.010 . . . . . . . 96 ARG CA . 27342 1 71 . 1 1 16 16 ARG CB C 13 30.822 0.067 . . . . . . . 96 ARG CB . 27342 1 72 . 1 1 16 16 ARG CG C 13 27.224 0.000 . . . . . . . 96 ARG CG . 27342 1 73 . 1 1 16 16 ARG CD C 13 43.382 0.000 . . . . . . . 96 ARG CD . 27342 1 74 . 1 1 16 16 ARG N N 15 122.313 0.016 . . . . . . . 96 ARG N . 27342 1 75 . 1 1 17 17 THR H H 1 8.340 0.001 . . . . . . . 97 THR HN . 27342 1 76 . 1 1 17 17 THR C C 13 174.417 0.007 . . . . . . . 97 THR C . 27342 1 77 . 1 1 17 17 THR CA C 13 61.876 0.019 . . . . . . . 97 THR CA . 27342 1 78 . 1 1 17 17 THR CB C 13 69.829 0.013 . . . . . . . 97 THR CB . 27342 1 79 . 1 1 17 17 THR CG2 C 13 21.775 0.000 . . . . . . . 97 THR CG2 . 27342 1 80 . 1 1 17 17 THR N N 15 116.300 0.009 . . . . . . . 97 THR N . 27342 1 81 . 1 1 18 18 GLU H H 1 8.636 0.001 . . . . . . . 98 GLU HN . 27342 1 82 . 1 1 18 18 GLU C C 13 176.404 0.003 . . . . . . . 98 GLU C . 27342 1 83 . 1 1 18 18 GLU CA C 13 56.378 0.013 . . . . . . . 98 GLU CA . 27342 1 84 . 1 1 18 18 GLU CB C 13 30.387 0.028 . . . . . . . 98 GLU CB . 27342 1 85 . 1 1 18 18 GLU CG C 13 36.084 0.000 . . . . . . . 98 GLU CG . 27342 1 86 . 1 1 18 18 GLU N N 15 123.892 0.004 . . . . . . . 98 GLU N . 27342 1 87 . 1 1 19 19 THR H H 1 8.416 0.001 . . . . . . . 99 THR HN . 27342 1 88 . 1 1 19 19 THR C C 13 174.245 0.004 . . . . . . . 99 THR C . 27342 1 89 . 1 1 19 19 THR CA C 13 62.235 0.006 . . . . . . . 99 THR CA . 27342 1 90 . 1 1 19 19 THR CB C 13 69.801 0.002 . . . . . . . 99 THR CB . 27342 1 91 . 1 1 19 19 THR CG2 C 13 21.806 0.000 . . . . . . . 99 THR CG2 . 27342 1 92 . 1 1 19 19 THR N N 15 117.440 0.011 . . . . . . . 99 THR N . 27342 1 93 . 1 1 20 20 VAL H H 1 8.412 0.002 . . . . . . . 100 VAL HN . 27342 1 94 . 1 1 20 20 VAL C C 13 175.887 0.008 . . . . . . . 100 VAL C . 27342 1 95 . 1 1 20 20 VAL CA C 13 62.280 0.012 . . . . . . . 100 VAL CA . 27342 1 96 . 1 1 20 20 VAL CB C 13 32.831 0.023 . . . . . . . 100 VAL CB . 27342 1 97 . 1 1 20 20 VAL CG1 C 13 20.896 0.000 . . . . . . . 100 VAL CG1 . 27342 1 98 . 1 1 20 20 VAL CG2 C 13 20.896 0.000 . . . . . . . 100 VAL CG2 . 27342 1 99 . 1 1 20 20 VAL N N 15 124.902 0.087 . . . . . . . 100 VAL N . 27342 1 100 . 1 1 21 21 VAL H H 1 8.450 0.001 . . . . . . . 101 VAL HN . 27342 1 101 . 1 1 21 21 VAL C C 13 175.413 0.008 . . . . . . . 101 VAL C . 27342 1 102 . 1 1 21 21 VAL CA C 13 62.018 0.040 . . . . . . . 101 VAL CA . 27342 1 103 . 1 1 21 21 VAL CB C 13 32.715 0.034 . . . . . . . 101 VAL CB . 27342 1 104 . 1 1 21 21 VAL CG1 C 13 20.919 0.000 . . . . . . . 101 VAL CG1 . 27342 1 105 . 1 1 21 21 VAL CG2 C 13 20.919 0.000 . . . . . . . 101 VAL CG2 . 27342 1 106 . 1 1 21 21 VAL N N 15 126.325 0.010 . . . . . . . 101 VAL N . 27342 1 107 . 1 1 22 22 ALA H H 1 8.566 0.001 . . . . . . . 102 ALA HN . 27342 1 108 . 1 1 22 22 ALA C C 13 175.274 0.000 . . . . . . . 102 ALA C . 27342 1 109 . 1 1 22 22 ALA CA C 13 50.413 0.000 . . . . . . . 102 ALA CA . 27342 1 110 . 1 1 22 22 ALA CB C 13 18.131 0.000 . . . . . . . 102 ALA CB . 27342 1 111 . 1 1 22 22 ALA N N 15 130.595 0.017 . . . . . . . 102 ALA N . 27342 1 112 . 1 1 23 23 PRO C C 13 176.439 0.003 . . . . . . . 103 PRO C . 27342 1 113 . 1 1 23 23 PRO CA C 13 62.756 0.000 . . . . . . . 103 PRO CA . 27342 1 114 . 1 1 23 23 PRO CB C 13 32.168 0.036 . . . . . . . 103 PRO CB . 27342 1 115 . 1 1 23 23 PRO CG C 13 27.306 0.000 . . . . . . . 103 PRO CG . 27342 1 116 . 1 1 23 23 PRO CD C 13 50.686 0.000 . . . . . . . 103 PRO CD . 27342 1 117 . 1 1 24 24 ALA H H 1 8.459 0.001 . . . . . . . 104 ALA HN . 27342 1 118 . 1 1 24 24 ALA C C 13 177.585 0.013 . . . . . . . 104 ALA C . 27342 1 119 . 1 1 24 24 ALA CA C 13 52.106 0.011 . . . . . . . 104 ALA CA . 27342 1 120 . 1 1 24 24 ALA CB C 13 19.237 0.013 . . . . . . . 104 ALA CB . 27342 1 121 . 1 1 24 24 ALA N N 15 124.761 0.015 . . . . . . . 104 ALA N . 27342 1 122 . 1 1 25 25 LEU H H 1 8.402 0.001 . . . . . . . 105 LEU HN . 27342 1 123 . 1 1 25 25 LEU C C 13 175.433 0.000 . . . . . . . 105 LEU C . 27342 1 124 . 1 1 25 25 LEU CA C 13 52.936 0.000 . . . . . . . 105 LEU CA . 27342 1 125 . 1 1 25 25 LEU CB C 13 41.620 0.000 . . . . . . . 105 LEU CB . 27342 1 126 . 1 1 25 25 LEU N N 15 123.358 0.014 . . . . . . . 105 LEU N . 27342 1 127 . 1 1 26 26 PRO C C 13 177.068 0.000 . . . . . . . 106 PRO C . 27342 1 128 . 1 1 26 26 PRO CA C 13 63.140 0.020 . . . . . . . 106 PRO CA . 27342 1 129 . 1 1 26 26 PRO CB C 13 32.056 0.053 . . . . . . . 106 PRO CB . 27342 1 130 . 1 1 26 26 PRO CG C 13 27.545 0.000 . . . . . . . 106 PRO CG . 27342 1 131 . 1 1 26 26 PRO CD C 13 50.654 0.000 . . . . . . . 106 PRO CD . 27342 1 132 . 1 1 27 27 GLN H H 1 8.669 0.001 . . . . . . . 107 GLN HN . 27342 1 133 . 1 1 27 27 GLN C C 13 176.251 0.006 . . . . . . . 107 GLN C . 27342 1 134 . 1 1 27 27 GLN CA C 13 56.080 0.003 . . . . . . . 107 GLN CA . 27342 1 135 . 1 1 27 27 GLN CB C 13 29.458 0.013 . . . . . . . 107 GLN CB . 27342 1 136 . 1 1 27 27 GLN CG C 13 33.862 0.000 . . . . . . . 107 GLN CG . 27342 1 137 . 1 1 27 27 GLN N N 15 120.965 0.007 . . . . . . . 107 GLN N . 27342 1 138 . 1 1 28 28 SER H H 1 8.471 0.004 . . . . . . . 108 SER HN . 27342 1 139 . 1 1 28 28 SER C C 13 174.711 0.000 . . . . . . . 108 SER C . 