data_34334 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34334 _Entry.Title ; NMR solution structure of the HVO_2922 protein from Haloferax volcanii ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-12-03 _Entry.Accession_date 2018-12-03 _Entry.Last_release_date 2018-12-07 _Entry.Original_release_date 2018-12-07 _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 . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34334 stop_ 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 N. Kubatova N. . . . 34334 2 H. Jonker H. R.A. . . 34334 3 K. Saxena K. . . . 34334 4 C. Richter C. . . . 34334 5 A. Marchfelder A. . . . 34334 6 H. Schwalbe H. . . . 34334 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'UNKNOWN FUNCTION' . 34334 'conserved hypothetical protein' . 34334 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34334 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 235 34334 '15N chemical shifts' 63 34334 '1H chemical shifts' 399 34334 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2019-06-07 . original BMRB . 34334 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6Q2Z . 34334 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34334 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution structure and dynamics of HVO_2922 protein from Haloferax volcanii ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'to be published' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 N. Kubatova N. . . . 34334 1 2 H. Jonker H. R.A. . . 34334 1 3 K. Saxena K. . . . 34334 1 4 C. Richter C. . . . 34334 1 5 A. Marchfelder A. . . . 34334 1 6 H. Schwalbe H. . . . 34334 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34334 _Assembly.ID 1 _Assembly.Name 'UPF0339 family protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'entity_1, 1' 1 $entity_1 A A yes . . . . . . 34334 1 2 'entity_1, 2' 1 $entity_1 B B yes . . . . . . 34334 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34334 _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 A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MNKAHFEVFVDAADKYRWRL VHDNGNILADSGEGYASKQK AKQGIESVKRNAPDADVIEA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 60 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6686.416 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'conserved hypothetical protein HVO_2922 from Haloferax volcanii' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 1 101 MET . 34334 1 2 102 ASN . 34334 1 3 103 LYS . 34334 1 4 104 ALA . 34334 1 5 105 HIS . 34334 1 6 106 PHE . 34334 1 7 107 GLU . 34334 1 8 108 VAL . 34334 1 9 109 PHE . 34334 1 10 110 VAL . 34334 1 11 111 ASP . 34334 1 12 112 ALA . 34334 1 13 113 ALA . 34334 1 14 114 ASP . 34334 1 15 115 LYS . 34334 1 16 116 TYR . 34334 1 17 117 ARG . 34334 1 18 118 TRP . 34334 1 19 119 ARG . 34334 1 20 120 LEU . 34334 1 21 121 VAL . 34334 1 22 122 HIS . 34334 1 23 123 ASP . 34334 1 24 124 ASN . 34334 1 25 125 GLY . 34334 1 26 126 ASN . 34334 1 27 127 ILE . 34334 1 28 128 LEU . 34334 1 29 129 ALA . 34334 1 30 130 ASP . 34334 1 31 131 SER . 34334 1 32 132 GLY . 34334 1 33 133 GLU . 34334 1 34 134 GLY . 34334 1 35 135 TYR . 34334 1 36 136 ALA . 34334 1 37 137 SER . 34334 1 38 138 LYS . 34334 1 39 139 GLN . 34334 1 40 140 LYS . 34334 1 41 141 ALA . 34334 1 42 142 LYS . 34334 1 43 143 GLN . 34334 1 44 144 GLY . 34334 1 45 145 ILE . 34334 1 46 146 GLU . 34334 1 47 147 SER . 34334 1 48 148 VAL . 34334 1 49 149 LYS . 34334 1 50 150 ARG . 34334 1 51 151 ASN . 34334 1 52 152 ALA . 34334 1 53 153 PRO . 34334 1 54 154 ASP . 34334 1 55 155 ALA . 34334 1 56 156 ASP . 34334 1 57 157 VAL . 34334 1 58 158 ILE . 34334 1 59 159 GLU . 34334 1 60 160 ALA . 34334 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 34334 1 . ASN 2 2 34334 1 . LYS 3 3 34334 1 . ALA 4 4 34334 1 . HIS 5 5 34334 1 . PHE 6 6 34334 1 . GLU 7 7 34334 1 . VAL 8 8 34334 1 . PHE 9 9 34334 1 . VAL 10 10 34334 1 . ASP 11 11 34334 1 . ALA 12 12 34334 1 . ALA 13 13 34334 1 . ASP 14 14 34334 1 . LYS 15 15 34334 1 . TYR 16 16 34334 1 . ARG 17 17 34334 1 . TRP 18 18 34334 1 . ARG 19 19 34334 1 . LEU 20 20 34334 1 . VAL 21 21 34334 1 . HIS 22 22 34334 1 . ASP 23 23 34334 1 . ASN 24 24 34334 1 . GLY 25 25 34334 1 . ASN 26 26 34334 1 . ILE 27 27 34334 1 . LEU 28 28 34334 1 . ALA 29 29 34334 1 . ASP 30 30 34334 1 . SER 31 31 34334 1 . GLY 32 32 34334 1 . GLU 33 33 34334 1 . GLY 34 34 34334 1 . TYR 35 35 34334 1 . ALA 36 36 34334 1 . SER 37 37 34334 1 . LYS 38 38 34334 1 . GLN 39 39 34334 1 . LYS 40 40 34334 1 . ALA 41 41 34334 1 . LYS 42 42 34334 1 . GLN 43 43 34334 1 . GLY 44 44 34334 1 . ILE 45 45 34334 1 . GLU 46 46 34334 1 . SER 47 47 34334 1 . VAL 48 48 34334 1 . LYS 49 49 34334 1 . ARG 50 50 34334 1 . ASN 51 51 34334 1 . ALA 52 52 34334 1 . PRO 53 53 34334 1 . ASP 54 54 34334 1 . ALA 55 55 34334 1 . ASP 56 56 34334 1 . VAL 57 57 34334 1 . ILE 58 58 34334 1 . GLU 59 59 34334 1 . ALA 60 60 34334 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 34334 _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 . 309800 organism . 'Haloferax volcanii' 'Halobacterium volcanii' . . Archaea . Halobacterium volcanii . . . . . . . 29605 . . . HVO_2922 'Haloferax volcanii (strain ATCC 29605 / DSM 3757 / JCM 8879 / NBRC 14742 / NCIMB 2012 / VKM B-1768 / DS2)' 34334 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 34334 _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' . . 511693 Escherichia coli BL21 T7-Express . plasmid . . pE-SUMO . . . 34334 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34334 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '5.0 mM [U-15N] HVO_2922, 50 mM sodium phosphate, 100 mM sodium chloride, 3 mM DTT, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 HVO_2922 [U-15N] . . 1 $entity_1 . . 5.0 . . mM . . . . 34334 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 34334 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 34334 1 4 DTT 'natural abundance' . . . . . . 3 . . mM . . . . 34334 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34334 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.0 mM [U-13C; U-15N] HVO_2922, 50 mM sodium phosphate, 100 mM sodium chloride, 3 mM DTT, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 HVO_2922 '[U-13C; U-15N]' . . 1 $entity_1 . . 2.0 . . mM . . . . 34334 2 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 34334 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 34334 2 4 DTT 'natural abundance' . . . . . . 3 . . mM . . . . 34334 2 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 34334 _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' 232 . mM 34334 1 pH 7.5 . pH 34334 1 pressure 1 . atm 34334 1 temperature 298 . K 34334 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34334 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34334 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 34334 1 processing 34334 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34334 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version 3.114 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Goddard and Kneller' . . 34334 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34334 2 'data analysis' 34334 2 'peak picking' 34334 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34334 _Software.ID 3 _Software.Type . _Software.Name TALOS _Software.Version N _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen and Bax' . . 34334 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 34334 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34334 _Software.ID 4 _Software.Type . _Software.Name TENSOR _Software.Version 2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Dosset, Marion, Blackledge' . . 