data_1065 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 1065 _Entry.Title ; Solution Conformation of Thymosin beta4: A Nuclear Magnetic Resonance and Simulated Annealing Study ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-03-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _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 Jutta Zarbock . . . 1065 2 Hartmut Oschkinat . . . 1065 3 Ewald Hannappel . . . 1065 4 Hubert Kalbacher . . . 1065 5 Wolfgang Voelter . . . 1065 6 Tadeusz Holak . A. . 1065 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 1065 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 242 1065 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 4 . . 2010-06-14 . revision BMRB 'Complete natural source information' 1065 3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1065 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1065 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 1065 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 1065 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Zarbock, Jutta, Oschkinat, Hartmut, Hannappel, Ewald, Kalbacher, Hubert, Voelter, Wolfgang, Holak, Tadeusz A., "Solution Conformation of Thymosin beta4: A Nuclear Magnetic Resonance and Simulated Annealing Study," Biochemistry 29, 7814-7821 (1990). ; _Citation.Title ; Solution Conformation of Thymosin beta4: A Nuclear Magnetic Resonance and Simulated Annealing Study ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 29 _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 7814 _Citation.Page_last 7821 _Citation.Year 1990 _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 Jutta Zarbock . . . 1065 1 2 Hartmut Oschkinat . . . 1065 1 3 Ewald Hannappel . . . 1065 1 4 Hubert Kalbacher . . . 1065 1 5 Wolfgang Voelter . . . 1065 1 6 Tadeusz Holak . A. . 1065 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_thymosin_beta-4 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_thymosin_beta-4 _Assembly.Entry_ID 1065 _Assembly.ID 1 _Assembly.Name 'thymosin beta-4' _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 . _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'thymosin beta-4' 1 $thymosin_beta-4 . . . . . . . . . 1065 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'thymosin beta-4' system 1065 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_thymosin_beta-4 _Entity.Sf_category entity _Entity.Sf_framecode thymosin_beta-4 _Entity.Entry_ID 1065 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'thymosin beta-4' _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 ; XDKPDMAEIEKFDKSKLKKT ETQEKNPLPSKETIEQEKQA GES ; _Entity.Polymer_seq_one_letter_code ; XDKPDMAEIEKFDKSKLKKT ETQEKNPLPSKETIEQEKQA GES ; _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 43 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 4PL7 . "Structure Of Komagataella Pastoris Actin-thymosin Beta4 Hybrid" . . . . . 97.67 440 100.00 100.00 4.04e-17 . . . . 1065 1 2 no PDB 4PL8 . "Structure Of Rabbit Skeletal Muscle Actin In Complex With A Hybrid Peptide Comprising Thymosin Beta4 And The Lysine-rich Region" . . . . . 