data_4906 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4906 _Entry.Title ; Solution Structure of a C-Terminal Coiled-Coil Domain from Bovine IF1 - the Inhibitor Protein of F1 ATPase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-11-30 _Entry.Accession_date 2000-11-30 _Entry.Last_release_date 2001-05-09 _Entry.Original_release_date 2001-05-09 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Duncan Gordon-Smith . J. . 4906 2 Rodrigo Carbajo . J. . 4906 3 Ji-Chung Yang . . . 4906 4 Videler Hortense . . . 4906 5 Michael Runswick . J. . 4906 6 John Walker . E. . 4906 7 David Neuhaus . . . 4906 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4906 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 306 4906 '13C chemical shifts' 180 4906 '15N chemical shifts' 54 4906 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 . . 2001-05-09 2000-11-30 original author . 4906 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4906 _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 of a C-terminal Coiled-coil Domain from Bovine IF1: The Inhibitor Protein of F1 ATPase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 308 _Citation.Journal_issue 2 _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 325 _Citation.Page_last 339 _Citation.Year 2001 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Duncan Gordon-Smith . J. . 4906 1 2 Rodrigo Carbajo . J. . 4906 1 3 Ji-Chun Yang . . . 4906 1 4 Hortense Videler . . . 4906 1 5 Michael Runswick . J. . 4906 1 6 John Walker . E. . 4906 1 7 David Neuhaus . . . 4906 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Protein Structure' 4906 1 'NMR Spectroscopy' 4906 1 'coiled coil' 4906 1 'F1 ATPase' 4906 1 'inhibitor protein' 4906 1 stop_ save_ save_ref-1 _Citation.Sf_category citations _Citation.Sf_framecode ref-1 _Citation.Entry_ID 4906 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'X-PLOR, version 3.1: A system for X-ray crystallography and NMR' _Citation.Status published _Citation.Type book _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title 'X-PLOR, version 3.1: A system for X-ray crystallography and NMR' _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher 'Yale University Press' _Citation.Book_publisher_city 'New Haven' _Citation.Book_ISBN 0300054025 _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 1992 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Axel Brunger . T. . 4906 2 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'structure calculation' 4906 2 'structure analysis' 4906 2 software 4906 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_IF1_44-84 _Assembly.Sf_category assembly _Assembly.Sf_framecode IF1_44-84 _Assembly.Entry_ID 4906 _Assembly.ID 1 _Assembly.Name 'C-terminal domain (44-84) of the inhibitor of F1 ATPase' _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 4906 1 stop_ 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 'IF1 44-84 subunit 1' 1 $IF1 . . . native . . 1 . . 4906 1 2 'IF1 44-84 subunit 2' 1 $IF1 . . . native . . 1 . . 4906 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1hf9 . . . . . . 4906 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'C-terminal domain (44-84) of the inhibitor of F1 ATPase' system 4906 1 'IF1 44-84' abbreviation 4906 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'F1 ATPase inhibitor' 4906 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_IF1 _Entity.Sf_category entity _Entity.Sf_framecode IF1 _Entity.Entry_ID 4906 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Inhibitor of F1 ATPase' _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 ; ALKKHHENEISHHAKEIERL QKEIERHKQSIKKLKQSEDD D ; _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 41 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4984 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1GMJ . "The Structure Of Bovine If1, The Regulatory Subunit Of Mitochondrial F-Atpase" . . . . . 100.00 84 97.56 97.56 1.58e-16 . . . . 4906 1 2 no PDB 1HF9 . "C-Terminal Coiled-Coil Domain From Bovine If1" . . . . . 100.00 41 100.00 100.00 6.70e-17 . . . . 4906 1 3 no PDB 1OHH . "Bovine Mitochondrial F1-Atpase Complexed With The Inhibitor Protein If1" . . . . . 100.00 84 100.00 100.00 1.24e-17 . . . . 4906 1 4 no GB AAA30396 . "ATPase inhibitor protein [Bos taurus]" . . . . . 100.00 109 100.00 100.00 5.40e-18 . . . . 4906 1 5 no GB AAI11646 . "ATPase inhibitory factor 1 [Bos taurus]" . . . . . 100.00 109 100.00 100.00 5.40e-18 . . . . 4906 1 6 no GB ELR56311 . "ATPase inhibitor, mitochondrial [Bos mutus]" . . . . . 100.00 109 100.00 100.00 5.94e-18 . . . . 4906 1 7 no PRF 1009211A . "ATPase inhibitor N term" . . . . . 100.00 84 97.56 100.00 3.44e-17 . . . . 4906 1 8 no REF NP_787010 . "ATPase inhibitor, mitochondrial precursor [Bos taurus]" . . . . . 100.00 109 100.00 100.00 5.40e-18 . . . . 4906 1 9 no REF XP_004023375 . "PREDICTED: LOW QUALITY PROTEIN: ATPase inhibitor, mitochondrial [Ovis aries]" . . . . . 100.00 86 97.56 100.00 1.70e-17 . . . . 4906 1 10 no REF XP_005677044 . "PREDICTED: uncharacterized protein LOC102175910 [Capra hircus]" . . . . . 100.00 113 97.56 100.00 1.89e-17 . . . . 4906 1 11 no REF XP_005895981 . "PREDICTED: ATPase inhibitor, mitochondrial isoform X1 [Bos mutus]" . . . . . 100.00 109 100.00 100.00 5.94e-18 . . . . 4906 1 12 no REF XP_005960342 . "PREDICTED: ATPase inhibitor, mitochondrial [Pantholops hodgsonii]" . . . . . 100.00 109 100.00 100.00 4.70e-18 . . . . 4906 1 13 no SP P01096 . "RecName: Full=ATPase inhibitor, mitochondrial; AltName: Full=Inhibitor of F(1)F(o)-ATPase; Short=IF(1); Short=IF1; Flags: Precu" . . . . . 100.00 109 100.00 100.00 5.40e-18 . . . . 4906 1 14 no TPG DAA32068 . "TPA: ATPase inhibitor, mitochondrial precursor [Bos taurus]" . . . . . 100.00 109 100.00 100.00 5.40e-18 . . . . 4906 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Inhibitor of F1 ATPase' common 4906 1 IF1 abbreviation 4906 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 44 ALA . 