data_3 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 3 _Entry.Title ; Secondary Structure of Acyl Carrier Protein as Derived from Two-Dimensional 1H NMR Spectroscopy ; _Entry.Type . _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-12 _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 Tadeusz Holak . A. . 3 2 J. Prestegard . H. . 3 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 3 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 439 3 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 5 . . 2010-06-09 . revision BMRB 'Update natural source information' 3 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 3 3 . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 3 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 3 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 3 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 3 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Holak, Tadeusz A., Prestegard, J.H., "Secondary Structure of Acyl Carrier Protein as Derived from Two-Dimensional 1H NMR Spectroscopy," Biochemistry 25, 5766-5774 (1986). ; _Citation.Title ; Secondary Structure of Acyl Carrier Protein as Derived from Two-Dimensional 1H NMR Spectroscopy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 25 _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 5766 _Citation.Page_last 5774 _Citation.Year 1986 _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 Tadeusz Holak . A. . 3 1 2 J. Prestegard . H. . 3 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_acyl_carrier_protein _Assembly.Sf_category assembly _Assembly.Sf_framecode system_acyl_carrier_protein _Assembly.Entry_ID 3 _Assembly.ID 1 _Assembly.Name 'acyl carrier 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 . _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 'acyl carrier protein' 1 $acyl_carrier_protein . . . . . . . . . 3 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1ACP . 'Acyl Carrier Protein (Nmr, 2 Structures)' . . . . 3 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'acyl carrier protein' system 3 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_acyl_carrier_protein _Entity.Sf_category entity _Entity.Sf_framecode acyl_carrier_protein _Entity.Entry_ID 3 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'acyl carrier 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 ; STIEERVKKIIGEQLGVKQE EVTNNASFVEDLGADXLDTV ELVMALEEEFDTEIPDEEAE KITTVQAAIDYINGHQA ; _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 S_Ppt _Entity.Nonpolymer_comp_label $chem_comp_S_Ppt _Entity.Number_of_monomers 77 _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 2015-11-25 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 BMRB 2454 . "acyl carrier protein" . . . . . 100.00 77 100.00 100.00 5.04e-44 . . . . 3 1 2 no PDB 1ACP . "Refinement Of The Nmr Structures For Acyl Carrier Protein With Scalar Coupling Data" . . . . . 100.00 77 98.70 98.70 3.19e-44 . . . . 3 1 3 no PDB 1L0H . "Crystal Structure Of Butyryl-Acp From E.Coli" . . . . . 100.00 78 98.70 98.70 2.88e-44 . . . . 3 1 4 no PDB 1L0I . "Crystal Structure Of Butyryl-Acp I62m Mutant" . . . . . 100.00 78 97.40 98.70 7.19e-44 . . . . 3 1 5 no PDB 1T8K . "Crystal Structure Of Apo Acyl Carrier Protein From E. Coli" . . . . . 100.00 77 98.70 98.70 3.19e-44 . . . . 3 1 6 no PDB 2FAC . "Crystal Structure Of E. Coli Hexanoyl-acp" . . . . . 100.00 77 98.70 98.70 3.19e-44 . . . . 