97.67 73 100.00 100.00 6.86e-18 . . . . 1065 1 3 no DBJ BAB27097 . "unnamed protein product [Mus musculus]" . . . . . 97.67 44 100.00 100.00 2.15e-18 . . . . 1065 1 4 no DBJ BAE36832 . "unnamed protein product [Mus musculus]" . . . . . 97.67 44 100.00 100.00 2.15e-18 . . . . 1065 1 5 no DBJ BAE40890 . "unnamed protein product [Mus musculus]" . . . . . 97.67 44 100.00 100.00 2.15e-18 . . . . 1065 1 6 no DBJ BAE41328 . "unnamed protein product [Mus musculus]" . . . . . 97.67 44 100.00 100.00 2.15e-18 . . . . 1065 1 7 no DBJ BAG34690 . "unnamed protein product [Homo sapiens]" . . . . . 97.67 44 100.00 100.00 2.15e-18 . . . . 1065 1 8 no EMBL CAA26323 . "unnamed protein product [Homo sapiens]" . . . . . 86.05 37 100.00 100.00 4.31e-14 . . . . 1065 1 9 no EMBL CAA34187 . "unnamed protein product [Mus musculus]" . . . . . 97.67 50 100.00 100.00 2.28e-18 . . . . 1065 1 10 no EMBL CAA34188 . "unnamed protein product [Mus musculus]" . . . . . 97.67 44 100.00 100.00 2.15e-18 . . . . 1065 1 11 no EMBL CAC43317 . "thymosin beta-4 [Homo sapiens]" . . . . . 97.67 44 100.00 100.00 2.15e-18 . . . . 1065 1 12 no EMBL CAH92061 . "hypothetical protein [Pongo abelii]" . . . . . 81.40 37 100.00 100.00 1.72e-13 . . . . 1065 1 13 no GB AAA36745 . "thymosin beta-4 [Homo sapiens]" . . . . . 97.67 44 100.00 100.00 2.15e-18 . . . . 1065 1 14 no GB AAA42062 . "thymosin beta-4 protein [Rattus norvegicus]" . . . . . 97.67 44 100.00 100.00 2.15e-18 . . . . 1065 1 15 no GB AAA42245 . "thymosin beta-4 peptide [Rattus norvegicus]" . . . . . 97.67 44 97.62 97.62 8.92e-18 . . . . 1065 1 16 no GB AAA42246 . "thymosin beta-4 precursor, partial [Rattus norvegicus]" . . . . . 97.67 56 100.00 100.00 2.07e-18 . . . . 1065 1 17 no GB AAC52490 . "thymosin B4 [Mus musculus]" . . . . . 97.67 44 100.00 100.00 2.15e-18 . . . . 1065 1 18 no REF NP_001001315 . "thymosin, beta 4 [Gallus gallus]" . . . . . 97.67 45 100.00 100.00 2.65e-18 . . . . 1065 1 19 no REF NP_001037883 . "thymosin beta-4 [Xenopus (Silurana) tropicalis]" . . . . . 86.05 42 97.30 100.00 2.99e-14 . . . . 1065 1 20 no REF NP_001038020 . "thymosin beta-4 [Sus scrofa]" . . . . . 97.67 44 100.00 100.00 2.15e-18 . . . . 1065 1 21 no REF NP_001106702 . "thymosin beta-4 [Bos taurus]" . . . . . 97.67 44 100.00 100.00 2.15e-18 . . . . 1065 1 22 no REF NP_001126333 . "thymosin beta-4 [Pongo abelii]" . . . . . 97.67 44 100.00 100.00 2.15e-18 . . . . 1065 1 23 no SP P20065 . "RecName: Full=Thymosin beta-4; Short=T beta 4; Contains: RecName: Full=Hematopoietic system regulatory peptide; AltName: Full=S" . . . . . 97.67 50 100.00 100.00 2.28e-18 . . . . 1065 1 24 no SP P34032 . "RecName: Full=Thymosin beta-4; Short=T beta 4; Contains: RecName: Full=Hematopoietic system regulatory peptide; AltName: Full=S" . . . . . 97.67 44 100.00 100.00 2.29e-18 . . . . 1065 1 25 no SP P62326 . "RecName: Full=Thymosin beta-4; Short=T beta-4; Contains: RecName: Full=Hematopoietic system regulatory peptide; AltName: Full=S" . . . . . 97.67 44 100.00 100.00 2.15e-18 . . . . 1065 1 26 no SP P62327 . "RecName: Full=Thymosin beta-4; Short=T beta-4; Contains: RecName: Full=Hematopoietic system regulatory peptide; AltName: Full=S" . . . . . 