4906 1 2 45 LEU . 4906 1 3 46 LYS . 4906 1 4 47 LYS . 4906 1 5 48 HIS . 4906 1 6 49 HIS . 4906 1 7 50 GLU . 4906 1 8 51 ASN . 4906 1 9 52 GLU . 4906 1 10 53 ILE . 4906 1 11 54 SER . 4906 1 12 55 HIS . 4906 1 13 56 HIS . 4906 1 14 57 ALA . 4906 1 15 58 LYS . 4906 1 16 59 GLU . 4906 1 17 60 ILE . 4906 1 18 61 GLU . 4906 1 19 62 ARG . 4906 1 20 63 LEU . 4906 1 21 64 GLN . 4906 1 22 65 LYS . 4906 1 23 66 GLU . 4906 1 24 67 ILE . 4906 1 25 68 GLU . 4906 1 26 69 ARG . 4906 1 27 70 HIS . 4906 1 28 71 LYS . 4906 1 29 72 GLN . 4906 1 30 73 SER . 4906 1 31 74 ILE . 4906 1 32 75 LYS . 4906 1 33 76 LYS . 4906 1 34 77 LEU . 4906 1 35 78 LYS . 4906 1 36 79 GLN . 4906 1 37 80 SER . 4906 1 38 81 GLU . 4906 1 39 82 ASP . 4906 1 40 83 ASP . 4906 1 41 84 ASP . 4906 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 . ALA 1 1 4906 1 . LEU 2 2 4906 1 . LYS 3 3 4906 1 . LYS 4 4 4906 1 . HIS 5 5 4906 1 . HIS 6 6 4906 1 . GLU 7 7 4906 1 . ASN 8 8 4906 1 . GLU 9 9 4906 1 . ILE 10 10 4906 1 . SER 11 11 4906 1 . HIS 12 12 4906 1 . HIS 13 13 4906 1 . ALA 14 14 4906 1 . LYS 15 15 4906 1 . GLU 16 16 4906 1 . ILE 17 17 4906 1 . GLU 18 18 4906 1 . ARG 19 19 4906 1 . LEU 20 20 4906 1 . GLN 21 21 4906 1 . LYS 22 22 4906 1 . GLU 23 23 4906 1 . ILE 24 24 4906 1 . GLU 25 25 4906 1 . ARG 26 26 4906 1 . HIS 27 27 4906 1 . LYS 28 28 4906 1 . GLN 29 29 4906 1 . SER 30 30 4906 1 . ILE 31 31 4906 1 . LYS 32 32 4906 1 . LYS 33 33 4906 1 . LEU 34 34 4906 1 . LYS 35 35 4906 1 . GLN 36 36 4906 1 . SER 37 37 4906 1 . GLU 38 38 4906 1 . ASP 39 39 4906 1 . ASP 40 40 4906 1 . ASP 41 41 4906 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 4906 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $IF1 . 9913 . . 'Bos taurus' cow . . Eukaryota Metazoa Bos taurus . . . heart . . . . . mitochondria . . . . . . . . . . . 4906 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 4906 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $IF1 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) C41(DE3) . . . . . . . . . . . pET . . pMW172 . . . . . . 4906 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4906 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Inhibitor of F1 ATPase' '[U-13C; U-15N]' . . 1 $IF1 . . 1.5 1.0 4.0 mM . . . . 4906 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 4906 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 0.2 n/a 4906 1 temperature 300 1 K 4906 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4906 _Software.ID 1 _Software.Name FELIX _Software.Version 97 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Byosim Technologies' 'San Diego, USA' . 4906 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 4906 1 stop_ save_ save_X-WINNMR _Software.Sf_category software _Software.Sf_framecode X-WINNMR _Software.Entry_ID 4906 _Software.ID 2 _Software.Name X-WINNMR _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker 'Ettlingen, Germany' . 4906 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'acquisition of spectra' 4906 2 'processing of spectra' 4906 2 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 4906 _Software.ID 3 _Software.Name X-PLOR _Software.Version 3.1 _Software.Details ; Nilges, M., Gronenborn, A., Brunger, A.T. and Clore, G.M., Protein Engineering 1988, 22, 27-38 ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Structure calculations' 4906 3 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref-1 4906 3 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 4906 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 300 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 4906 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 4906 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 4906 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_5 _NMR_spectrometer.Entry_ID 4906 _NMR_spectrometer.ID 5 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4906 _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 DRX . 300 . . . 4906 1 2 NMR_spectrometer_2 Bruker AMX . 500 . . . 4906 1 3 NMR_spectrometer_3 Bruker DRX . 500 . . . 4906 1 4 NMR_spectrometer_4 Bruker DMX . 600 . . . 4906 1 5 NMR_spectrometer_5 Bruker DMX . 800 . . . 4906 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 4906 _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 '1H-1H COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4906 1 2 '1H-1H NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4906 1 3 '1H-1H TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4906 1 4 '15N NOESY HMQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4906 1 5 '15N HMQC NOESY HMQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4906 1 6 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4906 1 7 HN(CO)CA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4906 1 8 '13C HCCH TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4906 1 9 '13C HSQC NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4906 1 10 '13C,15N double half filtered NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4906 1 11 '13C edit/purge HSQC NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4906 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4906 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-1H COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4906 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-1H NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4906 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '1H-1H TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4906 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '15N NOESY HMQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4906 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '15N HMQC NOESY HMQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4906 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 4906 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HN(CO)CA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 4906 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '13C HCCH TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 4906 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '13C HSQC NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 4906 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '13C,15N double half filtered NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 4906 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '13C edit/purge HSQC NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4906 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct . . . . . . . . . . 4906 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4906 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 4906 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4906 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 4906 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 4.11 0.01 . 1 . . . . . . . . 4906 1 2 . 1 1 1 1 ALA HB1 H 1 1.54 0.01 . 1 . . . . . . . . 4906 1 3 . 1 1 1 1 ALA HB2 H 1 1.54 0.01 . 1 . . . . . . . . 4906 1 4 . 1 1 1 1 ALA HB3 H 1 1.54 0.01 . 1 . . . . . . . . 4906 1 5 . 1 1 1 1 ALA CA C 13 51.7 0.2 . 1 . . . . . . . . 4906 1 6 . 1 1 1 1 ALA CB C 13 19.6 0.2 . 1 . . . . . . . . 4906 1 7 . 1 1 2 2 LEU H H 1 8.69 0.01 . 1 . . . . . . . . 4906 1 8 . 1 1 2 2 LEU HA H 1 4.41 0.01 . 1 . . . . . . . . 4906 1 9 . 1 1 2 2 LEU HB2 H 1 1.61 0.01 . 1 . . . . . . . . 4906 1 10 . 1 1 2 2 LEU HB3 H 1 1.61 0.01 . 1 . . . . . . . . 4906 1 11 . 1 1 2 2 LEU HG H 1 1.65 0.01 . 1 . . . . . . . . 4906 1 12 . 1 1 2 2 LEU HD11 H 1 0.95 0.01 . 2 . . . . . . . . 4906 1 13 . 1 1 2 2 LEU HD12 H 1 0.95 0.01 . 2 . . . . . . . . 4906 1 14 . 1 1 2 2 LEU HD13 H 1 0.95 0.01 . 2 . . . . . . . . 4906 1 15 . 1 1 2 2 LEU HD21 H 1 0.90 0.01 . 2 . . . . . . . . 4906 1 16 . 1 1 2 2 LEU HD22 H 1 0.90 0.01 . 2 . . . . . . . . 4906 1 17 . 1 1 2 2 LEU HD23 H 1 0.90 0.01 . 2 . . . . . . . . 4906 1 18 . 1 1 2 2 LEU C C 13 174.9 0.2 . 1 . . . . . . . . 4906 1 19 . 1 1 2 2 LEU CA C 13 56.1 0.2 . 1 . . . . . . . . 4906 1 20 . 1 1 2 2 LEU CB C 13 42.5 0.2 . 1 . . . . . . . . 4906 1 21 . 1 1 2 2 LEU CG C 13 27.1 0.2 . 1 . . . . . . . . 4906 1 22 . 1 1 2 2 LEU CD1 C 13 25.0 0.2 . 2 . . . . . . . . 4906 1 23 . 1 1 2 2 LEU CD2 C 13 23.9 0.2 . 2 . . . . . . . . 4906 1 24 . 1 1 2 2 LEU N N 15 123.5 0.2 . 1 . . . . . . . . 4906 1 25 . 1 1 3 3 LYS H H 1 8.69 0.01 . 1 . . . . . . . . 4906 1 26 . 1 1 3 3 LYS HA H 1 4.35 0.01 . 1 . . . . . . . . 4906 1 27 . 1 1 3 3 LYS HB2 H 1 1.80 0.01 . 1 . . . . . . . . 4906 1 28 . 1 1 3 3 LYS HB3 H 1 1.80 0.01 . 1 . . . . . . . . 4906 1 29 . 1 1 3 3 LYS HG2 H 1 1.44 0.01 . 2 . . . . . . . . 4906 1 30 . 1 1 3 3 LYS HG3 H 1 1.50 0.01 . 2 . . . . . . . . 4906 1 31 . 1 1 3 3 LYS HD2 H 1 1.71 0.01 . 1 . . . . . . . . 4906 1 32 . 1 1 3 3 LYS HD3 H 1 1.71 0.01 . 1 . . . . . . . . 4906 1 33 . 1 1 3 3 LYS HE2 H 1 3.05 0.01 . 1 . . . . . . . . 4906 1 34 . 1 1 3 3 LYS HE3 H 1 3.05 0.01 . 1 . . . . . . . . 4906 1 35 . 1 1 3 3 LYS C C 13 174.4 0.2 . 1 . . . . . . . . 4906 1 36 . 1 1 3 3 LYS CA C 13 56.5 0.2 . 1 . . . . . . . . 4906 1 37 . 1 1 3 3 LYS CB C 13 33.3 0.2 . 1 . . . . . . . . 4906 1 38 . 1 1 3 3 LYS CG C 13 27.1 0.2 . 1 . . . . . . . . 4906 1 39 . 1 1 3 3 LYS CD C 13 29.0 0.2 . 1 . . . . . . . . 4906 1 40 . 1 1 3 3 LYS N N 15 123.5 0.2 . 1 . . . . . . . . 4906 1 41 . 1 1 4 4 LYS H H 1 8.58 0.01 . 1 . . . . . . . . 4906 1 42 . 1 1 4 4 LYS HA H 1 4.27 0.01 . 1 . . . . . . . . 4906 1 43 . 1 1 4 4 LYS HB2 H 1 1.77 0.01 . 1 . . . . . . . . 4906 1 44 . 1 1 4 4 LYS HB3 H 1 1.77 0.01 . 1 . . . . . . . . 4906 1 45 . 1 1 4 4 LYS HG2 H 1 1.41 0.01 . 2 . . . . . . . . 4906 1 46 . 1 1 4 4 LYS HG3 H 1 1.46 0.01 . 2 . . . . . . . . 4906 1 47 . 1 1 4 4 LYS HD2 H 1 1.73 0.01 . 1 . . . . . . . . 4906 1 48 . 1 1 4 4 LYS HD3 H 1 1.73 0.01 . 1 . . . . . . . . 4906 1 49 . 1 1 4 4 LYS HE2 H 1 3.03 0.01 . 1 . . . . . . . . 4906 1 50 . 1 1 4 4 LYS HE3 H 1 3.03 0.01 . 1 . . . . . . . . 4906 1 51 . 1 1 4 4 LYS C C 13 174.5 0.2 . 1 . . . . . . . . 4906 1 52 . 1 1 4 4 LYS CA C 13 56.5 0.2 . 1 . . . . . . . . 4906 1 53 . 1 1 4 4 LYS CB C 13 33.0 0.2 . 1 . . . . . . . . 4906 1 54 . 1 1 4 4 LYS CG C 13 24.9 0.2 . 1 . . . . . . . . 4906 1 55 . 1 1 4 4 LYS CD C 13 29.1 0.2 . 1 . . . . . . . . 4906 1 56 . 1 1 4 4 LYS N N 15 122.9 0.2 . 1 . . . . . . . . 4906 1 57 . 1 1 5 5 HIS H H 1 8.52 0.01 . 1 . . . . . . . . 4906 1 58 . 1 1 5 5 HIS HA H 1 4.62 0.01 . 1 . . . . . . . . 4906 1 59 . 1 1 5 5 HIS HB2 H 1 3.14 0.01 . 1 . . . . . . . . 4906 1 60 . 1 1 5 5 HIS HB3 H 1 3.14 0.01 . 1 . . . . . . . . 4906 1 61 . 1 1 5 5 HIS HD2 H 1 7.05 0.01 . 1 . . . . . . . . 4906 1 62 . 1 1 5 5 HIS HE1 H 1 8.05 0.01 . 1 . . . . . . . . 4906 1 63 . 1 1 5 5 HIS C C 13 173.8 0.2 . 1 . . . . . . . . 4906 1 64 . 1 1 5 5 HIS CA C 13 56.7 0.2 . 1 . . . . . . . . 4906 1 65 . 1 1 5 5 HIS CB C 13 30.4 0.2 . 1 . . . . . . . . 4906 1 66 . 1 1 5 5 HIS N N 15 119.2 0.2 . 1 . . . . . . . . 4906 1 67 . 1 1 5 5 HIS ND1 N 15 211.3 0.2 . 1 . . . . . . . . 4906 1 68 . 1 1 5 5 HIS NE2 N 15 177.4 0.2 . 1 . . . . . . . . 4906 1 69 . 1 1 6 6 HIS H H 1 8.59 0.01 . 1 . . . . . . . . 4906 1 70 . 1 1 6 6 HIS HA H 1 4.89 0.01 . 1 . . . . . . . . 4906 1 71 . 1 1 6 6 HIS HB2 H 1 3.20 0.01 . 2 . . . . . . . . 4906 1 72 . 1 1 6 6 HIS HB3 H 1 3.36 0.01 . 2 . . . . . . . . 4906 1 73 . 1 1 6 6 HIS HD2 H 1 7.15 0.01 . 1 . . . . . . . . 4906 1 74 . 1 1 6 6 HIS HE1 H 1 8.19 0.01 . 1 . . . . . . . . 4906 1 75 . 1 1 6 6 HIS C C 13 173.6 0.2 . 1 . . . . . . . . 4906 1 76 . 1 1 6 6 HIS CA C 13 57.0 0.2 . 1 . . . . . . . . 4906 1 77 . 1 1 6 6 HIS CB C 13 30.5 0.2 . 1 . . . . . . . . 4906 1 78 . 1 1 6 6 HIS N N 15 118.7 0.2 . 1 . . . . . . . . 4906 1 79 . 1 1 6 6 HIS ND1 N 15 204.1 0.2 . 1 . . . . . . . . 4906 1 80 . 1 1 6 6 HIS NE2 N 15 181.8 0.2 . 1 . . . . . . . . 4906 1 81 . 1 1 7 7 GLU H H 1 8.53 0.01 . 1 . . . . . . . . 