3 1 7 no PDB 2FAD . "Crystal Structure Of E. Coli Heptanoyl-Acp" . . . . . 100.00 77 98.70 98.70 3.19e-44 . . . . 3 1 8 no PDB 2FAE . "Crystal Structure Of E. Coli Decanoyl-Acp" . . . . . 100.00 77 98.70 98.70 3.19e-44 . . . . 3 1 9 no PDB 2FHS . "Structure Of Acyl Carrier Protein Bound To Fabi, The Enoyl Reductase From Escherichia Coli" . . . . . 100.00 78 98.70 98.70 2.88e-44 . . . . 3 1 10 no PDB 2K92 . "Structural Modification Of Acyl Carrier Protein By Butyryl Group" . . . . . 100.00 77 97.40 98.70 8.05e-44 . . . . 3 1 11 no PDB 2K93 . "Structural Modification Of Acyl Carrier Protein By Butyryl Group" . . . . . 100.00 77 97.40 98.70 8.05e-44 . . . . 3 1 12 no PDB 2K94 . "Structural Modification Of Acyl Carrier Protein By Butyryl Group" . . . . . 100.00 77 97.40 98.70 8.05e-44 . . . . 3 1 13 no PDB 3EJB . "Crystal Structure Of P450bioi In Complex With Tetradecanoic Acid Ligated Acyl Carrier Protein" . . . . . 100.00 97 98.70 98.70 1.38e-44 . . . . 3 1 14 no PDB 3EJD . "Crystal Structure Of P450bioi In Complex With Hexadec-9z- Enoic Acid Ligated Acyl Carrier Protein" . . . . . 100.00 97 98.70 98.70 1.38e-44 . . . . 3 1 15 no PDB 3EJE . "Crystal Structure Of P450bioi In Complex With Octadec-9z- Enoic Acid Ligated Acyl Carrier Protein" . . . . . 100.00 97 98.70 98.70 1.38e-44 . . . . 3 1 16 no PDB 3NY7 . "Stas Domain Of Ychm Bound To Acp" . . . . . 100.00 78 98.70 98.70 2.88e-44 . . . . 3 1 17 no PDB 4ETW . "Structure Of The Enzyme-Acp Substrate Gatekeeper Complex Required For Biotin Synthesis" . . . . . 100.00 77 98.70 98.70 3.19e-44 . . . . 3 1 18 no PDB 4IHF . "Chasing Acyl Carrier Protein Through A Catalytic Cycle Of Lipid A Production" . . . . . 100.00 80 98.70 98.70 2.45e-44 . . . . 3 1 19 no PDB 4IHG . "Chasing Acyl Carrier Protein Through A Catalytic Cycle Of Lipid A Production" . . . . . 100.00 80 98.70 98.70 2.45e-44 . . . . 3 1 20 no PDB 4IHH . "Chasing Acyl Carrier Protein Through A Catalytic Cycle Of Lipid A Production" . . . . . 100.00 80 98.70 98.70 2.45e-44 . . . . 3 1 21 no PDB 4KEH . "Crosslinked Crystal Structure Of Type Ii Fatty Synthase Dehydratase, Faba, And Acyl Carrier Protein, Acpp" . . . . . 100.00 77 98.70 98.70 3.19e-44 . . . . 3 1 22 no DBJ BAA35902 . "acyl carrier protein [Escherichia coli str. K12 substr. W3110]" . . . . . 100.00 78 98.70 98.70 2.88e-44 . . . . 3 1 23 no DBJ BAB34895 . "acyl carrier protein [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 78 98.70 98.70 2.88e-44 . . . . 3 1 24 no DBJ BAG76682 . "acyl carrier protein [Escherichia coli SE11]" . . . . . 100.00 78 98.70 98.70 2.88e-44 . . . . 3 1 25 no DBJ BAH62795 . "acyl carrier protein [Klebsiella pneumoniae subsp. pneumoniae NTUH-K2044]" . . . . . 100.00 78 98.70 98.70 2.88e-44 . . . . 3 1 26 no DBJ BAI24728 . "acyl carrier protein [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 78 98.70 98.70 2.88e-44 . . . . 3 1 27 no EMBL CAD08320 . "acyl carrier protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 100.00 78 98.70 98.70 2.88e-44 . . . . 3 1 28 no EMBL CAP75586 . "acyl carrier protein [Escherichia coli LF82]" . . . . . 100.00 78 98.70 98.70 2.88e-44 . . . . 3 1 29 no EMBL CAQ31615 . "apo-[acyl carrier protein] [Escherichia coli BL21(DE3)]" . . . . . 100.00 78 98.70 98.70 2.88e-44 . . . . 3 1 30 no EMBL CAQ89348 . "acyl carrier protein (ACP) [Escherichia fergusonii ATCC 35469]" . . . . . 100.00 78 98.70 98.70 2.88e-44 . . . . 