97.67 44 100.00 100.00 2.15e-18 . . . . 1065 1 27 no SP P62328 . "RecName: Full=Thymosin beta-4; Short=T beta-4; AltName: Full=Fx; Contains: RecName: Full=Hematopoietic system regulatory peptid" . . . . . 97.67 44 100.00 100.00 2.15e-18 . . . . 1065 1 28 no TPG DAA12549 . "TPA: thymosin, beta 4 [Bos taurus]" . . . . . 97.67 44 100.00 100.00 2.15e-18 . . . . 1065 1 29 no TPG DAA22684 . "TPA: thymosin, beta 4-like [Bos taurus]" . . . . . 97.67 44 97.62 100.00 9.41e-18 . . . . 1065 1 30 no TPG DAA24551 . "TPA: thymosin, beta 4-like [Bos taurus]" . . . . . 97.67 44 97.62 100.00 9.41e-18 . . . . 1065 1 31 no TPG DAA33518 . "TPA: thymosin beta-4 [Bos taurus]" . . . . . 97.67 44 97.62 100.00 6.96e-18 . . . . 1065 1 32 no TPG DAA33801 . "TPA: thymosin, beta 4-like [Bos taurus]" . . . . . 97.67 44 100.00 100.00 2.15e-18 . . . . 1065 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'thymosin beta-4' common 1065 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 . X . 1065 1 2 . ASP . 1065 1 3 . LYS . 1065 1 4 . PRO . 1065 1 5 . ASP . 1065 1 6 . MET . 1065 1 7 . ALA . 1065 1 8 . GLU . 1065 1 9 . ILE . 1065 1 10 . GLU . 1065 1 11 . LYS . 1065 1 12 . PHE . 1065 1 13 . ASP . 1065 1 14 . LYS . 1065 1 15 . SER . 1065 1 16 . LYS . 1065 1 17 . LEU . 1065 1 18 . LYS . 1065 1 19 . LYS . 1065 1 20 . THR . 1065 1 21 . GLU . 1065 1 22 . THR . 1065 1 23 . GLN . 1065 1 24 . GLU . 1065 1 25 . LYS . 1065 1 26 . ASN . 1065 1 27 . PRO . 1065 1 28 . LEU . 1065 1 29 . PRO . 1065 1 30 . SER . 1065 1 31 . LYS . 1065 1 32 . GLU . 1065 1 33 . THR . 1065 1 34 . ILE . 1065 1 35 . GLU . 1065 1 36 . GLN . 1065 1 37 . GLU . 1065 1 38 . LYS . 1065 1 39 . GLN . 1065 1 40 . ALA . 1065 1 41 . GLY . 1065 1 42 . GLU . 1065 1 43 . SER . 1065 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 . X 1 1 1065 1 . ASP 2 2 1065 1 . LYS 3 3 1065 1 . PRO 4 4 1065 1 . ASP 5 5 1065 1 . MET 6 6 1065 1 . ALA 7 7 1065 1 . GLU 8 8 1065 1 . ILE 9 9 1065 1 . GLU 10 10 1065 1 . LYS 11 11 1065 1 . PHE 12 12 1065 1 . ASP 13 13 1065 1 . LYS 14 14 1065 1 . SER 15 15 1065 1 . LYS 16 16 1065 1 . LEU 17 17 1065 1 . LYS 18 18 1065 1 . LYS 19 19 1065 1 . THR 20 20 1065 1 . GLU 21 21 1065 1 . THR 22 22 1065 1 . GLN 23 23 1065 1 . GLU 24 24 1065 1 . LYS 25 25 1065 1 . ASN 26 26 1065 1 . PRO 27 27 1065 1 . LEU 28 28 1065 1 . PRO 29 29 1065 1 . SER 30 30 1065 1 . LYS 31 31 1065 1 . GLU 32 32 1065 1 . THR 33 33 1065 1 . ILE 34 34 1065 1 . GLU 35 35 1065 1 . GLN 36 36 1065 1 . GLU 37 37 1065 1 . LYS 38 38 1065 1 . GLN 39 39 1065 1 . ALA 40 40 1065 1 . GLY 41 41 1065 1 . GLU 42 42 1065 1 . SER 43 43 1065 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 1065 _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 $thymosin_beta-4 . 9909 organism . 'Bos primigenius' cow . . Eukaryota Metazoa Bos primigenius generic . . . thymus . . . . . . . . . . . . . . . . 1065 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 1065 _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 $thymosin_beta-4 . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1065 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 1065 _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 1065 _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 5 . na 1065 1 temperature 298 . K 1065 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 1065 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 1065 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 unknown unknown . 0 'spectrometer information not available' . . 1065 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 1065 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 1065 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 1065 _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 . DSS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 1065 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 1065 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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_one . 1065 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 2 2 ASP H H 1 8.33 . . 1 . . . . . . . . 1065 1 2 . 1 1 2 2 ASP HA H 1 4.61 . . 1 . . . . . . . . 1065 1 3 . 1 1 2 2 ASP HB2 H 1 2.6 . . 2 . . . . . . . . 1065 1 4 . 1 1 2 2 ASP HB3 H 1 2.74 . . 2 . . . . . . . . 1065 1 5 . 1 1 3 3 LYS H H 1 7.89 . . 1 . . . . . . . . 1065 1 6 . 1 1 3 3 LYS HA H 1 4.42 . . 1 . . . . . . . . 1065 1 7 . 1 1 3 3 LYS HB2 H 1 2.3 . . 2 . . . . . . . . 1065 1 8 . 1 1 3 3 LYS HB3 H 1 2.37 . . 2 . . . . . . . . 1065 1 9 . 1 1 3 3 LYS HG2 H 1 1.83 . . 1 . . . . . . . . 1065 1 10 . 1 1 3 3 LYS HG3 H 1 1.83 . . 1 . . . . . . . . 1065 1 11 . 1 1 4 4 PRO HA H 1 4.35 . . 1 . . . . . . . . 1065 1 12 . 1 1 4 4 PRO HB2 H 1 2.2 . . 1 . . . . . . . . 1065 1 13 . 1 1 4 4 PRO HB3 H 1 2.2 . . 1 . . . . . . . . 1065 1 14 . 1 1 4 4 PRO HG2 H 1 1.86 . . 1 . . . . . . . . 1065 1 15 . 1 1 4 4 PRO HG3 H 1 1.86 . . 1 . . . . . . . . 1065 1 16 . 1 1 5 5 ASP H H 1 8.03 . . 1 . . . . . . . . 1065 1 17 . 1 1 5 5 ASP HA H 1 4.58 . . 1 . . . . . . . . 1065 1 18 . 1 1 5 5 ASP HB2 H 1 2.69 . . 2 . . . . . . . . 1065 1 19 . 1 1 5 5 ASP HB3 H 1 2.78 . . 2 . . . . . . . . 1065 1 20 . 1 1 6 6 MET H H 1 8.07 . . 1 . . . . . . . . 1065 1 21 . 1 1 6 6 MET HA H 1 4.3 . . 1 . . . . . . . . 1065 1 22 . 1 1 6 6 MET HB2 H 1 2.04 . . 2 . . . . . . . . 1065 1 23 . 1 1 6 6 MET HB3 H 1 2.12 . . 2 . . . . . . . . 1065 1 24 . 1 1 6 6 MET HG2 H 1 2.56 . . 2 . . . . . . . . 1065 1 25 . 1 1 6 6 MET HG3 H 1 2.86 . . 2 . . . . . . . . 1065 1 26 . 1 1 7 7 ALA H H 1 8.03 . . 1 . . . . . . . . 1065 1 27 . 1 1 7 7 ALA HA H 1 4.16 . . 1 . . . . . . . . 1065 1 28 . 1 1 7 7 ALA HB1 H 1 1.45 . . 1 . . . . . . . . 1065 1 29 . 1 1 7 7 ALA HB2 H 1 1.45 . . 1 . . . . . . . . 1065 1 30 . 1 1 7 7 ALA HB3 H 1 1.45 . . 1 . . . . . . . . 1065 1 31 . 1 1 8 8 GLU H H 1 7.73 . . 1 . . . . . . . . 1065 1 32 . 1 1 8 8 GLU HA H 1 4.13 . . 1 . . . . . . . . 1065 1 33 . 1 1 8 8 GLU HB2 H 1 1.96 . . 2 . . . . . . . . 1065 1 34 . 1 1 8 8 GLU HB3 H 1 2.11 . . 2 . . . . . . . . 1065 1 35 . 1 1 8 8 GLU HG2 H 1 2.34 . . 1 . . . . . . . . 1065 1 36 . 1 1 8 8 GLU HG3 H 1 2.34 . . 1 . . . . . . . . 1065 1 37 . 1 1 9 9 ILE H H 1 7.65 . . 1 . . . . . . . . 1065 1 38 . 1 1 9 9 ILE HA H 1 3.78 . . 