27342 1 140 . 1 1 28 28 SER CA C 13 58.454 0.041 . . . . . . . 108 SER CA . 27342 1 141 . 1 1 28 28 SER CB C 13 63.671 0.000 . . . . . . . 108 SER CB . 27342 1 142 . 1 1 28 28 SER N N 15 116.913 0.096 . . . . . . . 108 SER N . 27342 1 143 . 1 1 29 29 MET H H 1 8.535 0.001 . . . . . . . 109 MET HN . 27342 1 144 . 1 1 29 29 MET C C 13 176.307 0.004 . . . . . . . 109 MET C . 27342 1 145 . 1 1 29 29 MET CA C 13 55.503 0.018 . . . . . . . 109 MET CA . 27342 1 146 . 1 1 29 29 MET CB C 13 32.922 0.049 . . . . . . . 109 MET CB . 27342 1 147 . 1 1 29 29 MET CG C 13 32.159 0.000 . . . . . . . 109 MET CG . 27342 1 148 . 1 1 29 29 MET N N 15 122.603 0.020 . . . . . . . 109 MET N . 27342 1 149 . 1 1 30 30 THR H H 1 8.227 0.000 . . . . . . . 110 THR HN . 27342 1 150 . 1 1 30 30 THR C C 13 173.854 0.000 . . . . . . . 110 THR C . 27342 1 151 . 1 1 30 30 THR CA C 13 61.754 0.009 . . . . . . . 110 THR CA . 27342 1 152 . 1 1 30 30 THR CB C 13 69.861 0.009 . . . . . . . 110 THR CB . 27342 1 153 . 1 1 30 30 THR CG2 C 13 21.786 0.000 . . . . . . . 110 THR CG2 . 27342 1 154 . 1 1 30 30 THR N N 15 115.832 0.006 . . . . . . . 110 THR N . 27342 1 155 . 1 1 31 31 ALA H H 1 8.425 0.001 . . . . . . . 111 ALA HN . 27342 1 156 . 1 1 31 31 ALA C C 13 175.326 0.000 . . . . . . . 111 ALA C . 27342 1 157 . 1 1 31 31 ALA CA C 13 50.618 0.000 . . . . . . . 111 ALA CA . 27342 1 158 . 1 1 31 31 ALA CB C 13 18.131 0.000 . . . . . . . 111 ALA CB . 27342 1 159 . 1 1 31 31 ALA N N 15 128.626 0.011 . . . . . . . 111 ALA N . 27342 1 160 . 1 1 32 32 PRO C C 13 176.873 0.010 . . . . . . . 112 PRO C . 27342 1 161 . 1 1 32 32 PRO CA C 13 62.882 0.008 . . . . . . . 112 PRO CA . 27342 1 162 . 1 1 32 32 PRO CB C 13 32.078 0.000 . . . . . . . 112 PRO CB . 27342 1 163 . 1 1 32 32 PRO CG C 13 27.502 0.000 . . . . . . . 112 PRO CG . 27342 1 164 . 1 1 32 32 PRO CD C 13 50.671 0.000 . . . . . . . 112 PRO CD . 27342 1 165 . 1 1 33 33 VAL H H 1 8.391 0.001 . . . . . . . 113 VAL HN . 27342 1 166 . 1 1 33 33 VAL C C 13 176.288 0.003 . . . . . . . 113 VAL C . 27342 1 167 . 1 1 33 33 VAL CA C 13 62.351 0.012 . . . . . . . 113 VAL CA . 27342 1 168 . 1 1 33 33 VAL CB C 13 32.763 0.063 . . . . . . . 113 VAL CB . 27342 1 169 . 1 1 33 33 VAL CG1 C 13 20.925 0.000 . . . . . . . 113 VAL CG1 . 27342 1 170 . 1 1 33 33 VAL CG2 C 13 20.925 0.000 . . . . . . . 113 VAL CG2 . 27342 1 171 . 1 1 33 33 VAL N N 15 121.179 0.009 . . . . . . . 113 VAL N . 27342 1 172 . 1 1 34 34 GLU H H 1 8.608 0.001 . . . . . . . 114 GLU HN . 27342 1 173 . 1 1 34 34 GLU C C 13 176.161 0.008 . . . . . . . 114 GLU C . 27342 1 174 . 1 1 34 34 GLU CA C 13 56.218 0.007 . . . . . . . 114 GLU CA . 27342 1 175 . 1 1 34 34 GLU CB C 13 30.428 0.016 . . . . . . . 114 GLU CB . 27342 1 176 . 1 1 34 34 GLU CG C 13 36.049 0.000 . . . . . . . 114 GLU CG . 27342 1 177 . 1 1 34 34 GLU N N 15 125.392 0.009 . . . . . . . 114 GLU N . 27342 1 178 . 1 1 35 35 GLU H H 1 8.567 0.001 . . . . . . . 115 GLU HN . 27342 1 179 . 1 1 35 35 GLU C C 13 175.730 0.015 . . . . . . . 115 GLU C . 27342 1 180 . 1 1 35 35 GLU CA C 13 56.114 0.007 . . . . . . . 115 GLU CA . 27342 1 181 . 1 1 35 35 GLU CB C 13 30.458 0.019 . . . . . . . 115 GLU CB . 27342 1 182 . 1 1 35 35 GLU CG C 13 36.086 0.000 . . . . . . . 115 GLU CG . 27342 1 183 . 1 1 35 35 GLU N N 15 123.315 0.009 . . . . . . . 115 GLU N . 27342 1 184 . 1 1 36 36 ALA H H 1 8.516 0.001 . . . . . . . 116 ALA HN . 27342 1 185 . 1 1 36 36 ALA C C 13 175.387 0.000 . . . . . . . 116 ALA C . 27342 1 186 . 1 1 36 36 ALA CA C 13 50.465 0.000 . . . . . . . 116 ALA CA . 27342 1 187 . 1 1 36 36 ALA CB C 13 18.084 0.000 . . . . . . . 116 ALA CB . 27342 1 188 . 1 1 36 36 ALA N N 15 127.341 0.006 . . . . . . . 116 ALA N . 27342 1 189 . 1 1 37 37 PRO C C 13 176.801 0.001 . . . . . . . 117 PRO C . 27342 1 190 . 1 1 37 37 PRO CA C 13 62.782 0.045 . . . . . . . 117 PRO CA . 27342 1 191 . 1 1 37 37 PRO CB C 13 32.025 0.000 . . . . . . . 117 PRO CB . 27342 1 192 . 1 1 37 37 PRO CG C 13 27.488 0.000 . . . . . . . 117 PRO CG . 27342 1 193 . 1 1 37 37 PRO CD C 13 50.481 0.000 . . . . . . . 117 PRO CD . 27342 1 194 . 1 1 38 38 VAL H H 1 8.384 0.001 . . . . . . . 118 VAL HN . 27342 1 195 . 1 1 38 38 VAL C C 13 174.692 0.000 . . . . . . . 118 VAL C . 27342 1 196 . 1 1 38 38 VAL CA C 13 60.025 0.000 . . . . . . . 118 VAL CA . 27342 1 197 . 1 1 38 38 VAL CB C 13 32.424 0.000 . . . . . . . 118 VAL CB . 27342 1 198 . 1 1 38 38 VAL N N 15 122.639 0.018 . . . . . . . 118 VAL N . 27342 1 199 . 1 1 39 39 PRO C C 13 176.849 0.000 . . . . . . . 119 PRO C . 27342 1 200 . 1 1 39 39 PRO CA C 13 62.929 0.000 . . . . . . . 119 PRO CA . 27342 1 201 . 1 1 39 39 PRO CB C 13 32.209 0.054 . . . . . . . 119 PRO CB . 27342 1 202 . 1 1 39 39 PRO CG C 13 27.553 0.000 . . . . . . . 119 PRO CG . 27342 1 203 . 1 1 39 39 PRO CD C 13 51.273 0.000 . . . . . . . 119 PRO CD . 27342 1 204 . 1 1 40 40 LEU H H 1 8.430 0.001 . . . . . . . 120 LEU HN . 27342 1 205 . 1 1 40 40 LEU C C 13 177.577 0.009 . . . . . . . 120 LEU C . 27342 1 206 . 1 1 40 40 LEU CA C 13 55.421 0.019 . . . . . . . 120 LEU CA . 27342 1 207 . 1 1 40 40 LEU CB C 13 42.413 0.009 . . . . . . . 120 LEU CB . 27342 1 208 . 1 1 40 40 LEU CD1 C 13 24.541 0.000 . . . . . . . 