3 1 31 no EMBL CAQ97993 . "acyl carrier protein (ACP) [Escherichia coli IAI1]" . . . . . 100.00 78 98.70 98.70 2.88e-44 . . . . 3 1 32 no GB AAA23740 . "acyl carrier protein [Escherichia coli]" . . . . . 100.00 78 98.70 98.70 2.88e-44 . . . . 3 1 33 no GB AAC24154 . "acyl carrier protein [synthetic construct]" . . . . . 100.00 78 98.70 98.70 2.88e-44 . . . . 3 1 34 no GB AAC74178 . "acyl carrier protein (ACP) [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 78 98.70 98.70 2.88e-44 . . . . 3 1 35 no GB AAG55840 . "acyl carrier protein [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 78 98.70 98.70 2.88e-44 . . . . 3 1 36 no GB AAL20125 . "acyl carrier protein [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" . . . . . 100.00 78 98.70 98.70 2.88e-44 . . . . 3 1 37 no PIR AE0642 . "acyl carrier protein [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" . . . . . 100.00 78 98.70 98.70 2.88e-44 . . . . 3 1 38 no REF NP_309499 . "acyl carrier protein [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 78 98.70 98.70 2.88e-44 . . . . 3 1 39 no REF NP_415612 . "acyl carrier protein (ACP) [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 78 98.70 98.70 2.88e-44 . . . . 3 1 40 no REF NP_455689 . "acyl carrier protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 100.00 78 98.70 98.70 2.88e-44 . . . . 3 1 41 no REF NP_460166 . "acyl carrier protein [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" . . . . . 100.00 78 98.70 98.70 2.88e-44 . . . . 3 1 42 no REF NP_707010 . "acyl carrier protein [Shigella flexneri 2a str. 301]" . . . . . 100.00 78 98.70 98.70 2.88e-44 . . . . 3 1 43 no SP A6T7F4 . "RecName: Full=Acyl carrier protein; Short=ACP" . . . . . 100.00 78 98.70 98.70 2.88e-44 . . . . 3 1 44 no SP A7MFR6 . "RecName: Full=Acyl carrier protein; Short=ACP" . . . . . 100.00 78 98.70 98.70 2.88e-44 . . . . 3 1 45 no SP A7ZKJ7 . "RecName: Full=Acyl carrier protein; Short=ACP" . . . . . 100.00 78 98.70 98.70 2.88e-44 . . . . 3 1 46 no SP A7ZZ51 . "RecName: Full=Acyl carrier protein; Short=ACP" . . . . . 100.00 78 98.70 98.70 2.88e-44 . . . . 3 1 47 no SP A9N5L0 . "RecName: Full=Acyl carrier protein; Short=ACP" . . . . . 100.00 78 98.70 98.70 2.88e-44 . . . . 3 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'acyl carrier protein' common 3 1 'major isostereomer' variant 3 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 . SER . 3 1 2 . THR . 3 1 3 . ILE . 3 1 4 . GLU . 3 1 5 . GLU . 3 1 6 . ARG . 3 1 7 . VAL . 3 1 8 . LYS . 3 1 9 . LYS . 3 1 10 . ILE . 3 1 11 . ILE . 3 1 12 . GLY . 3 1 13 . GLU . 3 1 14 . GLN . 3 1 15 . LEU . 3 1 16 . GLY . 3 1 17 . VAL . 3 1 18 . LYS . 3 1 19 . GLN . 3 1 20 . GLU . 3 1 21 . GLU . 3 1 22 . VAL . 3 1 23 . THR . 3 1 24 . ASN . 3 1 25 . ASN . 3 1 26 . ALA . 3 1 27 . SER . 3 1 28 . PHE . 3 1 29 . VAL . 3 1 30 . GLU . 3 1 31 . ASP . 3 1 32 . LEU . 3 1 33 . GLY . 3 1 34 . ALA . 3 1 35 . ASP . 3 1 36 . S_Ppt . 3 1 37 . LEU . 3 1 38 . ASP . 3 1 39 . THR . 3 1 40 . VAL . 3 1 41 . GLU . 3 1 42 . LEU . 3 1 43 . VAL . 3 1 44 . MET . 3 1 45 . ALA . 3 1 46 . LEU . 3 1 47 . GLU . 3 1 48 . GLU . 3 1 49 . GLU . 3 1 50 . PHE . 3 1 51 . ASP . 3 1 52 . THR . 3 1 53 . GLU . 3 1 54 . ILE . 3 1 55 . PRO . 3 1 56 . ASP . 3 1 57 . GLU . 3 1 58 . GLU . 3 1 59 . ALA . 3 1 60 . GLU . 3 1 61 . LYS . 3 1 62 . ILE . 3 1 63 . THR . 3 1 64 . THR . 3 1 65 . VAL . 3 1 66 . GLN . 3 1 67 . ALA . 3 1 68 . ALA . 