data_4977 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4977 _Entry.Title ; 1H and 15N NMR assignments of the 7kd wheat lipid transfer protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-03-25 _Entry.Accession_date 2001-03-25 _Entry.Last_release_date 2001-05-10 _Entry.Original_release_date 2001-05-10 _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 Jean-Luc Pons . . . 4977 2 Marc-Andre Delsuc . . . 4977 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4977 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 61 4977 '1H chemical shifts' 421 4977 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 . . 2001-05-10 2001-03-21 original author . 4977 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4977 _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 '1H and 15N NMR assignments of the 7kd wheat lipid transfer protein' _Citation.Status published _Citation.Type 'BMRB only' _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 . _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.Entry_ID _Citation_author.Citation_ID 1 Jean-Luc Pons . . . 4977 1 2 Marc-Andre Delsuc . . . 4977 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4977 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; J.L.Pons, T.E.Malliavin and M.A.Delsuc, J. Biomol. NMR 8, 445-452 (1996) ; _Citation.Title . _Citation.Status published _Citation.Type journal _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 . _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 . save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 4977 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9730928 _Citation.Full_citation ; T.E.Malliavin, J.L.Pons and M.A.Delsuc, Bioinformatics 14-7, 624-631 (1998) ; _Citation.Title 'An NMR assignment module implemented in the Gifa NMR processing program.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Bioinformatics _Citation.Journal_name_full 'Bioinformatics (Oxford, England)' _Citation.Journal_volume 14 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1367-4803 _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 624 _Citation.Page_last 631 _Citation.Year 1998 _Citation.Details ; MOTIVATION: Peptide and protein structures are determined daily using NMR spectroscopy. Assignment of the NMR spectra is an important step within the procedure and is usually the limiting one. Computer-aided assignment tools should be user friendly with open architecture to communicate with other programs involved in the structure determination. RESULTS: Here we present an interactive NMR assignment module which provides numerous graphic tools for the user. The module is composed of a database management system-handling peaks, spins and spin-systems. The assignment information is maintained as a set of interrelated associative arrays, which serve as generic high-level data structures. The module is developed in the macro language embedded in the Gifa NMR processing program (Pons et al. , J. Biomol. NMR, 8 , 445-452, 1996). This provides the user with a consistent interface, a set of sophisticated tools, and an easily extendible and customizable environment. AVAILABILITY: The program is available on request from the authors. The Gifa package can be accessed at: ((http://www.cbs. univ-montp1.fr/GIFA)) CONTACT: Marc-Andre.Delsuc@cbs.univ-montp1.fr ; 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 T.E. Malliavin T. E. . 4977 3 2 J.L. Pons J. L. . 4977 3 3 M.A. Delsuc M. A. . 4977 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_LTP _Assembly.Sf_category assembly _Assembly.Sf_framecode system_LTP _Assembly.Entry_ID 4977 _Assembly.ID 1 _Assembly.Name 'lipid transfer 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 'all disulfide bound' _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 monomer 4977 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 LTP 1 $LTP . . . native . . . . . 4977 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'lipid transfer protein' system 4977 1 LTP abbreviation 4977 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'lipid transfer protein' 4977 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_LTP _Entity.Sf_category entity _Entity.Sf_framecode LTP _Entity.Entry_ID 4977 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'lipid transfer protein' _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 ; ACQASQLAVCASAILSGAKP SGECCGNLRAQQGCFCQYAK DPTYGQYIRSPHARDTLTSC GLAVPHC ; _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 67 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6980 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . SWISS-PROT P82900 . 'Non-specific lipid-transfer protein 2G (LTP2G) (Lipid transfer protein 2 isoform 1) (LTP2-1) (7 kDa lipid transfer protein 1)' . . . . . 100.00 67 100.00 100.00 7.83e-31 . . . . 4977 1 . . EMBL CAH69203 . 'type 2 non specific lipid transfer protein precursor [Triticum aestivum]' . . . . . 100.00 96 98.51 100.00 3.57e-31 . . . . 4977 1 . . EMBL CAH69202 . 'type 2 non specific lipid transfer protein precursor [Triticum aestivum]' . . . . . 100.00 96 98.51 100.00 3.57e-31 . . . . 4977 1 . . EMBL CAH69200 . 'type 2 non specific lipid transfer protein precursor [Triticum aestivum]' . . . . . 100.00 96 100.00 100.00 8.02e-32 . . . . 4977 1 . . EMBL CAC13149 . 'lipid transfer protein [Triticum turgidum subsp. durum]' . . . . . 100.00 96 100.00 100.00 8.02e-32 . . . . 4977 1 . . PDB 1TUK . 