34334 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 34334 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34334 _Software.ID 5 _Software.Type . _Software.Name CYANA _Software.Version 3.97 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34334 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34334 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 34334 _Software.ID 6 _Software.Type . _Software.Name CNS _Software.Version 1.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 34334 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34334 6 stop_ save_ save_software_7 _Software.Sf_category software _Software.Sf_framecode software_7 _Software.Entry_ID 34334 _Software.ID 7 _Software.Type . _Software.Name ARIA _Software.Version '1.2 HJ' _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34334 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34334 7 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 34334 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance Bruker 600' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34334 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance Bruker 700' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 34334 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance Bruker 800' _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 34334 _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 NMR_spectrometer_1 Bruker 'Avance Bruker 600' . 600 . . . 34334 1 2 NMR_spectrometer_2 Bruker 'Avance Bruker 700' . 700 . . . 34334 1 3 NMR_spectrometer_3 Bruker 'Avance Bruker 800' . 800 . . . 34334 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 34334 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34334 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 34334 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34334 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34334 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34334 1 6 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34334 1 7 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34334 1 8 '2D 1H-15N HETNOE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34334 1 9 '2D 1H-15N T1' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34334 1 10 '2D 1H-15N T2' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34334 1 11 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34334 1 12 '3D HN(COCA)CB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34334 1 13 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34334 1 14 '3D (H)CC(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34334 1 15 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 34334 1 16 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 34334 1 17 '3D 1H-13C TOCSY aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34334 1 18 '2D (HB)CB(CGCD)HD' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 34334 1 19 '2D (HB)CB(CGCDCE)HE' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 34334 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 34334 _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 C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 34334 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34334 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34334 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 34334 _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 $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 'backbone and sidechain resonance assignment of the HVO_2922 protein from Haloferax volcanii' _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' . . . 34334 1 2 '2D 1H-13C HSQC aliphatic' . . . 34334 1 3 '2D 1H-1H NOESY' . . . 34334 1 4 '2D 1H-1H TOCSY' . . . 34334 1 5 '3D 1H-15N NOESY' . . . 34334 1 6 '3D 1H-15N TOCSY' . . . 34334 1 7 '3D HNHA' . . . 34334 1 8 '2D 1H-15N HETNOE' . . . 34334 1 9 '2D 1H-15N T1' . . . 34334 1 10 '2D 1H-15N T2' . . . 34334 1 11 '3D HNCACB' . . . 34334 1 12 '3D HN(COCA)CB' . . . 34334 1 13 '3D HNCO' . . . 34334 1 14 '3D (H)CC(CO)NH' . . . 34334 1 15 '3D HCCH-TOCSY' . . . 34334 1 16 '3D 1H-13C NOESY aliphatic' . . . 34334 1 17 '3D 1H-13C TOCSY aromatic' . . . 34334 1 18 '2D (HB)CB(CGCD)HD' . . . 34334 1 19 '2D (HB)CB(CGCDCE)HE' . . . 34334 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 MET HA H 1 3.86 0.02 . 1 . . . . A 101 MET HA . 34334 1 2 . 1 1 1 1 MET HB2 H 1 2.19 0.02 . 2 . . . . A 101 MET HB2 . 34334 1 3 . 1 1 1 1 MET HB3 H 1 2.12 0.02 . 2 . . . . A 101 MET HB3 . 34334 1 4 . 1 1 1 1 MET HG2 H 1 2.64 0.02 . 2 . . . . A 101 MET HG2 . 34334 1 5 . 1 1 1 1 MET HG3 H 1 2.64 0.02 . 2 . . . . A 101 MET HG3 . 34334 1 6 . 1 1 1 1 MET HE1 H 1 2.11 0.02 . 1 . . . . A 101 MET HE1 . 34334 1 7 . 1 1 1 1 MET HE2 H 1 2.11 0.02 . 1 . . . . A 101 MET HE2 . 34334 1 8 . 1 1 1 1 MET HE3 H 1 2.11 0.02 . 1 . . . . A 101 MET HE3 . 34334 1 9 . 1 1 1 1 MET CA C 13 56.81 0.10 . 1 . . . . A 101 MET CA . 34334 1 10 . 1 1 1 1 MET CG C 13 31.58 0.10 . 1 . . . . A 101 MET CG . 34334 1 11 . 1 1 1 1 MET CE C 13 16.92 0.10 . 1 . . . . A 101 MET CE . 34334 1 12 . 1 1 2 2 ASN HA H 1 4.82 0.02 . 1 . . . . A 102 ASN HA . 34334 1 13 . 1 1 2 2 ASN HB2 H 1 2.92 0.02 . 2 . . . . A 102 ASN HB2 . 34334 1 14 . 1 1 2 2 ASN HB3 H 1 2.83 0.02 . 2 . . . . A 102 ASN HB3 . 34334 1 15 . 1 1 2 2 ASN HD21 H 1 7.10 0.02 . 2 . . . . A 102 ASN HD21 . 34334 1 16 . 1 1 2 2 ASN HD22 H 1 7.71 0.02 . 2 . . . . A 102 ASN HD22 . 34334 1 17 . 1 1 2 2 ASN C C 13 174.71 0.10 . 1 . . . . A 102 ASN C . 34334 1 18 . 1 1 2 2 ASN CA C 13 53.48 0.10 . 1 . . . . A 102 ASN CA . 34334 1 19 . 1 1 2 2 ASN CB C 13 39.17 0.10 . 1 . . . . A 102 ASN CB . 34334 1 20 . 1 1 2 2 ASN ND2 N 15 113.25 0.10 . 1 . . . . A 102 ASN ND2 . 34334 1 21 . 1 1 3 3 LYS H H 1 8.19 0.02 . 1 . . . . A 103 LYS H . 34334 1 22 . 1 1 3 3 LYS HA H 1 4.41 0.02 . 1 . . . . A 103 LYS HA . 34334 1 23 . 1 1 3 3 LYS HB2 H 1 1.60 0.02 . 2 . . . . A 103 LYS HB2 . 34334 1 24 . 1 1 3 3 LYS HB3 H 1 1.77 0.02 . 2 . . . . A 103 LYS HB3 . 34334 1 25 . 1 1 3 3 LYS HG2 H 1 1.46 0.02 . 2 . . . . A 103 LYS HG2 . 34334 1 26 . 1 1 3 3 LYS HG3 H 1 1.38 0.02 . 2 . . . . A 103 LYS HG3 . 34334 1 27 . 1 1 3 3 LYS HD2 H 1 1.73 0.02 . 2 . . . . A 103 LYS HD2 . 34334 1 28 . 1 1 3 3 LYS HD3 H 1 1.73 0.02 . 2 . . . . A 103 LYS HD3 . 34334 1 29 . 1 1 3 3 LYS HE2 H 1 3.05 0.02 . 2 . . . . A 103 LYS HE2 . 34334 1 30 . 1 1 3 3 LYS HE3 H 1 3.05 0.02 . 2 . . . . A 103 LYS HE3 . 34334 1 31 . 1 1 3 3 LYS C C 13 173.96 0.10 . 1 . . . . A 103 LYS C . 34334 1 32 . 1 1 3 3 LYS CA C 13 55.61 0.10 . 1 . . . . A 103 LYS CA . 34334 1 33 . 1 1 3 3 LYS CB C 13 33.73 0.10 . 1 . . . . A 103 LYS CB . 34334 1 34 . 1 1 3 3 LYS CG C 13 24.69 0.10 . 1 . . . . A 103 LYS CG . 34334 1 35 . 1 1 3 3 LYS CD C 13 29.08 0.10 . 1 . . . . A 103 LYS CD . 34334 1 36 . 1 1 3 3 LYS CE C 13 42.19 0.10 . 1 . . . . A 103 LYS CE . 34334 1 37 . 1 1 3 3 LYS N N 15 120.98 0.10 . 1 . . . . A 103 LYS N . 34334 1 38 . 1 1 4 4 ALA H H 1 7.99 0.02 . 1 . . . . A 104 ALA H . 34334 1 39 . 1 1 4 4 ALA HA H 1 4.89 0.02 . 1 . . . . A 104 ALA HA . 34334 1 40 . 1 1 4 4 ALA HB1 H 1 0.93 0.02 . 1 . . . . A 104 ALA HB1 . 34334 1 41 . 1 1 4 4 ALA HB2 H 1 0.93 0.02 . 1 . . . . A 104 ALA HB2 . 34334 1 42 . 1 1 4 4 ALA HB3 H 1 0.93 0.02 . 1 . . . . A 104 ALA HB3 . 34334 1 43 . 1 1 4 4 ALA C C 13 175.46 0.10 . 1 . . . . A 104 ALA C . 34334 1 44 . 1 1 4 4 ALA CA C 13 50.74 0.10 . 1 . . . . A 104 ALA CA . 34334 1 45 . 1 1 4 4 ALA CB C 13 22.35 0.10 . 1 . . . . A 104 ALA CB . 34334 1 46 . 1 1 4 4 ALA N N 15 120.22 0.10 . 1 . . . . A 104 ALA N . 34334 1 47 . 1 1 5 5 HIS H H 1 8.53 0.02 . 1 . . . . A 105 HIS H . 34334 1 48 . 1 1 5 5 HIS HA H 1 5.20 0.02 . 1 . . . . A 105 HIS HA . 34334 1 49 . 1 1 5 5 HIS HB2 H 1 3.21 0.02 . 2 . . . . A 105 HIS HB2 . 34334 1 50 . 1 1 5 5 HIS HB3 H 1 3.10 0.02 . 2 . . . . A 105 HIS HB3 . 34334 1 51 . 1 1 5 5 HIS HD2 H 1 6.89 0.02 . 1 . . . . A 105 HIS HD2 . 34334 1 52 . 1 1 5 5 HIS HE1 H 1 6.89 0.02 . 1 . . . . A 105 HIS HE1 . 34334 1 53 . 1 1 5 5 HIS C C 13 173.49 0.10 . 1 . . . . A 105 HIS C . 34334 1 54 . 1 1 5 5 HIS CA C 13 55.45 0.10 . 1 . . . . A 105 HIS CA . 34334 1 55 . 