3 1 69 . ILE . 3 1 70 . ASP . 3 1 71 . TYR . 3 1 72 . ILE . 3 1 73 . ASN . 3 1 74 . GLY . 3 1 75 . HIS . 3 1 76 . GLN . 3 1 77 . ALA . 3 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 . SER 1 1 3 1 . THR 2 2 3 1 . ILE 3 3 3 1 . GLU 4 4 3 1 . GLU 5 5 3 1 . ARG 6 6 3 1 . VAL 7 7 3 1 . LYS 8 8 3 1 . LYS 9 9 3 1 . ILE 10 10 3 1 . ILE 11 11 3 1 . GLY 12 12 3 1 . GLU 13 13 3 1 . GLN 14 14 3 1 . LEU 15 15 3 1 . GLY 16 16 3 1 . VAL 17 17 3 1 . LYS 18 18 3 1 . GLN 19 19 3 1 . GLU 20 20 3 1 . GLU 21 21 3 1 . VAL 22 22 3 1 . THR 23 23 3 1 . ASN 24 24 3 1 . ASN 25 25 3 1 . ALA 26 26 3 1 . SER 27 27 3 1 . PHE 28 28 3 1 . VAL 29 29 3 1 . GLU 30 30 3 1 . ASP 31 31 3 1 . LEU 32 32 3 1 . GLY 33 33 3 1 . ALA 34 34 3 1 . ASP 35 35 3 1 . S_Ppt 36 36 3 1 . LEU 37 37 3 1 . ASP 38 38 3 1 . THR 39 39 3 1 . VAL 40 40 3 1 . GLU 41 41 3 1 . LEU 42 42 3 1 . VAL 43 43 3 1 . MET 44 44 3 1 . ALA 45 45 3 1 . LEU 46 46 3 1 . GLU 47 47 3 1 . GLU 48 48 3 1 . GLU 49 49 3 1 . PHE 50 50 3 1 . ASP 51 51 3 1 . THR 52 52 3 1 . GLU 53 53 3 1 . ILE 54 54 3 1 . PRO 55 55 3 1 . ASP 56 56 3 1 . GLU 57 57 3 1 . GLU 58 58 3 1 . ALA 59 59 3 1 . GLU 60 60 3 1 . LYS 61 61 3 1 . ILE 62 62 3 1 . THR 63 63 3 1 . THR 64 64 3 1 . VAL 65 65 3 1 . GLN 66 66 3 1 . ALA 67 67 3 1 . ALA 68 68 3 1 . ILE 69 69 3 1 . ASP 70 70 3 1 . TYR 71 71 3 1 . ILE 72 72 3 1 . ASN 73 73 3 1 . GLY 74 74 3 1 . HIS 75 75 3 1 . GLN 76 76 3 1 . ALA 77 77 3 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 3 _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 $acyl_carrier_protein . 562 organism . 'Escherichia coli' 'E. coli' . . bacteria . Escherichia coli 'strain B' . . . . . . . . . . . . . . . . . . . . 3 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 3 _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 $acyl_carrier_protein . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_S_Ppt _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_S_Ppt _Chem_comp.Entry_ID 3 _Chem_comp.ID S_Ppt _Chem_comp.Provenance BMRB _Chem_comp.Name 4'-PHOSPHOPANTETHEINYL-L-SERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code S_Ppt _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-11 _Chem_comp.Modified_date 2012-04-11 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H7 O4 N1' _Chem_comp.Formula_weight 121 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site BMRB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID S_Ppt . InChI 1.03 3 S_Ppt stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID Ha Ha . . . H 1 . . 0 . . . . no . . . . . . . . . . . . . . . . 3 S_Ppt Ca Ca . . . C 13 . . 0 . . . . no . . . . . . . . . . . . . . . . 3 S_Ppt N N . . . N 15 . . 0 . . . . no . . . . . . . . . . . . . . . . 3 S_Ppt NH NH . . . H 1 . . 0 . . . . no . . . . . . . . . . . . . . . . 3 S_Ppt Coo Coo . . . C 13 . . 0 . . . . no . . . . . . . . . . . . . . . . 3 S_Ppt =O =O . . . O 16 . . 0 . . . . no . . . . . . . . . . . . . . . . 3 S_Ppt O O . . . O 16 . . 0 . . . . no . . . . . . . . . . . . . . . . 3 S_Ppt OOH OOH . . . H 1 . . 0 . . . . no . . . . . . . . . . . . . . . . 3 S_Ppt Cb Cb . . . C 13 . . 0 . . . . no . . . . . . . . . . . . . . . . 3 S_Ppt Hb2 Hb2 . . . H 1 . . 0 . . . . no . . . . . . . . . . . . . . . . 3 S_Ppt Hb3 Hb3 . . . H 1 . . 0 . . . . no . . . . . . . . . . . . . . . . 3 S_Ppt Og Og . . . O 16 . . 0 . . . . no . . . . . . . . . . . . . . . . 3 S_Ppt stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING OOH Coo no N 1 . 