120 LEU CD1 . 27342 1 209 . 1 1 40 40 LEU N N 15 123.176 0.007 . . . . . . . 120 LEU N . 27342 1 210 . 1 1 41 41 ALA H H 1 8.453 0.001 . . . . . . . 121 ALA HN . 27342 1 211 . 1 1 41 41 ALA C C 13 177.641 0.028 . . . . . . . 121 ALA C . 27342 1 212 . 1 1 41 41 ALA CA C 13 52.524 0.041 . . . . . . . 121 ALA CA . 27342 1 213 . 1 1 41 41 ALA CB C 13 19.272 0.011 . . . . . . . 121 ALA CB . 27342 1 214 . 1 1 41 41 ALA N N 15 124.810 0.013 . . . . . . . 121 ALA N . 27342 1 215 . 1 1 42 42 GLN H H 1 8.390 0.002 . . . . . . . 122 GLN HN . 27342 1 216 . 1 1 42 42 GLN C C 13 175.820 0.014 . . . . . . . 122 GLN C . 27342 1 217 . 1 1 42 42 GLN CA C 13 55.513 0.021 . . . . . . . 122 GLN CA . 27342 1 218 . 1 1 42 42 GLN CB C 13 29.754 0.000 . . . . . . . 122 GLN CB . 27342 1 219 . 1 1 42 42 GLN N N 15 119.409 0.032 . . . . . . . 122 GLN N . 27342 1 220 . 1 1 43 43 GLN H H 1 8.529 0.000 . . . . . . . 123 GLN HN . 27342 1 221 . 1 1 43 43 GLN C C 13 174.001 0.000 . . . . . . . 123 GLN C . 27342 1 222 . 1 1 43 43 GLN CA C 13 53.786 0.000 . . . . . . . 123 GLN CA . 27342 1 223 . 1 1 43 43 GLN CB C 13 28.745 0.000 . . . . . . . 123 GLN CB . 27342 1 224 . 1 1 43 43 GLN N N 15 123.290 0.089 . . . . . . . 123 GLN N . 27342 1 225 . 1 1 44 44 PRO C C 13 176.752 0.006 . . . . . . . 124 PRO C . 27342 1 226 . 1 1 44 44 PRO CA C 13 63.090 0.051 . . . . . . . 124 PRO CA . 27342 1 227 . 1 1 44 44 PRO CB C 13 32.233 0.048 . . . . . . . 124 PRO CB . 27342 1 228 . 1 1 44 44 PRO CG C 13 27.455 0.000 . . . . . . . 124 PRO CG . 27342 1 229 . 1 1 44 44 PRO CD C 13 50.833 0.000 . . . . . . . 124 PRO CD . 27342 1 230 . 1 1 45 45 SER H H 1 8.549 0.001 . . . . . . . 125 SER HN . 27342 1 231 . 1 1 45 45 SER C C 13 174.140 0.008 . . . . . . . 125 SER C . 27342 1 232 . 1 1 45 45 SER CA C 13 58.176 0.006 . . . . . . . 125 SER CA . 27342 1 233 . 1 1 45 45 SER CB C 13 63.828 0.013 . . . . . . . 125 SER CB . 27342 1 234 . 1 1 45 45 SER N N 15 116.849 0.007 . . . . . . . 125 SER N . 27342 1 235 . 1 1 46 46 LEU H H 1 8.417 0.001 . . . . . . . 126 LEU HN . 27342 1 236 . 1 1 46 46 LEU C C 13 174.799 0.000 . . . . . . . 126 LEU C . 27342 1 237 . 1 1 46 46 LEU CA C 13 52.953 0.000 . . . . . . . 126 LEU CA . 27342 1 238 . 1 1 46 46 LEU CB C 13 41.747 0.000 . . . . . . . 126 LEU CB . 27342 1 239 . 1 1 46 46 LEU N N 15 125.793 0.008 . . . . . . . 126 LEU N . 27342 1 240 . 1 1 48 48 PRO C C 13 176.764 0.006 . . . . . . . 128 PRO C . 27342 1 241 . 1 1 48 48 PRO CA C 13 62.631 0.052 . . . . . . . 128 PRO CA . 27342 1 242 . 1 1 48 48 PRO CB C 13 31.989 0.031 . . . . . . . 128 PRO CB . 27342 1 243 . 1 1 48 48 PRO CG C 13 27.329 0.000 . . . . . . . 128 PRO CG . 27342 1 244 . 1 1 48 48 PRO CD C 13 50.640 0.000 . . . . . . . 128 PRO CD . 27342 1 245 . 1 1 49 49 LEU H H 1 8.415 0.002 . . . . . . . 129 LEU HN . 27342 1 246 . 1 1 49 49 LEU C C 13 174.973 0.000 . . . . . . . 129 LEU C . 27342 1 247 . 1 1 49 49 LEU CA C 13 52.969 0.000 . . . . . . . 129 LEU CA . 27342 1 248 . 1 1 49 49 LEU CB C 13 41.580 0.000 . . . . . . . 129 LEU CB . 27342 1 249 . 1 1 49 49 LEU N N 15 123.898 0.031 . . . . . . . 129 LEU N . 27342 1 250 . 1 1 51 51 PRO C C 13 176.837 0.010 . . . . . . . 131 PRO C . 27342 1 251 . 1 1 51 51 PRO CA C 13 62.703 0.009 . . . . . . . 131 PRO CA . 27342 1 252 . 1 1 51 51 PRO CB C 13 31.962 0.000 . . . . . . . 131 PRO CB . 27342 1 253 . 1 1 51 51 PRO CG C 13 27.390 0.000 . . . . . . . 131 PRO CG . 27342 1 254 . 1 1 51 51 PRO CD C 13 50.471 0.000 . . . . . . . 131 PRO CD . 27342 1 255 . 1 1 52 52 MET H H 1 8.527 0.003 . . . . . . . 132 MET HN . 27342 1 256 . 1 1 52 52 MET C C 13 174.588 0.000 . . . . . . . 132 MET C . 27342 1 257 . 1 1 52 52 MET CA C 13 53.150 0.000 . . . . . . . 132 MET CA . 27342 1 258 . 1 1 52 52 MET CB C 13 32.301 0.000 . . . . . . . 132 MET CB . 27342 1 259 . 1 1 52 52 MET N N 15 122.067 0.077 . . . . . . . 132 MET N . 27342 1 260 . 1 1 53 53 PRO C C 13 177.101 0.008 . . . . . . . 133 PRO C . 27342 1 261 . 1 1 53 53 PRO CA C 13 63.250 0.014 . . . . . . . 133 PRO CA . 27342 1 262 . 1 1 53 53 PRO CB C 13 32.233 0.033 . . . . . . . 133 PRO CB . 27342 1 263 . 1 1 53 53 PRO CG C 13 27.544 0.000 . . . . . . . 133 PRO CG . 27342 1 264 . 1 1 53 53 PRO CD C 13 50.830 0.000 . . . . . . . 133 PRO CD . 27342 1 265 . 1 1 54 54 THR H H 1 8.364 0.001 . . . . . . . 134 THR HN . 27342 1 266 . 1 1 54 54 THR C C 13 174.348 0.007 . . . . . . . 134 THR C . 27342 1 267 . 1 1 54 54 THR CA C 13 61.663 0.014 . . . . . . . 134 THR CA . 27342 1 268 . 1 1 54 54 THR CB C 13 69.934 0.006 . . . . . . . 134 THR CB . 27342 1 269 . 1 1 54 54 THR CG2 C 13 21.704 0.000 . . . . . . . 134 THR CG2 . 27342 1 270 . 1 1 54 54 THR N N 15 114.140 0.008 . . . . . . . 134 THR N . 27342 1 271 . 1 1 55 55 ASP H H 1 8.435 0.001 . . . . . . . 135 ASP HN . 27342 1 272 . 1 1 55 55 ASP C C 13 175.952 0.006 . . . . . . . 135 ASP C . 27342 1 273 . 1 1 55 55 ASP CA C 13 54.202 0.019 . . . . . . . 135 ASP CA . 27342 1 274 . 1 1 55 55 ASP CB C 13 41.159 0.026 . . . . . . . 135 ASP CB . 27342 1 275 . 1 1 55 55 ASP N N 15 122.671 0.003 . . . . . . . 135 ASP N . 27342 1 276 . 1 1 56 56 ASN H H 1 8.570 0.001 . . . . . . . 136 ASN HN . 27342 1 277 . 