'Crystal Stucture Of Liganted Type 2 Non Specific Lipid Transfer Protein From Wheat' . . . . . 100.00 67 100.00 100.00 7.83e-31 . . . . 4977 1 . . PDB 1N89 . 'Solution Structure Of A Liganded Type 2 Wheat Non-Specific Lipid Transfer Protein' . . . . . 100.00 67 100.00 100.00 7.83e-31 . . . . 4977 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'lipid transfer protein' common 4977 1 LTP abbreviation 4977 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 . ALA . 4977 1 2 . CYS . 4977 1 3 . GLN . 4977 1 4 . ALA . 4977 1 5 . SER . 4977 1 6 . GLN . 4977 1 7 . LEU . 4977 1 8 . ALA . 4977 1 9 . VAL . 4977 1 10 . CYS . 4977 1 11 . ALA . 4977 1 12 . SER . 4977 1 13 . ALA . 4977 1 14 . ILE . 4977 1 15 . LEU . 4977 1 16 . SER . 4977 1 17 . GLY . 4977 1 18 . ALA . 4977 1 19 . LYS . 4977 1 20 . PRO . 4977 1 21 . SER . 4977 1 22 . GLY . 4977 1 23 . GLU . 4977 1 24 . CYS . 4977 1 25 . CYS . 4977 1 26 . GLY . 4977 1 27 . ASN . 4977 1 28 . LEU . 4977 1 29 . ARG . 4977 1 30 . ALA . 4977 1 31 . GLN . 4977 1 32 . GLN . 4977 1 33 . GLY . 4977 1 34 . CYS . 4977 1 35 . PHE . 4977 1 36 . CYS . 4977 1 37 . GLN . 4977 1 38 . TYR . 4977 1 39 . ALA . 4977 1 40 . LYS . 4977 1 41 . ASP . 4977 1 42 . PRO . 4977 1 43 . THR . 4977 1 44 . TYR . 4977 1 45 . GLY . 4977 1 46 . GLN . 4977 1 47 . TYR . 4977 1 48 . ILE . 4977 1 49 . ARG . 4977 1 50 . SER . 4977 1 51 . PRO . 4977 1 52 . HIS . 4977 1 53 . ALA . 4977 1 54 . ARG . 4977 1 55 . ASP . 4977 1 56 . THR . 4977 1 57 . LEU . 4977 1 58 . THR . 4977 1 59 . SER . 4977 1 60 . CYS . 4977 1 61 . GLY . 4977 1 62 . LEU . 4977 1 63 . ALA . 4977 1 64 . VAL . 4977 1 65 . PRO . 4977 1 66 . HIS . 4977 1 67 . CYS . 4977 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 4977 1 . CYS 2 2 4977 1 . GLN 3 3 4977 1 . ALA 4 4 4977 1 . SER 5 5 4977 1 . GLN 6 6 4977 1 . LEU 7 7 4977 1 . ALA 8 8 4977 1 . VAL 9 9 4977 1 . CYS 10 10 4977 1 . ALA 11 11 4977 1 . SER 12 12 4977 1 . ALA 13 13 4977 1 . ILE 14 14 4977 1 . LEU 15 15 4977 1 . SER 16 16 4977 1 . GLY 17 17 4977 1 . ALA 18 18 4977 1 . LYS 19 19 4977 1 . PRO 20 20 4977 1 . SER 21 21 4977 1 . GLY 22 22 4977 1 . GLU 23 23 4977 1 . CYS 24 24 4977 1 . CYS 25 25 4977 1 . GLY 26 26 4977 1 . ASN 27 27 4977 1 . LEU 28 28 4977 1 . ARG 29 29 4977 1 . ALA 30 30 4977 1 . GLN 31 31 4977 1 . GLN 32 32 4977 1 . GLY 33 33 4977 1 . CYS 34 34 4977 1 . PHE 35 35 4977 1 . CYS 36 36 4977 1 . GLN 37 37 4977 1 . TYR 38 38 4977 1 . ALA 39 39 4977 1 . LYS 40 40 4977 1 . ASP 41 41 4977 1 . PRO 42 42 4977 1 . THR 43 43 4977 1 . TYR 44 44 4977 1 . GLY 45 45 4977 1 . GLN 46 46 4977 1 . TYR 47 47 4977 1 . ILE 48 48 4977 1 . ARG 49 49 4977 1 . SER 50 50 4977 1 . PRO 51 51 4977 1 . HIS 52 52 4977 1 . ALA 53 53 4977 1 . ARG 54 54 4977 1 . ASP 55 55 4977 1 . THR 56 56 4977 1 . LEU 57 57 4977 1 . THR 58 58 4977 1 . SER 59 59 4977 1 . CYS 60 60 4977 1 . GLY 61 61 4977 1 . LEU 62 62 4977 1 . ALA 63 63 4977 1 . VAL 64 64 4977 1 . PRO 65 65 4977 1 . HIS 66 66 4977 1 . CYS 67 67 4977 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 4977 _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 $LTP . 4565 . . 'Triticum vulgare' wheat . . Eukaryota Viridiplantae Triticum vulgare . . . . seed . . . . . . . . . . . . . . . . 4977 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 4977 _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 $LTP . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4977 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4977 _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 'lipid transfer protein' [U-15N] . . 1 $LTP . . 2.8 . . mM . . . . 4977 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 4977 _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 3.5 0.2 n/a 4977 1 temperature 295 1 K 4977 1 stop_ save_ ############################ # Computer software used # ############################ save_Gifa_assignment_module _Software.Sf_category software _Software.Sf_framecode Gifa_assignment_module _Software.Entry_ID 4977 _Software.ID 1 _Software.Name 'Gifa assignment module' _Software.Version 1.3 _Software.Details 'T.E.Malliavin, J.L.Pons and M.A.Delsuc, Bioinformatics 14-7 p624-631 (1998)' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Assignment 4977 1 stop_ save_ save_RESCUE _Software.Sf_category software _Software.Sf_framecode RESCUE _Software.Entry_ID 4977 _Software.ID 2 _Software.Name RESCUE _Software.Version 1.0 _Software.Details 'J.L.Pons and M.A.Delsuc,J Biomol NMR 15, p15-26 (1999)' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Assignment Aid Tool' 4977 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4977 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4977 _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 BRUKER AMX . 600 . . . 4977 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 4977 _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 COSY (3 TMP)' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4977 1 2 '1H TOCSY (3 TMP)' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4977 1 3 '1H NOESY (3 TMP)' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4977 1 4 '1H-15N HSQC-TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4977 1 5 '1H-15N HSQC-NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4977 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 4977 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H COSY (3 TMP)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 4977 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H TOCSY (3 TMP)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 4977 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '1H NOESY (3 TMP)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 4977 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '1H-15N HSQC-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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 4977 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '1H-15N 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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 4977 _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 1.0 . . . . . . . . . 