1 . . . . . . . . 1065 1 39 . 1 1 9 9 ILE HB H 1 1.65 . . 1 . . . . . . . . 1065 1 40 . 1 1 9 9 ILE HG12 H 1 1.17 . . 1 . . . . . . . . 1065 1 41 . 1 1 9 9 ILE HG13 H 1 1.17 . . 1 . . . . . . . . 1065 1 42 . 1 1 9 9 ILE HG21 H 1 .95 . . 1 . . . . . . . . 1065 1 43 . 1 1 9 9 ILE HG22 H 1 .95 . . 1 . . . . . . . . 1065 1 44 . 1 1 9 9 ILE HG23 H 1 .95 . . 1 . . . . . . . . 1065 1 45 . 1 1 9 9 ILE HD11 H 1 .82 . . 1 . . . . . . . . 1065 1 46 . 1 1 9 9 ILE HD12 H 1 .82 . . 1 . . . . . . . . 1065 1 47 . 1 1 9 9 ILE HD13 H 1 .82 . . 1 . . . . . . . . 1065 1 48 . 1 1 10 10 GLU H H 1 8.1 . . 1 . . . . . . . . 1065 1 49 . 1 1 10 10 GLU HA H 1 4.11 . . 1 . . . . . . . . 1065 1 50 . 1 1 10 10 GLU HB2 H 1 1.9 . . 2 . . . . . . . . 1065 1 51 . 1 1 10 10 GLU HB3 H 1 2.1 . . 2 . . . . . . . . 1065 1 52 . 1 1 10 10 GLU HG2 H 1 2.36 . . 1 . . . . . . . . 1065 1 53 . 1 1 10 10 GLU HG3 H 1 2.36 . . 1 . . . . . . . . 1065 1 54 . 1 1 11 11 LYS H H 1 7.67 . . 1 . . . . . . . . 1065 1 55 . 1 1 11 11 LYS HA H 1 3.96 . . 1 . . . . . . . . 1065 1 56 . 1 1 11 11 LYS HB2 H 1 1.85 . . 1 . . . . . . . . 1065 1 57 . 1 1 11 11 LYS HB3 H 1 1.85 . . 1 . . . . . . . . 1065 1 58 . 1 1 11 11 LYS HG2 H 1 1.65 . . 1 . . . . . . . . 1065 1 59 . 1 1 11 11 LYS HG3 H 1 1.65 . . 1 . . . . . . . . 1065 1 60 . 1 1 12 12 PHE H H 1 8.15 . . 1 . . . . . . . . 1065 1 61 . 1 1 12 12 PHE HA H 1 4.27 . . 1 . . . . . . . . 1065 1 62 . 1 1 12 12 PHE HB2 H 1 3.25 . . 1 . . . . . . . . 1065 1 63 . 1 1 12 12 PHE HB3 H 1 3.25 . . 1 . . . . . . . . 1065 1 64 . 1 1 12 12 PHE HD1 H 1 7.24 . . 1 . . . . . . . . 1065 1 65 . 1 1 12 12 PHE HD2 H 1 7.24 . . 1 . . . . . . . . 1065 1 66 . 1 1 13 13 ASP H H 1 8.62 . . 1 . . . . . . . . 1065 1 67 . 1 1 13 13 ASP HA H 1 4.35 . . 1 . . . . . . . . 1065 1 68 . 1 1 13 13 ASP HB2 H 1 2.74 . . 2 . . . . . . . . 1065 1 69 . 1 1 13 13 ASP HB3 H 1 2.82 . . 2 . . . . . . . . 1065 1 70 . 1 1 14 14 LYS H H 1 8.39 . . 1 . . . . . . . . 1065 1 71 . 1 1 14 14 LYS HA H 1 4.17 . . 1 . . . . . . . . 1065 1 72 . 1 1 14 14 LYS HB2 H 1 1.9 . . 1 . . . . . . . . 1065 1 73 . 1 1 14 14 LYS HB3 H 1 1.9 . . 1 . . . . . . . . 1065 1 74 . 1 1 14 14 LYS HG2 H 1 1.39 . . 1 . . . . . . . . 1065 1 75 . 1 1 14 14 LYS HG3 H 1 1.39 . . 1 . . . . . . . . 1065 1 76 . 1 1 14 14 LYS HD2 H 1 1.5 . . 1 . . . . . . . . 1065 1 77 . 1 1 14 14 LYS HD3 H 1 1.5 . . 1 . . . . . . . . 1065 1 78 . 1 1 15 15 SER H H 1 8.14 . . 1 . . . . . . . . 1065 1 79 . 1 1 15 15 SER HA H 1 4.1 . . 1 . . . . . . . . 1065 1 80 . 1 1 15 15 SER HB2 H 1 3.97 . . 1 . . . . . . . . 1065 1 81 . 1 1 15 15 SER HB3 H 1 3.97 . . 1 . . . . . . . . 1065 1 82 . 1 1 16 16 LYS H H 1 7.57 . . 1 . . . . . . . . 1065 1 83 . 1 1 16 16 LYS HA H 1 4 . . 1 . . . . . . . . 1065 1 84 . 1 1 16 16 LYS HB2 H 1 1.8 . . 1 . . . . . . . . 1065 1 85 . 1 1 16 16 LYS HB3 H 1 1.8 . . 1 . . . . . . . . 1065 1 86 . 1 1 16 16 LYS HG2 H 1 1.37 . . 1 . . . . . . . . 1065 1 87 . 1 1 16 16 LYS HG3 H 1 1.37 . . 1 . . . . . . . . 1065 1 88 . 1 1 16 16 LYS HD2 H 1 1.6 . . 1 . . . . . . . . 1065 1 89 . 1 1 16 16 LYS HD3 H 1 1.6 . . 1 . . . . . . . . 1065 1 90 . 1 1 17 17 LEU H H 1 7.68 . . 