1 1 5 5 HIS CB C 13 31.57 0.20 . 1 . . . . A 105 HIS CB . 34334 1 56 . 1 1 5 5 HIS N N 15 112.35 0.20 . 1 . . . . A 105 HIS N . 34334 1 57 . 1 1 6 6 PHE H H 1 9.92 0.04 . 1 . . . . A 106 PHE H . 34334 1 58 . 1 1 6 6 PHE HA H 1 5.58 0.02 . 1 . . . . A 106 PHE HA . 34334 1 59 . 1 1 6 6 PHE HB2 H 1 3.22 0.02 . 2 . . . . A 106 PHE HB2 . 34334 1 60 . 1 1 6 6 PHE HB3 H 1 2.86 0.02 . 2 . . . . A 106 PHE HB3 . 34334 1 61 . 1 1 6 6 PHE HD1 H 1 6.96 0.02 . 3 . . . . A 106 PHE HD1 . 34334 1 62 . 1 1 6 6 PHE HD2 H 1 6.96 0.02 . 3 . . . . A 106 PHE HD2 . 34334 1 63 . 1 1 6 6 PHE C C 13 176.06 0.10 . 1 . . . . A 106 PHE C . 34334 1 64 . 1 1 6 6 PHE CA C 13 58.04 0.10 . 1 . . . . A 106 PHE CA . 34334 1 65 . 1 1 6 6 PHE CB C 13 42.53 0.20 . 1 . . . . A 106 PHE CB . 34334 1 66 . 1 1 6 6 PHE N N 15 121.37 0.20 . 1 . . . . A 106 PHE N . 34334 1 67 . 1 1 7 7 GLU H H 1 9.76 0.02 . 1 . . . . A 107 GLU H . 34334 1 68 . 1 1 7 7 GLU HA H 1 5.61 0.02 . 1 . . . . A 107 GLU HA . 34334 1 69 . 1 1 7 7 GLU HB2 H 1 2.18 0.02 . 2 . . . . A 107 GLU HB2 . 34334 1 70 . 1 1 7 7 GLU HB3 H 1 2.18 0.02 . 2 . . . . A 107 GLU HB3 . 34334 1 71 . 1 1 7 7 GLU HG2 H 1 2.40 0.02 . 2 . . . . A 107 GLU HG2 . 34334 1 72 . 1 1 7 7 GLU HG3 H 1 2.37 0.02 . 2 . . . . A 107 GLU HG3 . 34334 1 73 . 1 1 7 7 GLU C C 13 176.35 0.10 . 1 . . . . A 107 GLU C . 34334 1 74 . 1 1 7 7 GLU CA C 13 54.73 0.10 . 1 . . . . A 107 GLU CA . 34334 1 75 . 1 1 7 7 GLU CB C 13 32.71 0.10 . 1 . . . . A 107 GLU CB . 34334 1 76 . 1 1 7 7 GLU CG C 13 36.94 0.10 . 1 . . . . A 107 GLU CG . 34334 1 77 . 1 1 7 7 GLU N N 15 120.92 0.10 . 1 . . . . A 107 GLU N . 34334 1 78 . 1 1 8 8 VAL H H 1 9.07 0.02 . 1 . . . . A 108 VAL H . 34334 1 79 . 1 1 8 8 VAL HA H 1 5.31 0.02 . 1 . . . . A 108 VAL HA . 34334 1 80 . 1 1 8 8 VAL HB H 1 2.10 0.02 . 1 . . . . A 108 VAL HB . 34334 1 81 . 1 1 8 8 VAL HG11 H 1 0.97 0.02 . 2 . . . . A 108 VAL HG11 . 34334 1 82 . 1 1 8 8 VAL HG12 H 1 0.97 0.02 . 2 . . . . A 108 VAL HG12 . 34334 1 83 . 1 1 8 8 VAL HG13 H 1 0.97 0.02 . 2 . . . . A 108 VAL HG13 . 34334 1 84 . 1 1 8 8 VAL HG21 H 1 1.15 0.02 . 2 . . . . A 108 VAL HG21 . 34334 1 85 . 1 1 8 8 VAL HG22 H 1 1.15 0.02 . 2 . . . . A 108 VAL HG22 . 34334 1 86 . 1 1 8 8 VAL HG23 H 1 1.15 0.02 . 2 . . . . A 108 VAL HG23 . 34334 1 87 . 1 1 8 8 VAL C C 13 174.99 0.10 . 1 . . . . A 108 VAL C . 34334 1 88 . 1 1 8 8 VAL CA C 13 61.50 0.10 . 1 . . . . A 108 VAL CA . 34334 1 89 . 1 1 8 8 VAL CB C 13 33.62 0.10 . 1 . . . . A 108 VAL CB . 34334 1 90 . 1 1 8 8 VAL CG1 C 13 22.73 0.10 . 1 . . . . A 108 VAL CG1 . 34334 1 91 . 1 1 8 8 VAL CG2 C 13 21.59 0.10 . 1 . . . . A 108 VAL CG2 . 34334 1 92 . 1 1 8 8 VAL N N 15 124.37 0.10 . 1 . . . . A 108 VAL N . 34334 1 93 . 1 1 9 9 PHE H H 1 8.87 0.02 . 1 . . . . A 109 PHE H . 34334 1 94 . 1 1 9 9 PHE HA H 1 5.35 0.02 . 1 . . . . A 109 PHE HA . 34334 1 95 . 1 1 9 9 PHE HB2 H 1 3.19 0.02 . 2 . . . . A 109 PHE HB2 . 34334 1 96 . 1 1 9 9 PHE HB3 H 1 2.97 0.02 . 2 . . . . A 109 PHE HB3 . 34334 1 97 . 1 1 9 9 PHE HD1 H 1 7.02 0.02 . 3 . . . . A 109 PHE HD1 . 34334 1 98 . 1 1 9 9 PHE HD2 H 1 7.02 0.02 . 3 . . . . A 109 PHE HD2 . 34334 1 99 . 1 1 9 9 PHE HE1 H 1 7.06 0.02 . 3 . . . . A 109 PHE HE1 . 34334 1 100 . 1 1 9 9 PHE HE2 H 1 7.06 0.02 . 3 . . . . A 109 PHE HE2 . 34334 1 101 . 1 1 9 9 PHE C C 13 171.42 0.10 . 1 . . . . A 109 PHE C . 34334 1 102 . 1 1 9 9 PHE CA C 13 55.44 0.10 . 1 . . . . A 109 PHE CA . 34334 1 103 . 1 1 9 9 PHE CB C 13 42.25 0.10 . 1 . . . . A 109 PHE CB . 34334 1 104 . 1 1 9 9 PHE N N 15 125.76 0.10 . 1 . . . . A 109 PHE N . 34334 1 105 . 1 1 10 10 VAL H H 1 8.59 0.02 . 1 . . . . A 110 VAL H . 34334 1 106 . 1 1 10 10 VAL HA H 1 4.39 0.02 . 1 . . . . A 110 VAL HA . 34334 1 107 . 1 1 10 10 VAL HB H 1 1.69 0.02 . 1 . . . . A 110 VAL HB . 34334 1 108 . 1 1 10 10 VAL HG11 H 1 0.45 0.02 . 2 . . . . A 110 VAL HG11 . 34334 1 109 . 1 1 10 10 VAL HG12 H 1 0.45 0.02 . 2 . . . . A 110 VAL HG12 . 34334 1 110 . 1 1 10 10 VAL HG13 H 1 0.45 0.02 . 2 . . . . A 110 VAL HG13 . 34334 1 111 . 1 1 10 10 VAL HG21 H 1 0.77 0.02 . 2 . . . . A 110 VAL HG21 . 34334 1 112 . 1 1 10 10 VAL HG22 H 1 0.77 0.02 . 2 . . . . A 110 VAL HG22 . 34334 1 113 . 1 1 10 10 VAL HG23 H 1 0.77 0.02 . 2 . . . . A 110 VAL HG23 . 34334 1 114 . 1 1 10 10 VAL C C 13 176.31 0.10 . 1 . . . . A 110 VAL C . 34334 1 115 . 1 1 10 10 VAL CA C 13 60.61 0.10 . 1 . . . . A 110 VAL CA . 34334 1 116 . 1 1 10 10 VAL CB C 13 33.05 0.10 . 1 . . . . A 110 VAL CB . 34334 1 117 . 1 1 10 10 VAL CG1 C 13 21.72 0.10 . 1 . . . . A 110 VAL CG1 . 34334 1 118 . 1 1 10 10 VAL CG2 C 13 20.94 0.10 . 1 . . . . A 110 VAL CG2 . 34334 1 119 . 1 1 10 10 VAL N N 15 120.24 0.10 . 1 . . . . A 110 VAL N . 34334 1 120 . 1 1 11 11 ASP H H 1 9.13 0.02 . 1 . . . . A 111 ASP H . 34334 1 121 . 1 1 11 11 ASP HA H 1 4.79 0.02 . 1 . . . . A 111 ASP HA . 34334 1 122 . 1 1 11 11 ASP HB2 H 1 3.41 0.02 . 2 . . . . A 111 ASP HB2 . 34334 1 123 . 1 1 11 11 ASP HB3 H 1 2.31 0.02 . 2 . . . . A 111 ASP HB3 . 34334 1 124 . 1 1 11 11 ASP C C 13 177.77 0.10 . 1 . . . . A 111 ASP C . 34334 1 125 . 1 1 11 11 ASP CA C 13 52.47 0.10 . 1 . . . . A 111 ASP CA . 34334 1 126 . 1 1 11 11 ASP CB C 13 42.38 0.10 . 1 . . . . A 111 ASP CB . 34334 1 127 . 1 1 11 11 ASP N N 15 129.66 0.10 . 1 . . . . A 111 ASP N . 34334 1 128 . 1 1 12 12 ALA H H 1 8.14 0.02 . 1 . . . . A 112 ALA H . 34334 1 129 . 1 1 12 12 ALA HA H 1 4.20 0.02 . 1 . . . . A 112 ALA HA . 34334 1 130 . 1 1 12 12 ALA HB1 H 1 1.45 0.02 . 1 . . . . A 112 ALA HB1 . 34334 1 131 . 1 1 12 12 ALA HB2 H 1 1.45 0.02 . 1 . . . . A 112 ALA HB2 . 34334 1 132 . 1 1 12 12 ALA HB3 H 1 1.45 0.02 . 1 . . . . A 112 ALA HB3 . 34334 1 133 . 1 1 12 12 ALA C C 13 177.73 0.10 . 1 . . . . A 112 ALA C . 34334 1 134 . 1 1 12 12 ALA CA C 13 53.99 0.10 . 1 . . . . A 112 ALA CA . 34334 1 135 . 1 1 12 12 ALA CB C 13 18.53 0.10 . 1 . . . . A 112 ALA CB . 34334 1 136 . 1 1 12 12 ALA N N 15 118.82 0.10 . 1 . . . . A 112 ALA N . 34334 1 137 . 1 1 13 13 ALA H H 1 8.42 0.02 . 1 . . . . A 113 ALA H . 34334 1 138 . 1 1 13 13 ALA HA H 1 4.48 0.02 . 1 . . . . A 113 ALA HA . 34334 1 139 . 1 1 13 13 ALA HB1 H 1 1.35 0.02 . 1 . . . . A 113 ALA HB1 . 34334 1 140 . 1 1 13 13 ALA HB2 H 1 1.35 0.02 . 1 . . . . A 113 ALA HB2 . 34334 1 141 . 1 1 13 13 ALA HB3 H 1 1.35 0.02 . 1 . . . . A 113 ALA HB3 . 34334 1 142 . 1 1 13 13 ALA C C 13 176.22 0.10 . 1 . . . . A 113 ALA C . 34334 1 143 . 1 1 13 13 ALA CA C 13 51.05 0.10 . 1 . . . . A 113 ALA CA . 34334 1 144 . 1 1 13 13 ALA CB C 13 18.78 0.10 . 1 . . . . A 113 ALA CB . 34334 1 145 . 1 1 13 13 ALA N N 15 122.79 0.10 . 1 . . . . A 113 ALA N . 34334 1 146 . 1 1 14 14 ASP H H 1 8.00 0.02 . 1 . . . . A 114 ASP H . 34334 1 147 . 1 1 14 14 ASP HA H 1 4.08 0.02 . 1 . . . . A 114 ASP HA . 34334 1 148 . 1 1 14 14 ASP HB2 H 1 2.92 0.02 . 2 . . . . A 114 ASP HB2 . 34334 1 149 . 1 1 14 14 ASP HB3 H 1 2.83 0.02 . 2 . . . . A 114 ASP HB3 . 34334 1 150 . 1 1 14 14 ASP C C 13 175.01 0.10 . 1 . . . . A 114 ASP C . 34334 1 151 . 1 1 14 14 ASP CA C 13 56.18 0.10 . 1 . . . . A 114 ASP CA . 34334 1 152 . 1 1 14 14 ASP CB C 13 39.22 0.10 . 1 . . . . A 114 ASP CB . 34334 1 153 . 1 1 14 14 ASP N N 15 114.00 0.10 . 1 . . . . A 114 ASP N . 34334 1 154 . 1 1 15 15 LYS H H 1 8.30 0.02 . 1 . . . . A 115 LYS H . 34334 1 155 . 1 1 15 15 LYS HA H 1 4.52 0.02 . 1 . . . . A 115 LYS HA . 34334 1 156 . 1 1 15 15 LYS HB2 H 1 2.02 0.02 . 2 . . . . A 115 LYS HB2 . 34334 1 157 . 1 1 15 15 LYS HB3 H 1 1.40 0.02 . 2 . . . . A 115 LYS HB3 . 34334 1 158 . 1 1 15 15 LYS HG2 H 1 1.34 0.02 . 2 . . . . A 115 LYS HG2 . 34334 1 159 . 1 1 15 15 LYS HG3 H 1 1.20 0.02 . 2 . . . . A 115 LYS HG3 . 34334 1 160 . 1 1 15 15 LYS HD2 H 1 1.47 0.02 . 2 . . . . A 115 LYS HD2 . 34334 1 161 . 1 1 15 15 LYS HD3 H 1 1.36 0.02 . 2 . . . . A 115 LYS HD3 . 34334 1 162 . 1 1 15 15 LYS HE2 H 1 2.91 0.02 . 2 . . . . A 115 LYS HE2 . 34334 1 163 . 1 1 15 15 LYS HE3 H 1 2.91 0.02 . 2 . . . . A 115 LYS HE3 . 34334 1 164 . 