3 S_Ppt 2 . DOUB =O Coo no N 1 . 3 S_Ppt 3 . SING Coo Ca no N 1 . 3 S_Ppt 4 . SING Ca Ha no N 1 . 3 S_Ppt 5 . SING Ca N no N 1 . 3 S_Ppt 6 . SING N NH no N 1 . 3 S_Ppt 7 . SING N NH no N 1 . 3 S_Ppt 8 . SING N NH no N 1 . 3 S_Ppt 9 . SING Ca Cb no N 1 . 3 S_Ppt 10 . SING Cb Hb2 no N 1 . 3 S_Ppt 11 . SING Cb Hb3 no N 1 . 3 S_Ppt 12 . SING Cb Og no N 1 . 3 S_Ppt stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 3 _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 3 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.1 . na 3 1 temperature 303 . K 3 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 3 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer . _NMR_spectrometer.Model . _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength . save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 3 _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 . . . . . . . . . . . . . . . . 3 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 3 _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 3 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 3 _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 . 3 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 SER HA H 1 4.44 0.01 . 1 . . . . . . . . 3 1 2 . 1 1 1 1 SER HB2 H 1 4.11 0.01 . 2 . . . . . . . . 3 1 3 . 1 1 1 1 SER HB3 H 1 3.93 0.01 . 2 . . . . . . . . 3 1 4 . 1 1 2 2 THR HA H 1 4.61 0.01 . 1 . . . . . . . . 3 1 5 . 1 1 2 2 THR HB H 1 4.8 0.01 . 1 . . . . . . . . 3 1 6 . 1 1 2 2 THR HG21 H 1 1.4 0.01 . 1 . . . . . . . . 3 1 7 . 1 1 2 2 THR HG22 H 1 1.4 0.01 . 1 . . . . . . . . 3 1 8 . 1 1 2 2 THR HG23 H 1 1.4 0.01 . 1 . . . . . . . . 3 1 9 . 1 1 3 3 ILE H H 1 8.74 0.01 . 1 . . . . . . . . 3 1 10 . 1 1 3 3 ILE HA H 1 3.87 0.01 . 1 . . . . . . . . 3 1 11 . 1 1 3 3 ILE HB H 1 2.04 0.01 . 1 . . . . . . . . 3 1 12 . 1 1 3 3 ILE HG21 H 1 .73 0.01 . 1 . . . . . . . . 3 1 13 . 1 1 3 3 ILE HG22 H 1 .73 0.01 . 1 . . . . . . . . 3 1 14 . 1 1 3 3 ILE HG23 H 1 .73 0.01 . 1 . . . . . . . . 3 1 15 . 1 1 4 4 GLU H H 1 8.66 0.01 . 1 . . . . . . . . 3 1 16 . 1 1 4 4 GLU HA H 1 3.73 0.01 . 1 . . . . . . . . 3 1 17 . 1 1 4 4 GLU HB2 H 1 2.23 0.01 . 2 . . . . . . . . 3 1 18 . 1 1 4 4 GLU HB3 H 1 1.98 0.01 . 2 . . . . . . . . 3 1 19 . 1 1 5 5 GLU H H 1 7.86 0.01 . 1 . . . . . . . . 3 1 20 . 1 1 5 5 GLU HA H 1 3.94 0.01 . 1 . . . . . . . . 3 1 21 . 1 1 5 5 GLU HB2 H 1 2.3 0.01 . 1 . . . . . . . . 3 1 22 . 1 1 5 5 GLU HB3 H 1 2.3 0.01 . 1 . . . . . . . . 3 1 23 . 1 1 6 6 ARG H H 1 8.4 0.01 . 1 . . . . . . . . 3 1 24 . 1 1 6 6 ARG HA H 1 4.07 0.01 . 1 . . . . . . . . 3 1 25 . 1 1 6 6 ARG HB2 H 1 2 0.01 . 2 . . . . . . . . 3 1 26 . 1 1 6 6 ARG HB3 H 1 2.1 0.01 . 2 . . . . . . . . 3 1 27 . 1 1 7 7 VAL H H 1 9.01 0.01 . 1 . . . . . . . . 3 1 28 . 1 1 7 7 VAL HA H 1 3.64 0.01 . 1 . . . . . . . . 3 1 29 . 1 1 7 7 VAL HB H 1 2.21 0.01 . 1 . . . . . . . . 3 1 30 . 1 1 7 7 VAL HG11 H 1 1.02 0.01 . 2 . . . . . . . . 3 1 31 . 1 1 7 7 VAL HG12 H 1 1.02 0.01 . 2 . . . . . . . . 3 1 32 . 1 1 7 7 VAL HG13 H 1 1.02 0.01 . 2 . . . . . . . . 3 1 33 . 1 1 7 7 VAL HG21 H 1 .93 0.01 . 2 . . . . . . . . 3 1 34 . 1 1 7 7 VAL HG22 H 1 .93 0.01 . 2 . . . . . . . . 3 1 35 . 1 1 7 7 VAL HG23 H 1 .93 0.01 . 2 . . . . . . . . 3 1 36 . 1 1 8 8 LYS H H 1 8.26 0.01 . 1 . . . . . . . . 3 1 37 . 1 1 8 8 LYS HA H 1 3.83 0.01 . 1 . . . . . . . . 3 1 38 . 1 1 8 8 LYS HB2 H 1 1.95 0.01 . 