1 . . . . . . . . 1065 1 91 . 1 1 17 17 LEU HA H 1 4.11 . . 1 . . . . . . . . 1065 1 92 . 1 1 17 17 LEU HB2 H 1 1.64 . . 1 . . . . . . . . 1065 1 93 . 1 1 17 17 LEU HB3 H 1 1.64 . . 1 . . . . . . . . 1065 1 94 . 1 1 17 17 LEU HG H 1 1.35 . . 1 . . . . . . . . 1065 1 95 . 1 1 17 17 LEU HD11 H 1 .9 . . 1 . . . . . . . . 1065 1 96 . 1 1 17 17 LEU HD12 H 1 .9 . . 1 . . . . . . . . 1065 1 97 . 1 1 17 17 LEU HD13 H 1 .9 . . 1 . . . . . . . . 1065 1 98 . 1 1 17 17 LEU HD21 H 1 .9 . . 1 . . . . . . . . 1065 1 99 . 1 1 17 17 LEU HD22 H 1 .9 . . 1 . . . . . . . . 1065 1 100 . 1 1 17 17 LEU HD23 H 1 .9 . . 1 . . . . . . . . 1065 1 101 . 1 1 18 18 LYS H H 1 7.9 . . 1 . . . . . . . . 1065 1 102 . 1 1 18 18 LYS HA H 1 4.12 . . 1 . . . . . . . . 1065 1 103 . 1 1 19 19 LYS H H 1 7.88 . . 1 . . . . . . . . 1065 1 104 . 1 1 19 19 LYS HA H 1 4.64 . . 1 . . . . . . . . 1065 1 105 . 1 1 20 20 THR H H 1 7.88 . . 1 . . . . . . . . 1065 1 106 . 1 1 20 20 THR HA H 1 4.07 . . 1 . . . . . . . . 1065 1 107 . 1 1 20 20 THR HB H 1 4.34 . . 1 . . . . . . . . 1065 1 108 . 1 1 20 20 THR HG21 H 1 1.24 . . 1 . . . . . . . . 1065 1 109 . 1 1 20 20 THR HG22 H 1 1.24 . . 1 . . . . . . . . 1065 1 110 . 1 1 20 20 THR HG23 H 1 1.24 . . 1 . . . . . . . . 1065 1 111 . 1 1 21 21 GLU H H 1 8.25 . . 1 . . . . . . . . 1065 1 112 . 1 1 21 21 GLU HA H 1 4.14 . . 1 . . . . . . . . 1065 1 113 . 1 1 21 21 GLU HB2 H 1 2.15 . . 1 . . . . . . . . 1065 1 114 . 1 1 21 21 GLU HB3 H 1 2.15 . . 1 . . . . . . . . 1065 1 115 . 1 1 21 21 GLU HG2 H 1 2.4 . . 1 . . . . . . . . 1065 1 116 . 1 1 21 21 GLU HG3 H 1 2.4 . . 1 . . . . . . . . 1065 1 117 . 1 1 22 22 THR H H 1 7.83 . . 1 . . . . . . . . 1065 1 118 . 1 1 22 22 THR HA H 1 4.17 . . 1 . . . . . . . . 1065 1 119 . 1 1 22 22 THR HB H 1 4.31 . . 1 . . . . . . . . 1065 1 120 . 1 1 22 22 THR HG21 H 1 1.24 . . 1 . . . . . . . . 1065 1 121 . 1 1 22 22 THR HG22 H 1 1.24 . . 1 . . . . . . . . 1065 1 122 . 1 1 22 22 THR HG23 H 1 1.24 . . 1 . . . . . . . . 1065 1 123 . 1 1 23 23 GLN H H 1 7.94 . . 1 . . . . . . . . 1065 1 124 . 1 1 23 23 GLN HA H 1 4.23 . . 1 . . . . . . . . 1065 1 125 . 1 1 23 23 GLN HB2 H 1 2.15 . . 1 . . . . . . . . 1065 1 126 . 1 1 23 23 GLN HB3 H 1 2.15 . . 1 . . . . . . . . 1065 1 127 . 1 1 23 23 GLN HG2 H 1 2.4 . . 1 . . . . . . . . 1065 1 128 . 1 1 23 23 GLN HG3 H 1 2.4 . . 1 . . . . . . . . 1065 1 129 . 1 1 23 23 GLN HE21 H 1 6.52 . . 2 . . . . . . . . 1065 1 130 . 1 1 23 23 GLN HE22 H 1 7.3 . . 2 . . . . . . . . 1065 1 131 . 1 1 24 24 GLU H H 1 8.2 . . 1 . . . . . . . . 1065 1 132 . 1 1 24 24 GLU HA H 1 4.2 . . 1 . . . . . . . . 1065 1 133 . 1 1 24 24 GLU HB2 H 1 2.01 . . 2 . . . . . . . . 1065 1 134 . 1 1 24 24 GLU HB3 H 1 2.07 . . 2 . . . . . . . . 1065 1 135 . 1 1 24 24 GLU HG2 H 1 2.3 . . 1 . . . . . . . . 1065 1 136 . 1 1 24 24 GLU HG3 H 1 2.3 . . 1 . . . . . . . . 1065 1 137 . 1 1 25 25 LYS H H 1 7.9 . . 1 . . . . . . . . 1065 1 138 . 1 1 25 25 LYS HA H 1 4.31 . . 1 . . . . . . . . 1065 1 139 . 1 1 25 25 LYS HB2 H 1 1.75 . . 2 . . . . . . . . 1065 1 140 . 1 1 25 25 LYS HB3 H 1 1.83 . . 2 . . . . . . . . 1065 1 141 . 1 1 25 25 LYS HG2 H 1 1.47 . . 