1 1 15 15 LYS C C 13 175.43 0.10 . 1 . . . . A 115 LYS C . 34334 1 165 . 1 1 15 15 LYS CA C 13 53.88 0.10 . 1 . . . . A 115 LYS CA . 34334 1 166 . 1 1 15 15 LYS CB C 13 32.63 0.10 . 1 . . . . A 115 LYS CB . 34334 1 167 . 1 1 15 15 LYS CG C 13 24.75 0.10 . 1 . . . . A 115 LYS CG . 34334 1 168 . 1 1 15 15 LYS CD C 13 28.43 0.10 . 1 . . . . A 115 LYS CD . 34334 1 169 . 1 1 15 15 LYS CE C 13 42.40 0.10 . 1 . . . . A 115 LYS CE . 34334 1 170 . 1 1 15 15 LYS N N 15 118.33 0.10 . 1 . . . . A 115 LYS N . 34334 1 171 . 1 1 16 16 TYR H H 1 8.98 0.02 . 1 . . . . A 116 TYR H . 34334 1 172 . 1 1 16 16 TYR HA H 1 4.82 0.02 . 1 . . . . A 116 TYR HA . 34334 1 173 . 1 1 16 16 TYR HB2 H 1 2.62 0.02 . 2 . . . . A 116 TYR HB2 . 34334 1 174 . 1 1 16 16 TYR HB3 H 1 2.48 0.02 . 2 . . . . A 116 TYR HB3 . 34334 1 175 . 1 1 16 16 TYR HE1 H 1 6.81 0.02 . 3 . . . . A 116 TYR HE1 . 34334 1 176 . 1 1 16 16 TYR HE2 H 1 6.81 0.02 . 3 . . . . A 116 TYR HE2 . 34334 1 177 . 1 1 16 16 TYR C C 13 176.04 0.10 . 1 . . . . A 116 TYR C . 34334 1 178 . 1 1 16 16 TYR CA C 13 58.55 0.10 . 1 . . . . A 116 TYR CA . 34334 1 179 . 1 1 16 16 TYR CB C 13 40.63 0.10 . 1 . . . . A 116 TYR CB . 34334 1 180 . 1 1 16 16 TYR CE1 C 13 117.69 0.10 . 3 . . . . A 116 TYR CE1 . 34334 1 181 . 1 1 16 16 TYR CE2 C 13 117.69 0.10 . 3 . . . . A 116 TYR CE2 . 34334 1 182 . 1 1 16 16 TYR N N 15 118.08 0.10 . 1 . . . . A 116 TYR N . 34334 1 183 . 1 1 17 17 ARG H H 1 9.02 0.02 . 1 . . . . A 117 ARG H . 34334 1 184 . 1 1 17 17 ARG HA H 1 4.69 0.02 . 1 . . . . A 117 ARG HA . 34334 1 185 . 1 1 17 17 ARG HB2 H 1 1.46 0.02 . 2 . . . . A 117 ARG HB2 . 34334 1 186 . 1 1 17 17 ARG HB3 H 1 0.35 0.02 . 2 . . . . A 117 ARG HB3 . 34334 1 187 . 1 1 17 17 ARG HG2 H 1 1.37 0.02 . 2 . . . . A 117 ARG HG2 . 34334 1 188 . 1 1 17 17 ARG HG3 H 1 1.21 0.02 . 2 . . . . A 117 ARG HG3 . 34334 1 189 . 1 1 17 17 ARG HD2 H 1 3.20 0.02 . 2 . . . . A 117 ARG HD2 . 34334 1 190 . 1 1 17 17 ARG HD3 H 1 3.20 0.02 . 2 . . . . A 117 ARG HD3 . 34334 1 191 . 1 1 17 17 ARG C C 13 173.96 0.10 . 1 . . . . A 117 ARG C . 34334 1 192 . 1 1 17 17 ARG CA C 13 53.96 0.10 . 1 . . . . A 117 ARG CA . 34334 1 193 . 1 1 17 17 ARG CB C 13 36.18 0.10 . 1 . . . . A 117 ARG CB . 34334 1 194 . 1 1 17 17 ARG CG C 13 30.04 0.10 . 1 . . . . A 117 ARG CG . 34334 1 195 . 1 1 17 17 ARG CD C 13 43.25 0.10 . 1 . . . . A 117 ARG CD . 34334 1 196 . 1 1 17 17 ARG N N 15 122.08 0.10 . 1 . . . . A 117 ARG N . 34334 1 197 . 1 1 18 18 TRP H H 1 7.32 0.02 . 1 . . . . A 118 TRP H . 34334 1 198 . 1 1 18 18 TRP HA H 1 6.57 0.02 . 1 . . . . A 118 TRP HA . 34334 1 199 . 1 1 18 18 TRP HB2 H 1 3.66 0.02 . 2 . . . . A 118 TRP HB2 . 34334 1 200 . 1 1 18 18 TRP HB3 H 1 3.22 0.02 . 2 . . . . A 118 TRP HB3 . 34334 1 201 . 1 1 18 18 TRP HD1 H 1 7.05 0.02 . 1 . . . . A 118 TRP HD1 . 34334 1 202 . 1 1 18 18 TRP HE1 H 1 10.50 0.02 . 1 . . . . A 118 TRP HE1 . 34334 1 203 . 1 1 18 18 TRP C C 13 176.23 0.10 . 1 . . . . A 118 TRP C . 34334 1 204 . 1 1 18 18 TRP CA C 13 54.50 0.10 . 1 . . . . A 118 TRP CA . 34334 1 205 . 1 1 18 18 TRP CB C 13 35.36 0.10 . 1 . . . . A 118 TRP CB . 34334 1 206 . 1 1 18 18 TRP N N 15 109.29 0.10 . 1 . . . . A 118 TRP N . 34334 1 207 . 1 1 18 18 TRP NE1 N 15 130.09 0.10 . 1 . . . . A 118 TRP NE1 . 34334 1 208 . 1 1 19 19 ARG H H 1 9.72 0.02 . 1 . . . . A 119 ARG H . 34334 1 209 . 1 1 19 19 ARG HA H 1 5.68 0.02 . 1 . . . . A 119 ARG HA . 34334 1 210 . 1 1 19 19 ARG HB2 H 1 2.38 0.02 . 2 . . . . A 119 ARG HB2 . 34334 1 211 . 1 1 19 19 ARG HB3 H 1 2.00 0.02 . 2 . . . . A 119 ARG HB3 . 34334 1 212 . 1 1 19 19 ARG HG2 H 1 1.73 0.02 . 2 . . . . A 119 ARG HG2 . 34334 1 213 . 1 1 19 19 ARG HG3 H 1 1.73 0.02 . 2 . . . . A 119 ARG HG3 . 34334 1 214 . 1 1 19 19 ARG HD2 H 1 2.93 0.02 . 2 . . . . A 119 ARG HD2 . 34334 1 215 . 1 1 19 19 ARG HD3 H 1 2.93 0.02 . 2 . . . . A 119 ARG HD3 . 34334 1 216 . 1 1 19 19 ARG C C 13 173.97 0.10 . 1 . . . . A 119 ARG C . 34334 1 217 . 1 1 19 19 ARG CA C 13 55.79 0.10 . 1 . . . . A 119 ARG CA . 34334 1 218 . 1 1 19 19 ARG CB C 13 34.24 0.10 . 1 . . . . A 119 ARG CB . 34334 1 219 . 1 1 19 19 ARG CG C 13 27.68 0.10 . 1 . . . . A 119 ARG CG . 34334 1 220 . 1 1 19 19 ARG CD C 13 43.43 0.10 . 1 . . . . A 119 ARG CD . 34334 1 221 . 1 1 19 19 ARG N N 15 118.49 0.10 . 1 . . . . A 119 ARG N . 34334 1 222 . 1 1 20 20 LEU H H 1 9.64 0.02 . 1 . . . . A 120 LEU H . 34334 1 223 . 1 1 20 20 LEU HA H 1 4.85 0.02 . 1 . . . . A 120 LEU HA . 34334 1 224 . 1 1 20 20 LEU HB2 H 1 1.99 0.02 . 2 . . . . A 120 LEU HB2 . 34334 1 225 . 1 1 20 20 LEU HB3 H 1 1.13 0.02 . 2 . . . . A 120 LEU HB3 . 34334 1 226 . 1 1 20 20 LEU HG H 1 1.10 0.02 . 1 . . . . A 120 LEU HG . 34334 1 227 . 1 1 20 20 LEU HD11 H 1 -0.54 0.02 . 2 . . . . A 120 LEU HD11 . 34334 1 228 . 1 1 20 20 LEU HD12 H 1 -0.54 0.02 . 2 . . . . A 120 LEU HD12 . 34334 1 229 . 1 1 20 20 LEU HD13 H 1 -0.54 0.02 . 2 . . . . A 120 LEU HD13 . 34334 1 230 . 1 1 20 20 LEU HD21 H 1 0.57 0.02 . 2 . . . . A 120 LEU HD21 . 34334 1 231 . 1 1 20 20 LEU HD22 H 1 0.57 0.02 . 2 . . . . A 120 LEU HD22 . 34334 1 232 . 1 1 20 20 LEU HD23 H 1 0.57 0.02 . 2 . . . . A 120 LEU HD23 . 34334 1 233 . 1 1 20 20 LEU C C 13 173.87 0.10 . 1 . . . . A 120 LEU C . 34334 1 234 . 1 1 20 20 LEU CA C 13 54.02 0.10 . 1 . . . . A 120 LEU CA . 34334 1 235 . 1 1 20 20 LEU CB C 13 43.61 0.10 . 1 . . . . A 120 LEU CB . 34334 1 236 . 1 1 20 20 LEU CG C 13 26.94 0.10 . 1 . . . . A 120 LEU CG . 34334 1 237 . 1 1 20 20 LEU CD1 C 13 20.10 0.10 . 1 . . . . A 120 LEU CD1 . 34334 1 238 . 1 1 20 20 LEU CD2 C 13 26.72 0.10 . 1 . . . . A 120 LEU CD2 . 34334 1 239 . 1 1 20 20 LEU N N 15 126.63 0.10 . 1 . . . . A 120 LEU N . 34334 1 240 . 1 1 21 21 VAL H H 1 9.13 0.02 . 1 . . . . A 121 VAL H . 34334 1 241 . 1 1 21 21 VAL HA H 1 4.62 0.02 . 1 . . . . A 121 VAL HA . 34334 1 242 . 1 1 21 21 VAL HB H 1 1.42 0.02 . 1 . . . . A 121 VAL HB . 34334 1 243 . 1 1 21 21 VAL HG11 H 1 0.86 0.08 . 2 . . . . A 121 VAL HG11 . 34334 1 244 . 1 1 21 21 VAL HG12 H 1 0.86 0.08 . 2 . . . . A 121 VAL HG12 . 34334 1 245 . 1 1 21 21 VAL HG13 H 1 0.86 0.08 . 2 . . . . A 121 VAL HG13 . 34334 1 246 . 1 1 21 21 VAL HG21 H 1 0.86 0.08 . 2 . . . . A 121 VAL HG21 . 34334 1 247 . 1 1 21 21 VAL HG22 H 1 0.86 0.08 . 2 . . . . A 121 VAL HG22 . 34334 1 248 . 1 1 21 21 VAL HG23 H 1 0.86 0.08 . 2 . . . . A 121 VAL HG23 . 34334 1 249 . 1 1 21 21 VAL C C 13 174.59 0.10 . 1 . . . . A 121 VAL C . 34334 1 250 . 1 1 21 21 VAL CA C 13 61.02 0.10 . 1 . . . . A 121 VAL CA . 34334 1 251 . 1 1 21 21 VAL CB C 13 34.59 0.10 . 1 . . . . A 121 VAL CB . 34334 1 252 . 1 1 21 21 VAL CG1 C 13 20.72 0.10 . 1 . . . . A 121 VAL CG1 . 34334 1 253 . 1 1 21 21 VAL CG2 C 13 20.70 0.10 . 1 . . . . A 121 VAL CG2 . 34334 1 254 . 1 1 21 21 VAL N N 15 128.60 0.10 . 1 . . . . A 121 VAL N . 34334 1 255 . 1 1 22 22 HIS H H 1 9.05 0.02 . 1 . . . . A 122 HIS H . 34334 1 256 . 1 1 22 22 HIS HA H 1 4.56 0.02 . 1 . . . . A 122 HIS HA . 34334 1 257 . 1 1 22 22 HIS HB2 H 1 3.33 0.02 . 2 . . . . A 122 HIS HB2 . 34334 1 258 . 1 1 22 22 HIS HB3 H 1 2.82 0.02 . 2 . . . . A 122 HIS HB3 . 34334 1 259 . 1 1 22 22 HIS HD2 H 1 6.80 0.02 . 1 . . . . A 122 HIS HD2 . 34334 1 260 . 1 1 22 22 HIS C C 13 176.80 0.10 . 1 . . . . A 122 HIS C . 34334 1 261 . 1 1 22 22 HIS CA C 13 57.29 0.10 . 1 . . . . A 122 HIS CA . 34334 1 262 . 1 1 22 22 HIS CB C 13 32.35 0.10 . 1 . . . . A 122 HIS CB . 34334 1 263 . 1 1 22 22 HIS N N 15 126.55 0.10 . 1 . . . . A 122 HIS N . 34334 1 264 . 1 1 23 23 ASP H H 1 8.48 0.02 . 1 . . . . A 123 ASP H . 34334 1 265 . 1 1 23 23 ASP HA H 1 4.38 0.02 . 1 . . . . A 123 ASP HA . 34334 1 266 . 1 1 23 23 ASP HB2 H 1 2.61 0.02 . 2 . . . . A 123 ASP HB2 . 34334 1 267 . 1 1 23 23 ASP HB3 H 1 2.49 0.02 . 2 . . . . A 123 ASP HB3 . 34334 1 268 . 1 1 23 23 ASP CA C 13 57.78 0.10 . 1 . . . . A 123 ASP CA . 34334 1 269 . 1 1 23 23 ASP CB C 13 41.28 0.10 . 1 . . . . A 123 ASP CB . 34334 1 270 . 1 1 23 23 ASP N N 15 129.56 0.20 . 1 . . . . A 123 ASP N . 34334 1 271 . 