4977 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4977 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 4977 _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 '1H COSY (3 TMP)' 1 $sample_1 . 4977 1 2 '1H TOCSY (3 TMP)' 1 $sample_1 . 4977 1 3 '1H NOESY (3 TMP)' 1 $sample_1 . 4977 1 4 '1H-15N HSQC-TOCSY' 1 $sample_1 . 4977 1 5 '1H-15N HSQC-NOESY' 1 $sample_1 . 4977 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 4.01 0.020 . 1 . . . . . . . . 4977 1 2 . 1 1 1 1 ALA HB1 H 1 1.42 0.020 . 1 . . . . . . . . 4977 1 3 . 1 1 1 1 ALA HB2 H 1 1.42 0.020 . 1 . . . . . . . . 4977 1 4 . 1 1 1 1 ALA HB3 H 1 1.42 0.020 . 1 . . . . . . . . 4977 1 5 . 1 1 2 2 CYS HA H 1 4.65 0.020 . 1 . . . . . . . . 4977 1 6 . 1 1 2 2 CYS HB2 H 1 3.06 0.020 . 2 . . . . . . . . 4977 1 7 . 1 1 2 2 CYS HB3 H 1 2.73 0.020 . 2 . . . . . . . . 4977 1 8 . 1 1 2 2 CYS H H 1 8.83 0.020 . 1 . . . . . . . . 4977 1 9 . 1 1 2 2 CYS N N 15 119.94 0.200 . 1 . . . . . . . . 4977 1 10 . 1 1 3 3 GLN H H 1 7.85 0.020 . 1 . . . . . . . . 4977 1 11 . 1 1 3 3 GLN HA H 1 4.58 0.020 . 1 . . . . . . . . 4977 1 12 . 1 1 3 3 GLN HG2 H 1 2.23 0.020 . 1 . . . . . . . . 4977 1 13 . 1 1 3 3 GLN HG3 H 1 2.23 0.020 . 1 . . . . . . . . 4977 1 14 . 1 1 3 3 GLN HB2 H 1 2.00 0.020 . 2 . . . . . . . . 4977 1 15 . 1 1 3 3 GLN HB3 H 1 1.81 0.020 . 2 . . . . . . . . 4977 1 16 . 1 1 3 3 GLN HE21 H 1 7.34 0.020 . 2 . . . . . . . . 4977 1 17 . 1 1 3 3 GLN HE22 H 1 6.78 0.020 . 2 . . . . . . . . 4977 1 18 . 1 1 3 3 GLN N N 15 123.84 0.200 . 1 . . . . . . . . 4977 1 19 . 1 1 4 4 ALA H H 1 8.81 0.020 . 1 . . . . . . . . 4977 1 20 . 1 1 4 4 ALA HA H 1 3.62 0.020 . 1 . . . . . . . . 4977 1 21 . 1 1 4 4 ALA HB1 H 1 0.85 0.020 . 1 . . . . . . . . 4977 1 22 . 1 1 4 4 ALA HB2 H 1 0.85 0.020 . 1 . . . . . . . . 4977 1 23 . 1 1 4 4 ALA HB3 H 1 0.85 0.020 . 1 . . . . . . . . 4977 1 24 . 1 1 4 4 ALA N N 15 111.54 0.200 . 1 . . . . . . . . 4977 1 25 . 1 1 5 5 SER H H 1 8.45 0.020 . 1 . . . . . . . . 4977 1 26 . 1 1 5 5 SER HB2 H 1 3.92 0.020 . 2 . . . . . . . . 4977 1 27 . 1 1 5 5 SER HB3 H 1 3.87 0.020 . 2 . . . . . . . . 4977 1 28 . 1 1 5 5 SER N N 15 111.25 0.200 . 1 . . . . . . . . 4977 1 29 . 1 1 6 6 GLN H H 1 7.51 0.020 . 1 . . . . . . . . 4977 1 30 . 1 1 6 6 GLN HA H 1 4.13 0.020 . 1 . . . . . . . . 4977 1 31 . 1 1 6 6 GLN HG2 H 1 2.30 0.020 . 2 . . . . . . . . 4977 1 32 . 1 1 6 6 GLN HB2 H 1 2.16 0.020 . 2 . . . . . . . . 4977 1 33 . 1 1 6 6 GLN HB3 H 1 1.79 0.020 . 2 . . . . . . . . 4977 1 34 . 1 1 6 6 GLN HG3 H 1 2.35 0.020 . 2 . . . . . . . . 4977 1 35 . 1 1 6 6 GLN HE21 H 1 6.81 0.020 . 2 . . . . . . . . 4977 1 36 . 1 1 6 6 GLN HE22 H 1 7.39 0.020 . 2 . . . . . . . . 4977 1 37 . 1 1 6 6 GLN N N 15 120.48 0.200 . 1 . . . . . . . . 4977 1 38 . 1 1 7 7 LEU H H 1 7.99 0.020 . 1 . . . . . . . . 4977 1 39 . 1 1 7 7 LEU HA H 1 4.24 0.020 . 1 . . . . . . . . 4977 1 40 . 1 1 7 7 LEU HB2 H 1 1.65 0.020 . 2 . . . . . . . . 4977 1 41 . 1 1 7 7 LEU HG H 1 1.41 0.020 . 1 . . . . . . . . 4977 1 42 . 1 1 7 7 LEU HB3 H 1 1.12 0.020 . 2 . . . . . . . . 4977 1 43 . 1 1 7 7 LEU HD11 H 1 0.64 0.020 . 2 . . . . . . . . 4977 1 44 . 1 1 7 7 LEU HD12 H 1 0.64 0.020 . 2 . . . . . . . . 4977 1 45 . 1 1 7 7 LEU HD13 H 1 0.64 0.020 . 2 . . . . . . . . 4977 1 46 . 1 1 7 7 LEU HD21 H 1 0.53 0.020 . 2 . . . . . . . . 4977 1 47 . 1 1 7 7 LEU HD22 H 1 0.53 0.020 . 2 . . . . . . . . 4977 1 48 . 1 1 7 7 LEU HD23 H 1 0.53 0.020 . 2 . . . . . . . . 4977 1 49 . 1 1 7 7 LEU N N 15 114.68 0.200 . 1 . . . . . . . . 4977 1 50 . 1 1 8 8 ALA H H 1 7.44 0.020 . 1 . . . . . . . . 4977 1 51 . 1 1 8 8 ALA HA H 1 3.86 0.020 . 1 . . . . . . . . 4977 1 52 . 1 1 8 8 ALA HB1 H 1 1.43 0.020 . 1 . . . . . . . . 4977 1 53 . 1 1 8 8 ALA HB2 H 1 1.43 0.020 . 1 . . . . . . . . 4977 1 54 . 1 1 8 8 ALA HB3 H 1 1.43 0.020 . 1 . . . . . . . . 4977 1 55 . 1 1 8 8 ALA N N 15 125.70 0.200 . 1 . . . . . . . . 4977 1 56 . 1 1 9 9 VAL HA H 1 4.15 0.020 . 1 . . . . . . . . 4977 1 57 . 1 1 9 9 VAL HB H 1 2.21 0.020 . 1 . . . . . . . . 4977 1 58 . 1 1 9 9 VAL HG11 H 1 0.92 0.020 . 2 . . . . . . . . 4977 1 59 . 1 1 9 9 VAL HG12 H 1 0.92 0.020 . 2 . . . . . . . . 4977 1 60 . 1 1 9 9 VAL HG13 H 1 0.92 0.020 . 2 . . . . . . . . 4977 1 61 . 1 1 9 9 VAL HG21 H 1 0.85 0.020 . 2 . . . . . . . . 4977 1 62 . 1 1 9 9 VAL HG22 H 1 0.85 0.020 . 2 . . . . . . . . 4977 1 63 . 1 1 9 9 VAL HG23 H 1 0.85 0.020 . 2 . . . . . . . . 4977 1 64 . 1 1 9 9 VAL H H 1 7.54 0.020 . 1 . . . . . . . . 4977 1 65 . 1 1 9 9 VAL N N 15 111.71 0.200 . 1 . . . . . . . . 4977 1 66 . 1 1 10 10 CYS H H 1 8.04 0.020 . 1 . . . . . . . . 4977 1 67 . 1 1 10 10 CYS HA H 1 4.86 0.020 . 1 . . . . . . . . 4977 1 68 . 1 1 10 10 CYS HB2 H 1 3.08 0.020 . 1 . . . . . . . . 4977 1 69 . 1 1 10 10 CYS HB3 H 1 2.95 0.020 . 1 . . . . . . . . 4977 1 70 . 1 1 10 10 CYS N N 15 114.58 0.200 . 