1 1 56 56 ASN C C 13 175.597 0.010 . . . . . . . 136 ASN C . 27342 1 278 . 1 1 56 56 ASN CA C 13 53.266 0.010 . . . . . . . 136 ASN CA . 27342 1 279 . 1 1 56 56 ASN CB C 13 38.795 0.031 . . . . . . . 136 ASN CB . 27342 1 280 . 1 1 56 56 ASN N N 15 120.183 0.008 . . . . . . . 136 ASN N . 27342 1 281 . 1 1 57 57 SER H H 1 8.477 0.001 . . . . . . . 137 SER HN . 27342 1 282 . 1 1 57 57 SER C C 13 174.801 0.032 . . . . . . . 137 SER C . 27342 1 283 . 1 1 57 57 SER CA C 13 59.268 0.015 . . . . . . . 137 SER CA . 27342 1 284 . 1 1 57 57 SER CB C 13 63.662 0.001 . . . . . . . 137 SER CB . 27342 1 285 . 1 1 57 57 SER N N 15 116.781 0.011 . . . . . . . 137 SER N . 27342 1 286 . 1 1 58 58 GLU H H 1 8.520 0.003 . . . . . . . 138 GLU HN . 27342 1 287 . 1 1 58 58 GLU C C 13 176.536 0.012 . . . . . . . 138 GLU C . 27342 1 288 . 1 1 58 58 GLU CA C 13 56.595 0.009 . . . . . . . 138 GLU CA . 27342 1 289 . 1 1 58 58 GLU CB C 13 30.090 0.079 . . . . . . . 138 GLU CB . 27342 1 290 . 1 1 58 58 GLU CG C 13 36.168 0.000 . . . . . . . 138 GLU CG . 27342 1 291 . 1 1 58 58 GLU N N 15 122.403 0.047 . . . . . . . 138 GLU N . 27342 1 292 . 1 1 59 59 GLU H H 1 8.395 0.004 . . . . . . . 139 GLU HN . 27342 1 293 . 1 1 59 59 GLU C C 13 176.623 0.021 . . . . . . . 139 GLU C . 27342 1 294 . 1 1 59 59 GLU CA C 13 56.623 0.029 . . . . . . . 139 GLU CA . 27342 1 295 . 1 1 59 59 GLU CB C 13 30.153 0.023 . . . . . . . 139 GLU CB . 27342 1 296 . 1 1 59 59 GLU CG C 13 36.103 0.000 . . . . . . . 139 GLU CG . 27342 1 297 . 1 1 59 59 GLU N N 15 122.124 0.021 . . . . . . . 139 GLU N . 27342 1 298 . 1 1 60 60 VAL H H 1 8.326 0.001 . . . . . . . 140 VAL HN . 27342 1 299 . 1 1 60 60 VAL C C 13 176.478 0.010 . . . . . . . 140 VAL C . 27342 1 300 . 1 1 60 60 VAL CA C 13 62.461 0.007 . . . . . . . 140 VAL CA . 27342 1 301 . 1 1 60 60 VAL CB C 13 32.726 0.021 . . . . . . . 140 VAL CB . 27342 1 302 . 1 1 60 60 VAL CG1 C 13 20.911 0.000 . . . . . . . 140 VAL CG1 . 27342 1 303 . 1 1 60 60 VAL CG2 C 13 20.911 0.000 . . . . . . . 140 VAL CG2 . 27342 1 304 . 1 1 60 60 VAL N N 15 121.866 0.008 . . . . . . . 140 VAL N . 27342 1 305 . 1 1 61 61 SER H H 1 8.538 0.001 . . . . . . . 141 SER HN . 27342 1 306 . 1 1 61 61 SER C C 13 174.651 0.010 . . . . . . . 141 SER C . 27342 1 307 . 1 1 61 61 SER CA C 13 58.435 0.005 . . . . . . . 141 SER CA . 27342 1 308 . 1 1 61 61 SER CB C 13 63.868 0.007 . . . . . . . 141 SER CB . 27342 1 309 . 1 1 61 61 SER N N 15 119.689 0.008 . . . . . . . 141 SER N . 27342 1 310 . 1 1 62 62 SER H H 1 8.437 0.001 . . . . . . . 142 SER HN . 27342 1 311 . 1 1 62 62 SER C C 13 173.823 0.003 . . . . . . . 142 SER C . 27342 1 312 . 1 1 62 62 SER CA C 13 58.109 0.033 . . . . . . . 142 SER CA . 27342 1 313 . 1 1 62 62 SER CB C 13 63.919 0.010 . . . . . . . 142 SER CB . 27342 1 314 . 1 1 62 62 SER N N 15 118.274 0.007 . . . . . . . 142 SER N . 27342 1 315 . 1 1 63 63 ALA H H 1 8.345 0.002 . . . . . . . 143 ALA HN . 27342 1 316 . 1 1 63 63 ALA C C 13 175.628 0.000 . . . . . . . 143 ALA C . 27342 1 317 . 1 1 63 63 ALA CA C 13 50.964 0.000 . . . . . . . 143 ALA CA . 27342 1 318 . 1 1 63 63 ALA CB C 13 18.120 0.000 . . . . . . . 143 ALA CB . 27342 1 319 . 1 1 63 63 ALA N N 15 127.141 0.012 . . . . . . . 143 ALA N . 27342 1 320 . 1 1 64 64 PRO C C 13 177.318 0.010 . . . . . . . 144 PRO C . 27342 1 321 . 1 1 64 64 PRO CA C 13 63.500 0.004 . . . . . . . 144 PRO CA . 27342 1 322 . 1 1 64 64 PRO CB C 13 32.011 0.045 . . . . . . . 144 PRO CB . 27342 1 323 . 1 1 64 64 PRO CG C 13 27.531 0.000 . . . . . . . 144 PRO CG . 27342 1 324 . 1 1 64 64 PRO CD C 13 50.577 0.000 . . . . . . . 144 PRO CD . 27342 1 325 . 1 1 65 65 GLU H H 1 8.715 0.002 . . . . . . . 145 GLU HN . 27342 1 326 . 1 1 65 65 GLU C C 13 176.770 0.004 . . . . . . . 145 GLU C . 27342 1 327 . 1 1 65 65 GLU CA C 13 56.855 0.049 . . . . . . . 145 GLU CA . 27342 1 328 . 1 1 65 65 GLU CB C 13 29.808 0.000 . . . . . . . 145 GLU CB . 27342 1 329 . 1 1 65 65 GLU N N 15 120.647 0.049 . . . . . . . 145 GLU N . 27342 1 330 . 1 1 66 66 ARG H H 1 8.385 0.002 . . . . . . . 146 ARG HN . 27342 1 331 . 1 1 66 66 ARG C C 13 176.326 0.006 . . . . . . . 146 ARG C . 27342 1 332 . 1 1 66 66 ARG CA C 13 56.158 0.038 . . . . . . . 146 ARG CA . 27342 1 333 . 1 1 66 66 ARG CB C 13 30.764 0.040 . . . . . . . 146 ARG CB . 27342 1 334 . 1 1 66 66 ARG CG C 13 27.203 0.000 . . . . . . . 146 ARG CG . 27342 1 335 . 1 1 66 66 ARG CD C 13 43.363 0.000 . . . . . . . 146 ARG CD . 27342 1 336 . 1 1 66 66 ARG N N 15 122.057 0.019 . . . . . . . 146 ARG N . 27342 1 337 . 1 1 67 67 GLN H H 1 8.466 0.001 . . . . . . . 147 GLN HN . 27342 1 338 . 1 1 67 67 GLN C C 13 175.929 0.000 . . . . . . . 147 GLN C . 27342 1 339 . 1 1 67 67 GLN CA C 13 55.953 0.000 . . . . . . . 147 GLN CA . 27342 1 340 . 1 1 67 67 GLN CB C 13 29.286 0.004 . . . . . . . 147 GLN CB . 27342 1 341 . 1 1 67 67 GLN N N 15 121.734 0.012 . . . . . . . 147 GLN N . 27342 1 342 . 1 1 68 68 ARG H H 1 8.533 0.003 . . . . . . . 148 ARG HN . 27342 1 343 . 1 1 68 68 ARG C C 13 176.471 0.012 . . . . . . . 148 ARG C . 27342 1 344 . 1 1 68 68 ARG CA C 13 56.091 0.054 . . . . . . . 148 ARG CA . 27342 1 345 . 1 1 68 68 ARG CB C 13 31.079 0.025 . . . . . . . 148 ARG CB . 27342 1 346 . 