1 1 24 24 ASN H H 1 7.63 0.02 . 1 . . . . A 124 ASN H . 34334 1 272 . 1 1 24 24 ASN HA H 1 4.54 0.02 . 1 . . . . A 124 ASN HA . 34334 1 273 . 1 1 24 24 ASN HB2 H 1 3.19 0.02 . 2 . . . . A 124 ASN HB2 . 34334 1 274 . 1 1 24 24 ASN HB3 H 1 2.92 0.02 . 2 . . . . A 124 ASN HB3 . 34334 1 275 . 1 1 24 24 ASN HD21 H 1 6.20 0.02 . 2 . . . . A 124 ASN HD21 . 34334 1 276 . 1 1 24 24 ASN HD22 H 1 7.21 0.02 . 2 . . . . A 124 ASN HD22 . 34334 1 277 . 1 1 24 24 ASN C C 13 177.09 0.10 . 1 . . . . A 124 ASN C . 34334 1 278 . 1 1 24 24 ASN CA C 13 53.64 0.10 . 1 . . . . A 124 ASN CA . 34334 1 279 . 1 1 24 24 ASN CB C 13 37.43 0.10 . 1 . . . . A 124 ASN CB . 34334 1 280 . 1 1 24 24 ASN N N 15 114.32 0.10 . 1 . . . . A 124 ASN N . 34334 1 281 . 1 1 24 24 ASN ND2 N 15 107.90 0.10 . 1 . . . . A 124 ASN ND2 . 34334 1 282 . 1 1 25 25 GLY H H 1 8.59 0.02 . 1 . . . . A 125 GLY H . 34334 1 283 . 1 1 25 25 GLY HA2 H 1 4.43 0.02 . 2 . . . . A 125 GLY HA2 . 34334 1 284 . 1 1 25 25 GLY HA3 H 1 3.55 0.02 . 2 . . . . A 125 GLY HA3 . 34334 1 285 . 1 1 25 25 GLY C C 13 174.51 0.10 . 1 . . . . A 125 GLY C . 34334 1 286 . 1 1 25 25 GLY CA C 13 44.85 0.10 . 1 . . . . A 125 GLY CA . 34334 1 287 . 1 1 25 25 GLY N N 15 108.85 0.10 . 1 . . . . A 125 GLY N . 34334 1 288 . 1 1 26 26 ASN H H 1 8.55 0.02 . 1 . . . . A 126 ASN H . 34334 1 289 . 1 1 26 26 ASN HA H 1 4.58 0.02 . 1 . . . . A 126 ASN HA . 34334 1 290 . 1 1 26 26 ASN HB2 H 1 2.78 0.02 . 2 . . . . A 126 ASN HB2 . 34334 1 291 . 1 1 26 26 ASN HB3 H 1 2.67 0.02 . 2 . . . . A 126 ASN HB3 . 34334 1 292 . 1 1 26 26 ASN HD21 H 1 6.84 0.02 . 2 . . . . A 126 ASN HD21 . 34334 1 293 . 1 1 26 26 ASN HD22 H 1 7.39 0.02 . 2 . . . . A 126 ASN HD22 . 34334 1 294 . 1 1 26 26 ASN C C 13 174.45 0.10 . 1 . . . . A 126 ASN C . 34334 1 295 . 1 1 26 26 ASN CA C 13 53.52 0.10 . 1 . . . . A 126 ASN CA . 34334 1 296 . 1 1 26 26 ASN CB C 13 38.42 0.10 . 1 . . . . A 126 ASN CB . 34334 1 297 . 1 1 26 26 ASN N N 15 119.28 0.10 . 1 . . . . A 126 ASN N . 34334 1 298 . 1 1 26 26 ASN ND2 N 15 111.99 0.10 . 1 . . . . A 126 ASN ND2 . 34334 1 299 . 1 1 27 27 ILE H H 1 8.88 0.02 . 1 . . . . A 127 ILE H . 34334 1 300 . 1 1 27 27 ILE HA H 1 4.28 0.02 . 1 . . . . A 127 ILE HA . 34334 1 301 . 1 1 27 27 ILE HB H 1 1.00 0.02 . 1 . . . . A 127 ILE HB . 34334 1 302 . 1 1 27 27 ILE HG12 H 1 1.68 0.02 . 2 . . . . A 127 ILE HG12 . 34334 1 303 . 1 1 27 27 ILE HG13 H 1 1.26 0.02 . 2 . . . . A 127 ILE HG13 . 34334 1 304 . 1 1 27 27 ILE HG21 H 1 0.92 0.02 . 1 . . . . A 127 ILE HG21 . 34334 1 305 . 1 1 27 27 ILE HG22 H 1 0.92 0.02 . 1 . . . . A 127 ILE HG22 . 34334 1 306 . 1 1 27 27 ILE HG23 H 1 0.92 0.02 . 1 . . . . A 127 ILE HG23 . 34334 1 307 . 1 1 27 27 ILE HD11 H 1 0.90 0.02 . 1 . . . . A 127 ILE HD11 . 34334 1 308 . 1 1 27 27 ILE HD12 H 1 0.90 0.02 . 1 . . . . A 127 ILE HD12 . 34334 1 309 . 1 1 27 27 ILE HD13 H 1 0.90 0.02 . 1 . . . . A 127 ILE HD13 . 34334 1 310 . 1 1 27 27 ILE C C 13 176.87 0.10 . 1 . . . . A 127 ILE C . 34334 1 311 . 1 1 27 27 ILE CA C 13 61.29 0.10 . 1 . . . . A 127 ILE CA . 34334 1 312 . 1 1 27 27 ILE CB C 13 36.85 0.10 . 1 . . . . A 127 ILE CB . 34334 1 313 . 1 1 27 27 ILE CG1 C 13 28.15 0.10 . 1 . . . . A 127 ILE CG1 . 34334 1 314 . 1 1 27 27 ILE CG2 C 13 18.80 0.10 . 1 . . . . A 127 ILE CG2 . 34334 1 315 . 1 1 27 27 ILE CD1 C 13 12.78 0.10 . 1 . . . . A 127 ILE CD1 . 34334 1 316 . 1 1 27 27 ILE N N 15 122.89 0.10 . 1 . . . . A 127 ILE N . 34334 1 317 . 1 1 28 28 LEU H H 1 9.16 0.02 . 1 . . . . A 128 LEU H . 34334 1 318 . 1 1 28 28 LEU HA H 1 4.44 0.02 . 1 . . . . A 128 LEU HA . 34334 1 319 . 1 1 28 28 LEU HB2 H 1 1.55 0.02 . 2 . . . . A 128 LEU HB2 . 34334 1 320 . 1 1 28 28 LEU HB3 H 1 1.55 0.02 . 2 . . . . A 128 LEU HB3 . 34334 1 321 . 1 1 28 28 LEU HG H 1 1.78 0.02 . 1 . . . . A 128 LEU HG . 34334 1 322 . 1 1 28 28 LEU HD11 H 1 0.76 0.02 . 2 . . . . A 128 LEU HD11 . 34334 1 323 . 1 1 28 28 LEU HD12 H 1 0.76 0.02 . 2 . . . . A 128 LEU HD12 . 34334 1 324 . 1 1 28 28 LEU HD13 H 1 0.76 0.02 . 2 . . . . A 128 LEU HD13 . 34334 1 325 . 1 1 28 28 LEU HD21 H 1 0.95 0.02 . 2 . . . . A 128 LEU HD21 . 34334 1 326 . 1 1 28 28 LEU HD22 H 1 0.95 0.02 . 2 . . . . A 128 LEU HD22 . 34334 1 327 . 1 1 28 28 LEU HD23 H 1 0.95 0.02 . 2 . . . . A 128 LEU HD23 . 34334 1 328 . 1 1 28 28 LEU C C 13 178.28 0.10 . 1 . . . . A 128 LEU C . 34334 1 329 . 1 1 28 28 LEU CA C 13 56.23 0.10 . 1 . . . . A 128 LEU CA . 34334 1 330 . 1 1 28 28 LEU CB C 13 43.38 0.10 . 1 . . . . A 128 LEU CB . 34334 1 331 . 1 1 28 28 LEU CG C 13 27.34 0.10 . 1 . . . . A 128 LEU CG . 34334 1 332 . 1 1 28 28 LEU CD1 C 13 24.86 0.10 . 1 . . . . A 128 LEU CD1 . 34334 1 333 . 1 1 28 28 LEU CD2 C 13 22.34 0.10 . 1 . . . . A 128 LEU CD2 . 34334 1 334 . 1 1 28 28 LEU N N 15 127.66 0.10 . 1 . . . . A 128 LEU N . 34334 1 335 . 1 1 29 29 ALA H H 1 7.85 0.02 . 1 . . . . A 129 ALA H . 34334 1 336 . 1 1 29 29 ALA HA H 1 5.07 0.02 . 1 . . . . A 129 ALA HA . 34334 1 337 . 1 1 29 29 ALA HB1 H 1 1.85 0.02 . 1 . . . . A 129 ALA HB1 . 34334 1 338 . 1 1 29 29 ALA HB2 H 1 1.85 0.02 . 1 . . . . A 129 ALA HB2 . 34334 1 339 . 1 1 29 29 ALA HB3 H 1 1.85 0.02 . 1 . . . . A 129 ALA HB3 . 34334 1 340 . 1 1 29 29 ALA C C 13 173.22 0.10 . 1 . . . . A 129 ALA C . 34334 1 341 . 1 1 29 29 ALA CA C 13 51.46 0.10 . 1 . . . . A 129 ALA CA . 34334 1 342 . 1 1 29 29 ALA CB C 13 23.07 0.10 . 1 . . . . A 129 ALA CB . 34334 1 343 . 1 1 29 29 ALA N N 15 116.68 0.10 . 1 . . . . A 129 ALA N . 34334 1 344 . 1 1 30 30 ASP H H 1 9.08 0.02 . 1 . . . . A 130 ASP H . 34334 1 345 . 1 1 30 30 ASP HA H 1 5.10 0.02 . 1 . . . . A 130 ASP HA . 34334 1 346 . 1 1 30 30 ASP HB2 H 1 2.67 0.02 . 2 . . . . A 130 ASP HB2 . 34334 1 347 . 1 1 30 30 ASP HB3 H 1 2.19 0.02 . 2 . . . . A 130 ASP HB3 . 34334 1 348 . 1 1 30 30 ASP C C 13 175.24 0.10 . 1 . . . . A 130 ASP C . 34334 1 349 . 1 1 30 30 ASP CA C 13 53.47 0.10 . 1 . . . . A 130 ASP CA . 34334 1 350 . 1 1 30 30 ASP CB C 13 45.90 0.10 . 1 . . . . A 130 ASP CB . 34334 1 351 . 1 1 30 30 ASP N N 15 121.40 0.10 . 1 . . . . A 130 ASP N . 34334 1 352 . 1 1 31 31 SER H H 1 7.44 0.02 . 1 . . . . A 131 SER H . 34334 1 353 . 1 1 31 31 SER HA H 1 3.32 0.02 . 1 . . . . A 131 SER HA . 34334 1 354 . 1 1 31 31 SER HB2 H 1 4.09 0.02 . 2 . . . . A 131 SER HB2 . 34334 1 355 . 1 1 31 31 SER HB3 H 1 4.09 0.02 . 2 . . . . A 131 SER HB3 . 34334 1 356 . 1 1 31 31 SER C C 13 175.55 0.10 . 1 . . . . A 131 SER C . 34334 1 357 . 1 1 31 31 SER CA C 13 59.73 0.10 . 1 . . . . A 131 SER CA . 34334 1 358 . 1 1 31 31 SER CB C 13 63.01 0.10 . 1 . . . . A 131 SER CB . 34334 1 359 . 1 1 31 31 SER N N 15 113.50 0.10 . 1 . . . . A 131 SER N . 34334 1 360 . 1 1 32 32 GLY H H 1 7.89 0.02 . 1 . . . . A 132 GLY H . 34334 1 361 . 1 1 32 32 GLY HA2 H 1 3.73 0.02 . 2 . . . . A 132 GLY HA2 . 34334 1 362 . 1 1 32 32 GLY HA3 H 1 3.66 0.02 . 2 . . . . A 132 GLY HA3 . 34334 1 363 . 1 1 32 32 GLY C C 13 172.53 0.10 . 1 . . . . A 132 GLY C . 34334 1 364 . 1 1 32 32 GLY CA C 13 45.89 0.10 . 1 . . . . A 132 GLY CA . 34334 1 365 . 1 1 32 32 GLY N N 15 108.99 0.10 . 1 . . . . A 132 GLY N . 34334 1 366 . 1 1 33 33 GLU H H 1 7.21 0.02 . 1 . . . . A 133 GLU H . 34334 1 367 . 1 1 33 33 GLU HA H 1 4.39 0.02 . 1 . . . . A 133 GLU HA . 34334 1 368 . 1 1 33 33 GLU HB2 H 1 1.83 0.02 . 2 . . . . A 133 GLU HB2 . 34334 1 369 . 1 1 33 33 GLU HB3 H 1 1.54 0.02 . 2 . . . . A 133 GLU HB3 . 34334 1 370 . 1 1 33 33 GLU HG2 H 1 1.92 0.02 . 2 . . . . A 133 GLU HG2 . 34334 1 371 . 1 1 33 33 GLU HG3 H 1 1.68 0.02 . 2 . . . . A 133 GLU HG3 . 34334 1 372 . 1 1 33 33 GLU C C 13 174.17 0.10 . 1 . . . . A 133 GLU C . 34334 1 373 . 1 1 33 33 GLU CA C 13 53.95 0.10 . 1 . . . . A 133 GLU CA . 34334 1 374 . 1 1 33 33 GLU CB C 13 33.25 0.10 . 1 . . . . A 133 GLU CB . 34334 1 375 . 1 1 33 33 GLU CG C 13 35.10 0.10 . 1 . . . . A 133 GLU CG . 34334 1 376 . 1 1 33 33 GLU N N 15 114.84 0.10 . 1 . . . . A 133 GLU N . 34334 1 377 . 1 1 34 34 GLY H H 1 8.14 0.02 . 1 . . . . A 134 GLY H . 