4906 1 82 . 1 1 7 7 GLU HA H 1 4.04 0.01 . 1 . . . . . . . . 4906 1 83 . 1 1 7 7 GLU HB2 H 1 2.12 0.01 . 1 . . . . . . . . 4906 1 84 . 1 1 7 7 GLU HB3 H 1 2.12 0.01 . 1 . . . . . . . . 4906 1 85 . 1 1 7 7 GLU HG2 H 1 2.34 0.01 . 1 . . . . . . . . 4906 1 86 . 1 1 7 7 GLU HG3 H 1 2.34 0.01 . 1 . . . . . . . . 4906 1 87 . 1 1 7 7 GLU C C 13 176.5 0.2 . 1 . . . . . . . . 4906 1 88 . 1 1 7 7 GLU CA C 13 60.2 0.2 . 1 . . . . . . . . 4906 1 89 . 1 1 7 7 GLU CB C 13 29.8 0.2 . 1 . . . . . . . . 4906 1 90 . 1 1 7 7 GLU CG C 13 36.7 0.2 . 1 . . . . . . . . 4906 1 91 . 1 1 7 7 GLU N N 15 120.6 0.2 . 1 . . . . . . . . 4906 1 92 . 1 1 8 8 ASN H H 1 8.83 0.01 . 1 . . . . . . . . 4906 1 93 . 1 1 8 8 ASN HA H 1 4.58 0.01 . 1 . . . . . . . . 4906 1 94 . 1 1 8 8 ASN HB2 H 1 2.87 0.01 . 2 . . . . . . . . 4906 1 95 . 1 1 8 8 ASN HB3 H 1 2.94 0.01 . 2 . . . . . . . . 4906 1 96 . 1 1 8 8 ASN HD21 H 1 7.03 0.01 . 2 . . . . . . . . 4906 1 97 . 1 1 8 8 ASN HD22 H 1 7.78 0.01 . 2 . . . . . . . . 4906 1 98 . 1 1 8 8 ASN C C 13 175.3 0.2 . 1 . . . . . . . . 4906 1 99 . 1 1 8 8 ASN CA C 13 56.2 0.2 . 1 . . . . . . . . 4906 1 100 . 1 1 8 8 ASN CB C 13 38.2 0.2 . 1 . . . . . . . . 4906 1 101 . 1 1 8 8 ASN CG C 13 173.9 0.2 . 1 . . . . . . . . 4906 1 102 . 1 1 8 8 ASN N N 15 118.6 0.2 . 1 . . . . . . . . 4906 1 103 . 1 1 8 8 ASN ND2 N 15 113.0 0.2 . 1 . . . . . . . . 4906 1 104 . 1 1 9 9 GLU H H 1 8.43 0.01 . 1 . . . . . . . . 4906 1 105 . 1 1 9 9 GLU HA H 1 4.21 0.01 . 1 . . . . . . . . 4906 1 106 . 1 1 9 9 GLU HB2 H 1 2.29 0.01 . 1 . . . . . . . . 4906 1 107 . 1 1 9 9 GLU HB3 H 1 2.29 0.01 . 1 . . . . . . . . 4906 1 108 . 1 1 9 9 GLU HG2 H 1 2.44 0.01 . 1 . . . . . . . . 4906 1 109 . 1 1 9 9 GLU HG3 H 1 2.44 0.01 . 1 . . . . . . . . 4906 1 110 . 1 1 9 9 GLU C C 13 176.7 0.2 . 1 . . . . . . . . 4906 1 111 . 1 1 9 9 GLU CA C 13 59.8 0.2 . 1 . . . . . . . . 4906 1 112 . 1 1 9 9 GLU CB C 13 30.3 0.2 . 1 . . . . . . . . 4906 1 113 . 1 1 9 9 GLU CG C 13 37.3 0.2 . 1 . . . . . . . . 4906 1 114 . 1 1 9 9 GLU N N 15 122.3 0.2 . 1 . . . . . . . . 4906 1 115 . 1 1 10 10 ILE H H 1 8.60 0.01 . 1 . . . . . . . . 4906 1 116 . 1 1 10 10 ILE HA H 1 3.70 0.01 . 1 . . . . . . . . 4906 1 117 . 1 1 10 10 ILE HB H 1 2.01 0.01 . 1 . . . . . . . . 4906 1 118 . 1 1 10 10 ILE HG12 H 1 1.03 0.01 . 1 . . . . . . . . 4906 1 119 . 1 1 10 10 ILE HG13 H 1 1.03 0.01 . 1 . . . . . . . . 4906 1 120 . 1 1 10 10 ILE HG21 H 1 1.06 0.01 . 1 . . . . . . . . 4906 1 121 . 1 1 10 10 ILE HG22 H 1 1.06 0.01 . 1 . . . . . . . . 4906 1 122 . 1 1 10 10 ILE HG23 H 1 1.06 0.01 . 1 . . . . . . . . 4906 1 123 . 1 1 10 10 ILE HD11 H 1 0.95 0.01 . 1 . . . . . . . . 4906 1 124 . 1 1 10 10 ILE HD12 H 1 0.95 0.01 . 1 . . . . . . . . 4906 1 125 . 1 1 10 10 ILE HD13 H 1 0.95 0.01 . 1 . . . . . . . . 4906 1 126 . 1 1 10 10 ILE C C 13 175.2 0.2 . 1 . . . . . . . . 4906 1 127 . 1 1 10 10 ILE CA C 13 67.3 0.2 . 1 . . . . . . . . 4906 1 128 . 1 1 10 10 ILE CB C 13 38.3 0.2 . 1 . . . . . . . . 4906 1 129 . 1 1 10 10 ILE CG1 C 13 26.9 0.2 . 1 . . . . . . . . 4906 1 130 . 1 1 10 10 ILE CG2 C 13 17.4 0.2 . 1 . . . . . . . . 4906 1 131 . 1 1 10 10 ILE CD1 C 13 14.8 0.2 . 1 . . . . . . . . 4906 1 132 . 1 1 10 10 ILE N N 15 120.7 0.2 . 1 . . . . . . . . 4906 1 133 . 1 1 11 11 SER H H 1 8.17 0.01 . 1 . . . . . . . . 4906 1 134 . 1 1 11 11 SER HA H 1 4.31 0.01 . 1 . . . . . . . . 4906 1 135 . 1 1 11 11 SER HB2 H 1 4.03 0.01 . 2 . . . . . . . . 4906 1 136 . 1 1 11 11 SER HB3 H 1 4.11 0.01 . 2 . . . . . . . . 4906 1 137 . 1 1 11 11 SER C C 13 177.7 0.2 . 1 . . . . . . . . 4906 1 138 . 1 1 11 11 SER CA C 13 61.9 0.2 . 1 . . . . . . . . 4906 1 139 . 1 1 11 11 SER CB C 13 63.0 0.2 . 1 . . . . . . . . 4906 1 140 . 1 1 11 11 SER N N 15 113.9 0.2 . 1 . . . . . . . . 4906 1 141 . 1 1 12 12 HIS H H 1 7.83 0.01 . 1 . . . . . . . . 4906 1 142 . 1 1 12 12 HIS HA H 1 4.37 0.01 . 1 . . . . . . . . 4906 1 143 . 1 1 12 12 HIS HB2 H 1 3.20 0.01 . 2 . . . . . . . . 4906 1 144 . 1 1 12 12 HIS HB3 H 1 3.27 0.01 . 2 . . . . . . . . 4906 1 145 . 1 1 12 12 HIS HD2 H 1 6.29 0.01 . 1 . . . . . . . . 4906 1 146 . 1 1 12 12 HIS HE1 H 1 7.83 0.01 . 1 . . . . . . . . 4906 1 147 . 1 1 12 12 HIS C C 13 175.2 0.2 . 1 . . . . . . . . 4906 1 148 . 1 1 12 12 HIS CA C 13 60.2 0.2 . 1 . . . . . . . . 4906 1 149 . 1 1 12 12 HIS CB C 13 29.8 0.2 . 1 . . . . . . . . 4906 1 150 . 1 1 12 12 HIS N N 15 120.9 0.2 . 1 . . . . . . . . 4906 1 151 . 1 1 12 12 HIS ND1 N 15 212.8 0.2 . 1 . . . . . . . . 4906 1 152 . 1 1 12 12 HIS NE2 N 15 183.4 0.2 . 1 . . . . . . . . 4906 1 153 . 1 1 13 13 HIS H H 1 7.85 0.01 . 1 . . . . . . . . 4906 1 154 . 1 1 13 13 HIS HA H 1 4.00 0.01 . 1 . . . . . . . . 4906 1 155 . 1 1 13 13 HIS HB2 H 1 3.12 0.01 . 2 . . . . . . . . 4906 1 156 . 1 1 13 13 HIS HB3 H 1 3.32 0.01 . 2 . . . . . . . . 4906 1 157 . 1 1 13 13 HIS HD2 H 1 6.98 0.01 . 1 . . . . . . . . 4906 1 158 . 1 1 13 13 HIS HE1 H 1 8.30 0.01 . 1 . . . . . . . . 4906 1 159 . 1 1 13 13 HIS C C 13 174.9 0.2 . 1 . . . . . . . . 4906 1 160 . 1 1 13 13 HIS CA C 13 60.6 0.2 . 1 . . . . . . . . 4906 1 161 . 1 1 13 13 HIS CB C 13 31.3 0.2 . 1 . . . . . . . . 4906 1 162 . 1 1 13 13 HIS N N 15 117.4 0.2 . 1 . . . . . . . . 4906 1 163 . 1 1 13 13 HIS ND1 N 15 208.7 0.2 . 1 . . . . . . . . 4906 1 164 . 1 1 13 13 HIS NE2 N 15 190.2 0.2 . 1 . . . . . . . . 4906 1 165 . 1 1 14 14 ALA H H 1 8.86 0.01 . 1 . . . . . . . . 4906 1 166 . 1 1 14 14 ALA HA H 1 4.06 0.01 . 1 . . . . . . . . 4906 1 167 . 1 1 14 14 ALA HB1 H 1 1.58 0.01 . 1 . . . . . . . . 4906 1 168 . 1 1 14 14 ALA HB2 H 1 1.58 0.01 . 1 . . . . . . . . 4906 1 169 . 1 1 14 14 ALA HB3 H 1 1.58 0.01 . 1 . . . . . . . . 4906 1 170 . 1 1 14 14 ALA C C 13 178.5 0.2 . 1 . . . . . . . . 4906 1 171 . 1 1 14 14 ALA CA C 13 55.9 0.2 . 1 . . . . . . . . 4906 1 172 . 1 1 14 14 ALA CB C 13 18.1 0.2 . 1 . . . . . . . . 4906 1 173 . 1 1 14 14 ALA N N 15 122.0 0.2 . 1 . . . . . . . . 4906 1 174 . 1 1 15 15 LYS H H 1 8.37 0.01 . 1 . . . . . . . . 