1 1 68 68 ARG CG C 13 27.049 0.000 . . . . . . . 148 ARG CG . 27342 1 347 . 1 1 68 68 ARG CD C 13 43.411 0.000 . . . . . . . 148 ARG CD . 27342 1 348 . 1 1 68 68 ARG N N 15 122.836 0.162 . . . . . . . 148 ARG N . 27342 1 349 . 1 1 69 69 GLY H H 1 8.432 0.001 . . . . . . . 149 GLY HN . 27342 1 350 . 1 1 69 69 GLY C C 13 171.734 0.000 . . . . . . . 149 GLY C . 27342 1 351 . 1 1 69 69 GLY CA C 13 44.560 0.000 . . . . . . . 149 GLY CA . 27342 1 352 . 1 1 69 69 GLY N N 15 110.402 0.026 . . . . . . . 149 GLY N . 27342 1 353 . 1 1 70 70 PRO C C 13 177.719 0.003 . . . . . . . 150 PRO C . 27342 1 354 . 1 1 70 70 PRO CA C 13 62.981 0.044 . . . . . . . 150 PRO CA . 27342 1 355 . 1 1 70 70 PRO CB C 13 32.274 0.037 . . . . . . . 150 PRO CB . 27342 1 356 . 1 1 70 70 PRO CG C 13 27.285 0.000 . . . . . . . 150 PRO CG . 27342 1 357 . 1 1 70 70 PRO CD C 13 49.914 0.000 . . . . . . . 150 PRO CD . 27342 1 358 . 1 1 71 71 THR H H 1 8.616 0.001 . . . . . . . 151 THR HN . 27342 1 359 . 1 1 71 71 THR C C 13 174.852 0.010 . . . . . . . 151 THR C . 27342 1 360 . 1 1 71 71 THR CA C 13 61.866 0.022 . . . . . . . 151 THR CA . 27342 1 361 . 1 1 71 71 THR CB C 13 70.333 0.029 . . . . . . . 151 THR CB . 27342 1 362 . 1 1 71 71 THR CG2 C 13 21.862 0.000 . . . . . . . 151 THR CG2 . 27342 1 363 . 1 1 71 71 THR N N 15 115.209 0.016 . . . . . . . 151 THR N . 27342 1 364 . 1 1 72 72 LEU H H 1 8.553 0.001 . . . . . . . 152 LEU HN . 27342 1 365 . 1 1 72 72 LEU C C 13 178.222 0.023 . . . . . . . 152 LEU C . 27342 1 366 . 1 1 72 72 LEU CA C 13 56.797 0.023 . . . . . . . 152 LEU CA . 27342 1 367 . 1 1 72 72 LEU CB C 13 41.916 0.025 . . . . . . . 152 LEU CB . 27342 1 368 . 1 1 72 72 LEU CG C 13 27.127 0.000 . . . . . . . 152 LEU CG . 27342 1 369 . 1 1 72 72 LEU CD1 C 13 24.437 0.000 . . . . . . . 152 LEU CD1 . 27342 1 370 . 1 1 72 72 LEU CD2 C 13 24.019 0.000 . . . . . . . 152 LEU CD2 . 27342 1 371 . 1 1 72 72 LEU N N 15 123.953 0.019 . . . . . . . 152 LEU N . 27342 1 372 . 1 1 73 73 LEU H H 1 8.241 0.000 . . . . . . . 153 LEU HN . 27342 1 373 . 1 1 73 73 LEU C C 13 178.046 0.004 . . . . . . . 153 LEU C . 27342 1 374 . 1 1 73 73 LEU CA C 13 56.474 0.035 . . . . . . . 153 LEU CA . 27342 1 375 . 1 1 73 73 LEU CB C 13 42.089 0.027 . . . . . . . 153 LEU CB . 27342 1 376 . 1 1 73 73 LEU CG C 13 27.014 0.000 . . . . . . . 153 LEU CG . 27342 1 377 . 1 1 73 73 LEU CD1 C 13 24.255 0.000 . . . . . . . 153 LEU CD1 . 27342 1 378 . 1 1 73 73 LEU N N 15 121.593 0.012 . . . . . . . 153 LEU N . 27342 1 379 . 1 1 74 74 GLU H H 1 8.120 0.001 . . . . . . . 154 GLU HN . 27342 1 380 . 1 1 74 74 GLU C C 13 177.847 0.008 . . . . . . . 154 GLU C . 27342 1 381 . 1 1 74 74 GLU CA C 13 57.718 0.021 . . . . . . . 154 GLU CA . 27342 1 382 . 1 1 74 74 GLU CB C 13 30.035 0.016 . . . . . . . 154 GLU CB . 27342 1 383 . 1 1 74 74 GLU CG C 13 36.722 0.000 . . . . . . . 154 GLU CG . 27342 1 384 . 1 1 74 74 GLU N N 15 120.518 0.008 . . . . . . . 154 GLU N . 27342 1 385 . 1 1 75 75 ARG H H 1 8.451 0.001 . . . . . . . 155 ARG HN . 27342 1 386 . 1 1 75 75 ARG C C 13 177.341 0.007 . . . . . . . 155 ARG C . 27342 1 387 . 1 1 75 75 ARG CA C 13 57.641 0.027 . . . . . . . 155 ARG CA . 27342 1 388 . 1 1 75 75 ARG CB C 13 30.483 0.062 . . . . . . . 155 ARG CB . 27342 1 389 . 1 1 75 75 ARG CG C 13 27.646 0.000 . . . . . . . 155 ARG CG . 27342 1 390 . 1 1 75 75 ARG CD C 13 43.657 0.000 . . . . . . . 155 ARG CD . 27342 1 391 . 1 1 75 75 ARG N N 15 120.924 0.011 . . . . . . . 155 ARG N . 27342 1 392 . 1 1 76 76 ARG H H 1 8.321 0.001 . . . . . . . 156 ARG HN . 27342 1 393 . 1 1 76 76 ARG C C 13 177.123 0.008 . . . . . . . 156 ARG C . 27342 1 394 . 1 1 76 76 ARG CA C 13 57.508 0.071 . . . . . . . 156 ARG CA . 27342 1 395 . 1 1 76 76 ARG CB C 13 30.410 0.075 . . . . . . . 156 ARG CB . 27342 1 396 . 1 1 76 76 ARG CG C 13 27.290 0.000 . . . . . . . 156 ARG CG . 27342 1 397 . 1 1 76 76 ARG CD C 13 43.618 0.000 . . . . . . . 156 ARG CD . 27342 1 398 . 1 1 76 76 ARG N N 15 122.524 0.032 . . . . . . . 156 ARG N . 27342 1 399 . 1 1 77 77 ILE H H 1 8.246 0.001 . . . . . . . 157 ILE HN . 27342 1 400 . 1 1 77 77 ILE C C 13 177.629 0.013 . . . . . . . 157 ILE C . 27342 1 401 . 1 1 77 77 ILE CA C 13 62.513 0.009 . . . . . . . 157 ILE CA . 27342 1 402 . 1 1 77 77 ILE CB C 13 38.265 0.048 . . . . . . . 157 ILE CB . 27342 1 403 . 1 1 77 77 ILE CG1 C 13 27.985 0.000 . . . . . . . 157 ILE CG1 . 27342 1 404 . 1 1 77 77 ILE CG2 C 13 17.332 0.000 . . . . . . . 157 ILE CG2 . 27342 1 405 . 1 1 77 77 ILE CD1 C 13 12.788 0.000 . . . . . . . 157 ILE CD1 . 27342 1 406 . 1 1 77 77 ILE N N 15 122.040 0.020 . . . . . . . 157 ILE N . 27342 1 407 . 1 1 78 78 LEU H H 1 8.258 0.002 . . . . . . . 158 LEU HN . 27342 1 408 . 1 1 78 78 LEU C C 13 178.085 0.006 . . . . . . . 158 LEU C . 27342 1 409 . 1 1 78 78 LEU CA C 13 56.114 0.009 . . . . . . . 158 LEU CA . 27342 1 410 . 1 1 78 78 LEU CB C 13 42.166 0.024 . . . . . . . 158 LEU CB . 27342 1 411 . 1 1 78 78 LEU CG C 13 27.005 0.000 . . . . . . . 158 LEU CG . 27342 1 412 . 1 1 78 78 LEU CD1 C 13 23.392 0.000 . . . . . . . 158 LEU CD1 . 27342 1 413 . 1 1 78 78 LEU CD2 C 13 24.936 0.000 . . . . . . . 158 LEU CD2 . 27342 1 414 . 1 1 78 78 LEU N N 15 124.679 0.079 . . . . . . . 