34334 1 378 . 1 1 34 34 GLY HA2 H 1 4.47 0.02 . 2 . . . . A 134 GLY HA2 . 34334 1 379 . 1 1 34 34 GLY HA3 H 1 2.99 0.02 . 2 . . . . A 134 GLY HA3 . 34334 1 380 . 1 1 34 34 GLY C C 13 173.16 0.10 . 1 . . . . A 134 GLY C . 34334 1 381 . 1 1 34 34 GLY CA C 13 43.95 0.10 . 1 . . . . A 134 GLY CA . 34334 1 382 . 1 1 34 34 GLY N N 15 105.79 0.10 . 1 . . . . A 134 GLY N . 34334 1 383 . 1 1 35 35 TYR H H 1 9.75 0.02 . 1 . . . . A 135 TYR H . 34334 1 384 . 1 1 35 35 TYR HA H 1 4.85 0.02 . 1 . . . . A 135 TYR HA . 34334 1 385 . 1 1 35 35 TYR HB2 H 1 3.19 0.02 . 2 . . . . A 135 TYR HB2 . 34334 1 386 . 1 1 35 35 TYR HB3 H 1 2.90 0.02 . 2 . . . . A 135 TYR HB3 . 34334 1 387 . 1 1 35 35 TYR HD1 H 1 7.24 0.02 . 3 . . . . A 135 TYR HD1 . 34334 1 388 . 1 1 35 35 TYR HD2 H 1 7.24 0.02 . 3 . . . . A 135 TYR HD2 . 34334 1 389 . 1 1 35 35 TYR HE1 H 1 6.89 0.02 . 3 . . . . A 135 TYR HE1 . 34334 1 390 . 1 1 35 35 TYR HE2 H 1 6.89 0.02 . 3 . . . . A 135 TYR HE2 . 34334 1 391 . 1 1 35 35 TYR CA C 13 57.16 0.10 . 1 . . . . A 135 TYR CA . 34334 1 392 . 1 1 35 35 TYR CB C 13 42.37 0.10 . 1 . . . . A 135 TYR CB . 34334 1 393 . 1 1 35 35 TYR CD1 C 13 133.15 0.10 . 3 . . . . A 135 TYR CD1 . 34334 1 394 . 1 1 35 35 TYR CD2 C 13 133.15 0.10 . 3 . . . . A 135 TYR CD2 . 34334 1 395 . 1 1 35 35 TYR CE1 C 13 118.76 0.10 . 3 . . . . A 135 TYR CE1 . 34334 1 396 . 1 1 35 35 TYR CE2 C 13 118.76 0.10 . 3 . . . . A 135 TYR CE2 . 34334 1 397 . 1 1 35 35 TYR N N 15 120.52 0.10 . 1 . . . . A 135 TYR N . 34334 1 398 . 1 1 36 36 ALA HA H 1 4.43 0.02 . 1 . . . . A 136 ALA HA . 34334 1 399 . 1 1 36 36 ALA HB1 H 1 1.58 0.02 . 1 . . . . A 136 ALA HB1 . 34334 1 400 . 1 1 36 36 ALA HB2 H 1 1.58 0.02 . 1 . . . . A 136 ALA HB2 . 34334 1 401 . 1 1 36 36 ALA HB3 H 1 1.58 0.02 . 1 . . . . A 136 ALA HB3 . 34334 1 402 . 1 1 36 36 ALA C C 13 177.22 0.10 . 1 . . . . A 136 ALA C . 34334 1 403 . 1 1 36 36 ALA CA C 13 53.85 0.10 . 1 . . . . A 136 ALA CA . 34334 1 404 . 1 1 36 36 ALA CB C 13 19.65 0.10 . 1 . . . . A 136 ALA CB . 34334 1 405 . 1 1 37 37 SER H H 1 7.39 0.02 . 1 . . . . A 137 SER H . 34334 1 406 . 1 1 37 37 SER HA H 1 4.70 0.02 . 1 . . . . A 137 SER HA . 34334 1 407 . 1 1 37 37 SER HB2 H 1 4.17 0.02 . 2 . . . . A 137 SER HB2 . 34334 1 408 . 1 1 37 37 SER HB3 H 1 3.86 0.02 . 2 . . . . A 137 SER HB3 . 34334 1 409 . 1 1 37 37 SER C C 13 173.61 0.10 . 1 . . . . A 137 SER C . 34334 1 410 . 1 1 37 37 SER CA C 13 55.66 0.10 . 1 . . . . A 137 SER CA . 34334 1 411 . 1 1 37 37 SER CB C 13 66.90 0.10 . 1 . . . . A 137 SER CB . 34334 1 412 . 1 1 37 37 SER N N 15 106.86 0.10 . 1 . . . . A 137 SER N . 34334 1 413 . 1 1 38 38 LYS H H 1 8.43 0.02 . 1 . . . . A 138 LYS H . 34334 1 414 . 1 1 38 38 LYS HA H 1 3.07 0.02 . 1 . . . . A 138 LYS HA . 34334 1 415 . 1 1 38 38 LYS HB2 H 1 1.38 0.02 . 2 . . . . A 138 LYS HB2 . 34334 1 416 . 1 1 38 38 LYS HB3 H 1 1.15 0.02 . 2 . . . . A 138 LYS HB3 . 34334 1 417 . 1 1 38 38 LYS HG2 H 1 1.04 0.02 . 2 . . . . A 138 LYS HG2 . 34334 1 418 . 1 1 38 38 LYS HG3 H 1 0.96 0.02 . 2 . . . . A 138 LYS HG3 . 34334 1 419 . 1 1 38 38 LYS HD2 H 1 1.59 0.02 . 2 . . . . A 138 LYS HD2 . 34334 1 420 . 1 1 38 38 LYS HD3 H 1 1.59 0.02 . 2 . . . . A 138 LYS HD3 . 34334 1 421 . 1 1 38 38 LYS HE2 H 1 2.90 0.02 . 2 . . . . A 138 LYS HE2 . 34334 1 422 . 1 1 38 38 LYS HE3 H 1 2.90 0.02 . 2 . . . . A 138 LYS HE3 . 34334 1 423 . 1 1 38 38 LYS C C 13 178.28 0.10 . 1 . . . . A 138 LYS C . 34334 1 424 . 1 1 38 38 LYS CA C 13 59.62 0.10 . 1 . . . . A 138 LYS CA . 34334 1 425 . 1 1 38 38 LYS CB C 13 31.79 0.10 . 1 . . . . A 138 LYS CB . 34334 1 426 . 1 1 38 38 LYS CG C 13 25.25 0.10 . 1 . . . . A 138 LYS CG . 34334 1 427 . 1 1 38 38 LYS CD C 13 29.39 0.10 . 1 . . . . A 138 LYS CD . 34334 1 428 . 1 1 38 38 LYS CE C 13 41.59 0.10 . 1 . . . . A 138 LYS CE . 34334 1 429 . 1 1 38 38 LYS N N 15 124.07 0.10 . 1 . . . . A 138 LYS N . 34334 1 430 . 1 1 39 39 GLN H H 1 8.41 0.02 . 1 . . . . A 139 GLN H . 34334 1 431 . 1 1 39 39 GLN HA H 1 3.83 0.02 . 1 . . . . A 139 GLN HA . 34334 1 432 . 1 1 39 39 GLN HB2 H 1 2.04 0.02 . 2 . . . . A 139 GLN HB2 . 34334 1 433 . 1 1 39 39 GLN HB3 H 1 1.88 0.02 . 2 . . . . A 139 GLN HB3 . 34334 1 434 . 1 1 39 39 GLN HG2 H 1 2.35 0.02 . 2 . . . . A 139 GLN HG2 . 34334 1 435 . 1 1 39 39 GLN HG3 H 1 2.35 0.02 . 2 . . . . A 139 GLN HG3 . 34334 1 436 . 1 1 39 39 GLN HE21 H 1 6.91 0.02 . 2 . . . . A 139 GLN HE21 . 34334 1 437 . 1 1 39 39 GLN HE22 H 1 7.50 0.02 . 2 . . . . A 139 GLN HE22 . 34334 1 438 . 1 1 39 39 GLN C C 13 178.95 0.10 . 1 . . . . A 139 GLN C . 34334 1 439 . 1 1 39 39 GLN CA C 13 59.33 0.10 . 1 . . . . A 139 GLN CA . 34334 1 440 . 1 1 39 39 GLN CB C 13 27.88 0.10 . 1 . . . . A 139 GLN CB . 34334 1 441 . 1 1 39 39 GLN CG C 13 33.71 0.10 . 1 . . . . A 139 GLN CG . 34334 1 442 . 1 1 39 39 GLN N N 15 118.48 0.10 . 1 . . . . A 139 GLN N . 34334 1 443 . 1 1 39 39 GLN NE2 N 15 112.30 0.10 . 1 . . . . A 139 GLN NE2 . 34334 1 444 . 1 1 40 40 LYS H H 1 7.70 0.02 . 1 . . . . A 140 LYS H . 34334 1 445 . 1 1 40 40 LYS HA H 1 3.95 0.02 . 1 . . . . A 140 LYS HA . 34334 1 446 . 1 1 40 40 LYS HB2 H 1 1.90 0.02 . 2 . . . . A 140 LYS HB2 . 34334 1 447 . 1 1 40 40 LYS HB3 H 1 1.90 0.02 . 2 . . . . A 140 LYS HB3 . 34334 1 448 . 1 1 40 40 LYS HG2 H 1 1.52 0.02 . 2 . . . . A 140 LYS HG2 . 34334 1 449 . 1 1 40 40 LYS HG3 H 1 1.47 0.02 . 2 . . . . A 140 LYS HG3 . 34334 1 450 . 1 1 40 40 LYS HD2 H 1 1.82 0.02 . 2 . . . . A 140 LYS HD2 . 34334 1 451 . 1 1 40 40 LYS HD3 H 1 1.82 0.02 . 2 . . . . A 140 LYS HD3 . 34334 1 452 . 1 1 40 40 LYS HE2 H 1 3.01 0.02 . 2 . . . . A 140 LYS HE2 . 34334 1 453 . 1 1 40 40 LYS HE3 H 1 3.01 0.02 . 2 . . . . A 140 LYS HE3 . 34334 1 454 . 1 1 40 40 LYS C C 13 179.07 0.10 . 1 . . . . A 140 LYS C . 34334 1 455 . 1 1 40 40 LYS CA C 13 58.82 0.10 . 1 . . . . A 140 LYS CA . 34334 1 456 . 1 1 40 40 LYS CB C 13 32.36 0.10 . 1 . . . . A 140 LYS CB . 34334 1 457 . 1 1 40 40 LYS CG C 13 26.28 0.10 . 1 . . . . A 140 LYS CG . 34334 1 458 . 1 1 40 40 LYS CD C 13 28.96 0.10 . 1 . . . . A 140 LYS CD . 34334 1 459 . 1 1 40 40 LYS CE C 13 42.18 0.10 . 1 . . . . A 140 LYS CE . 34334 1 460 . 1 1 40 40 LYS N N 15 119.20 0.10 . 1 . . . . A 140 LYS N . 34334 1 461 . 1 1 41 41 ALA H H 1 7.39 0.02 . 1 . . . . A 141 ALA H . 34334 1 462 . 1 1 41 41 ALA HA H 1 3.05 0.02 . 1 . . . . A 141 ALA HA . 34334 1 463 . 1 1 41 41 ALA HB1 H 1 1.35 0.02 . 1 . . . . A 141 ALA HB1 . 34334 1 464 . 1 1 41 41 ALA HB2 H 1 1.35 0.02 . 1 . . . . A 141 ALA HB2 . 34334 1 465 . 1 1 41 41 ALA HB3 H 1 1.35 0.02 . 1 . . . . A 141 ALA HB3 . 34334 1 466 . 1 1 41 41 ALA C C 13 179.41 0.10 . 1 . . . . A 141 ALA C . 34334 1 467 . 1 1 41 41 ALA CA C 13 54.91 0.10 . 1 . . . . A 141 ALA CA . 34334 1 468 . 1 1 41 41 ALA CB C 13 17.86 0.10 . 1 . . . . A 141 ALA CB . 34334 1 469 . 1 1 41 41 ALA N N 15 123.26 0.10 . 1 . . . . A 141 ALA N . 34334 1 470 . 1 1 42 42 LYS H H 1 8.09 0.02 . 1 . . . . A 142 LYS H . 34334 1 471 . 1 1 42 42 LYS HA H 1 3.62 0.02 . 1 . . . . A 142 LYS HA . 34334 1 472 . 1 1 42 42 LYS HB2 H 1 1.84 0.02 . 2 . . . . A 142 LYS HB2 . 34334 1 473 . 1 1 42 42 LYS HB3 H 1 1.78 0.02 . 2 . . . . A 142 LYS HB3 . 34334 1 474 . 1 1 42 42 LYS HG2 H 1 1.57 0.02 . 2 . . . . A 142 LYS HG2 . 34334 1 475 . 1 1 42 42 LYS HG3 H 1 1.10 0.02 . 2 . . . . A 142 LYS HG3 . 34334 1 476 . 1 1 42 42 LYS HD2 H 1 1.59 0.02 . 2 . . . . A 142 LYS HD2 . 34334 1 477 . 1 1 42 42 LYS HD3 H 1 1.59 0.02 . 2 . . . . A 142 LYS HD3 . 34334 1 478 . 1 1 42 42 LYS HE2 H 1 2.76 0.02 . 2 . . . . A 142 LYS HE2 . 34334 1 479 . 1 1 42 42 LYS HE3 H 1 2.63 0.02 . 2 . . . . A 142 LYS HE3 . 34334 1 480 . 1 1 42 42 LYS C C 13 179.22 0.10 . 1 . . . . A 142 LYS C . 34334 1 481 . 1 1 42 42 LYS CA C 13 60.14 0.10 . 1 . . . . A 142 LYS CA . 34334 1 482 . 1 1 42 42 LYS CB C 13 31.56 0.10 . 1 . . . . A 142 LYS CB . 34334 1 483 . 1 1 42 42 LYS CG C 13 27.23 0.10 . 1 . . . . A 142 LYS CG . 34334 1 484 . 1 1 42 42 LYS CD C 13 29.35 0.10 . 