4906 1 175 . 1 1 15 15 LYS HA H 1 4.10 0.01 . 1 . . . . . . . . 4906 1 176 . 1 1 15 15 LYS HB2 H 1 1.91 0.01 . 2 . . . . . . . . 4906 1 177 . 1 1 15 15 LYS HB3 H 1 2.08 0.01 . 2 . . . . . . . . 4906 1 178 . 1 1 15 15 LYS HG2 H 1 1.55 0.01 . 2 . . . . . . . . 4906 1 179 . 1 1 15 15 LYS HG3 H 1 1.66 0.01 . 2 . . . . . . . . 4906 1 180 . 1 1 15 15 LYS HD2 H 1 1.68 0.01 . 1 . . . . . . . . 4906 1 181 . 1 1 15 15 LYS HD3 H 1 1.68 0.01 . 1 . . . . . . . . 4906 1 182 . 1 1 15 15 LYS HE2 H 1 3.00 0.01 . 1 . . . . . . . . 4906 1 183 . 1 1 15 15 LYS HE3 H 1 3.00 0.01 . 1 . . . . . . . . 4906 1 184 . 1 1 15 15 LYS C C 13 176.6 0.2 . 1 . . . . . . . . 4906 1 185 . 1 1 15 15 LYS CA C 13 59.3 0.2 . 1 . . . . . . . . 4906 1 186 . 1 1 15 15 LYS CB C 13 32.0 0.2 . 1 . . . . . . . . 4906 1 187 . 1 1 15 15 LYS CG C 13 25.6 0.2 . 1 . . . . . . . . 4906 1 188 . 1 1 15 15 LYS CD C 13 29.1 0.2 . 1 . . . . . . . . 4906 1 189 . 1 1 15 15 LYS N N 15 120.3 0.2 . 1 . . . . . . . . 4906 1 190 . 1 1 16 16 GLU H H 1 7.84 0.01 . 1 . . . . . . . . 4906 1 191 . 1 1 16 16 GLU HA H 1 4.25 0.01 . 1 . . . . . . . . 4906 1 192 . 1 1 16 16 GLU HB2 H 1 2.13 0.01 . 1 . . . . . . . . 4906 1 193 . 1 1 16 16 GLU HB3 H 1 2.13 0.01 . 1 . . . . . . . . 4906 1 194 . 1 1 16 16 GLU HG2 H 1 1.77 0.01 . 1 . . . . . . . . 4906 1 195 . 1 1 16 16 GLU HG3 H 1 1.77 0.01 . 1 . . . . . . . . 4906 1 196 . 1 1 16 16 GLU C C 13 176.2 0.2 . 1 . . . . . . . . 4906 1 197 . 1 1 16 16 GLU CA C 13 58.2 0.2 . 1 . . . . . . . . 4906 1 198 . 1 1 16 16 GLU CB C 13 30.4 0.2 . 1 . . . . . . . . 4906 1 199 . 1 1 16 16 GLU CG C 13 36.5 0.2 . 1 . . . . . . . . 4906 1 200 . 1 1 16 16 GLU N N 15 121.0 0.2 . 1 . . . . . . . . 4906 1 201 . 1 1 17 17 ILE H H 1 8.03 0.01 . 1 . . . . . . . . 4906 1 202 . 1 1 17 17 ILE HA H 1 3.53 0.01 . 1 . . . . . . . . 4906 1 203 . 1 1 17 17 ILE HB H 1 2.00 0.01 . 1 . . . . . . . . 4906 1 204 . 1 1 17 17 ILE HG12 H 1 1.31 0.01 . 1 . . . . . . . . 4906 1 205 . 1 1 17 17 ILE HG13 H 1 1.31 0.01 . 1 . . . . . . . . 4906 1 206 . 1 1 17 17 ILE HG21 H 1 0.96 0.01 . 1 . . . . . . . . 4906 1 207 . 1 1 17 17 ILE HG22 H 1 0.96 0.01 . 1 . . . . . . . . 4906 1 208 . 1 1 17 17 ILE HG23 H 1 0.96 0.01 . 1 . . . . . . . . 4906 1 209 . 1 1 17 17 ILE HD11 H 1 0.89 0.01 . 1 . . . . . . . . 4906 1 210 . 1 1 17 17 ILE HD12 H 1 0.89 0.01 . 1 . . . . . . . . 4906 1 211 . 1 1 17 17 ILE HD13 H 1 0.89 0.01 . 1 . . . . . . . . 4906 1 212 . 1 1 17 17 ILE C C 13 174.8 0.2 . 1 . . . . . . . . 4906 1 213 . 1 1 17 17 ILE CA C 13 67.1 0.2 . 1 . . . . . . . . 4906 1 214 . 1 1 17 17 ILE CB C 13 38.0 0.2 . 1 . . . . . . . . 4906 1 215 . 1 1 17 17 ILE CG1 C 13 29.7 0.2 . 1 . . . . . . . . 4906 1 216 . 1 1 17 17 ILE CG2 C 13 17.3 0.2 . 1 . . . . . . . . 4906 1 217 . 1 1 17 17 ILE CD1 C 13 15.3 0.2 . 1 . . . . . . . . 4906 1 218 . 1 1 17 17 ILE N N 15 119.7 0.2 . 1 . . . . . . . . 4906 1 219 . 1 1 18 18 GLU H H 1 7.52 0.01 . 1 . . . . . . . . 4906 1 220 . 1 1 18 18 GLU HA H 1 4.08 0.01 . 1 . . . . . . . . 4906 1 221 . 1 1 18 18 GLU HB2 H 1 2.16 0.01 . 1 . . . . . . . . 4906 1 222 . 1 1 18 18 GLU HB3 H 1 2.16 0.01 . 1 . . . . . . . . 4906 1 223 . 1 1 18 18 GLU HG2 H 1 2.23 0.01 . 2 . . . . . . . . 4906 1 224 . 1 1 18 18 GLU HG3 H 1 2.47 0.01 . 2 . . . . . . . . 4906 1 225 . 1 1 18 18 GLU C C 13 176.7 0.2 . 1 . . . . . . . . 4906 1 226 . 1 1 18 18 GLU CA C 13 59.8 0.2 . 1 . . . . . . . . 4906 1 227 . 1 1 18 18 GLU CB C 13 29.9 0.2 . 1 . . . . . . . . 4906 1 228 . 1 1 18 18 GLU CG C 13 36.7 0.2 . 1 . . . . . . . . 4906 1 229 . 1 1 18 18 GLU N N 15 118.0 0.2 . 1 . . . . . . . . 4906 1 230 . 1 1 19 19 ARG H H 1 7.94 0.01 . 1 . . . . . . . . 4906 1 231 . 1 1 19 19 ARG HA H 1 4.03 0.01 . 1 . . . . . . . . 4906 1 232 . 1 1 19 19 ARG HB2 H 1 2.13 0.01 . 1 . . . . . . . . 4906 1 233 . 1 1 19 19 ARG HB3 H 1 2.13 0.01 . 1 . . . . . . . . 4906 1 234 . 1 1 19 19 ARG HG2 H 1 1.56 0.01 . 2 . . . . . . . . 4906 1 235 . 1 1 19 19 ARG HG3 H 1 1.76 0.01 . 2 . . . . . . . . 4906 1 236 . 1 1 19 19 ARG HD2 H 1 3.09 0.01 . 2 . . . . . . . . 4906 1 237 . 1 1 19 19 ARG HD3 H 1 3.41 0.01 . 2 . . . . . . . . 4906 1 238 . 1 1 19 19 ARG C C 13 177.4 0.2 . 1 . . . . . . . . 4906 1 239 . 1 1 19 19 ARG CA C 13 60.0 0.2 . 1 . . . . . . . . 4906 1 240 . 1 1 19 19 ARG CB C 13 30.3 0.2 . 1 . . . . . . . . 4906 1 241 . 1 1 19 19 ARG CG C 13 27.5 0.2 . 1 . . . . . . . . 4906 1 242 . 1 1 19 19 ARG CD C 13 43.2 0.2 . 1 . . . . . . . . 4906 1 243 . 1 1 19 19 ARG N N 15 120.8 0.2 . 1 . . . . . . . . 4906 1 244 . 1 1 20 20 LEU H H 1 8.86 0.01 . 1 . . . . . . . . 4906 1 245 . 1 1 20 20 LEU HA H 1 4.06 0.01 . 1 . . . . . . . . 4906 1 246 . 1 1 20 20 LEU HB2 H 1 1.35 0.01 . 2 . . . . . . . . 4906 1 247 . 1 1 20 20 LEU HB3 H 1 2.08 0.01 . 2 . . . . . . . . 4906 1 248 . 1 1 20 20 LEU HG H 1 1.98 0.01 . 1 . . . . . . . . 4906 1 249 . 1 1 20 20 LEU HD11 H 1 1.04 0.01 . 1 . . . . . . . . 4906 1 250 . 1 1 20 20 LEU HD12 H 1 1.04 0.01 . 1 . . . . . . . . 4906 1 251 . 1 1 20 20 LEU HD13 H 1 1.04 0.01 . 1 . . . . . . . . 4906 1 252 . 1 1 20 20 LEU HD21 H 1 1.04 0.01 . 1 . . . . . . . . 4906 1 253 . 1 1 20 20 LEU HD22 H 1 1.04 0.01 . 1 . . . . . . . . 4906 1 254 . 1 1 20 20 LEU HD23 H 1 1.04 0.01 . 1 . . . . . . . . 4906 1 255 . 1 1 20 20 LEU C C 13 177.3 0.2 . 1 . . . . . . . . 4906 1 256 . 1 1 20 20 LEU CA C 13 58.3 0.2 . 1 . . . . . . . . 4906 1 257 . 1 1 20 20 LEU CB C 13 42.4 0.2 . 1 . . . . . . . . 4906 1 258 . 1 1 20 20 LEU CG C 13 27.7 0.2 . 1 . . . . . . . . 4906 1 259 . 1 1 20 20 LEU CD1 C 13 26.9 0.2 . 2 . . . . . . . . 4906 1 260 . 1 1 20 20 LEU CD2 C 13 24.0 0.2 . 2 . . . . . . . . 4906 1 261 . 1 1 20 20 LEU N N 15 121.7 0.2 . 1 . . . . . . . . 4906 1 262 . 1 1 21 21 GLN H H 1 8.94 0.01 . 1 . . . . . . . . 4906 1 263 . 1 1 21 21 GLN HA H 1 4.07 0.01 . 1 . . . . . . . . 4906 1 264 . 1 1 21 21 GLN HB2 H 1 2.12 0.01 . 2 . . . . . . . . 4906 1 265 . 1 1 21 21 GLN HB3 H 1 2.44 0.01 . 2 . . . . . . . . 4906 1 266 . 