1 . . . . . . . . 4977 1 71 . 1 1 11 11 ALA H H 1 7.84 0.020 . 1 . . . . . . . . 4977 1 72 . 1 1 11 11 ALA HA H 1 3.73 0.020 . 1 . . . . . . . . 4977 1 73 . 1 1 11 11 ALA HB1 H 1 1.56 0.020 . 1 . . . . . . . . 4977 1 74 . 1 1 11 11 ALA HB2 H 1 1.56 0.020 . 1 . . . . . . . . 4977 1 75 . 1 1 11 11 ALA HB3 H 1 1.56 0.020 . 1 . . . . . . . . 4977 1 76 . 1 1 11 11 ALA N N 15 124.84 0.200 . 1 . . . . . . . . 4977 1 77 . 1 1 12 12 SER H H 1 8.67 0.020 . 1 . . . . . . . . 4977 1 78 . 1 1 12 12 SER HB2 H 1 4.70 0.020 . 2 . . . . . . . . 4977 1 79 . 1 1 12 12 SER HA H 1 4.19 0.020 . 1 . . . . . . . . 4977 1 80 . 1 1 12 12 SER HB3 H 1 3.80 0.020 . 2 . . . . . . . . 4977 1 81 . 1 1 12 12 SER N N 15 111.23 0.200 . 1 . . . . . . . . 4977 1 82 . 1 1 13 13 ALA H H 1 7.91 0.020 . 1 . . . . . . . . 4977 1 83 . 1 1 13 13 ALA HA H 1 4.20 0.020 . 1 . . . . . . . . 4977 1 84 . 1 1 13 13 ALA HB1 H 1 1.27 0.020 . 1 . . . . . . . . 4977 1 85 . 1 1 13 13 ALA HB2 H 1 1.27 0.020 . 1 . . . . . . . . 4977 1 86 . 1 1 13 13 ALA HB3 H 1 1.27 0.020 . 1 . . . . . . . . 4977 1 87 . 1 1 13 13 ALA N N 15 128.19 0.200 . 1 . . . . . . . . 4977 1 88 . 1 1 14 14 ILE H H 1 8.12 0.020 . 1 . . . . . . . . 4977 1 89 . 1 1 14 14 ILE HA H 1 3.49 0.020 . 1 . . . . . . . . 4977 1 90 . 1 1 14 14 ILE HG12 H 1 1.75 0.020 . 2 . . . . . . . . 4977 1 91 . 1 1 14 14 ILE HG13 H 1 1.00 0.020 . 2 . . . . . . . . 4977 1 92 . 1 1 14 14 ILE HD11 H 1 0.62 0.020 . 1 . . . . . . . . 4977 1 93 . 1 1 14 14 ILE HD12 H 1 0.62 0.020 . 1 . . . . . . . . 4977 1 94 . 1 1 14 14 ILE HD13 H 1 0.62 0.020 . 1 . . . . . . . . 4977 1 95 . 1 1 14 14 ILE HB H 1 1.84 0.020 . 1 . . . . . . . . 4977 1 96 . 1 1 14 14 ILE N N 15 115.60 0.200 . 1 . . . . . . . . 4977 1 97 . 1 1 15 15 LEU H H 1 8.58 0.020 . 1 . . . . . . . . 4977 1 98 . 1 1 15 15 LEU HA H 1 4.20 0.020 . 1 . . . . . . . . 4977 1 99 . 1 1 15 15 LEU HB2 H 1 1.89 0.020 . 2 . . . . . . . . 4977 1 100 . 1 1 15 15 LEU HG H 1 1.73 0.020 . 1 . . . . . . . . 4977 1 101 . 1 1 15 15 LEU HB3 H 1 1.37 0.020 . 2 . . . . . . . . 4977 1 102 . 1 1 15 15 LEU HD11 H 1 0.67 0.020 . 2 . . . . . . . . 4977 1 103 . 1 1 15 15 LEU HD12 H 1 0.67 0.020 . 2 . . . . . . . . 4977 1 104 . 1 1 15 15 LEU HD13 H 1 0.67 0.020 . 2 . . . . . . . . 4977 1 105 . 1 1 15 15 LEU HD21 H 1 0.39 0.020 . 2 . . . . . . . . 4977 1 106 . 1 1 15 15 LEU HD22 H 1 0.39 0.020 . 2 . . . . . . . . 4977 1 107 . 1 1 15 15 LEU HD23 H 1 0.39 0.020 . 2 . . . . . . . . 4977 1 108 . 1 1 15 15 LEU N N 15 116.46 0.200 . 1 . . . . . . . . 4977 1 109 . 1 1 16 16 SER H H 1 7.86 0.020 . 1 . . . . . . . . 4977 1 110 . 1 1 16 16 SER HB2 H 1 3.89 0.020 . 2 . . . . . . . . 4977 1 111 . 1 1 16 16 SER HB3 H 1 3.82 0.020 . 2 . . . . . . . . 4977 1 112 . 1 1 16 16 SER HA H 1 4.58 0.020 . 1 . . . . . . . . 4977 1 113 . 1 1 16 16 SER N N 15 111.22 0.200 . 1 . . . . . . . . 4977 1 114 . 1 1 17 17 GLY H H 1 7.93 0.020 . 1 . . . . . . . . 4977 1 115 . 1 1 17 17 GLY HA2 H 1 3.51 0.020 . 2 . . . . . . . . 4977 1 116 . 1 1 17 17 GLY HA3 H 1 3.21 0.020 . 2 . . . . . . . . 4977 1 117 . 1 1 17 17 GLY N N 15 111.56 0.200 . 1 . . . . . . . . 4977 1 118 . 1 1 18 18 ALA H H 1 7.07 0.020 . 1 . . . . . . . . 4977 1 119 . 1 1 18 18 ALA HA H 1 4.00 0.020 . 1 . . . . . . . . 4977 1 120 . 1 1 18 18 ALA HB1 H 1 1.02 0.020 . 1 . . . . . . . . 4977 1 121 . 1 1 18 18 ALA HB2 H 1 1.02 0.020 . 1 . . . . . . . . 4977 1 122 . 1 1 18 18 ALA HB3 H 1 1.02 0.020 . 1 . . . . . . . . 4977 1 123 . 1 1 18 18 ALA N N 15 122.98 0.200 . 1 . . . . . . . . 4977 1 124 . 1 1 19 19 LYS H H 1 8.29 0.020 . 1 . . . . . . . . 4977 1 125 . 1 1 19 19 LYS HA H 1 4.25 0.020 . 1 . . . . . . . . 4977 1 126 . 1 1 19 19 LYS HE2 H 1 2.91 0.020 . 1 . . . . . . . . 4977 1 127 . 1 1 19 19 LYS HE3 H 1 2.91 0.020 . 1 . . . . . . . . 4977 1 128 . 1 1 19 19 LYS HD2 H 1 1.61 0.020 . 1 . . . . . . . . 4977 1 129 . 1 1 19 19 LYS HD3 H 1 1.61 0.020 . 1 . . . . . . . . 4977 1 130 . 1 1 19 19 LYS HG2 H 1 1.42 0.020 . 2 . . . . . . . . 4977 1 131 . 1 1 19 19 LYS HG3 H 1 1.35 0.020 . 2 . . . . . . . . 4977 1 132 . 1 1 19 19 LYS HZ1 H 1 7.42 0.020 . 1 . . . . . . . . 4977 1 133 . 1 1 19 19 LYS HZ2 H 1 7.42 0.020 . 1 . . . . . . . . 4977 1 134 . 1 1 19 19 LYS HZ3 H 1 7.42 0.020 . 1 . . . . . . . . 4977 1 135 . 1 1 19 19 LYS N N 15 122.29 0.200 . 1 . . . . . . . . 4977 1 136 . 1 1 20 20 PRO HA H 1 4.34 0.020 . 1 . . . . . . . . 4977 1 137 . 1 1 20 20 PRO HD2 H 1 3.70 0.020 . 2 . . . . . . . . 4977 1 138 . 1 1 20 20 PRO HG2 H 1 2.16 0.020 . 2 . . . . . . . . 4977 1 139 . 1 1 20 20 PRO HB2 H 1 1.84 0.020 . 1 . . . . . . . . 4977 1 140 . 1 1 20 20 PRO HB3 H 1 1.84 0.020 . 1 . . . . . . . . 4977 1 141 . 1 1 20 20 PRO HD3 H 1 3.86 0.020 . 2 . . . . . . . . 4977 1 142 . 1 1 20 20 PRO HG3 H 1 1.96 0.020 . 2 . . . . . . . . 4977 1 143 . 1 1 21 21 SER H H 1 8.58 0.020 . 1 . . . . . . . . 4977 1 144 . 1 1 21 21 SER HA H 1 4.34 0.020 . 1 . . . . . . . . 4977 1 145 . 1 1 21 21 SER HB2 H 1 4.02 0.020 . 2 . . . . . . . . 4977 1 146 . 1 1 21 21 SER HB3 H 1 4.70 0.020 . 2 . . . . . . . . 4977 1 147 . 1 1 22 22 GLY H H 1 8.98 0.020 . 1 . . . . . . . . 4977 1 148 . 1 1 22 22 GLY HA2 H 1 3.90 0.020 . 2 . . . . . . . . 4977 1 149 . 1 1 22 22 GLY HA3 H 1 3.75 0.020 . 2 . . . . . . . . 4977 1 150 . 1 1 22 22 GLY N N 15 109.13 0.200 . 1 . . . . . . . . 4977 1 151 . 1 1 23 23 GLU H H 1 8.43 0.020 . 1 . . . . . . . . 4977 1 152 . 1 1 23 23 GLU HA H 1 4.07 0.020 . 1 . . . . . . . . 4977 1 153 . 1 1 23 23 GLU HG2 H 1 2.39 0.020 . 