1 . . . . . . . . 1065 1 142 . 1 1 25 25 LYS HG3 H 1 1.47 . . 1 . . . . . . . . 1065 1 143 . 1 1 26 26 ASN H H 1 7.94 . . 1 . . . . . . . . 1065 1 144 . 1 1 26 26 ASN HA H 1 4.94 . . 1 . . . . . . . . 1065 1 145 . 1 1 26 26 ASN HB2 H 1 2.7 . . 2 . . . . . . . . 1065 1 146 . 1 1 26 26 ASN HB3 H 1 2.82 . . 2 . . . . . . . . 1065 1 147 . 1 1 26 26 ASN HD21 H 1 6.37 . . 2 . . . . . . . . 1065 1 148 . 1 1 26 26 ASN HD22 H 1 7.32 . . 2 . . . . . . . . 1065 1 149 . 1 1 27 27 PRO HA H 1 4.45 . . 1 . . . . . . . . 1065 1 150 . 1 1 27 27 PRO HD2 H 1 3.71 . . 1 . . . . . . . . 1065 1 151 . 1 1 27 27 PRO HD3 H 1 3.71 . . 1 . . . . . . . . 1065 1 152 . 1 1 28 28 LEU H H 1 7.67 . . 1 . . . . . . . . 1065 1 153 . 1 1 28 28 LEU HA H 1 4.56 . . 1 . . . . . . . . 1065 1 154 . 1 1 28 28 LEU HB2 H 1 1.64 . . 2 . . . . . . . . 1065 1 155 . 1 1 28 28 LEU HB3 H 1 1.69 . . 2 . . . . . . . . 1065 1 156 . 1 1 28 28 LEU HG H 1 1.37 . . 1 . . . . . . . . 1065 1 157 . 1 1 28 28 LEU HD11 H 1 .84 . . 2 . . . . . . . . 1065 1 158 . 1 1 28 28 LEU HD12 H 1 .84 . . 2 . . . . . . . . 1065 1 159 . 1 1 28 28 LEU HD13 H 1 .84 . . 2 . . . . . . . . 1065 1 160 . 1 1 28 28 LEU HD21 H 1 .89 . . 2 . . . . . . . . 1065 1 161 . 1 1 28 28 LEU HD22 H 1 .89 . . 2 . . . . . . . . 1065 1 162 . 1 1 28 28 LEU HD23 H 1 .89 . . 2 . . . . . . . . 1065 1 163 . 1 1 29 29 PRO HA H 1 4.41 . . 1 . . . . . . . . 1065 1 164 . 1 1 29 29 PRO HB2 H 1 1.9 . . 2 . . . . . . . . 1065 1 165 . 1 1 29 29 PRO HB3 H 1 2.18 . . 2 . . . . . . . . 1065 1 166 . 1 1 30 30 SER H H 1 7.98 . . 1 . . . . . . . . 1065 1 167 . 1 1 30 30 SER HA H 1 4.5 . . 1 . . . . . . . . 1065 1 168 . 1 1 31 31 LYS H H 1 8.39 . . 1 . . . . . . . . 1065 1 169 . 1 1 31 31 LYS HA H 1 3.97 . . 1 . . . . . . . . 1065 1 170 . 1 1 31 31 LYS HB2 H 1 1.86 . . 2 . . . . . . . . 1065 1 171 . 1 1 31 31 LYS HB3 H 1 1.8 . . 2 . . . . . . . . 1065 1 172 . 1 1 31 31 LYS HG2 H 1 1.41 . . 1 . . . . . . . . 1065 1 173 . 1 1 31 31 LYS HG3 H 1 1.41 . . 1 . . . . . . . . 1065 1 174 . 1 1 32 32 GLU H H 1 8.65 . . 1 . . . . . . . . 1065 1 175 . 1 1 32 32 GLU HA H 1 4.06 . . 1 . . . . . . . . 1065 1 176 . 1 1 32 32 GLU HB2 H 1 1.96 . . 2 . . . . . . . . 1065 1 177 . 1 1 32 32 GLU HB3 H 1 2.04 . . 2 . . . . . . . . 1065 1 178 . 1 1 32 32 GLU HG2 H 1 2.28 . . 2 . . . . . . . . 1065 1 179 . 1 1 32 32 GLU HG3 H 1 2.43 . . 2 . . . . . . . . 1065 1 180 . 1 1 33 33 THR H H 1 7.92 . . 1 . . . . . . . . 1065 1 181 . 1 1 33 33 THR HA H 1 4 . . 1 . . . . . . . . 1065 1 182 . 1 1 33 33 THR HB H 1 4.31 . . 1 . . . . . . . . 1065 1 183 . 1 1 33 33 THR HG21 H 1 1.24 . . 1 . . . . . . . . 1065 1 184 . 1 1 33 33 THR HG22 H 1 1.24 . . 1 . . . . . . . . 1065 1 185 . 1 1 33 33 THR HG23 H 1 1.24 . . 1 . . . . . . . . 1065 1 186 . 1 1 34 34 ILE H H 1 7.8 . . 1 . . . . . . . . 1065 1 187 . 1 1 34 34 ILE HA H 1 3.71 . . 1 . . . . . . . . 1065 1 188 . 1 1 34 34 ILE HB H 1 1.91 . . 1 . . . . . . . . 1065 1 189 . 1 1 34 34 ILE HG12 H 1 1.1 . . 2 . . . . . . . . 1065 1 190 . 1 1 34 34 ILE HG13 H 1 1.6 . . 2 . . . . . . . . 1065 1 191 . 1 1 34 34 ILE HG21 H 1 .87 . . 1 . . . . . . . . 1065 1 192 . 