1 . . . . A 142 LYS CD . 34334 1 485 . 1 1 42 42 LYS CE C 13 41.83 0.10 . 1 . . . . A 142 LYS CE . 34334 1 486 . 1 1 42 42 LYS N N 15 116.99 0.10 . 1 . . . . A 142 LYS N . 34334 1 487 . 1 1 43 43 GLN H H 1 7.99 0.02 . 1 . . . . A 143 GLN H . 34334 1 488 . 1 1 43 43 GLN HA H 1 3.97 0.02 . 1 . . . . A 143 GLN HA . 34334 1 489 . 1 1 43 43 GLN HB2 H 1 2.10 0.02 . 2 . . . . A 143 GLN HB2 . 34334 1 490 . 1 1 43 43 GLN HB3 H 1 2.10 0.02 . 2 . . . . A 143 GLN HB3 . 34334 1 491 . 1 1 43 43 GLN HG2 H 1 2.48 0.02 . 2 . . . . A 143 GLN HG2 . 34334 1 492 . 1 1 43 43 GLN HG3 H 1 2.35 0.02 . 2 . . . . A 143 GLN HG3 . 34334 1 493 . 1 1 43 43 GLN HE21 H 1 6.85 0.02 . 2 . . . . A 143 GLN HE21 . 34334 1 494 . 1 1 43 43 GLN HE22 H 1 7.47 0.02 . 2 . . . . A 143 GLN HE22 . 34334 1 495 . 1 1 43 43 GLN C C 13 179.31 0.10 . 1 . . . . A 143 GLN C . 34334 1 496 . 1 1 43 43 GLN CA C 13 58.87 0.10 . 1 . . . . A 143 GLN CA . 34334 1 497 . 1 1 43 43 GLN CB C 13 28.04 0.10 . 1 . . . . A 143 GLN CB . 34334 1 498 . 1 1 43 43 GLN CG C 13 34.26 0.10 . 1 . . . . A 143 GLN CG . 34334 1 499 . 1 1 43 43 GLN N N 15 120.91 0.10 . 1 . . . . A 143 GLN N . 34334 1 500 . 1 1 43 43 GLN NE2 N 15 111.79 0.10 . 1 . . . . A 143 GLN NE2 . 34334 1 501 . 1 1 44 44 GLY H H 1 7.70 0.02 . 1 . . . . A 144 GLY H . 34334 1 502 . 1 1 44 44 GLY HA2 H 1 3.93 0.02 . 2 . . . . A 144 GLY HA2 . 34334 1 503 . 1 1 44 44 GLY HA3 H 1 3.93 0.02 . 2 . . . . A 144 GLY HA3 . 34334 1 504 . 1 1 44 44 GLY C C 13 176.04 0.10 . 1 . . . . A 144 GLY C . 34334 1 505 . 1 1 44 44 GLY CA C 13 47.51 0.10 . 1 . . . . A 144 GLY CA . 34334 1 506 . 1 1 44 44 GLY N N 15 110.58 0.10 . 1 . . . . A 144 GLY N . 34334 1 507 . 1 1 45 45 ILE H H 1 7.42 0.02 . 1 . . . . A 145 ILE H . 34334 1 508 . 1 1 45 45 ILE HA H 1 2.29 0.02 . 1 . . . . A 145 ILE HA . 34334 1 509 . 1 1 45 45 ILE HB H 1 1.38 0.02 . 1 . . . . A 145 ILE HB . 34334 1 510 . 1 1 45 45 ILE HG12 H 1 0.72 0.02 . 2 . . . . A 145 ILE HG12 . 34334 1 511 . 1 1 45 45 ILE HG13 H 1 0.72 0.02 . 2 . . . . A 145 ILE HG13 . 34334 1 512 . 1 1 45 45 ILE HG21 H 1 -0.78 0.02 . 1 . . . . A 145 ILE HG21 . 34334 1 513 . 1 1 45 45 ILE HG22 H 1 -0.78 0.02 . 1 . . . . A 145 ILE HG22 . 34334 1 514 . 1 1 45 45 ILE HG23 H 1 -0.78 0.02 . 1 . . . . A 145 ILE HG23 . 34334 1 515 . 1 1 45 45 ILE HD11 H 1 0.34 0.02 . 1 . . . . A 145 ILE HD11 . 34334 1 516 . 1 1 45 45 ILE HD12 H 1 0.34 0.02 . 1 . . . . A 145 ILE HD12 . 34334 1 517 . 1 1 45 45 ILE HD13 H 1 0.34 0.02 . 1 . . . . A 145 ILE HD13 . 34334 1 518 . 1 1 45 45 ILE C C 13 177.78 0.10 . 1 . . . . A 145 ILE C . 34334 1 519 . 1 1 45 45 ILE CA C 13 65.54 0.10 . 1 . . . . A 145 ILE CA . 34334 1 520 . 1 1 45 45 ILE CB C 13 36.80 0.10 . 1 . . . . A 145 ILE CB . 34334 1 521 . 1 1 45 45 ILE CG1 C 13 27.65 0.10 . 1 . . . . A 145 ILE CG1 . 34334 1 522 . 1 1 45 45 ILE CG2 C 13 14.20 0.10 . 1 . . . . A 145 ILE CG2 . 34334 1 523 . 1 1 45 45 ILE CD1 C 13 15.26 0.10 . 1 . . . . A 145 ILE CD1 . 34334 1 524 . 1 1 45 45 ILE N N 15 123.26 0.10 . 1 . . . . A 145 ILE N . 34334 1 525 . 1 1 46 46 GLU H H 1 7.79 0.02 . 1 . . . . A 146 GLU H . 34334 1 526 . 1 1 46 46 GLU HA H 1 3.68 0.02 . 1 . . . . A 146 GLU HA . 34334 1 527 . 1 1 46 46 GLU HB2 H 1 2.00 0.02 . 2 . . . . A 146 GLU HB2 . 34334 1 528 . 1 1 46 46 GLU HB3 H 1 2.00 0.02 . 2 . . . . A 146 GLU HB3 . 34334 1 529 . 1 1 46 46 GLU HG2 H 1 2.28 0.02 . 2 . . . . A 146 GLU HG2 . 34334 1 530 . 1 1 46 46 GLU HG3 H 1 2.19 0.02 . 2 . . . . A 146 GLU HG3 . 34334 1 531 . 1 1 46 46 GLU C C 13 178.68 0.10 . 1 . . . . A 146 GLU C . 34334 1 532 . 1 1 46 46 GLU CA C 13 59.43 0.10 . 1 . . . . A 146 GLU CA . 34334 1 533 . 1 1 46 46 GLU CB C 13 28.85 0.10 . 1 . . . . A 146 GLU CB . 34334 1 534 . 1 1 46 46 GLU CG C 13 35.95 0.10 . 1 . . . . A 146 GLU CG . 34334 1 535 . 1 1 46 46 GLU N N 15 118.97 0.10 . 1 . . . . A 146 GLU N . 34334 1 536 . 1 1 47 47 SER H H 1 7.90 0.02 . 1 . . . . A 147 SER H . 34334 1 537 . 1 1 47 47 SER HA H 1 4.17 0.02 . 1 . . . . A 147 SER HA . 34334 1 538 . 1 1 47 47 SER HB2 H 1 4.09 0.02 . 2 . . . . A 147 SER HB2 . 34334 1 539 . 1 1 47 47 SER HB3 H 1 4.01 0.02 . 2 . . . . A 147 SER HB3 . 34334 1 540 . 1 1 47 47 SER C C 13 178.20 0.10 . 1 . . . . A 147 SER C . 34334 1 541 . 1 1 47 47 SER CA C 13 61.88 0.10 . 1 . . . . A 147 SER CA . 34334 1 542 . 1 1 47 47 SER CB C 13 63.12 0.10 . 1 . . . . A 147 SER CB . 34334 1 543 . 1 1 47 47 SER N N 15 113.96 0.10 . 1 . . . . A 147 SER N . 34334 1 544 . 1 1 48 48 VAL H H 1 7.92 0.02 . 1 . . . . A 148 VAL H . 34334 1 545 . 1 1 48 48 VAL HA H 1 3.35 0.02 . 1 . . . . A 148 VAL HA . 34334 1 546 . 1 1 48 48 VAL HB H 1 2.17 0.02 . 1 . . . . A 148 VAL HB . 34334 1 547 . 1 1 48 48 VAL HG11 H 1 1.26 0.02 . 2 . . . . A 148 VAL HG11 . 34334 1 548 . 1 1 48 48 VAL HG12 H 1 1.26 0.02 . 2 . . . . A 148 VAL HG12 . 34334 1 549 . 1 1 48 48 VAL HG13 H 1 1.26 0.02 . 2 . . . . A 148 VAL HG13 . 34334 1 550 . 1 1 48 48 VAL HG21 H 1 0.74 0.02 . 2 . . . . A 148 VAL HG21 . 34334 1 551 . 1 1 48 48 VAL HG22 H 1 0.74 0.02 . 2 . . . . A 148 VAL HG22 . 34334 1 552 . 1 1 48 48 VAL HG23 H 1 0.74 0.02 . 2 . . . . A 148 VAL HG23 . 34334 1 553 . 1 1 48 48 VAL C C 13 177.36 0.10 . 1 . . . . A 148 VAL C . 34334 1 554 . 1 1 48 48 VAL CA C 13 67.86 0.10 . 1 . . . . A 148 VAL CA . 34334 1 555 . 1 1 48 48 VAL CB C 13 31.06 0.10 . 1 . . . . A 148 VAL CB . 34334 1 556 . 1 1 48 48 VAL CG1 C 13 24.97 0.10 . 1 . . . . A 148 VAL CG1 . 34334 1 557 . 1 1 48 48 VAL CG2 C 13 20.58 0.10 . 1 . . . . A 148 VAL CG2 . 34334 1 558 . 1 1 48 48 VAL N N 15 123.05 0.10 . 1 . . . . A 148 VAL N . 34334 1 559 . 1 1 49 49 LYS H H 1 8.41 0.02 . 1 . . . . A 149 LYS H . 34334 1 560 . 1 1 49 49 LYS HA H 1 3.40 0.02 . 1 . . . . A 149 LYS HA . 34334 1 561 . 1 1 49 49 LYS HB2 H 1 1.94 0.02 . 2 . . . . A 149 LYS HB2 . 34334 1 562 . 1 1 49 49 LYS HB3 H 1 1.74 0.02 . 2 . . . . A 149 LYS HB3 . 34334 1 563 . 1 1 49 49 LYS HG2 H 1 1.40 0.02 . 2 . . . . A 149 LYS HG2 . 34334 1 564 . 1 1 49 49 LYS HG3 H 1 1.40 0.02 . 2 . . . . A 149 LYS HG3 . 34334 1 565 . 1 1 49 49 LYS HD2 H 1 1.95 0.02 . 2 . . . . A 149 LYS HD2 . 34334 1 566 . 1 1 49 49 LYS HD3 H 1 1.95 0.02 . 2 . . . . A 149 LYS HD3 . 34334 1 567 . 1 1 49 49 LYS HE2 H 1 3.05 0.02 . 2 . . . . A 149 LYS HE2 . 34334 1 568 . 1 1 49 49 LYS HE3 H 1 3.05 0.02 . 2 . . . . A 149 LYS HE3 . 34334 1 569 . 1 1 49 49 LYS C C 13 177.77 0.10 . 1 . . . . A 149 LYS C . 34334 1 570 . 1 1 49 49 LYS CA C 13 61.94 0.10 . 1 . . . . A 149 LYS CA . 34334 1 571 . 1 1 49 49 LYS CB C 13 33.23 0.10 . 1 . . . . A 149 LYS CB . 34334 1 572 . 1 1 49 49 LYS CG C 13 25.94 0.10 . 1 . . . . A 149 LYS CG . 34334 1 573 . 1 1 49 49 LYS CD C 13 30.38 0.10 . 1 . . . . A 149 LYS CD . 34334 1 574 . 1 1 49 49 LYS CE C 13 42.23 0.10 . 1 . . . . A 149 LYS CE . 34334 1 575 . 1 1 49 49 LYS N N 15 118.72 0.10 . 1 . . . . A 149 LYS N . 34334 1 576 . 1 1 50 50 ARG H H 1 7.93 0.02 . 1 . . . . A 150 ARG H . 34334 1 577 . 1 1 50 50 ARG HA H 1 4.17 0.02 . 1 . . . . A 150 ARG HA . 34334 1 578 . 1 1 50 50 ARG HB2 H 1 1.85 0.02 . 2 . . . . A 150 ARG HB2 . 34334 1 579 . 1 1 50 50 ARG HB3 H 1 1.79 0.02 . 2 . . . . A 150 ARG HB3 . 34334 1 580 . 1 1 50 50 ARG HG2 H 1 1.73 0.02 . 2 . . . . A 150 ARG HG2 . 34334 1 581 . 1 1 50 50 ARG HG3 H 1 1.62 0.02 . 2 . . . . A 150 ARG HG3 . 34334 1 582 . 1 1 50 50 ARG HD2 H 1 3.19 0.02 . 2 . . . . A 150 ARG HD2 . 34334 1 583 . 1 1 50 50 ARG HD3 H 1 3.19 0.02 . 2 . . . . A 150 ARG HD3 . 34334 1 584 . 1 1 50 50 ARG C C 13 178.54 0.10 . 1 . . . . A 150 ARG C . 34334 1 585 . 1 1 50 50 ARG CA C 13 57.98 0.10 . 1 . . . . A 150 ARG CA . 34334 1 586 . 1 1 50 50 ARG CB C 13 31.50 0.10 . 1 . . . . A 150 ARG CB . 34334 1 587 . 1 1 50 50 ARG CG C 13 27.59 0.10 . 1 . . . . A 150 ARG CG . 34334 1 588 . 1 1 50 50 ARG CD C 13 43.27 0.10 . 1 . . . . A 150 ARG CD . 34334 1 589 . 1 1 50 50 ARG N N 15 112.25 0.10 . 1 . . . . A 150 ARG N . 34334 1 590 . 1 1 51 51 ASN H H 1 8.05 0.02 . 1 . . . . A 151 ASN H . 34334 1 591 . 1 1 51 51 ASN HA H 1 4.88 0.02 . 