2 . . . . . . . . 4977 1 154 . 1 1 23 23 GLU HG3 H 1 2.27 0.020 . 2 . . . . . . . . 4977 1 155 . 1 1 23 23 GLU HB2 H 1 2.03 0.020 . 1 . . . . . . . . 4977 1 156 . 1 1 23 23 GLU HB3 H 1 1.80 0.020 . 1 . . . . . . . . 4977 1 157 . 1 1 23 23 GLU N N 15 122.19 0.200 . 1 . . . . . . . . 4977 1 158 . 1 1 24 24 CYS H H 1 7.85 0.020 . 1 . . . . . . . . 4977 1 159 . 1 1 24 24 CYS HA H 1 4.10 0.020 . 1 . . . . . . . . 4977 1 160 . 1 1 24 24 CYS HB2 H 1 3.17 0.020 . 2 . . . . . . . . 4977 1 161 . 1 1 24 24 CYS HB3 H 1 2.87 0.020 . 2 . . . . . . . . 4977 1 162 . 1 1 24 24 CYS N N 15 117.79 0.200 . 1 . . . . . . . . 4977 1 163 . 1 1 25 25 CYS H H 1 8.64 0.020 . 1 . . . . . . . . 4977 1 164 . 1 1 25 25 CYS HA H 1 4.58 0.020 . 1 . . . . . . . . 4977 1 165 . 1 1 25 25 CYS HB2 H 1 3.09 0.020 . 2 . . . . . . . . 4977 1 166 . 1 1 25 25 CYS HB3 H 1 2.74 0.020 . 2 . . . . . . . . 4977 1 167 . 1 1 25 25 CYS N N 15 115.73 0.200 . 1 . . . . . . . . 4977 1 168 . 1 1 26 26 GLY H H 1 8.66 0.020 . 1 . . . . . . . . 4977 1 169 . 1 1 26 26 GLY HA2 H 1 4.00 0.020 . 2 . . . . . . . . 4977 1 170 . 1 1 26 26 GLY HA3 H 1 3.78 0.020 . 2 . . . . . . . . 4977 1 171 . 1 1 26 26 GLY N N 15 128.01 0.200 . 1 . . . . . . . . 4977 1 172 . 1 1 27 27 ASN H H 1 7.99 0.020 . 1 . . . . . . . . 4977 1 173 . 1 1 27 27 ASN HA H 1 4.46 0.020 . 1 . . . . . . . . 4977 1 174 . 1 1 27 27 ASN HB2 H 1 2.70 0.020 . 2 . . . . . . . . 4977 1 175 . 1 1 27 27 ASN HB3 H 1 2.48 0.020 . 2 . . . . . . . . 4977 1 176 . 1 1 27 27 ASN HD21 H 1 7.36 0.020 . 1 . . . . . . . . 4977 1 177 . 1 1 27 27 ASN HD22 H 1 6.96 0.020 . 1 . . . . . . . . 4977 1 178 . 1 1 27 27 ASN N N 15 123.72 0.200 . 1 . . . . . . . . 4977 1 179 . 1 1 28 28 LEU H H 1 8.70 0.020 . 1 . . . . . . . . 4977 1 180 . 1 1 28 28 LEU HA H 1 3.94 0.020 . 1 . . . . . . . . 4977 1 181 . 1 1 28 28 LEU HB2 H 1 2.05 0.020 . 2 . . . . . . . . 4977 1 182 . 1 1 28 28 LEU HB3 H 1 1.29 0.020 . 2 . . . . . . . . 4977 1 183 . 1 1 28 28 LEU HD11 H 1 0.78 0.020 . 2 . . . . . . . . 4977 1 184 . 1 1 28 28 LEU HD12 H 1 0.78 0.020 . 2 . . . . . . . . 4977 1 185 . 1 1 28 28 LEU HD13 H 1 0.78 0.020 . 2 . . . . . . . . 4977 1 186 . 1 1 28 28 LEU HD21 H 1 0.68 0.020 . 2 . . . . . . . . 4977 1 187 . 1 1 28 28 LEU HD22 H 1 0.68 0.020 . 2 . . . . . . . . 4977 1 188 . 1 1 28 28 LEU HD23 H 1 0.68 0.020 . 2 . . . . . . . . 4977 1 189 . 1 1 28 28 LEU HG H 1 1.98 0.020 . 1 . . . . . . . . 4977 1 190 . 1 1 28 28 LEU N N 15 121.19 0.200 . 1 . . . . . . . . 4977 1 191 . 1 1 29 29 ARG H H 1 8.24 0.020 . 1 . . . . . . . . 4977 1 192 . 1 1 29 29 ARG HE H 1 7.29 0.020 . 1 . . . . . . . . 4977 1 193 . 1 1 29 29 ARG HA H 1 3.76 0.020 . 1 . . . . . . . . 4977 1 194 . 1 1 29 29 ARG HD2 H 1 3.24 0.020 . 2 . . . . . . . . 4977 1 195 . 1 1 29 29 ARG HD3 H 1 3.11 0.020 . 2 . . . . . . . . 4977 1 196 . 1 1 29 29 ARG HB2 H 1 1.94 0.020 . 1 . . . . . . . . 4977 1 197 . 1 1 29 29 ARG HB3 H 1 1.94 0.020 . 1 . . . . . . . . 4977 1 198 . 1 1 29 29 ARG HG2 H 1 1.62 0.020 . 2 . . . . . . . . 4977 1 199 . 1 1 29 29 ARG HG3 H 1 1.52 0.020 . 2 . . . . . . . . 4977 1 200 . 1 1 29 29 ARG N N 15 117.00 0.200 . 1 . . . . . . . . 4977 1 201 . 1 1 30 30 ALA H H 1 7.56 0.020 . 1 . . . . . . . . 4977 1 202 . 1 1 30 30 ALA HA H 1 4.16 0.020 . 1 . . . . . . . . 4977 1 203 . 1 1 30 30 ALA HB1 H 1 1.54 0.020 . 1 . . . . . . . . 4977 1 204 . 1 1 30 30 ALA HB2 H 1 1.54 0.020 . 1 . . . . . . . . 4977 1 205 . 1 1 30 30 ALA HB3 H 1 1.54 0.020 . 1 . . . . . . . . 4977 1 206 . 1 1 30 30 ALA N N 15 119.95 0.200 . 1 . . . . . . . . 4977 1 207 . 1 1 31 31 GLN H H 1 7.46 0.020 . 1 . . . . . . . . 4977 1 208 . 1 1 31 31 GLN HA H 1 4.32 0.020 . 1 . . . . . . . . 4977 1 209 . 1 1 31 31 GLN HG2 H 1 2.74 0.020 . 2 . . . . . . . . 4977 1 210 . 1 1 31 31 GLN HB2 H 1 2.53 0.020 . 2 . . . . . . . . 4977 1 211 . 1 1 31 31 GLN HG3 H 1 2.27 0.020 . 2 . . . . . . . . 4977 1 212 . 1 1 31 31 GLN HB3 H 1 1.76 0.020 . 2 . . . . . . . . 4977 1 213 . 1 1 31 31 GLN HE21 H 1 7.54 0.020 . 1 . . . . . . . . 4977 1 214 . 1 1 31 31 GLN HE22 H 1 6.83 0.020 . 1 . . . . . . . . 4977 1 215 . 1 1 31 31 GLN N N 15 115.45 0.200 . 1 . . . . . . . . 4977 1 216 . 1 1 32 32 GLN H H 1 6.87 0.020 . 1 . . . . . . . . 4977 1 217 . 1 1 32 32 GLN HA H 1 4.72 0.020 . 1 . . . . . . . . 4977 1 218 . 1 1 32 32 GLN HB2 H 1 2.10 0.020 . 2 . . . . . . . . 4977 1 219 . 1 1 32 32 GLN HG2 H 1 1.77 0.020 . 1 . . . . . . . . 4977 1 220 . 1 1 32 32 GLN HG3 H 1 1.77 0.020 . 1 . . . . . . . . 4977 1 221 . 1 1 32 32 GLN HB3 H 1 2.31 0.020 . 2 . . . . . . . . 4977 1 222 . 1 1 32 32 GLN HE22 H 1 7.05 0.020 . 1 . . . . . . . . 4977 1 223 . 1 1 32 32 GLN HE21 H 1 7.67 0.020 . 1 . . . . . . . . 4977 1 224 . 1 1 32 32 GLN N N 15 119.42 0.200 . 1 . . . . . . . . 4977 1 225 . 1 1 33 33 GLY H H 1 8.66 0.020 . 1 . . . . . . . . 4977 1 226 . 1 1 33 33 GLY HA2 H 1 3.86 0.020 . 2 . . . . . . . . 4977 1 227 . 1 1 33 33 GLY HA3 H 1 3.61 0.020 . 2 . . . . . . . . 4977 1 228 . 1 1 33 33 GLY N N 15 127.53 0.200 . 1 . . . . . . . . 4977 1 229 . 1 1 34 34 CYS H H 1 8.05 0.020 . 1 . . . . . . . . 4977 1 230 . 1 1 34 34 CYS HA H 1 4.33 0.020 . 1 . . . . . . . . 4977 1 231 . 1 1 34 34 CYS HB3 H 1 3.00 0.020 . 1 . . . . . . . . 4977 1 232 . 1 1 34 34 CYS HB2 H 1 2.35 0.020 . 1 . . . . . . . . 4977 1 233 . 1 1 34 34 CYS N N 15 117.23 0.200 . 1 . . . . . . . . 4977 1 234 . 1 1 35 35 PHE HE1 H 1 7.15 0.020 . 1 . . . . . . . . 4977 1 235 . 1 1 35 35 PHE HE2 H 1 7.15 0.020 . 1 . . . . . . . . 