1 . . . . . . . . 3 1 39 . 1 1 8 8 LYS HB3 H 1 1.95 0.01 . 1 . . . . . . . . 3 1 40 . 1 1 9 9 LYS H H 1 8.18 0.01 . 1 . . . . . . . . 3 1 41 . 1 1 9 9 LYS HA H 1 4.09 0.01 . 1 . . . . . . . . 3 1 42 . 1 1 9 9 LYS HB2 H 1 2.01 0.01 . 2 . . . . . . . . 3 1 43 . 1 1 9 9 LYS HB3 H 1 2.04 0.01 . 2 . . . . . . . . 3 1 44 . 1 1 10 10 ILE H H 1 7.72 0.01 . 1 . . . . . . . . 3 1 45 . 1 1 10 10 ILE HA H 1 3.91 0.01 . 1 . . . . . . . . 3 1 46 . 1 1 10 10 ILE HB H 1 2.15 0.01 . 1 . . . . . . . . 3 1 47 . 1 1 10 10 ILE HG21 H 1 .9 0.01 . 1 . . . . . . . . 3 1 48 . 1 1 10 10 ILE HG22 H 1 .9 0.01 . 1 . . . . . . . . 3 1 49 . 1 1 10 10 ILE HG23 H 1 .9 0.01 . 1 . . . . . . . . 3 1 50 . 1 1 11 11 ILE H H 1 8.33 0.01 . 1 . . . . . . . . 3 1 51 . 1 1 11 11 ILE HA H 1 3.46 0.01 . 1 . . . . . . . . 3 1 52 . 1 1 11 11 ILE HB H 1 1.91 0.01 . 1 . . . . . . . . 3 1 53 . 1 1 11 11 ILE HG21 H 1 .83 0.01 . 1 . . . . . . . . 3 1 54 . 1 1 11 11 ILE HG22 H 1 .83 0.01 . 1 . . . . . . . . 3 1 55 . 1 1 11 11 ILE HG23 H 1 .83 0.01 . 1 . . . . . . . . 3 1 56 . 1 1 12 12 GLY H H 1 8.41 0.01 . 1 . . . . . . . . 3 1 57 . 1 1 12 12 GLY HA2 H 1 3.7 0.01 . 2 . . . . . . . . 3 1 58 . 1 1 12 12 GLY HA3 H 1 3.86 0.01 . 2 . . . . . . . . 3 1 59 . 1 1 13 13 GLU H H 1 8.2 0.01 . 1 . . . . . . . . 3 1 60 . 1 1 13 13 GLU HA H 1 4.11 0.01 . 1 . . . . . . . . 3 1 61 . 1 1 13 13 GLU HB2 H 1 2.18 0.01 . 2 . . . . . . . . 3 1 62 . 1 1 13 13 GLU HB3 H 1 2.24 0.01 . 2 . . . . . . . . 3 1 63 . 1 1 14 14 GLN H H 1 8.53 0.01 . 1 . . . . . . . . 3 1 64 . 1 1 14 14 GLN HA H 1 3.95 0.01 . 1 . . . . . . . . 3 1 65 . 1 1 14 14 GLN HB2 H 1 2.11 0.01 . 1 . . . . . . . . 3 1 66 . 1 1 14 14 GLN HB3 H 1 2.11 0.01 . 1 . . . . . . . . 3 1 67 . 1 1 14 14 GLN HG2 H 1 2.12 0.01 . 2 . . . . . . . . 3 1 68 . 1 1 14 14 GLN HG3 H 1 2.45 0.01 . 2 . . . . . . . . 3 1 69 . 1 1 14 14 GLN HE21 H 1 6.99 0.01 . 2 . . . . . . . . 3 1 70 . 1 1 14 14 GLN HE22 H 1 7.9 0.01 . 2 . . . . . . . . 3 1 71 . 1 1 15 15 LEU H H 1 8.07 0.01 . 1 . . . . . . . . 3 1 72 . 1 1 15 15 LEU HA H 1 4.49 0.01 . 1 . . . . . . . . 3 1 73 . 1 1 15 15 LEU HB2 H 1 1.79 0.01 . 1 . . . . . . . . 3 1 74 . 1 1 15 15 LEU HB3 H 1 1.79 0.01 . 1 . . . . . . . . 3 1 75 . 1 1 16 16 GLY H H 1 7.78 0.01 . 1 . . . . . . . . 3 1 76 . 1 1 16 16 GLY HA2 H 1 3.94 0.01 . 2 . . . . . . . . 3 1 77 . 1 1 16 16 GLY HA3 H 1 3.96 0.01 . 2 . . . . . . . . 3 1 78 . 1 1 17 17 VAL H H 1 7.86 0.01 . 1 . . . . . . . . 3 1 79 . 1 1 17 17 VAL HA H 1 4.61 0.01 . 1 . . . . . . . . 3 1 80 . 1 1 17 17 VAL HB H 1 2.12 0.01 . 1 . . . . . . . . 3 1 81 . 1 1 17 17 VAL HG11 H 1 .79 0.01 . 2 . . . . . . . . 3 1 82 . 1 1 17 17 VAL HG12 H 1 .79 0.01 . 2 . . . . . . . . 3 1 83 . 1 1 17 17 VAL HG13 H 1 .79 0.01 . 2 . . . . . . . . 3 1 84 . 1 1 17 17 VAL HG21 H 1 .95 0.01 . 2 . . . . . . . . 3 1 85 . 1 1 17 17 VAL HG22 H 1 .95 0.01 . 2 . . . . . . . . 3 1 86 . 1 1 17 17 VAL HG23 H 1 .95 0.01 . 2 . . . . . . . . 3 1 87 . 1 1 18 18 LYS H H 1 8.55 0.01 . 1 . . . . . . . . 3 1 88 . 1 1 18 18 LYS HA H 1 4.23 0.01 . 1 . . . . . . . . 3 1 89 . 1 1 18 18 LYS HB2 H 1 1.71 0.01 . 2 . . . . . . . . 3 1 90 . 1 1 18 18 LYS HB3 H 1 1.74 0.01 . 2 . . . . . . . . 3 1 91 . 1 1 18 18 LYS HG2 H 1 1.62 0.01 . 1 . . . . . . . . 3 1 92 . 1 1 18 18 LYS HG3 H 1 1.62 0.01 . 1 . . . . . . . . 3 1 93 . 1 1 19 19 GLN H H 1 8.86 0.01 . 1 . . . . . . . . 3 1 94 . 1 1 19 19 GLN HA H 1 3.85 0.01 . 1 . . . . . . . . 3 1 95 . 1 1 19 19 GLN HB2 H 1 2.08 0.01 . 