158 LEU N . 27342 1 415 . 1 1 79 79 ALA H H 1 8.236 0.001 . . . . . . . 159 ALA HN . 27342 1 416 . 1 1 79 79 ALA C C 13 178.887 0.008 . . . . . . . 159 ALA C . 27342 1 417 . 1 1 79 79 ALA CA C 13 53.397 0.058 . . . . . . . 159 ALA CA . 27342 1 418 . 1 1 79 79 ALA CB C 13 18.976 0.081 . . . . . . . 159 ALA CB . 27342 1 419 . 1 1 79 79 ALA N N 15 123.925 0.015 . . . . . . . 159 ALA N . 27342 1 420 . 1 1 80 80 GLU H H 1 8.401 0.003 . . . . . . . 160 GLU HN . 27342 1 421 . 1 1 80 80 GLU C C 13 177.370 0.007 . . . . . . . 160 GLU C . 27342 1 422 . 1 1 80 80 GLU CA C 13 57.410 0.018 . . . . . . . 160 GLU CA . 27342 1 423 . 1 1 80 80 GLU CB C 13 29.877 0.005 . . . . . . . 160 GLU CB . 27342 1 424 . 1 1 80 80 GLU CG C 13 36.313 0.000 . . . . . . . 160 GLU CG . 27342 1 425 . 1 1 80 80 GLU N N 15 119.635 0.072 . . . . . . . 160 GLU N . 27342 1 426 . 1 1 81 81 SER H H 1 8.267 0.001 . . . . . . . 161 SER HN . 27342 1 427 . 1 1 81 81 SER C C 13 175.057 0.034 . . . . . . . 161 SER C . 27342 1 428 . 1 1 81 81 SER CA C 13 59.110 0.022 . . . . . . . 161 SER CA . 27342 1 429 . 1 1 81 81 SER CB C 13 63.692 0.004 . . . . . . . 161 SER CB . 27342 1 430 . 1 1 81 81 SER N N 15 116.005 0.022 . . . . . . . 161 SER N . 27342 1 431 . 1 1 82 82 ALA H H 1 8.266 0.001 . . . . . . . 162 ALA HN . 27342 1 432 . 1 1 82 82 ALA C C 13 178.211 0.011 . . . . . . . 162 ALA C . 27342 1 433 . 1 1 82 82 ALA CA C 13 53.061 0.018 . . . . . . . 162 ALA CA . 27342 1 434 . 1 1 82 82 ALA CB C 13 18.962 0.004 . . . . . . . 162 ALA CB . 27342 1 435 . 1 1 82 82 ALA N N 15 125.568 0.068 . . . . . . . 162 ALA N . 27342 1 436 . 1 1 83 83 ALA H H 1 8.202 0.001 . . . . . . . 163 ALA HN . 27342 1 437 . 1 1 83 83 ALA C C 13 178.050 0.010 . . . . . . . 163 ALA C . 27342 1 438 . 1 1 83 83 ALA CA C 13 53.040 0.019 . . . . . . . 163 ALA CA . 27342 1 439 . 1 1 83 83 ALA CB C 13 18.925 0.006 . . . . . . . 163 ALA CB . 27342 1 440 . 1 1 83 83 ALA N N 15 122.389 0.007 . . . . . . . 163 ALA N . 27342 1 441 . 1 1 84 84 ASN H H 1 8.328 0.000 . . . . . . . 164 ASN HN . 27342 1 442 . 1 1 84 84 ASN C C 13 176.038 0.007 . . . . . . . 164 ASN C . 27342 1 443 . 1 1 84 84 ASN CA C 13 53.318 0.029 . . . . . . . 164 ASN CA . 27342 1 444 . 1 1 84 84 ASN CB C 13 38.844 0.036 . . . . . . . 164 ASN CB . 27342 1 445 . 1 1 84 84 ASN N N 15 117.181 0.007 . . . . . . . 164 ASN N . 27342 1 446 . 1 1 85 85 GLY H H 1 8.386 0.001 . . . . . . . 165 GLY HN . 27342 1 447 . 1 1 85 85 GLY C C 13 174.939 0.004 . . . . . . . 165 GLY C . 27342 1 448 . 1 1 85 85 GLY CA C 13 45.706 0.009 . . . . . . . 165 GLY CA . 27342 1 449 . 1 1 85 85 GLY N N 15 109.226 0.018 . . . . . . . 165 GLY N . 27342 1 450 . 1 1 86 86 GLY H H 1 8.376 0.001 . . . . . . . 166 GLY HN . 27342 1 451 . 1 1 86 86 GLY C C 13 174.645 0.010 . . . . . . . 166 GLY C . 27342 1 452 . 1 1 86 86 GLY CA C 13 45.275 0.011 . . . . . . . 166 GLY CA . 27342 1 453 . 1 1 86 86 GLY N N 15 108.671 0.009 . . . . . . . 166 GLY N . 27342 1 454 . 1 1 87 87 GLY H H 1 8.345 0.001 . . . . . . . 167 GLY HN . 27342 1 455 . 1 1 87 87 GLY C C 13 173.786 0.005 . . . . . . . 167 GLY C . 27342 1 456 . 1 1 87 87 GLY CA C 13 44.942 0.024 . . . . . . . 167 GLY CA . 27342 1 457 . 1 1 87 87 GLY N N 15 108.823 0.009 . . . . . . . 167 GLY N . 27342 1 458 . 1 1 88 88 VAL H H 1 8.196 0.000 . . . . . . . 168 VAL HN . 27342 1 459 . 1 1 88 88 VAL C C 13 174.722 0.000 . . . . . . . 168 VAL C . 27342 1 460 . 1 1 88 88 VAL CA C 13 60.036 0.000 . . . . . . . 168 VAL CA . 27342 1 461 . 1 1 88 88 VAL CB C 13 32.576 0.000 . . . . . . . 168 VAL CB . 27342 1 462 . 1 1 88 88 VAL N N 15 121.276 0.007 . . . . . . . 168 VAL N . 27342 1 463 . 1 1 89 89 PRO C C 13 177.701 0.003 . . . . . . . 169 PRO C . 27342 1 464 . 1 1 89 89 PRO CA C 13 63.722 0.030 . . . . . . . 169 PRO CA . 27342 1 465 . 1 1 89 89 PRO CB C 13 32.088 0.054 . . . . . . . 169 PRO CB . 27342 1 466 . 1 1 89 89 PRO CG C 13 27.587 0.000 . . . . . . . 169 PRO CG . 27342 1 467 . 1 1 89 89 PRO CD C 13 51.176 0.000 . . . . . . . 169 PRO CD . 27342 1 468 . 1 1 90 90 GLY H H 1 8.639 0.001 . . . . . . . 170 GLY HN . 27342 1 469 . 1 1 90 90 GLY C C 13 174.210 0.007 . . . . . . . 170 GLY C . 27342 1 470 . 1 1 90 90 GLY CA C 13 45.279 0.012 . . . . . . . 170 GLY CA . 27342 1 471 . 1 1 90 90 GLY N N 15 109.854 0.015 . . . . . . . 170 GLY N . 27342 1 472 . 1 1 91 91 GLN H H 1 8.252 0.000 . . . . . . . 171 GLN HN . 27342 1 473 . 1 1 91 91 GLN C C 13 176.191 0.007 . . . . . . . 171 GLN C . 27342 1 474 . 1 1 91 91 GLN CA C 13 55.722 0.026 . . . . . . . 171 GLN CA . 27342 1 475 . 1 1 91 91 GLN CB C 13 29.535 0.013 . . . . . . . 171 GLN CB . 27342 1 476 . 1 1 91 91 GLN CG C 13 33.829 0.000 . . . . . . . 171 GLN CG . 27342 1 477 . 1 1 91 91 GLN N N 15 119.871 0.005 . . . . . . . 171 GLN N . 27342 1 478 . 1 1 92 92 LEU H H 1 8.533 0.001 . . . . . . . 172 LEU HN . 27342 1 479 . 1 1 92 92 LEU C C 13 178.025 0.008 . . . . . . . 172 LEU C . 27342 1 480 . 1 1 92 92 LEU CA C 13 55.510 0.031 . . . . . . . 172 LEU CA . 27342 1 481 . 1 1 92 92 LEU CB C 13 42.270 0.011 . . . . . . . 172 LEU CB . 27342 1 482 . 1 1 92 92 LEU CG C 13 26.982 0.000 . . . . . . . 172 LEU CG . 27342 1 483 . 1 1 92 92 LEU CD1 C 13 24.978 0.000 . . . . . . . 