4977 1 236 . 1 1 35 35 PHE HD1 H 1 6.99 0.020 . 1 . . . . . . . . 4977 1 237 . 1 1 35 35 PHE HD2 H 1 6.99 0.020 . 1 . . . . . . . . 4977 1 238 . 1 1 35 35 PHE H H 1 7.07 0.020 . 1 . . . . . . . . 4977 1 239 . 1 1 35 35 PHE HA H 1 4.37 0.020 . 1 . . . . . . . . 4977 1 240 . 1 1 35 35 PHE HB2 H 1 3.24 0.020 . 2 . . . . . . . . 4977 1 241 . 1 1 35 35 PHE HB3 H 1 3.08 0.020 . 2 . . . . . . . . 4977 1 242 . 1 1 35 35 PHE N N 15 118.07 0.200 . 1 . . . . . . . . 4977 1 243 . 1 1 36 36 CYS H H 1 8.80 0.020 . 1 . . . . . . . . 4977 1 244 . 1 1 36 36 CYS HA H 1 4.66 0.020 . 1 . . . . . . . . 4977 1 245 . 1 1 36 36 CYS HB2 H 1 3.06 0.020 . 2 . . . . . . . . 4977 1 246 . 1 1 36 36 CYS HB3 H 1 2.74 0.020 . 2 . . . . . . . . 4977 1 247 . 1 1 36 36 CYS N N 15 114.66 0.200 . 1 . . . . . . . . 4977 1 248 . 1 1 37 37 GLN H H 1 7.76 0.020 . 1 . . . . . . . . 4977 1 249 . 1 1 37 37 GLN HA H 1 4.04 0.020 . 1 . . . . . . . . 4977 1 250 . 1 1 37 37 GLN HG2 H 1 2.30 0.020 . 2 . . . . . . . . 4977 1 251 . 1 1 37 37 GLN HG3 H 1 2.23 0.020 . 2 . . . . . . . . 4977 1 252 . 1 1 37 37 GLN HB2 H 1 2.02 0.020 . 2 . . . . . . . . 4977 1 253 . 1 1 37 37 GLN HB3 H 1 1.96 0.020 . 2 . . . . . . . . 4977 1 254 . 1 1 37 37 GLN HE21 H 1 6.73 0.020 . 2 . . . . . . . . 4977 1 255 . 1 1 37 37 GLN HE22 H 1 7.39 0.020 . 2 . . . . . . . . 4977 1 256 . 1 1 37 37 GLN N N 15 122.32 0.200 . 1 . . . . . . . . 4977 1 257 . 1 1 38 38 TYR H H 1 7.71 0.020 . 1 . . . . . . . . 4977 1 258 . 1 1 38 38 TYR HB2 H 1 2.95 0.020 . 2 . . . . . . . . 4977 1 259 . 1 1 38 38 TYR HB3 H 1 2.83 0.020 . 2 . . . . . . . . 4977 1 260 . 1 1 38 38 TYR HA H 1 4.62 0.020 . 1 . . . . . . . . 4977 1 261 . 1 1 38 38 TYR N N 15 119.39 0.200 . 1 . . . . . . . . 4977 1 262 . 1 1 38 38 TYR HD1 H 1 6.74 0.020 . 1 . . . . . . . . 4977 1 263 . 1 1 38 38 TYR HD2 H 1 6.74 0.020 . 1 . . . . . . . . 4977 1 264 . 1 1 38 38 TYR HE1 H 1 6.58 0.020 . 1 . . . . . . . . 4977 1 265 . 1 1 38 38 TYR HE2 H 1 6.58 0.020 . 1 . . . . . . . . 4977 1 266 . 1 1 39 39 ALA H H 1 8.33 0.020 . 1 . . . . . . . . 4977 1 267 . 1 1 39 39 ALA HA H 1 4.02 0.020 . 1 . . . . . . . . 4977 1 268 . 1 1 39 39 ALA HB1 H 1 1.47 0.020 . 1 . . . . . . . . 4977 1 269 . 1 1 39 39 ALA HB2 H 1 1.47 0.020 . 1 . . . . . . . . 4977 1 270 . 1 1 39 39 ALA HB3 H 1 1.47 0.020 . 1 . . . . . . . . 4977 1 271 . 1 1 39 39 ALA N N 15 117.28 0.200 . 1 . . . . . . . . 4977 1 272 . 1 1 40 40 LYS H H 1 7.17 0.020 . 1 . . . . . . . . 4977 1 273 . 1 1 40 40 LYS HA H 1 4.29 0.020 . 1 . . . . . . . . 4977 1 274 . 1 1 40 40 LYS HE2 H 1 2.89 0.020 . 1 . . . . . . . . 4977 1 275 . 1 1 40 40 LYS HE3 H 1 2.89 0.020 . 1 . . . . . . . . 4977 1 276 . 1 1 40 40 LYS HB2 H 1 1.96 0.020 . 2 . . . . . . . . 4977 1 277 . 1 1 40 40 LYS HB3 H 1 1.79 0.020 . 2 . . . . . . . . 4977 1 278 . 1 1 40 40 LYS HG2 H 1 1.46 0.020 . 2 . . . . . . . . 4977 1 279 . 1 1 40 40 LYS HG3 H 1 1.54 0.020 . 2 . . . . . . . . 4977 1 280 . 1 1 40 40 LYS HZ1 H 1 7.46 0.020 . 1 . . . . . . . . 4977 1 281 . 1 1 40 40 LYS HZ2 H 1 7.46 0.020 . 1 . . . . . . . . 4977 1 282 . 1 1 40 40 LYS HZ3 H 1 7.46 0.020 . 1 . . . . . . . . 4977 1 283 . 1 1 40 40 LYS N N 15 114.81 0.200 . 1 . . . . . . . . 4977 1 284 . 1 1 41 41 ASP H H 1 7.59 0.020 . 1 . . . . . . . . 4977 1 285 . 1 1 41 41 ASP HA H 1 5.09 0.020 . 1 . . . . . . . . 4977 1 286 . 1 1 41 41 ASP HB2 H 1 3.51 0.020 . 1 . . . . . . . . 4977 1 287 . 1 1 41 41 ASP HB3 H 1 2.88 0.020 . 1 . . . . . . . . 4977 1 288 . 1 1 41 41 ASP N N 15 121.68 0.200 . 1 . . . . . . . . 4977 1 289 . 1 1 42 42 PRO HA H 1 4.27 0.020 . 1 . . . . . . . . 4977 1 290 . 1 1 42 42 PRO HD2 H 1 4.16 0.020 . 2 . . . . . . . . 4977 1 291 . 1 1 42 42 PRO HD3 H 1 3.95 0.020 . 2 . . . . . . . . 4977 1 292 . 1 1 42 42 PRO HB2 H 1 2.35 0.020 . 1 . . . . . . . . 4977 1 293 . 1 1 42 42 PRO HB3 H 1 2.35 0.020 . 1 . . . . . . . . 4977 1 294 . 1 1 42 42 PRO HG2 H 1 2.00 0.020 . 1 . . . . . . . . 4977 1 295 . 1 1 42 42 PRO HG3 H 1 2.00 0.020 . 1 . . . . . . . . 4977 1 296 . 1 1 43 43 THR H H 1 8.13 0.020 . 1 . . . . . . . . 4977 1 297 . 1 1 43 43 THR HA H 1 3.77 0.020 . 1 . . . . . . . . 4977 1 298 . 1 1 43 43 THR HB H 1 3.12 0.020 . 1 . . . . . . . . 4977 1 299 . 1 1 43 43 THR HG21 H 1 0.72 0.020 . 1 . . . . . . . . 4977 1 300 . 1 1 43 43 THR HG22 H 1 0.72 0.020 . 1 . . . . . . . . 4977 1 301 . 1 1 43 43 THR HG23 H 1 0.72 0.020 . 1 . . . . . . . . 4977 1 302 . 1 1 43 43 THR N N 15 115.83 0.200 . 1 . . . . . . . . 4977 1 303 . 1 1 44 44 TYR H H 1 7.53 0.020 . 1 . . . . . . . . 4977 1 304 . 1 1 44 44 TYR HA H 1 4.96 0.020 . 1 . . . . . . . . 4977 1 305 . 1 1 44 44 TYR HB2 H 1 3.41 0.020 . 2 . . . . . . . . 4977 1 306 . 1 1 44 44 TYR HB3 H 1 2.88 0.020 . 2 . . . . . . . . 4977 1 307 . 1 1 44 44 TYR N N 15 117.51 0.200 . 1 . . . . . . . . 4977 1 308 . 1 1 44 44 TYR HD1 H 1 7.05 0.020 . 1 . . . . . . . . 4977 1 309 . 1 1 44 44 TYR HD2 H 1 7.05 0.020 . 1 . . . . . . . . 4977 1 310 . 1 1 44 44 TYR HE1 H 1 6.64 0.020 . 1 . . . . . . . . 4977 1 311 . 1 1 44 44 TYR HE2 H 1 6.64 0.020 . 1 . . . . . . . . 4977 1 312 . 1 1 45 45 GLY H H 1 7.89 0.020 . 1 . . . . . . . . 4977 1 313 . 1 1 45 45 GLY HA2 H 1 3.97 0.020 . 2 . . . . . . . . 4977 1 314 . 1 1 45 45 GLY HA3 H 1 3.78 0.020 . 2 . . . . . . . . 4977 1 315 . 1 1 45 45 GLY N N 15 109.85 0.200 . 1 . . . . . . . . 4977 1 316 . 1 1 46 46 GLN H H 1 8.92 0.020 . 1 . . . . . . . . 4977 1 317 . 1 1 46 46 GLN HA H 1 3.85 0.020 . 1 . . . . . . . . 4977 1 318 . 1 1 46 46 GLN HG2 H 1 1.85 0.020 . 