1 . . . . A 151 ASN HA . 34334 1 592 . 1 1 51 51 ASN HB2 H 1 2.53 0.02 . 2 . . . . A 151 ASN HB2 . 34334 1 593 . 1 1 51 51 ASN HB3 H 1 2.35 0.02 . 2 . . . . A 151 ASN HB3 . 34334 1 594 . 1 1 51 51 ASN HD21 H 1 7.55 0.02 . 2 . . . . A 151 ASN HD21 . 34334 1 595 . 1 1 51 51 ASN HD22 H 1 7.63 0.02 . 2 . . . . A 151 ASN HD22 . 34334 1 596 . 1 1 51 51 ASN C C 13 175.71 0.10 . 1 . . . . A 151 ASN C . 34334 1 597 . 1 1 51 51 ASN CA C 13 55.05 0.10 . 1 . . . . A 151 ASN CA . 34334 1 598 . 1 1 51 51 ASN CB C 13 40.98 0.10 . 1 . . . . A 151 ASN CB . 34334 1 599 . 1 1 51 51 ASN N N 15 113.08 0.10 . 1 . . . . A 151 ASN N . 34334 1 600 . 1 1 51 51 ASN ND2 N 15 115.83 0.10 . 1 . . . . A 151 ASN ND2 . 34334 1 601 . 1 1 52 52 ALA H H 1 8.71 0.02 . 1 . . . . A 152 ALA H . 34334 1 602 . 1 1 52 52 ALA HA H 1 4.14 0.02 . 1 . . . . A 152 ALA HA . 34334 1 603 . 1 1 52 52 ALA HB1 H 1 1.39 0.02 . 1 . . . . A 152 ALA HB1 . 34334 1 604 . 1 1 52 52 ALA HB2 H 1 1.39 0.02 . 1 . . . . A 152 ALA HB2 . 34334 1 605 . 1 1 52 52 ALA HB3 H 1 1.39 0.02 . 1 . . . . A 152 ALA HB3 . 34334 1 606 . 1 1 52 52 ALA CA C 13 56.53 0.10 . 1 . . . . A 152 ALA CA . 34334 1 607 . 1 1 52 52 ALA CB C 13 16.59 0.10 . 1 . . . . A 152 ALA CB . 34334 1 608 . 1 1 52 52 ALA N N 15 120.30 0.10 . 1 . . . . A 152 ALA N . 34334 1 609 . 1 1 53 53 PRO HA H 1 4.01 0.02 . 1 . . . . A 153 PRO HA . 34334 1 610 . 1 1 53 53 PRO HB2 H 1 2.41 0.02 . 2 . . . . A 153 PRO HB2 . 34334 1 611 . 1 1 53 53 PRO HB3 H 1 2.41 0.02 . 2 . . . . A 153 PRO HB3 . 34334 1 612 . 1 1 53 53 PRO HG2 H 1 2.29 0.02 . 2 . . . . A 153 PRO HG2 . 34334 1 613 . 1 1 53 53 PRO HG3 H 1 1.86 0.02 . 2 . . . . A 153 PRO HG3 . 34334 1 614 . 1 1 53 53 PRO HD2 H 1 3.64 0.02 . 2 . . . . A 153 PRO HD2 . 34334 1 615 . 1 1 53 53 PRO HD3 H 1 3.40 0.02 . 2 . . . . A 153 PRO HD3 . 34334 1 616 . 1 1 53 53 PRO C C 13 177.17 0.10 . 1 . . . . A 153 PRO C . 34334 1 617 . 1 1 53 53 PRO CA C 13 68.06 0.10 . 1 . . . . A 153 PRO CA . 34334 1 618 . 1 1 53 53 PRO CB C 13 31.24 0.10 . 1 . . . . A 153 PRO CB . 34334 1 619 . 1 1 53 53 PRO CG C 13 29.23 0.10 . 1 . . . . A 153 PRO CG . 34334 1 620 . 1 1 53 53 PRO CD C 13 51.25 0.10 . 1 . . . . A 153 PRO CD . 34334 1 621 . 1 1 54 54 ASP H H 1 7.86 0.02 . 1 . . . . A 154 ASP H . 34334 1 622 . 1 1 54 54 ASP HA H 1 4.94 0.02 . 1 . . . . A 154 ASP HA . 34334 1 623 . 1 1 54 54 ASP HB2 H 1 2.89 0.02 . 2 . . . . A 154 ASP HB2 . 34334 1 624 . 1 1 54 54 ASP HB3 H 1 2.57 0.02 . 2 . . . . A 154 ASP HB3 . 34334 1 625 . 1 1 54 54 ASP C C 13 175.94 0.10 . 1 . . . . A 154 ASP C . 34334 1 626 . 1 1 54 54 ASP CA C 13 53.40 0.10 . 1 . . . . A 154 ASP CA . 34334 1 627 . 1 1 54 54 ASP CB C 13 41.42 0.10 . 1 . . . . A 154 ASP CB . 34334 1 628 . 1 1 54 54 ASP N N 15 112.87 0.10 . 1 . . . . A 154 ASP N . 34334 1 629 . 1 1 55 55 ALA H H 1 7.35 0.02 . 1 . . . . A 155 ALA H . 34334 1 630 . 1 1 55 55 ALA HA H 1 4.36 0.02 . 1 . . . . A 155 ALA HA . 34334 1 631 . 1 1 55 55 ALA HB1 H 1 1.40 0.02 . 1 . . . . A 155 ALA HB1 . 34334 1 632 . 1 1 55 55 ALA HB2 H 1 1.40 0.02 . 1 . . . . A 155 ALA HB2 . 34334 1 633 . 1 1 55 55 ALA HB3 H 1 1.40 0.02 . 1 . . . . A 155 ALA HB3 . 34334 1 634 . 1 1 55 55 ALA C C 13 177.79 0.10 . 1 . . . . A 155 ALA C . 34334 1 635 . 1 1 55 55 ALA CA C 13 53.30 0.10 . 1 . . . . A 155 ALA CA . 34334 1 636 . 1 1 55 55 ALA CB C 13 20.49 0.10 . 1 . . . . A 155 ALA CB . 34334 1 637 . 1 1 55 55 ALA N N 15 123.52 0.10 . 1 . . . . A 155 ALA N . 34334 1 638 . 1 1 56 56 ASP H H 1 8.87 0.02 . 1 . . . . A 156 ASP H . 34334 1 639 . 1 1 56 56 ASP HA H 1 4.75 0.02 . 1 . . . . A 156 ASP HA . 34334 1 640 . 1 1 56 56 ASP HB2 H 1 2.75 0.02 . 2 . . . . A 156 ASP HB2 . 34334 1 641 . 1 1 56 56 ASP HB3 H 1 2.75 0.02 . 2 . . . . A 156 ASP HB3 . 34334 1 642 . 1 1 56 56 ASP C C 13 174.64 0.10 . 1 . . . . A 156 ASP C . 34334 1 643 . 1 1 56 56 ASP CA C 13 53.94 0.10 . 1 . . . . A 156 ASP CA . 34334 1 644 . 1 1 56 56 ASP CB C 13 41.76 0.10 . 1 . . . . A 156 ASP CB . 34334 1 645 . 1 1 56 56 ASP N N 15 123.30 0.10 . 1 . . . . A 156 ASP N . 34334 1 646 . 1 1 57 57 VAL H H 1 8.59 0.02 . 1 . . . . A 157 VAL H . 34334 1 647 . 1 1 57 57 VAL HA H 1 4.78 0.02 . 1 . . . . A 157 VAL HA . 34334 1 648 . 1 1 57 57 VAL HB H 1 2.05 0.02 . 1 . . . . A 157 VAL HB . 34334 1 649 . 1 1 57 57 VAL HG11 H 1 0.89 0.02 . 2 . . . . A 157 VAL HG11 . 34334 1 650 . 1 1 57 57 VAL HG12 H 1 0.89 0.02 . 2 . . . . A 157 VAL HG12 . 34334 1 651 . 1 1 57 57 VAL HG13 H 1 0.89 0.02 . 2 . . . . A 157 VAL HG13 . 34334 1 652 . 1 1 57 57 VAL HG21 H 1 0.79 0.02 . 2 . . . . A 157 VAL HG21 . 34334 1 653 . 1 1 57 57 VAL HG22 H 1 0.79 0.02 . 2 . . . . A 157 VAL HG22 . 34334 1 654 . 1 1 57 57 VAL HG23 H 1 0.79 0.02 . 2 . . . . A 157 VAL HG23 . 34334 1 655 . 1 1 57 57 VAL C C 13 175.49 0.10 . 1 . . . . A 157 VAL C . 34334 1 656 . 1 1 57 57 VAL CA C 13 62.39 0.10 . 1 . . . . A 157 VAL CA . 34334 1 657 . 1 1 57 57 VAL CB C 13 33.19 0.10 . 1 . . . . A 157 VAL CB . 34334 1 658 . 1 1 57 57 VAL CG1 C 13 21.45 0.10 . 1 . . . . A 157 VAL CG1 . 34334 1 659 . 1 1 57 57 VAL CG2 C 13 21.67 0.10 . 1 . . . . A 157 VAL CG2 . 34334 1 660 . 1 1 57 57 VAL N N 15 120.07 0.10 . 1 . . . . A 157 VAL N . 34334 1 661 . 1 1 58 58 ILE H H 1 9.16 0.02 . 1 . . . . A 158 ILE H . 34334 1 662 . 1 1 58 58 ILE HA H 1 4.70 0.02 . 1 . . . . A 158 ILE HA . 34334 1 663 . 1 1 58 58 ILE HB H 1 2.11 0.02 . 1 . . . . A 158 ILE HB . 34334 1 664 . 1 1 58 58 ILE HG12 H 1 1.46 0.02 . 2 . . . . A 158 ILE HG12 . 34334 1 665 . 1 1 58 58 ILE HG13 H 1 1.30 0.02 . 2 . . . . A 158 ILE HG13 . 34334 1 666 . 1 1 58 58 ILE HG21 H 1 0.94 0.02 . 1 . . . . A 158 ILE HG21 . 34334 1 667 . 1 1 58 58 ILE HG22 H 1 0.94 0.02 . 1 . . . . A 158 ILE HG22 . 34334 1 668 . 1 1 58 58 ILE HG23 H 1 0.94 0.02 . 1 . . . . A 158 ILE HG23 . 34334 1 669 . 1 1 58 58 ILE HD11 H 1 0.75 0.02 . 1 . . . . A 158 ILE HD11 . 34334 1 670 . 1 1 58 58 ILE HD12 H 1 0.75 0.02 . 1 . . . . A 158 ILE HD12 . 34334 1 671 . 1 1 58 58 ILE HD13 H 1 0.75 0.02 . 1 . . . . A 158 ILE HD13 . 34334 1 672 . 1 1 58 58 ILE C C 13 175.00 0.10 . 1 . . . . A 158 ILE C . 34334 1 673 . 1 1 58 58 ILE CA C 13 59.58 0.10 . 1 . . . . A 158 ILE CA . 34334 1 674 . 1 1 58 58 ILE CB C 13 40.97 0.10 . 1 . . . . A 158 ILE CB . 34334 1 675 . 1 1 58 58 ILE CG1 C 13 27.13 0.10 . 1 . . . . A 158 ILE CG1 . 34334 1 676 . 1 1 58 58 ILE CG2 C 13 17.60 0.10 . 1 . . . . A 158 ILE CG2 . 34334 1 677 . 1 1 58 58 ILE CD1 C 13 13.08 0.10 . 1 . . . . A 158 ILE CD1 . 34334 1 678 . 1 1 58 58 ILE N N 15 126.71 0.10 . 1 . . . . A 158 ILE N . 34334 1 679 . 1 1 59 59 GLU H H 1 8.63 0.02 . 1 . . . . A 159 GLU H . 34334 1 680 . 1 1 59 59 GLU HA H 1 4.88 0.02 . 1 . . . . A 159 GLU HA . 34334 1 681 . 1 1 59 59 GLU HB2 H 1 2.21 0.02 . 2 . . . . A 159 GLU HB2 . 34334 1 682 . 1 1 59 59 GLU HB3 H 1 2.00 0.02 . 2 . . . . A 159 GLU HB3 . 34334 1 683 . 1 1 59 59 GLU HG2 H 1 2.35 0.02 . 2 . . . . A 159 GLU HG2 . 34334 1 684 . 1 1 59 59 GLU HG3 H 1 2.13 0.02 . 2 . . . . A 159 GLU HG3 . 34334 1 685 . 1 1 59 59 GLU C C 13 175.17 0.10 . 1 . . . . A 159 GLU C . 34334 1 686 . 1 1 59 59 GLU CA C 13 55.95 0.10 . 1 . . . . A 159 GLU CA . 34334 1 687 . 1 1 59 59 GLU CB C 13 30.73 0.10 . 1 . . . . A 159 GLU CB . 34334 1 688 . 1 1 59 59 GLU CG C 13 36.83 0.10 . 1 . . . . A 159 GLU CG . 34334 1 689 . 1 1 59 59 GLU N N 15 123.62 0.10 . 1 . . . . A 159 GLU N . 34334 1 690 . 1 1 60 60 ALA H H 1 8.69 0.02 . 1 . . . . A 160 ALA H . 34334 1 691 . 1 1 60 60 ALA HA H 1 4.34 0.02 . 1 . . . . A 160 ALA HA . 34334 1 692 . 1 1 60 60 ALA HB1 H 1 1.42 0.02 . 1 . . . . A 160 ALA HB1 . 34334 1 693 . 1 1 60 60 ALA HB2 H 1 1.42 0.02 . 1 . . . . A 160 ALA HB2 . 34334 1 694 . 1 1 60 60 ALA HB3 H 1 1.42 0.02 . 1 . . . . A 160 ALA HB3 . 34334 1 695 . 1 1 60 60 ALA CA C 13 53.48 0.10 . 1 . . . . A 160 ALA CA . 34334 1 696 . 1 1 60 60 ALA CB C 13 21.22 0.10 . 1 . . . . A 160 ALA CB . 34334 1 697 . 1 1 60 60 ALA N N 15 133.35 0.10 . 1 . . . . A 160 ALA N . 34334 1 stop_ save_