1 1 34 34 ILE HG22 H 1 .87 . . 1 . . . . . . . . 1065 1 193 . 1 1 34 34 ILE HG23 H 1 .87 . . 1 . . . . . . . . 1065 1 194 . 1 1 34 34 ILE HD11 H 1 .83 . . 1 . . . . . . . . 1065 1 195 . 1 1 34 34 ILE HD12 H 1 .83 . . 1 . . . . . . . . 1065 1 196 . 1 1 34 34 ILE HD13 H 1 .83 . . 1 . . . . . . . . 1065 1 197 . 1 1 35 35 GLU H H 1 8.26 . . 1 . . . . . . . . 1065 1 198 . 1 1 35 35 GLU HA H 1 3.96 . . 1 . . . . . . . . 1065 1 199 . 1 1 35 35 GLU HB2 H 1 2.02 . . 2 . . . . . . . . 1065 1 200 . 1 1 35 35 GLU HB3 H 1 2.08 . . 2 . . . . . . . . 1065 1 201 . 1 1 35 35 GLU HG2 H 1 2.28 . . 2 . . . . . . . . 1065 1 202 . 1 1 35 35 GLU HG3 H 1 2.45 . . 2 . . . . . . . . 1065 1 203 . 1 1 36 36 GLN H H 1 7.93 . . 1 . . . . . . . . 1065 1 204 . 1 1 36 36 GLN HA H 1 4.05 . . 1 . . . . . . . . 1065 1 205 . 1 1 36 36 GLN HB2 H 1 2.18 . . 2 . . . . . . . . 1065 1 206 . 1 1 36 36 GLN HB3 H 1 2.22 . . 2 . . . . . . . . 1065 1 207 . 1 1 36 36 GLN HG2 H 1 2.18 . . 2 . . . . . . . . 1065 1 208 . 1 1 36 36 GLN HG3 H 1 2.48 . . 2 . . . . . . . . 1065 1 209 . 1 1 36 36 GLN HE21 H 1 7.3 . . 2 . . . . . . . . 1065 1 210 . 1 1 36 36 GLN HE22 H 1 6.52 . . 2 . . . . . . . . 1065 1 211 . 1 1 37 37 GLU H H 1 8.13 . . 1 . . . . . . . . 1065 1 212 . 1 1 37 37 GLU HA H 1 4.08 . . 1 . . . . . . . . 1065 1 213 . 1 1 37 37 GLU HB2 H 1 2.14 . . 1 . . . . . . . . 1065 1 214 . 1 1 37 37 GLU HB3 H 1 2.14 . . 1 . . . . . . . . 1065 1 215 . 1 1 37 37 GLU HG2 H 1 2.34 . . 2 . . . . . . . . 1065 1 216 . 1 1 37 37 GLU HG3 H 1 2.39 . . 2 . . . . . . . . 1065 1 217 . 1 1 38 38 LYS H H 1 8.29 . . 1 . . . . . . . . 1065 1 218 . 1 1 38 38 LYS HA H 1 4.11 . . 1 . . . . . . . . 1065 1 219 . 1 1 38 38 LYS HB2 H 1 1.9 . . 1 . . . . . . . . 1065 1 220 . 1 1 38 38 LYS HB3 H 1 1.9 . . 1 . . . . . . . . 1065 1 221 . 1 1 38 38 LYS HG2 H 1 1.5 . . 1 . . . . . . . . 1065 1 222 . 1 1 38 38 LYS HG3 H 1 1.5 . . 1 . . . . . . . . 1065 1 223 . 1 1 39 39 GLN H H 1 8 . . 1 . . . . . . . . 1065 1 224 . 1 1 39 39 GLN HA H 1 4.16 . . 1 . . . . . . . . 1065 1 225 . 1 1 39 39 GLN HB2 H 1 2.15 . . 2 . . . . . . . . 1065 1 226 . 1 1 39 39 GLN HB3 H 1 2.11 . . 2 . . . . . . . . 1065 1 227 . 1 1 39 39 GLN HG2 H 1 2.48 . . 2 . . . . . . . . 1065 1 228 . 1 1 39 39 GLN HG3 H 1 2.39 . . 2 . . . . . . . . 1065 1 229 . 1 1 39 39 GLN HE21 H 1 6.46 . . 2 . . . . . . . . 1065 1 230 . 1 1 39 39 GLN HE22 H 1 7.02 . . 2 . . . . . . . . 1065 1 231 . 1 1 40 40 ALA H H 1 7.96 . . 1 . . . . . . . . 1065 1 232 . 1 1 40 40 ALA HA H 1 4.22 . . 1 . . . . . . . . 1065 1 233 . 1 1 40 40 ALA HB1 H 1 1.46 . . 1 . . . . . . . . 1065 1 234 . 1 1 40 40 ALA HB2 H 1 1.46 . . 1 . . . . . . . . 1065 1 235 . 1 1 40 40 ALA HB3 H 1 1.46 . . 1 . . . . . . . . 1065 1 236 . 1 1 41 41 GLY H H 1 7.96 . . 1 . . . . . . . . 1065 1 237 . 1 1 41 41 GLY HA2 H 1 3.96 . . 1 . . . . . . . . 1065 1 238 . 1 1 41 41 GLY HA3 H 1 3.96 . . 1 . . . . . . . . 1065 1 239 . 1 1 42 42 GLU H H 1 7.81 . . 1 . . . . . . . . 1065 1 240 . 1 1 42 42 GLU HA H 1 4.3 . . 1 . . . . . . . . 1065 1 241 . 1 1 43 43 SER H H 1 7.8 . . 1 . . . . . . . . 1065 1 242 . 1 1 43 43 SER HA H 1 4.28 . . 1 . . . . . . . . 1065 1 stop_ save_