1 . . . . . . . . 4977 1 319 . 1 1 46 46 GLN HG3 H 1 1.85 0.020 . 1 . . . . . . . . 4977 1 320 . 1 1 46 46 GLN HB2 H 1 1.72 0.020 . 2 . . . . . . . . 4977 1 321 . 1 1 46 46 GLN HB3 H 1 1.63 0.020 . 2 . . . . . . . . 4977 1 322 . 1 1 46 46 GLN HE21 H 1 7.09 0.020 . 1 . . . . . . . . 4977 1 323 . 1 1 46 46 GLN HE22 H 1 6.73 0.020 . 1 . . . . . . . . 4977 1 324 . 1 1 46 46 GLN N N 15 117.66 0.200 . 1 . . . . . . . . 4977 1 325 . 1 1 47 47 TYR H H 1 7.33 0.020 . 1 . . . . . . . . 4977 1 326 . 1 1 47 47 TYR HA H 1 3.99 0.020 . 1 . . . . . . . . 4977 1 327 . 1 1 47 47 TYR HB3 H 1 2.99 0.020 . 1 . . . . . . . . 4977 1 328 . 1 1 47 47 TYR HB2 H 1 2.81 0.020 . 1 . . . . . . . . 4977 1 329 . 1 1 47 47 TYR N N 15 115.60 0.200 . 1 . . . . . . . . 4977 1 330 . 1 1 47 47 TYR HD1 H 1 6.91 0.020 . 1 . . . . . . . . 4977 1 331 . 1 1 47 47 TYR HD2 H 1 6.91 0.020 . 1 . . . . . . . . 4977 1 332 . 1 1 47 47 TYR HE1 H 1 6.77 0.020 . 1 . . . . . . . . 4977 1 333 . 1 1 47 47 TYR HE2 H 1 6.77 0.020 . 1 . . . . . . . . 4977 1 334 . 1 1 48 48 ILE H H 1 7.46 0.020 . 1 . . . . . . . . 4977 1 335 . 1 1 48 48 ILE HA H 1 3.60 0.020 . 1 . . . . . . . . 4977 1 336 . 1 1 48 48 ILE HB H 1 1.99 0.020 . 1 . . . . . . . . 4977 1 337 . 1 1 48 48 ILE HG12 H 1 1.65 0.020 . 1 . . . . . . . . 4977 1 338 . 1 1 48 48 ILE HG13 H 1 1.65 0.020 . 1 . . . . . . . . 4977 1 339 . 1 1 48 48 ILE HG21 H 1 0.87 0.020 . 1 . . . . . . . . 4977 1 340 . 1 1 48 48 ILE HG22 H 1 0.87 0.020 . 1 . . . . . . . . 4977 1 341 . 1 1 48 48 ILE HG23 H 1 0.87 0.020 . 1 . . . . . . . . 4977 1 342 . 1 1 48 48 ILE HD11 H 1 0.65 0.020 . 1 . . . . . . . . 4977 1 343 . 1 1 48 48 ILE HD12 H 1 0.65 0.020 . 1 . . . . . . . . 4977 1 344 . 1 1 48 48 ILE HD13 H 1 0.65 0.020 . 1 . . . . . . . . 4977 1 345 . 1 1 48 48 ILE N N 15 115.20 0.200 . 1 . . . . . . . . 4977 1 346 . 1 1 49 49 ARG H H 1 7.82 0.020 . 1 . . . . . . . . 4977 1 347 . 1 1 49 49 ARG HA H 1 4.21 0.020 . 1 . . . . . . . . 4977 1 348 . 1 1 49 49 ARG HD2 H 1 3.12 0.020 . 2 . . . . . . . . 4977 1 349 . 1 1 49 49 ARG HD3 H 1 3.02 0.020 . 2 . . . . . . . . 4977 1 350 . 1 1 49 49 ARG HB2 H 1 1.84 0.020 . 1 . . . . . . . . 4977 1 351 . 1 1 49 49 ARG HB3 H 1 1.84 0.020 . 1 . . . . . . . . 4977 1 352 . 1 1 49 49 ARG HG2 H 1 1.65 0.020 . 2 . . . . . . . . 4977 1 353 . 1 1 49 49 ARG HG3 H 1 1.48 0.020 . 2 . . . . . . . . 4977 1 354 . 1 1 49 49 ARG HE H 1 7.18 0.020 . 1 . . . . . . . . 4977 1 355 . 1 1 49 49 ARG N N 15 114.12 0.200 . 1 . . . . . . . . 4977 1 356 . 1 1 50 50 SER H H 1 6.89 0.020 . 1 . . . . . . . . 4977 1 357 . 1 1 50 50 SER HA H 1 4.73 0.020 . 1 . . . . . . . . 4977 1 358 . 1 1 50 50 SER HB2 H 1 4.22 0.020 . 1 . . . . . . . . 4977 1 359 . 1 1 50 50 SER HB3 H 1 3.98 0.020 . 1 . . . . . . . . 4977 1 360 . 1 1 50 50 SER N N 15 115.29 0.200 . 1 . . . . . . . . 4977 1 361 . 1 1 51 51 PRO HA H 1 4.44 0.020 . 1 . . . . . . . . 4977 1 362 . 1 1 51 51 PRO HD2 H 1 3.88 0.020 . 2 . . . . . . . . 4977 1 363 . 1 1 51 51 PRO HD3 H 1 3.84 0.020 . 2 . . . . . . . . 4977 1 364 . 1 1 51 51 PRO HB2 H 1 2.19 0.020 . 1 . . . . . . . . 4977 1 365 . 1 1 51 51 PRO HB3 H 1 2.19 0.020 . 1 . . . . . . . . 4977 1 366 . 1 1 51 51 PRO HG2 H 1 1.40 0.020 . 2 . . . . . . . . 4977 1 367 . 1 1 51 51 PRO HG3 H 1 1.35 0.020 . 2 . . . . . . . . 4977 1 368 . 1 1 52 52 HIS HE1 H 1 8.60 0.020 . 1 . . . . . . . . 4977 1 369 . 1 1 52 52 HIS HD2 H 1 7.06 0.020 . 1 . . . . . . . . 4977 1 370 . 1 1 52 52 HIS H H 1 7.89 0.020 . 1 . . . . . . . . 4977 1 371 . 1 1 52 52 HIS HA H 1 4.97 0.020 . 1 . . . . . . . . 4977 1 372 . 1 1 52 52 HIS HB2 H 1 3.31 0.020 . 2 . . . . . . . . 4977 1 373 . 1 1 52 52 HIS HB3 H 1 3.27 0.020 . 2 . . . . . . . . 4977 1 374 . 1 1 52 52 HIS N N 15 112.88 0.200 . 1 . . . . . . . . 4977 1 375 . 1 1 53 53 ALA H H 1 7.84 0.020 . 1 . . . . . . . . 4977 1 376 . 1 1 53 53 ALA HA H 1 3.90 0.020 . 1 . . . . . . . . 4977 1 377 . 1 1 53 53 ALA HB1 H 1 1.55 0.020 . 1 . . . . . . . . 4977 1 378 . 1 1 53 53 ALA HB2 H 1 1.55 0.020 . 1 . . . . . . . . 4977 1 379 . 1 1 53 53 ALA HB3 H 1 1.55 0.020 . 1 . . . . . . . . 4977 1 380 . 1 1 53 53 ALA N N 15 127.07 0.200 . 1 . . . . . . . . 4977 1 381 . 1 1 54 54 ARG H H 1 8.39 0.020 . 1 . . . . . . . . 4977 1 382 . 1 1 54 54 ARG HE H 1 7.24 0.020 . 1 . . . . . . . . 4977 1 383 . 1 1 54 54 ARG HA H 1 3.69 0.020 . 1 . . . . . . . . 4977 1 384 . 1 1 54 54 ARG HD2 H 1 3.16 0.020 . 1 . . . . . . . . 4977 1 385 . 1 1 54 54 ARG HD3 H 1 3.16 0.020 . 1 . . . . . . . . 4977 1 386 . 1 1 54 54 ARG HB2 H 1 1.81 0.020 . 1 . . . . . . . . 4977 1 387 . 1 1 54 54 ARG HB3 H 1 1.81 0.020 . 1 . . . . . . . . 4977 1 388 . 1 1 54 54 ARG HG2 H 1 1.67 0.020 . 2 . . . . . . . . 4977 1 389 . 1 1 54 54 ARG HG3 H 1 1.45 0.020 . 2 . . . . . . . . 4977 1 390 . 1 1 54 54 ARG N N 15 117.25 0.200 . 1 . . . . . . . . 4977 1 391 . 1 1 55 55 ASP H H 1 8.03 0.020 . 1 . . . . . . . . 4977 1 392 . 1 1 55 55 ASP HA H 1 4.35 0.020 . 1 . . . . . . . . 4977 1 393 . 1 1 55 55 ASP HB2 H 1 2.84 0.020 . 1 . . . . . . . . 4977 1 394 . 1 1 55 55 ASP HB3 H 1 2.65 0.020 . 1 . . . . . . . . 4977 1 395 . 1 1 55 55 ASP N N 15 117.56 0.200 . 1 . . . . . . . . 4977 1 396 . 1 1 56 56 THR H H 1 7.70 0.020 . 1 . . . . . . . . 4977 1 397 . 1 1 56 56 THR HB H 1 4.24 0.020 . 1 . . . . . . . . 4977 1 398 . 1 1 56 56 THR HA H 1 3.64 0.020 . 1 . . . . . . . . 4977 1 399 . 1 1 56 56 THR HG21 H 1 0.92 0.020 . 1 . . . . . . . . 4977 1 400 . 1 1 56 56 THR HG22 H 1 0.92 0.020 . 1 . . . . . . . . 