172 LEU CD1 . 27342 1 484 . 1 1 92 92 LEU CD2 C 13 23.452 0.000 . . . . . . . 172 LEU CD2 . 27342 1 485 . 1 1 92 92 LEU N N 15 124.072 0.009 . . . . . . . 172 LEU N . 27342 1 486 . 1 1 93 93 GLY H H 1 8.548 0.001 . . . . . . . 173 GLY HN . 27342 1 487 . 1 1 93 93 GLY C C 13 173.706 0.002 . . . . . . . 173 GLY C . 27342 1 488 . 1 1 93 93 GLY CA C 13 45.078 0.014 . . . . . . . 173 GLY CA . 27342 1 489 . 1 1 93 93 GLY N N 15 110.205 0.020 . . . . . . . 173 GLY N . 27342 1 490 . 1 1 94 94 ALA H H 1 8.215 0.001 . . . . . . . 174 ALA HN . 27342 1 491 . 1 1 94 94 ALA C C 13 177.666 0.005 . . . . . . . 174 ALA C . 27342 1 492 . 1 1 94 94 ALA CA C 13 52.298 0.031 . . . . . . . 174 ALA CA . 27342 1 493 . 1 1 94 94 ALA CB C 13 19.393 0.006 . . . . . . . 174 ALA CB . 27342 1 494 . 1 1 94 94 ALA N N 15 123.679 0.008 . . . . . . . 174 ALA N . 27342 1 495 . 1 1 95 95 GLN H H 1 8.528 0.001 . . . . . . . 175 GLN HN . 27342 1 496 . 1 1 95 95 GLN C C 13 173.935 0.000 . . . . . . . 175 GLN C . 27342 1 497 . 1 1 95 95 GLN CA C 13 53.479 0.000 . . . . . . . 175 GLN CA . 27342 1 498 . 1 1 95 95 GLN CB C 13 28.964 0.000 . . . . . . . 175 GLN CB . 27342 1 499 . 1 1 95 95 GLN N N 15 121.230 0.008 . . . . . . . 175 GLN N . 27342 1 500 . 1 1 96 96 PRO C C 13 176.251 0.001 . . . . . . . 176 PRO C . 27342 1 501 . 1 1 96 96 PRO CA C 13 62.842 0.009 . . . . . . . 176 PRO CA . 27342 1 502 . 1 1 96 96 PRO CB C 13 32.124 0.052 . . . . . . . 176 PRO CB . 27342 1 503 . 1 1 96 96 PRO CG C 13 27.479 0.000 . . . . . . . 176 PRO CG . 27342 1 504 . 1 1 96 96 PRO CD C 13 50.728 0.000 . . . . . . . 176 PRO CD . 27342 1 505 . 1 1 97 97 ALA H H 1 8.559 0.001 . . . . . . . 177 ALA HN . 27342 1 506 . 1 1 97 97 ALA C C 13 175.674 0.000 . . . . . . . 177 ALA C . 27342 1 507 . 1 1 97 97 ALA CA C 13 50.461 0.000 . . . . . . . 177 ALA CA . 27342 1 508 . 1 1 97 97 ALA CB C 13 17.935 0.000 . . . . . . . 177 ALA CB . 27342 1 509 . 1 1 97 97 ALA N N 15 126.113 0.018 . . . . . . . 177 ALA N . 27342 1 510 . 1 1 98 98 PRO C C 13 177.131 0.009 . . . . . . . 178 PRO C . 27342 1 511 . 1 1 98 98 PRO CA C 13 63.009 0.045 . . . . . . . 178 PRO CA . 27342 1 512 . 1 1 98 98 PRO CB C 13 32.189 0.045 . . . . . . . 178 PRO CB . 27342 1 513 . 1 1 98 98 PRO CG C 13 27.511 0.000 . . . . . . . 178 PRO CG . 27342 1 514 . 1 1 98 98 PRO CD C 13 50.608 0.000 . . . . . . . 178 PRO CD . 27342 1 515 . 1 1 99 99 THR H H 1 8.416 0.001 . . . . . . . 179 THR HN . 27342 1 516 . 1 1 99 99 THR C C 13 174.415 0.007 . . . . . . . 179 THR C . 27342 1 517 . 1 1 99 99 THR CA C 13 61.839 0.012 . . . . . . . 179 THR CA . 27342 1 518 . 1 1 99 99 THR CB C 13 70.018 0.005 . . . . . . . 179 THR CB . 27342 1 519 . 1 1 99 99 THR CG2 C 13 21.815 0.000 . . . . . . . 179 THR CG2 . 27342 1 520 . 1 1 99 99 THR N N 15 115.170 0.008 . . . . . . . 179 THR N . 27342 1 521 . 1 1 100 100 GLN H H 1 8.554 0.001 . . . . . . . 180 GLN HN . 27342 1 522 . 1 1 100 100 GLN C C 13 175.543 0.001 . . . . . . . 180 GLN C . 27342 1 523 . 1 1 100 100 GLN CA C 13 55.742 0.035 . . . . . . . 180 GLN CA . 27342 1 524 . 1 1 100 100 GLN CB C 13 29.725 0.044 . . . . . . . 180 GLN CB . 27342 1 525 . 1 1 100 100 GLN CG C 13 33.779 0.000 . . . . . . . 180 GLN CG . 27342 1 526 . 1 1 100 100 GLN N N 15 123.058 0.016 . . . . . . . 180 GLN N . 27342 1 527 . 1 1 101 101 GLU H H 1 8.601 0.001 . . . . . . . 181 GLU HN . 27342 1 528 . 1 1 101 101 GLU C C 13 175.307 0.004 . . . . . . . 181 GLU C . 27342 1 529 . 1 1 101 101 GLU CA C 13 56.284 0.015 . . . . . . . 181 GLU CA . 27342 1 530 . 1 1 101 101 GLU CB C 13 30.514 0.008 . . . . . . . 181 GLU CB . 27342 1 531 . 1 1 101 101 GLU CG C 13 36.074 0.000 . . . . . . . 181 GLU CG . 27342 1 532 . 1 1 101 101 GLU N N 15 123.437 0.013 . . . . . . . 181 GLU N . 27342 1 533 . 1 1 102 102 ASP H H 1 8.165 0.000 . . . . . . . 182 ASP HN . 27342 1 534 . 1 1 102 102 ASP C C 13 180.835 0.000 . . . . . . . 182 ASP C . 27342 1 535 . 1 1 102 102 ASP CA C 13 55.842 0.000 . . . . . . . 182 ASP CA . 27342 1 536 . 1 1 102 102 ASP CB C 13 41.942 0.000 . . . . . . . 182 ASP CB . 27342 1 537 . 1 1 102 102 ASP N N 15 127.087 0.013 . . . . . . . 182 ASP N . 27342 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 27342 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 800 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 0 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 9 hsqc_noe_sas_bpp_cpds . . . 27342 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 2 2 SER H H 1 . 1 1 2 2 SER N N 15 -0.508 -0.013 . . . 82 SER H . 82 SER N 27342 1 2 . 1 1 3 3 HIS H H 1 . 1 1 3 3 HIS N N 15 -0.310 -0.008 . . . 83 HIS H . 83 HIS N 27342 1 3 . 1 1 4 4 MET H H 1 . 1 1 4 4 MET N N 15 -0.058 -0.006 . . . 84 MET H . 84 MET N 27342 1 4 . 1 1 6 6 SER H H 1 . 1 1 6 6 SER N N 15 0.096 0.005 . . . 86 SER H . 86 SER N 27342 1 5 . 1 1 7 7 GLY H H 1 . 1 1 7 7 GLY N N 15 0.118 0.005 . . . 87 GLY H . 87 GLY N 27342 1 6 . 1 1 8 8 GLU H H 1 . 1 1 8 8 GLU N N 15 0.187 0.005 . . . 88 GLU H . 88 GLU N 27342 1 7 . 1 1 11 11 ALA H H 1 . 1 1 11 11 ALA N N 15 0.228 0.005 . . . 91 ALA H . 91 ALA N 27342 1 8 . 1 1 17 17 THR H H 1 . 1 1 17 17 THR N N 15 0.206 0.006 . . . 97 THR H . 97 THR N 27342 1 9 . 1 1 18 18 GLU H H 1 . 