1 1 21 21 GLN HG2 H 1 2.45 0.01 . 2 . . . . . . . . 4906 1 267 . 1 1 21 21 GLN HG3 H 1 2.66 0.01 . 2 . . . . . . . . 4906 1 268 . 1 1 21 21 GLN HE21 H 1 6.79 0.01 . 2 . . . . . . . . 4906 1 269 . 1 1 21 21 GLN HE22 H 1 7.44 0.01 . 2 . . . . . . . . 4906 1 270 . 1 1 21 21 GLN C C 13 177.2 0.2 . 1 . . . . . . . . 4906 1 271 . 1 1 21 21 GLN CA C 13 58.6 0.2 . 1 . . . . . . . . 4906 1 272 . 1 1 21 21 GLN CB C 13 28.3 0.2 . 1 . . . . . . . . 4906 1 273 . 1 1 21 21 GLN CG C 13 34.7 0.2 . 1 . . . . . . . . 4906 1 274 . 1 1 21 21 GLN CD C 13 177.5 0.2 . 1 . . . . . . . . 4906 1 275 . 1 1 21 21 GLN N N 15 119.5 0.2 . 1 . . . . . . . . 4906 1 276 . 1 1 21 21 GLN NE2 N 15 110.8 0.2 . 1 . . . . . . . . 4906 1 277 . 1 1 22 22 LYS H H 1 7.81 0.01 . 1 . . . . . . . . 4906 1 278 . 1 1 22 22 LYS HA H 1 4.16 0.01 . 1 . . . . . . . . 4906 1 279 . 1 1 22 22 LYS HB2 H 1 2.11 0.01 . 1 . . . . . . . . 4906 1 280 . 1 1 22 22 LYS HB3 H 1 2.11 0.01 . 1 . . . . . . . . 4906 1 281 . 1 1 22 22 LYS HG2 H 1 1.55 0.01 . 2 . . . . . . . . 4906 1 282 . 1 1 22 22 LYS HG3 H 1 1.74 0.01 . 2 . . . . . . . . 4906 1 283 . 1 1 22 22 LYS HD2 H 1 1.75 0.01 . 1 . . . . . . . . 4906 1 284 . 1 1 22 22 LYS HD3 H 1 1.75 0.01 . 1 . . . . . . . . 4906 1 285 . 1 1 22 22 LYS HE2 H 1 3.02 0.01 . 2 . . . . . . . . 4906 1 286 . 1 1 22 22 LYS HE3 H 1 3.16 0.01 . 2 . . . . . . . . 4906 1 287 . 1 1 22 22 LYS C C 13 177.5 0.2 . 1 . . . . . . . . 4906 1 288 . 1 1 22 22 LYS CA C 13 59.7 0.2 . 1 . . . . . . . . 4906 1 289 . 1 1 22 22 LYS CB C 13 32.2 0.2 . 1 . . . . . . . . 4906 1 290 . 1 1 22 22 LYS CG C 13 25.9 0.2 . 1 . . . . . . . . 4906 1 291 . 1 1 22 22 LYS CD C 13 29.4 0.2 . 1 . . . . . . . . 4906 1 292 . 1 1 22 22 LYS CE C 13 43.6 0.2 . 1 . . . . . . . . 4906 1 293 . 1 1 22 22 LYS N N 15 120.5 0.2 . 1 . . . . . . . . 4906 1 294 . 1 1 23 23 GLU H H 1 7.91 0.01 . 1 . . . . . . . . 4906 1 295 . 1 1 23 23 GLU HA H 1 4.22 0.01 . 1 . . . . . . . . 4906 1 296 . 1 1 23 23 GLU HB2 H 1 2.30 0.01 . 2 . . . . . . . . 4906 1 297 . 1 1 23 23 GLU HB3 H 1 2.49 0.01 . 2 . . . . . . . . 4906 1 298 . 1 1 23 23 GLU HG2 H 1 2.45 0.01 . 1 . . . . . . . . 4906 1 299 . 1 1 23 23 GLU HG3 H 1 2.45 0.01 . 1 . . . . . . . . 4906 1 300 . 1 1 23 23 GLU C C 13 177.2 0.2 . 1 . . . . . . . . 4906 1 301 . 1 1 23 23 GLU CA C 13 59.7 0.2 . 1 . . . . . . . . 4906 1 302 . 1 1 23 23 GLU CB C 13 30.1 0.2 . 1 . . . . . . . . 4906 1 303 . 1 1 23 23 GLU CG C 13 36.4 0.2 . 1 . . . . . . . . 4906 1 304 . 1 1 23 23 GLU N N 15 121.2 0.2 . 1 . . . . . . . . 4906 1 305 . 1 1 24 24 ILE H H 1 8.59 0.01 . 1 . . . . . . . . 4906 1 306 . 1 1 24 24 ILE HA H 1 3.67 0.01 . 1 . . . . . . . . 4906 1 307 . 1 1 24 24 ILE HB H 1 2.26 0.01 . 1 . . . . . . . . 4906 1 308 . 1 1 24 24 ILE HG21 H 1 1.04 0.01 . 1 . . . . . . . . 4906 1 309 . 1 1 24 24 ILE HG22 H 1 1.04 0.01 . 1 . . . . . . . . 4906 1 310 . 1 1 24 24 ILE HG23 H 1 1.04 0.01 . 1 . . . . . . . . 4906 1 311 . 1 1 24 24 ILE HD11 H 1 0.92 0.01 . 1 . . . . . . . . 4906 1 312 . 1 1 24 24 ILE HD12 H 1 0.92 0.01 . 1 . . . . . . . . 4906 1 313 . 1 1 24 24 ILE HD13 H 1 0.92 0.01 . 1 . . . . . . . . 4906 1 314 . 1 1 24 24 ILE C C 13 175.6 0.2 . 1 . . . . . . . . 4906 1 315 . 1 1 24 24 ILE CA C 13 67.5 0.2 . 1 . . . . . . . . 4906 1 316 . 1 1 24 24 ILE CB C 13 38.3 0.2 . 1 . . . . . . . . 4906 1 317 . 1 1 24 24 ILE CG2 C 13 17.2 0.2 . 1 . . . . . . . . 4906 1 318 . 1 1 24 24 ILE CD1 C 13 14.5 0.2 . 1 . . . . . . . . 4906 1 319 . 1 1 24 24 ILE N N 15 121.7 0.2 . 1 . . . . . . . . 4906 1 320 . 1 1 25 25 GLU H H 1 8.08 0.01 . 1 . . . . . . . . 4906 1 321 . 1 1 25 25 GLU HA H 1 4.08 0.01 . 1 . . . . . . . . 4906 1 322 . 1 1 25 25 GLU HB2 H 1 2.20 0.01 . 1 . . . . . . . . 4906 1 323 . 1 1 25 25 GLU HB3 H 1 2.20 0.01 . 1 . . . . . . . . 4906 1 324 . 1 1 25 25 GLU HG2 H 1 2.46 0.01 . 1 . . . . . . . . 4906 1 325 . 1 1 25 25 GLU HG3 H 1 2.46 0.01 . 1 . . . . . . . . 4906 1 326 . 1 1 25 25 GLU C C 13 174.3 0.2 . 1 . . . . . . . . 4906 1 327 . 1 1 25 25 GLU CA C 13 59.2 0.2 . 1 . . . . . . . . 4906 1 328 . 1 1 25 25 GLU CB C 13 29.0 0.2 . 1 . . . . . . . . 4906 1 329 . 1 1 25 25 GLU CG C 13 36.1 0.2 . 1 . . . . . . . . 4906 1 330 . 1 1 25 25 GLU N N 15 119.0 0.2 . 1 . . . . . . . . 4906 1 331 . 1 1 26 26 ARG H H 1 7.82 0.01 . 1 . . . . . . . . 4906 1 332 . 1 1 26 26 ARG HA H 1 4.10 0.01 . 1 . . . . . . . . 4906 1 333 . 1 1 26 26 ARG HB2 H 1 1.90 0.01 . 1 . . . . . . . . 4906 1 334 . 1 1 26 26 ARG HB3 H 1 1.90 0.01 . 1 . . . . . . . . 4906 1 335 . 1 1 26 26 ARG HG2 H 1 1.47 0.01 . 2 . . . . . . . . 4906 1 336 . 1 1 26 26 ARG HG3 H 1 1.74 0.01 . 2 . . . . . . . . 4906 1 337 . 1 1 26 26 ARG HD2 H 1 3.15 0.01 . 2 . . . . . . . . 4906 1 338 . 1 1 26 26 ARG HD3 H 1 3.19 0.01 . 2 . . . . . . . . 4906 1 339 . 1 1 26 26 ARG C C 13 177.8 0.2 . 1 . . . . . . . . 4906 1 340 . 1 1 26 26 ARG CA C 13 59.9 0.2 . 1 . . . . . . . . 4906 1 341 . 1 1 26 26 ARG CB C 13 32.3 0.2 . 1 . . . . . . . . 4906 1 342 . 1 1 26 26 ARG CG C 13 27.7 0.2 . 1 . . . . . . . . 4906 1 343 . 1 1 26 26 ARG CD C 13 43.6 0.2 . 1 . . . . . . . . 4906 1 344 . 1 1 26 26 ARG N N 15 120.6 0.2 . 1 . . . . . . . . 4906 1 345 . 1 1 27 27 HIS H H 1 8.08 0.01 . 1 . . . . . . . . 4906 1 346 . 1 1 27 27 HIS HA H 1 4.31 0.01 . 1 . . . . . . . . 4906 1 347 . 1 1 27 27 HIS HB2 H 1 3.12 0.01 . 2 . . . . . . . . 4906 1 348 . 1 1 27 27 HIS HB3 H 1 3.37 0.01 . 2 . . . . . . . . 4906 1 349 . 1 1 27 27 HIS HD2 H 1 6.92 0.01 . 1 . . . . . . . . 4906 1 350 . 1 1 27 27 HIS HE1 H 1 8.33 0.01 . 1 . . . . . . . . 4906 1 351 . 1 1 27 27 HIS C C 13 175.7 0.2 . 1 . . . . . . . . 4906 1 352 . 1 1 27 27 HIS CA C 13 61.4 0.2 . 1 . . . . . . . . 4906 1 353 . 1 1 27 27 HIS CB C 13 31.7 0.2 . 1 . . . . . . . . 4906 1 354 . 1 1 27 27 HIS N N 15 119.7 0.2 . 1 . . . . . . . . 4906 1 355 . 1 1 27 27 HIS ND1 N 15 218.4 0.2 . 1 . . . . . . . . 4906 1 356 . 1 1 27 27 HIS NE2 N 15 177.3 0.2 . 1 . . . . . . . . 4906 1 357 . 1 1 28 28 LYS H H 1 8.95 0.01 . 1 . . . . . . . . 