2 . . . . . . . . 3 1 96 . 1 1 19 19 GLN HB3 H 1 2.17 0.01 . 2 . . . . . . . . 3 1 97 . 1 1 19 19 GLN HG2 H 1 2.42 0.01 . 2 . . . . . . . . 3 1 98 . 1 1 19 19 GLN HG3 H 1 2.46 0.01 . 2 . . . . . . . . 3 1 99 . 1 1 19 19 GLN HE21 H 1 6.8 0.01 . 2 . . . . . . . . 3 1 100 . 1 1 19 19 GLN HE22 H 1 7.8 0.01 . 2 . . . . . . . . 3 1 101 . 1 1 20 20 GLU H H 1 9.4 0.01 . 1 . . . . . . . . 3 1 102 . 1 1 20 20 GLU HA H 1 4.11 0.01 . 1 . . . . . . . . 3 1 103 . 1 1 20 20 GLU HB2 H 1 2.06 0.01 . 1 . . . . . . . . 3 1 104 . 1 1 20 20 GLU HB3 H 1 2.06 0.01 . 1 . . . . . . . . 3 1 105 . 1 1 20 20 GLU HG2 H 1 2.32 0.01 . 1 . . . . . . . . 3 1 106 . 1 1 20 20 GLU HG3 H 1 2.32 0.01 . 1 . . . . . . . . 3 1 107 . 1 1 21 21 GLU H H 1 7.86 0.01 . 1 . . . . . . . . 3 1 108 . 1 1 21 21 GLU HA H 1 4.29 0.01 . 1 . . . . . . . . 3 1 109 . 1 1 21 21 GLU HB2 H 1 2.12 0.01 . 1 . . . . . . . . 3 1 110 . 1 1 21 21 GLU HB3 H 1 2.12 0.01 . 1 . . . . . . . . 3 1 111 . 1 1 22 22 VAL H H 1 7.59 0.01 . 1 . . . . . . . . 3 1 112 . 1 1 22 22 VAL HA H 1 3.82 0.01 . 1 . . . . . . . . 3 1 113 . 1 1 22 22 VAL HB H 1 2.4 0.01 . 1 . . . . . . . . 3 1 114 . 1 1 22 22 VAL HG11 H 1 1.02 0.01 . 2 . . . . . . . . 3 1 115 . 1 1 22 22 VAL HG12 H 1 1.02 0.01 . 2 . . . . . . . . 3 1 116 . 1 1 22 22 VAL HG13 H 1 1.02 0.01 . 2 . . . . . . . . 3 1 117 . 1 1 22 22 VAL HG21 H 1 .86 0.01 . 2 . . . . . . . . 3 1 118 . 1 1 22 22 VAL HG22 H 1 .86 0.01 . 2 . . . . . . . . 3 1 119 . 1 1 22 22 VAL HG23 H 1 .86 0.01 . 2 . . . . . . . . 3 1 120 . 1 1 23 23 THR H H 1 7.37 0.01 . 1 . . . . . . . . 3 1 121 . 1 1 23 23 THR HA H 1 4.56 0.01 . 1 . . . . . . . . 3 1 122 . 1 1 23 23 THR HB H 1 4.48 0.01 . 1 . . . . . . . . 3 1 123 . 1 1 23 23 THR HG21 H 1 1.22 0.01 . 1 . . . . . . . . 3 1 124 . 1 1 23 23 THR HG22 H 1 1.22 0.01 . 1 . . . . . . . . 3 1 125 . 1 1 23 23 THR HG23 H 1 1.22 0.01 . 1 . . . . . . . . 3 1 126 . 1 1 24 24 ASN H H 1 8.63 0.01 . 1 . . . . . . . . 3 1 127 . 1 1 24 24 ASN HA H 1 3.92 0.01 . 1 . . . . . . . . 3 1 128 . 1 1 24 24 ASN HB2 H 1 2.69 0.01 . 2 . . . . . . . . 3 1 129 . 1 1 24 24 ASN HB3 H 1 3.03 0.01 . 2 . . . . . . . . 3 1 130 . 1 1 24 24 ASN HD21 H 1 7.14 0.01 . 2 . . . . . . . . 3 1 131 . 1 1 24 24 ASN HD22 H 1 7.81 0.01 . 2 . . . . . . . . 3 1 132 . 1 1 25 25 ASN H H 1 8.14 0.01 . 1 . . . . . . . . 3 1 133 . 1 1 25 25 ASN HA H 1 4.79 0.01 . 1 . . . . . . . . 3 1 134 . 1 1 25 25 ASN HB2 H 1 2.84 0.01 . 1 . . . . . . . . 3 1 135 . 1 1 25 25 ASN HB3 H 1 2.84 0.01 . 1 . . . . . . . . 3 1 136 . 1 1 25 25 ASN HD21 H 1 6.97 0.01 . 2 . . . . . . . . 3 1 137 . 1 1 25 25 ASN HD22 H 1 7.65 0.01 . 2 . . . . . . . . 3 1 138 . 1 1 26 26 ALA H H 1 7.4 0.01 . 1 . . . . . . . . 3 1 139 . 1 1 26 26 ALA HA H 1 4.24 0.01 . 1 . . . . . . . . 3 1 140 . 1 1 26 26 ALA HB1 H 1 1.45 0.01 . 1 . . . . . . . . 3 1 141 . 1 1 26 26 ALA HB2 H 1 1.45 0.01 . 1 . . . . . . . . 3 1 142 . 1 1 26 26 ALA HB3 H 1 1.45 0.01 . 1 . . . . . . . . 3 1 143 . 1 1 27 27 SER H H 1 10.02 0.01 . 1 . . . . . . . . 3 1 144 . 1 1 27 27 SER HA H 1 4.89 0.01 . 1 . . . . . . . . 3 1 145 . 1 1 27 27 SER HB2 H 1 3.94 0.01 . 2 . . . . . . . . 3 1 146 . 1 1 27 27 SER HB3 H 1 4.04 0.01 . 2 . . . . . . . . 3 1 147 . 1 1 28 28 PHE H H 1 7.64 0.01 . 1 . . . . . . . . 3 1 148 . 1 1 28 28 PHE HA H 1 4.29 0.01 . 1 . . . . . . . . 3 1 149 . 1 1 28 28 PHE HB2 H 1 3 0.01 . 2 . . . . . . . . 3 1 150 . 1 1 28 28 PHE HB3 H 1 3.08 0.01 . 2 . . . . . . . . 