1 1 18 18 GLU N N 15 0.204 0.005 . . . 98 GLU H . 98 GLU N 27342 1 10 . 1 1 19 19 THR H H 1 . 1 1 19 19 THR N N 15 0.211 0.006 . . . 99 THR H . 99 THR N 27342 1 11 . 1 1 20 20 VAL H H 1 . 1 1 20 20 VAL N N 15 0.231 0.005 . . . 100 VAL H . 100 VAL N 27342 1 12 . 1 1 21 21 VAL H H 1 . 1 1 21 21 VAL N N 15 0.233 0.006 . . . 101 VAL H . 101 VAL N 27342 1 13 . 1 1 22 22 ALA H H 1 . 1 1 22 22 ALA N N 15 0.154 0.006 . . . 102 ALA H . 102 ALA N 27342 1 14 . 1 1 25 25 LEU H H 1 . 1 1 25 25 LEU N N 15 0.177 0.006 . . . 105 LEU H . 105 LEU N 27342 1 15 . 1 1 27 27 GLN H H 1 . 1 1 27 27 GLN N N 15 0.177 0.006 . . . 107 GLN H . 107 GLN N 27342 1 16 . 1 1 30 30 THR H H 1 . 1 1 30 30 THR N N 15 0.293 0.006 . . . 110 THR H . 110 THR N 27342 1 17 . 1 1 31 31 ALA H H 1 . 1 1 31 31 ALA N N 15 0.219 0.006 . . . 111 ALA H . 111 ALA N 27342 1 18 . 1 1 33 33 VAL H H 1 . 1 1 33 33 VAL N N 15 0.118 0.006 . . . 113 VAL H . 113 VAL N 27342 1 19 . 1 1 34 34 GLU H H 1 . 1 1 34 34 GLU N N 15 0.137 0.006 . . . 114 GLU H . 114 GLU N 27342 1 20 . 1 1 36 36 ALA H H 1 . 1 1 36 36 ALA N N 15 0.267 0.006 . . . 116 ALA H . 116 ALA N 27342 1 21 . 1 1 38 38 VAL H H 1 . 1 1 38 38 VAL N N 15 0.172 0.006 . . . 118 VAL H . 118 VAL N 27342 1 22 . 1 1 40 40 LEU H H 1 . 1 1 40 40 LEU N N 15 0.260 0.006 . . . 120 LEU H . 120 LEU N 27342 1 23 . 1 1 41 41 ALA H H 1 . 1 1 41 41 ALA N N 15 0.264 0.003 . . . 121 ALA H . 121 ALA N 27342 1 24 . 1 1 45 45 SER H H 1 . 1 1 45 45 SER N N 15 0.169 0.007 . . . 125 SER H . 125 SER N 27342 1 25 . 1 1 46 46 LEU H H 1 . 1 1 46 46 LEU N N 15 0.227 0.008 . . . 126 LEU H . 126 LEU N 27342 1 26 . 1 1 49 49 LEU H H 1 . 1 1 49 49 LEU N N 15 0.235 0.008 . . . 129 LEU H . 129 LEU N 27342 1 27 . 1 1 52 52 MET H H 1 . 1 1 52 52 MET N N 15 0.309 0.007 . . . 132 MET H . 132 MET N 27342 1 28 . 1 1 54 54 THR H H 1 . 1 1 54 54 THR N N 15 0.189 0.007 . . . 134 THR H . 134 THR N 27342 1 29 . 1 1 55 55 ASP H H 1 . 1 1 55 55 ASP N N 15 0.322 0.006 . . . 135 ASP H . 135 ASP N 27342 1 30 . 1 1 56 56 ASN H H 1 . 1 1 56 56 ASN N N 15 0.297 0.005 . . . 136 ASN H . 136 ASN N 27342 1 31 . 1 1 58 58 GLU H H 1 . 1 1 58 58 GLU N N 15 0.389 0.005 . . . 138 GLU H . 138 GLU N 27342 1 32 . 1 1 60 60 VAL H H 1 . 1 1 60 60 VAL N N 15 0.220 0.005 . . . 140 VAL H . 140 VAL N 27342 1 33 . 1 1 61 61 SER H H 1 . 1 1 61 61 SER N N 15 0.306 0.006 . . . 141 SER H . 141 SER N 27342 1 34 . 1 1 62 62 SER H H 1 . 1 1 62 62 SER N N 15 0.295 0.006 . . . 142 SER H . 142 SER N 27342 1 35 . 1 1 63 63 ALA H H 1 . 1 1 63 63 ALA N N 15 0.237 0.006 . . . 143 ALA H . 143 ALA N 27342 1 36 . 1 1 65 65 GLU H H 1 . 1 1 65 65 GLU N N 15 0.396 0.006 . . . 145 GLU H . 145 GLU N 27342 1 37 . 1 1 67 67 GLN H H 1 . 1 1 67 67 GLN N N 15 0.447 0.006 . . . 147 GLN H . 147 GLN N 27342 1 38 . 1 1 69 69 GLY H H 1 . 1 1 69 69 GLY N N 15 0.373 0.008 . . . 149 GLY H . 149 GLY N 27342 1 39 . 1 1 71 71 THR H H 1 . 1 1 71 71 THR N N 15 0.445 0.010 . . . 151 THR H . 151 THR N 27342 1 40 . 1 1 72 72 LEU H H 1 . 1 1 72 72 LEU N N 15 0.480 0.010 . . . 152 LEU H . 152 LEU N 27342 1 41 . 1 1 73 73 LEU H H 1 . 1 1 73 73 LEU N N 15 0.549 0.009 . . . 153 LEU H . 153 LEU N 27342 1 42 . 1 1 74 74 GLU H H 1 . 1 1 74 74 GLU N N 15 0.484 0.010 . . . 154 GLU H . 154 GLU N 27342 1 43 . 1 1 75 75 ARG H H 1 . 1 1 75 75 ARG N N 15 0.565 0.009 . . . 155 ARG H . 155 ARG N 27342 1 44 . 1 1 76 76 ARG H H 1 . 1 1 76 76 ARG N N 15 0.549 0.009 . . . 156 ARG H . 156 ARG N 27342 1 45 . 1 1 77 77 ILE H H 1 . 1 1 77 77 ILE N N 15 0.556 0.008 . . . 157 ILE H . 157 ILE N 27342 1 46 . 1 1 78 78 LEU H H 1 . 1 1 78 78 LEU N N 15 0.531 0.011 . . . 158 LEU H . 158 LEU N 27342 1 47 . 1 1 80 80 GLU H H 1 . 1 1 80 80 GLU N N 15 0.283 0.004 . . . 160 GLU H . 160 GLU N 27342 1 48 . 1 1 82 82 ALA H H 1 . 1 1 82 82 ALA N N 15 0.456 0.007 . . . 162 ALA H . 162 ALA N 27342 1 49 . 1 1 83 83 ALA H H 1 . 1 1 83 83 ALA N N 15 0.345 0.007 . . . 163 ALA H . 163 ALA N 27342 1 50 . 1 1 84 84 ASN H H 1 . 1 1 84 84 ASN N N 15 0.231 0.006 . . . 164 ASN H . 164 ASN N 27342 1 51 . 1 1 85 85 GLY H H 1 . 1 1 85 85 GLY N N 15 0.142 0.007 . . . 165 GLY H . 165 GLY N 27342 1 52 . 1 1 86 86 GLY H H 1 . 1 1 86 86 GLY N N 15 0.203 0.006 . . . 166 GLY H . 166 GLY N 27342 1 53 . 1 1 87 87 GLY H H 1 . 1 1 87 87 GLY N N 15 0.181 0.006 . . . 167 GLY H . 167 GLY N 27342 1 54 . 1 1 88 88 VAL H H 1 . 1 1 88 88 VAL N N 15 0.350 0.006 . . . 168 VAL H . 168 VAL N 27342 1 55 . 1 1 90 90 GLY H H 1 . 1 1 90 90 GLY N N 15 0.202 0.006 . . . 170 GLY H . 170 GLY N 27342 1 56 . 1 1 91 91 GLN H H 1 . 1 1 91 91 GLN N N 15 0.476 0.006 . . . 171 GLN H . 171 GLN N 27342 1 57 . 1 1 92 92 LEU H H 1 . 1 1 92 92 LEU N N 15 0.304 0.005 . . . 172 LEU H . 172 LEU N 27342 1 58 . 1 1 93 93 GLY H H 1 . 1 1 93 93 GLY N N 15 0.194 0.006 . . . 173 GLY H . 173 GLY N 27342 1 59 . 1 1 97 97 ALA H H 1 . 1 1 97 97 ALA N N 15 0.181 0.005 . . . 177 ALA H . 177 ALA N 27342 1 60 . 1 1 99 99 THR H H 1 . 1 1 99 99 THR N N 15 0.130 0.005 . . . 179 THR H . 179 THR N 27342 1 61 . 1 1 101 101 GLU H H 1 . 1 1 101 101 GLU N N 15 -0.167 -0.004 . . . 181 GLU H . 181 GLU N 27342 1 62 . 1 1 102 102 ASP H H 1 . 1 1 102 102 ASP N N 15 -0.354 -0.005 . . . 182 ASP H . 182 ASP N 27342 1 stop_ save_