4906 1 358 . 1 1 28 28 LYS HA H 1 3.91 0.01 . 1 . . . . . . . . 4906 1 359 . 1 1 28 28 LYS HB2 H 1 1.90 0.01 . 2 . . . . . . . . 4906 1 360 . 1 1 28 28 LYS HB3 H 1 2.09 0.01 . 2 . . . . . . . . 4906 1 361 . 1 1 28 28 LYS HG2 H 1 1.43 0.01 . 1 . . . . . . . . 4906 1 362 . 1 1 28 28 LYS HG3 H 1 1.43 0.01 . 1 . . . . . . . . 4906 1 363 . 1 1 28 28 LYS HD2 H 1 1.70 0.01 . 2 . . . . . . . . 4906 1 364 . 1 1 28 28 LYS HD3 H 1 1.79 0.01 . 2 . . . . . . . . 4906 1 365 . 1 1 28 28 LYS HE2 H 1 2.98 0.01 . 1 . . . . . . . . 4906 1 366 . 1 1 28 28 LYS HE3 H 1 2.98 0.01 . 1 . . . . . . . . 4906 1 367 . 1 1 28 28 LYS C C 13 177.8 0.2 . 1 . . . . . . . . 4906 1 368 . 1 1 28 28 LYS CA C 13 60.9 0.2 . 1 . . . . . . . . 4906 1 369 . 1 1 28 28 LYS CB C 13 32.7 0.2 . 1 . . . . . . . . 4906 1 370 . 1 1 28 28 LYS CG C 13 27.0 0.2 . 1 . . . . . . . . 4906 1 371 . 1 1 28 28 LYS CD C 13 30.0 0.2 . 1 . . . . . . . . 4906 1 372 . 1 1 28 28 LYS CE C 13 43.5 0.2 . 1 . . . . . . . . 4906 1 373 . 1 1 28 28 LYS N N 15 120.7 0.2 . 1 . . . . . . . . 4906 1 374 . 1 1 29 29 GLN H H 1 8.45 0.01 . 1 . . . . . . . . 4906 1 375 . 1 1 29 29 GLN HA H 1 4.07 0.01 . 1 . . . . . . . . 4906 1 376 . 1 1 29 29 GLN HB2 H 1 2.26 0.01 . 1 . . . . . . . . 4906 1 377 . 1 1 29 29 GLN HB3 H 1 2.26 0.01 . 1 . . . . . . . . 4906 1 378 . 1 1 29 29 GLN HG2 H 1 2.49 0.01 . 2 . . . . . . . . 4906 1 379 . 1 1 29 29 GLN HG3 H 1 2.58 0.01 . 2 . . . . . . . . 4906 1 380 . 1 1 29 29 GLN HE21 H 1 6.88 0.01 . 2 . . . . . . . . 4906 1 381 . 1 1 29 29 GLN HE22 H 1 7.64 0.01 . 2 . . . . . . . . 4906 1 382 . 1 1 29 29 GLN C C 13 176.6 0.2 . 1 . . . . . . . . 4906 1 383 . 1 1 29 29 GLN CA C 13 58.9 0.2 . 1 . . . . . . . . 4906 1 384 . 1 1 29 29 GLN CB C 13 28.0 0.2 . 1 . . . . . . . . 4906 1 385 . 1 1 29 29 GLN CG C 13 33.8 0.2 . 1 . . . . . . . . 4906 1 386 . 1 1 29 29 GLN CD C 13 177.8 0.2 . 1 . . . . . . . . 4906 1 387 . 1 1 29 29 GLN N N 15 120.4 0.2 . 1 . . . . . . . . 4906 1 388 . 1 1 29 29 GLN NE2 N 15 112.1 0.2 . 1 . . . . . . . . 4906 1 389 . 1 1 30 30 SER H H 1 8.08 0.01 . 1 . . . . . . . . 4906 1 390 . 1 1 30 30 SER HA H 1 4.11 0.01 . 1 . . . . . . . . 4906 1 391 . 1 1 30 30 SER HB2 H 1 3.15 0.01 . 2 . . . . . . . . 4906 1 392 . 1 1 30 30 SER HB3 H 1 3.29 0.01 . 2 . . . . . . . . 4906 1 393 . 1 1 30 30 SER C C 13 173.8 0.2 . 1 . . . . . . . . 4906 1 394 . 1 1 30 30 SER CA C 13 63.0 0.2 . 1 . . . . . . . . 4906 1 395 . 1 1 30 30 SER CB C 13 62.0 0.2 . 1 . . . . . . . . 4906 1 396 . 1 1 30 30 SER N N 15 117.8 0.2 . 1 . . . . . . . . 4906 1 397 . 1 1 31 31 ILE H H 1 7.88 0.01 . 1 . . . . . . . . 4906 1 398 . 1 1 31 31 ILE HA H 1 3.50 0.01 . 1 . . . . . . . . 4906 1 399 . 1 1 31 31 ILE HB H 1 1.93 0.01 . 1 . . . . . . . . 4906 1 400 . 1 1 31 31 ILE HG12 H 1 1.03 0.01 . 1 . . . . . . . . 4906 1 401 . 1 1 31 31 ILE HG13 H 1 1.03 0.01 . 1 . . . . . . . . 4906 1 402 . 1 1 31 31 ILE HG21 H 1 1.01 0.01 . 1 . . . . . . . . 4906 1 403 . 1 1 31 31 ILE HG22 H 1 1.01 0.01 . 1 . . . . . . . . 4906 1 404 . 1 1 31 31 ILE HG23 H 1 1.01 0.01 . 1 . . . . . . . . 4906 1 405 . 1 1 31 31 ILE HD11 H 1 0.98 0.01 . 1 . . . . . . . . 4906 1 406 . 1 1 31 31 ILE HD12 H 1 0.98 0.01 . 1 . . . . . . . . 4906 1 407 . 1 1 31 31 ILE HD13 H 1 0.98 0.01 . 1 . . . . . . . . 4906 1 408 . 1 1 31 31 ILE C C 13 174.4 0.2 . 1 . . . . . . . . 4906 1 409 . 1 1 31 31 ILE CA C 13 67.1 0.2 . 1 . . . . . . . . 4906 1 410 . 1 1 31 31 ILE CB C 13 38.5 0.2 . 1 . . . . . . . . 4906 1 411 . 1 1 31 31 ILE CG1 C 13 26.8 0.2 . 1 . . . . . . . . 4906 1 412 . 1 1 31 31 ILE CG2 C 13 17.3 0.2 . 1 . . . . . . . . 4906 1 413 . 1 1 31 31 ILE CD1 C 13 14.1 0.2 . 1 . . . . . . . . 4906 1 414 . 1 1 31 31 ILE N N 15 121.8 0.2 . 1 . . . . . . . . 4906 1 415 . 1 1 32 32 LYS H H 1 7.70 0.01 . 1 . . . . . . . . 4906 1 416 . 1 1 32 32 LYS HA H 1 3.93 0.01 . 1 . . . . . . . . 4906 1 417 . 1 1 32 32 LYS HB2 H 1 1.91 0.01 . 2 . . . . . . . . 4906 1 418 . 1 1 32 32 LYS HB3 H 1 1.96 0.01 . 2 . . . . . . . . 4906 1 419 . 1 1 32 32 LYS HG2 H 1 1.41 0.01 . 2 . . . . . . . . 4906 1 420 . 1 1 32 32 LYS HG3 H 1 1.58 0.01 . 2 . . . . . . . . 4906 1 421 . 1 1 32 32 LYS HD2 H 1 1.71 0.01 . 1 . . . . . . . . 4906 1 422 . 1 1 32 32 LYS HD3 H 1 1.71 0.01 . 1 . . . . . . . . 4906 1 423 . 1 1 32 32 LYS HE2 H 1 3.00 0.01 . 1 . . . . . . . . 4906 1 424 . 1 1 32 32 LYS HE3 H 1 3.00 0.01 . 1 . . . . . . . . 4906 1 425 . 1 1 32 32 LYS C C 13 176.7 0.2 . 1 . . . . . . . . 4906 1 426 . 1 1 32 32 LYS CA C 13 60.2 0.2 . 1 . . . . . . . . 4906 1 427 . 1 1 32 32 LYS CB C 13 32.5 0.2 . 1 . . . . . . . . 4906 1 428 . 1 1 32 32 LYS CG C 13 25.3 0.2 . 1 . . . . . . . . 4906 1 429 . 1 1 32 32 LYS CD C 13 29.7 0.2 . 1 . . . . . . . . 4906 1 430 . 1 1 32 32 LYS CE C 13 42.3 0.2 . 1 . . . . . . . . 4906 1 431 . 1 1 32 32 LYS N N 15 119.0 0.2 . 1 . . . . . . . . 4906 1 432 . 1 1 33 33 LYS H H 1 7.79 0.01 . 1 . . . . . . . . 4906 1 433 . 1 1 33 33 LYS HA H 1 4.08 0.01 . 1 . . . . . . . . 4906 1 434 . 1 1 33 33 LYS HB2 H 1 1.88 0.01 . 2 . . . . . . . . 4906 1 435 . 1 1 33 33 LYS HB3 H 1 1.97 0.01 . 2 . . . . . . . . 4906 1 436 . 1 1 33 33 LYS HG2 H 1 1.46 0.01 . 2 . . . . . . . . 4906 1 437 . 1 1 33 33 LYS HG3 H 1 1.55 0.01 . 2 . . . . . . . . 4906 1 438 . 1 1 33 33 LYS HD2 H 1 1.65 0.01 . 2 . . . . . . . . 4906 1 439 . 1 1 33 33 LYS HD3 H 1 1.75 0.01 . 2 . . . . . . . . 4906 1 440 . 1 1 33 33 LYS HE2 H 1 3.00 0.01 . 1 . . . . . . . . 4906 1 441 . 1 1 33 33 LYS HE3 H 1 3.00 0.01 . 1 . . . . . . . . 4906 1 442 . 1 1 33 33 LYS C C 13 177.1 0.2 . 1 . . . . . . . . 4906 1 443 . 1 1 33 33 LYS CA C 13 59.0 0.2 . 1 . . . . . . . . 4906 1 444 . 1 1 33 33 LYS CB C 13 32.5 0.2 . 1 . . . . . . . . 4906 1 445 . 1 1 33 33 LYS CG C 13 25.4 0.2 . 1 . . . . . . . . 4906 1 446 . 1 1 33 33 LYS CD C 13 29.5 0.2 . 1 . . . . . . . . 4906 1 447 . 1 1 33 33 LYS CE C 13 42.4 0.2 . 1 . . . . . . . . 4906 1 448 . 1 1 33 33 LYS N N 15 118.0 0.2 . 1 . . . . . . . . 4906 1 449 . 1 1 34 34 LEU H H 1 8.00 0.01 . 