4977 1 401 . 1 1 56 56 THR HG23 H 1 0.92 0.020 . 1 . . . . . . . . 4977 1 402 . 1 1 56 56 THR N N 15 117.86 0.200 . 1 . . . . . . . . 4977 1 403 . 1 1 57 57 LEU H H 1 7.26 0.020 . 1 . . . . . . . . 4977 1 404 . 1 1 57 57 LEU HA H 1 3.60 0.020 . 1 . . . . . . . . 4977 1 405 . 1 1 57 57 LEU HB3 H 1 1.82 0.020 . 1 . . . . . . . . 4977 1 406 . 1 1 57 57 LEU HG H 1 1.62 0.020 . 1 . . . . . . . . 4977 1 407 . 1 1 57 57 LEU HB2 H 1 1.38 0.020 . 1 . . . . . . . . 4977 1 408 . 1 1 57 57 LEU HD11 H 1 0.65 0.020 . 2 . . . . . . . . 4977 1 409 . 1 1 57 57 LEU HD12 H 1 0.65 0.020 . 2 . . . . . . . . 4977 1 410 . 1 1 57 57 LEU HD13 H 1 0.65 0.020 . 2 . . . . . . . . 4977 1 411 . 1 1 57 57 LEU HD21 H 1 0.54 0.020 . 2 . . . . . . . . 4977 1 412 . 1 1 57 57 LEU HD22 H 1 0.54 0.020 . 2 . . . . . . . . 4977 1 413 . 1 1 57 57 LEU HD23 H 1 0.54 0.020 . 2 . . . . . . . . 4977 1 414 . 1 1 57 57 LEU N N 15 119.77 0.200 . 1 . . . . . . . . 4977 1 415 . 1 1 58 58 THR H H 1 8.52 0.020 . 1 . . . . . . . . 4977 1 416 . 1 1 58 58 THR HB H 1 4.22 0.020 . 1 . . . . . . . . 4977 1 417 . 1 1 58 58 THR HA H 1 4.04 0.020 . 1 . . . . . . . . 4977 1 418 . 1 1 58 58 THR HG21 H 1 1.21 0.020 . 1 . . . . . . . . 4977 1 419 . 1 1 58 58 THR HG22 H 1 1.21 0.020 . 1 . . . . . . . . 4977 1 420 . 1 1 58 58 THR HG23 H 1 1.21 0.020 . 1 . . . . . . . . 4977 1 421 . 1 1 58 58 THR N N 15 115.14 0.200 . 1 . . . . . . . . 4977 1 422 . 1 1 59 59 SER H H 1 8.55 0.020 . 1 . . . . . . . . 4977 1 423 . 1 1 59 59 SER HA H 1 4.22 0.020 . 1 . . . . . . . . 4977 1 424 . 1 1 59 59 SER HB3 H 1 4.04 0.020 . 1 . . . . . . . . 4977 1 425 . 1 1 59 59 SER HB2 H 1 3.83 0.020 . 1 . . . . . . . . 4977 1 426 . 1 1 59 59 SER N N 15 121.47 0.200 . 1 . . . . . . . . 4977 1 427 . 1 1 60 60 CYS H H 1 7.43 0.020 . 1 . . . . . . . . 4977 1 428 . 1 1 60 60 CYS HA H 1 4.84 0.020 . 1 . . . . . . . . 4977 1 429 . 1 1 60 60 CYS HB2 H 1 3.19 0.020 . 1 . . . . . . . . 4977 1 430 . 1 1 60 60 CYS HB3 H 1 2.69 0.020 . 1 . . . . . . . . 4977 1 431 . 1 1 60 60 CYS N N 15 116.77 0.200 . 1 . . . . . . . . 4977 1 432 . 1 1 61 61 GLY H H 1 8.13 0.020 . 1 . . . . . . . . 4977 1 433 . 1 1 61 61 GLY HA2 H 1 4.00 0.020 . 2 . . . . . . . . 4977 1 434 . 1 1 61 61 GLY HA3 H 1 3.81 0.020 . 2 . . . . . . . . 4977 1 435 . 1 1 61 61 GLY N N 15 110.06 0.200 . 1 . . . . . . . . 4977 1 436 . 1 1 62 62 LEU H H 1 7.96 0.020 . 1 . . . . . . . . 4977 1 437 . 1 1 62 62 LEU HA H 1 4.54 0.020 . 1 . . . . . . . . 4977 1 438 . 1 1 62 62 LEU HB2 H 1 1.55 0.020 . 1 . . . . . . . . 4977 1 439 . 1 1 62 62 LEU HB3 H 1 1.55 0.020 . 1 . . . . . . . . 4977 1 440 . 1 1 62 62 LEU HG H 1 1.40 0.020 . 1 . . . . . . . . 4977 1 441 . 1 1 62 62 LEU HD11 H 1 0.81 0.020 . 2 . . . . . . . . 4977 1 442 . 1 1 62 62 LEU HD12 H 1 0.81 0.020 . 2 . . . . . . . . 4977 1 443 . 1 1 62 62 LEU HD13 H 1 0.81 0.020 . 2 . . . . . . . . 4977 1 444 . 1 1 62 62 LEU HD21 H 1 0.77 0.020 . 2 . . . . . . . . 4977 1 445 . 1 1 62 62 LEU HD22 H 1 0.77 0.020 . 2 . . . . . . . . 4977 1 446 . 1 1 62 62 LEU HD23 H 1 0.77 0.020 . 2 . . . . . . . . 4977 1 447 . 1 1 62 62 LEU N N 15 120.56 0.200 . 1 . . . . . . . . 4977 1 448 . 1 1 63 63 ALA H H 1 8.24 0.020 . 1 . . . . . . . . 4977 1 449 . 1 1 63 63 ALA HA H 1 4.22 0.020 . 1 . . . . . . . . 4977 1 450 . 1 1 63 63 ALA HB1 H 1 1.23 0.020 . 1 . . . . . . . . 4977 1 451 . 1 1 63 63 ALA HB2 H 1 1.23 0.020 . 1 . . . . . . . . 4977 1 452 . 1 1 63 63 ALA HB3 H 1 1.23 0.020 . 1 . . . . . . . . 4977 1 453 . 1 1 63 63 ALA N N 15 123.23 0.200 . 1 . . . . . . . . 4977 1 454 . 1 1 64 64 VAL H H 1 8.27 0.020 . 1 . . . . . . . . 4977 1 455 . 1 1 64 64 VAL HA H 1 4.01 0.020 . 1 . . . . . . . . 4977 1 456 . 1 1 64 64 VAL HB H 1 1.92 0.020 . 1 . . . . . . . . 4977 1 457 . 1 1 64 64 VAL HG11 H 1 0.92 0.020 . 2 . . . . . . . . 4977 1 458 . 1 1 64 64 VAL HG12 H 1 0.92 0.020 . 2 . . . . . . . . 4977 1 459 . 1 1 64 64 VAL HG13 H 1 0.92 0.020 . 2 . . . . . . . . 4977 1 460 . 1 1 64 64 VAL HG21 H 1 0.87 0.020 . 2 . . . . . . . . 4977 1 461 . 1 1 64 64 VAL HG22 H 1 0.87 0.020 . 2 . . . . . . . . 4977 1 462 . 1 1 64 64 VAL HG23 H 1 0.87 0.020 . 2 . . . . . . . . 4977 1 463 . 1 1 64 64 VAL N N 15 121.60 0.200 . 1 . . . . . . . . 4977 1 464 . 1 1 65 65 PRO HA H 1 4.43 0.020 . 1 . . . . . . . . 4977 1 465 . 1 1 65 65 PRO HD2 H 1 3.54 0.020 . 2 . . . . . . . . 4977 1 466 . 1 1 65 65 PRO HB2 H 1 2.32 0.020 . 1 . . . . . . . . 4977 1 467 . 1 1 65 65 PRO HB3 H 1 2.32 0.020 . 1 . . . . . . . . 4977 1 468 . 1 1 65 65 PRO HG2 H 1 2.05 0.020 . 2 . . . . . . . . 4977 1 469 . 1 1 65 65 PRO HG3 H 1 1.91 0.020 . 2 . . . . . . . . 4977 1 470 . 1 1 65 65 PRO HD3 H 1 3.85 0.020 . 2 . . . . . . . . 4977 1 471 . 1 1 66 66 HIS H H 1 8.54 0.020 . 1 . . . . . . . . 4977 1 472 . 1 1 66 66 HIS HB2 H 1 3.17 0.020 . 2 . . . . . . . . 4977 1 473 . 1 1 66 66 HIS HB3 H 1 3.07 0.020 . 2 . . . . . . . . 4977 1 474 . 1 1 66 66 HIS HA H 1 4.62 0.020 . 1 . . . . . . . . 4977 1 475 . 1 1 66 66 HIS N N 15 118.37 0.200 . 1 . . . . . . . . 4977 1 476 . 1 1 66 66 HIS HE1 H 1 8.48 0.020 . 1 . . . . . . . . 4977 1 477 . 1 1 66 66 HIS HD2 H 1 7.22 0.020 . 1 . . . . . . . . 4977 1 478 . 1 1 67 67 CYS H H 1 8.19 0.020 . 1 . . . . . . . . 4977 1 479 . 1 1 67 67 CYS HA H 1 4.61 0.020 . 1 . . . . . . . . 4977 1 480 . 1 1 67 67 CYS HB2 H 1 3.21 0.020 . 2 . . . . . . . . 4977 1 481 . 1 1 67 67 CYS HB3 H 1 2.52 0.020 . 2 . . . . . . . . 4977 1 482 . 1 1 67 67 CYS N N 15 126.85 0.200 . 1 . . . . . . . . 4977 1 stop_ save_