1 . . . . . . . . 4906 1 450 . 1 1 34 34 LEU HA H 1 4.03 0.01 . 1 . . . . . . . . 4906 1 451 . 1 1 34 34 LEU HB2 H 1 1.24 0.01 . 2 . . . . . . . . 4906 1 452 . 1 1 34 34 LEU HB3 H 1 2.02 0.01 . 2 . . . . . . . . 4906 1 453 . 1 1 34 34 LEU HG H 1 1.82 0.01 . 1 . . . . . . . . 4906 1 454 . 1 1 34 34 LEU HD11 H 1 0.94 0.01 . 2 . . . . . . . . 4906 1 455 . 1 1 34 34 LEU HD12 H 1 0.94 0.01 . 2 . . . . . . . . 4906 1 456 . 1 1 34 34 LEU HD13 H 1 0.94 0.01 . 2 . . . . . . . . 4906 1 457 . 1 1 34 34 LEU HD21 H 1 0.67 0.01 . 2 . . . . . . . . 4906 1 458 . 1 1 34 34 LEU HD22 H 1 0.67 0.01 . 2 . . . . . . . . 4906 1 459 . 1 1 34 34 LEU HD23 H 1 0.67 0.01 . 2 . . . . . . . . 4906 1 460 . 1 1 34 34 LEU C C 13 176.9 0.2 . 1 . . . . . . . . 4906 1 461 . 1 1 34 34 LEU CA C 13 57.4 0.2 . 1 . . . . . . . . 4906 1 462 . 1 1 34 34 LEU CB C 13 42.8 0.2 . 1 . . . . . . . . 4906 1 463 . 1 1 34 34 LEU CG C 13 27.4 0.2 . 1 . . . . . . . . 4906 1 464 . 1 1 34 34 LEU CD1 C 13 26.9 0.2 . 2 . . . . . . . . 4906 1 465 . 1 1 34 34 LEU CD2 C 13 22.5 0.2 . 2 . . . . . . . . 4906 1 466 . 1 1 34 34 LEU N N 15 120.5 0.2 . 1 . . . . . . . . 4906 1 467 . 1 1 35 35 LYS H H 1 8.30 0.01 . 1 . . . . . . . . 4906 1 468 . 1 1 35 35 LYS HA H 1 4.17 0.01 . 1 . . . . . . . . 4906 1 469 . 1 1 35 35 LYS HB2 H 1 1.98 0.01 . 1 . . . . . . . . 4906 1 470 . 1 1 35 35 LYS HB3 H 1 1.98 0.01 . 1 . . . . . . . . 4906 1 471 . 1 1 35 35 LYS HG2 H 1 1.49 0.01 . 2 . . . . . . . . 4906 1 472 . 1 1 35 35 LYS HG3 H 1 1.68 0.01 . 2 . . . . . . . . 4906 1 473 . 1 1 35 35 LYS HD2 H 1 1.70 0.01 . 2 . . . . . . . . 4906 1 474 . 1 1 35 35 LYS HD3 H 1 1.89 0.01 . 2 . . . . . . . . 4906 1 475 . 1 1 35 35 LYS HE2 H 1 2.96 0.01 . 1 . . . . . . . . 4906 1 476 . 1 1 35 35 LYS HE3 H 1 2.96 0.01 . 1 . . . . . . . . 4906 1 477 . 1 1 35 35 LYS C C 13 175.5 0.2 . 1 . . . . . . . . 4906 1 478 . 1 1 35 35 LYS CA C 13 58.6 0.2 . 1 . . . . . . . . 4906 1 479 . 1 1 35 35 LYS CB C 13 32.8 0.2 . 1 . . . . . . . . 4906 1 480 . 1 1 35 35 LYS CG C 13 26.0 0.2 . 1 . . . . . . . . 4906 1 481 . 1 1 35 35 LYS CD C 13 29.5 0.2 . 1 . . . . . . . . 4906 1 482 . 1 1 35 35 LYS CE C 13 42.1 0.2 . 1 . . . . . . . . 4906 1 483 . 1 1 35 35 LYS N N 15 118.7 0.2 . 1 . . . . . . . . 4906 1 484 . 1 1 36 36 GLN H H 1 7.88 0.01 . 1 . . . . . . . . 4906 1 485 . 1 1 36 36 GLN HA H 1 4.32 0.01 . 1 . . . . . . . . 4906 1 486 . 1 1 36 36 GLN HB2 H 1 2.22 0.01 . 2 . . . . . . . . 4906 1 487 . 1 1 36 36 GLN HB3 H 1 2.28 0.01 . 2 . . . . . . . . 4906 1 488 . 1 1 36 36 GLN HG2 H 1 2.49 0.01 . 2 . . . . . . . . 4906 1 489 . 1 1 36 36 GLN HG3 H 1 2.57 0.01 . 2 . . . . . . . . 4906 1 490 . 1 1 36 36 GLN HE21 H 1 6.88 0.01 . 2 . . . . . . . . 4906 1 491 . 1 1 36 36 GLN HE22 H 1 7.60 0.01 . 2 . . . . . . . . 4906 1 492 . 1 1 36 36 GLN C C 13 174.1 0.2 . 1 . . . . . . . . 4906 1 493 . 1 1 36 36 GLN CA C 13 57.1 0.2 . 1 . . . . . . . . 4906 1 494 . 1 1 36 36 GLN CB C 13 29.1 0.2 . 1 . . . . . . . . 4906 1 495 . 1 1 36 36 GLN CG C 13 34.4 0.2 . 1 . . . . . . . . 4906 1 496 . 1 1 36 36 GLN CD C 13 178.2 0.2 . 1 . . . . . . . . 4906 1 497 . 1 1 36 36 GLN N N 15 118.3 0.2 . 1 . . . . . . . . 4906 1 498 . 1 1 36 36 GLN NE2 N 15 111.9 0.2 . 1 . . . . . . . . 4906 1 499 . 1 1 37 37 SER H H 1 7.93 0.01 . 1 . . . . . . . . 4906 1 500 . 1 1 37 37 SER HA H 1 4.50 0.01 . 1 . . . . . . . . 4906 1 501 . 1 1 37 37 SER HB2 H 1 3.95 0.01 . 2 . . . . . . . . 4906 1 502 . 1 1 37 37 SER HB3 H 1 4.04 0.01 . 2 . . . . . . . . 4906 1 503 . 1 1 37 37 SER C C 13 172.4 0.2 . 1 . . . . . . . . 4906 1 504 . 1 1 37 37 SER CA C 13 59.1 0.2 . 1 . . . . . . . . 4906 1 505 . 1 1 37 37 SER CB C 13 64.2 0.2 . 1 . . . . . . . . 4906 1 506 . 1 1 37 37 SER N N 15 115.0 0.2 . 1 . . . . . . . . 4906 1 507 . 1 1 38 38 GLU H H 1 8.25 0.01 . 1 . . . . . . . . 4906 1 508 . 1 1 38 38 GLU HA H 1 4.33 0.01 . 1 . . . . . . . . 4906 1 509 . 1 1 38 38 GLU HB2 H 1 2.01 0.01 . 2 . . . . . . . . 4906 1 510 . 1 1 38 38 GLU HB3 H 1 2.15 0.01 . 2 . . . . . . . . 4906 1 511 . 1 1 38 38 GLU HG2 H 1 2.30 0.01 . 2 . . . . . . . . 4906 1 512 . 1 1 38 38 GLU HG3 H 1 2.39 0.01 . 2 . . . . . . . . 4906 1 513 . 1 1 38 38 GLU C C 13 173.9 0.2 . 1 . . . . . . . . 4906 1 514 . 1 1 38 38 GLU CA C 13 57.1 0.2 . 1 . . . . . . . . 4906 1 515 . 1 1 38 38 GLU CB C 13 30.5 0.2 . 1 . . . . . . . . 4906 1 516 . 1 1 38 38 GLU CG C 13 36.6 0.2 . 1 . . . . . . . . 4906 1 517 . 1 1 38 38 GLU N N 15 122.3 0.2 . 1 . . . . . . . . 4906 1 518 . 1 1 39 39 ASP H H 1 8.21 0.01 . 1 . . . . . . . . 4906 1 519 . 1 1 39 39 ASP HA H 1 4.68 0.01 . 1 . . . . . . . . 4906 1 520 . 1 1 39 39 ASP HB2 H 1 2.61 0.01 . 2 . . . . . . . . 4906 1 521 . 1 1 39 39 ASP HB3 H 1 2.78 0.01 . 2 . . . . . . . . 4906 1 522 . 1 1 39 39 ASP C C 13 173.5 0.2 . 1 . . . . . . . . 4906 1 523 . 1 1 39 39 ASP CA C 13 54.8 0.2 . 1 . . . . . . . . 4906 1 524 . 1 1 39 39 ASP CB C 13 41.7 0.2 . 1 . . . . . . . . 4906 1 525 . 1 1 39 39 ASP N N 15 120.2 0.2 . 1 . . . . . . . . 4906 1 526 . 1 1 40 40 ASP H H 1 8.21 0.01 . 1 . . . . . . . . 4906 1 527 . 1 1 40 40 ASP HA H 1 4.68 0.01 . 1 . . . . . . . . 4906 1 528 . 1 1 40 40 ASP HB2 H 1 2.61 0.01 . 1 . . . . . . . . 4906 1 529 . 1 1 40 40 ASP HB3 H 1 2.78 0.01 . 1 . . . . . . . . 4906 1 530 . 1 1 40 40 ASP C C 13 172.9 0.2 . 1 . . . . . . . . 4906 1 531 . 1 1 40 40 ASP CA C 13 54.8 0.2 . 1 . . . . . . . . 4906 1 532 . 1 1 40 40 ASP CB C 13 41.7 0.2 . 1 . . . . . . . . 4906 1 533 . 1 1 40 40 ASP N N 15 120.9 0.2 . 1 . . . . . . . . 4906 1 534 . 1 1 41 41 ASP H H 1 8.02 0.01 . 1 . . . . . . . . 4906 1 535 . 1 1 41 41 ASP HA H 1 4.40 0.01 . 1 . . . . . . . . 4906 1 536 . 1 1 41 41 ASP HB2 H 1 2.59 0.01 . 2 . . . . . . . . 4906 1 537 . 1 1 41 41 ASP HB3 H 1 2.67 0.01 . 2 . . . . . . . . 4906 1 538 . 1 1 41 41 ASP CA C 13 56.3 0.2 . 1 . . . . . . . . 4906 1 539 . 1 1 41 41 ASP CB C 13 42.4 0.2 . 1 . . . . . . . . 4906 1 540 . 1 1 41 41 ASP N N 15 126.0 0.2 . 1 . . . . . . . . 4906 1 stop_ save_