3 1 151 . 1 1 28 28 PHE HD1 H 1 7.08 0.01 . 1 . . . . . . . . 3 1 152 . 1 1 28 28 PHE HD2 H 1 7.08 0.01 . 1 . . . . . . . . 3 1 153 . 1 1 28 28 PHE HE1 H 1 7.08 0.01 . 1 . . . . . . . . 3 1 154 . 1 1 28 28 PHE HE2 H 1 7.08 0.01 . 1 . . . . . . . . 3 1 155 . 1 1 28 28 PHE HZ H 1 6.77 0.01 . 1 . . . . . . . . 3 1 156 . 1 1 29 29 VAL H H 1 8.75 0.01 . 1 . . . . . . . . 3 1 157 . 1 1 29 29 VAL HA H 1 4.24 0.01 . 1 . . . . . . . . 3 1 158 . 1 1 29 29 VAL HB H 1 2.03 0.01 . 1 . . . . . . . . 3 1 159 . 1 1 29 29 VAL HG11 H 1 .97 0.01 . 2 . . . . . . . . 3 1 160 . 1 1 29 29 VAL HG12 H 1 .97 0.01 . 2 . . . . . . . . 3 1 161 . 1 1 29 29 VAL HG13 H 1 .97 0.01 . 2 . . . . . . . . 3 1 162 . 1 1 29 29 VAL HG21 H 1 1.03 0.01 . 2 . . . . . . . . 3 1 163 . 1 1 29 29 VAL HG22 H 1 1.03 0.01 . 2 . . . . . . . . 3 1 164 . 1 1 29 29 VAL HG23 H 1 1.03 0.01 . 2 . . . . . . . . 3 1 165 . 1 1 30 30 GLU H H 1 8.36 0.01 . 1 . . . . . . . . 3 1 166 . 1 1 30 30 GLU HA H 1 4.08 0.01 . 1 . . . . . . . . 3 1 167 . 1 1 30 30 GLU HB2 H 1 1.91 0.01 . 2 . . . . . . . . 3 1 168 . 1 1 30 30 GLU HB3 H 1 1.97 0.01 . 2 . . . . . . . . 3 1 169 . 1 1 30 30 GLU HG2 H 1 2.34 0.01 . 2 . . . . . . . . 3 1 170 . 1 1 30 30 GLU HG3 H 1 2.41 0.01 . 2 . . . . . . . . 3 1 171 . 1 1 31 31 ASP H H 1 7.85 0.01 . 1 . . . . . . . . 3 1 172 . 1 1 31 31 ASP HA H 1 5.06 0.01 . 1 . . . . . . . . 3 1 173 . 1 1 31 31 ASP HB2 H 1 2.83 0.01 . 2 . . . . . . . . 3 1 174 . 1 1 31 31 ASP HB3 H 1 3.2 0.01 . 2 . . . . . . . . 3 1 175 . 1 1 32 32 LEU H H 1 7.29 0.01 . 1 . . . . . . . . 3 1 176 . 1 1 32 32 LEU HA H 1 4.64 0.01 . 1 . . . . . . . . 3 1 177 . 1 1 32 32 LEU HB2 H 1 2.32 0.01 . 1 . . . . . . . . 3 1 178 . 1 1 32 32 LEU HB3 H 1 2.32 0.01 . 1 . . . . . . . . 3 1 179 . 1 1 33 33 GLY H H 1 7.37 0.01 . 1 . . . . . . . . 3 1 180 . 1 1 33 33 GLY HA2 H 1 3.97 0.01 . 2 . . . . . . . . 3 1 181 . 1 1 33 33 GLY HA3 H 1 3.93 0.01 . 2 . . . . . . . . 3 1 182 . 1 1 34 34 ALA H H 1 8.52 0.01 . 1 . . . . . . . . 3 1 183 . 1 1 34 34 ALA HA H 1 4.54 0.01 . 1 . . . . . . . . 3 1 184 . 1 1 34 34 ALA HB1 H 1 1.23 0.01 . 1 . . . . . . . . 3 1 185 . 1 1 34 34 ALA HB2 H 1 1.23 0.01 . 1 . . . . . . . . 3 1 186 . 1 1 34 34 ALA HB3 H 1 1.23 0.01 . 1 . . . . . . . . 3 1 187 . 1 1 35 35 ASP H H 1 9.16 0.01 . 1 . . . . . . . . 3 1 188 . 1 1 35 35 ASP HA H 1 5 0.01 . 1 . . . . . . . . 3 1 189 . 1 1 35 35 ASP HB2 H 1 2.82 0.01 . 2 . . . . . . . . 3 1 190 . 1 1 35 35 ASP HB3 H 1 3.23 0.01 . 2 . . . . . . . . 3 1 191 . 1 1 36 36 S_Ppt S-HA H 1 4.34 0.01 . 1 . . . . . . . . 3 1 192 . 1 1 36 36 S_Ppt S-NH H 1 8.69 0.01 . 1 . . . . . . . . 3 1 193 . 1 1 36 36 S_Ppt S-HB2 H 1 4.22 0.01 . 2 . . . . . . . . 3 1 194 . 1 1 36 36 S_Ppt S-HB3 H 1 4.17 0.01 . 2 . . . . . . . . 3 1 195 . 1 1 37 37 LEU H H 1 8.08 0.01 . 1 . . . . . . . . 3 1 196 . 1 1 37 37 LEU HA H 1 4.29 0.01 . 1 . . . . . . . . 3 1 197 . 1 1 37 37 LEU HB2 H 1 1.82 0.01 . 1 . . . . . . . . 3 1 198 . 1 1 37 37 LEU HB3 H 1 1.82 0.01 . 1 . . . . . . . . 3 1 199 . 1 1 38 38 ASP H H 1 8.51 0.01 . 1 . . . . . . . . 3 1 200 . 1 1 38 38 ASP HA H 1 4.38 0.01 . 1 . . . . . . . . 3 1 201 . 1 1 38 38 ASP HB2 H 1 2.44 0.01 . 2 . . . . . . . . 3 1 202 . 1 1 38 38 ASP HB3 H 1 3.07 0.01 . 2 . . . . . . . . 3 1 203 . 1 1 39 39 THR H H 1 8.1 0.01 . 1 . . . . . . . . 3 1 204 . 1 1 39 39 THR HA H 1 3.73 0.01 . 1 . . . . . . . . 3 1 205 . 1 1 39 39 THR HB H 1 4.33 0.01 . 1 . . . . . . . . 3 1 206 . 1 1 39 39 THR HG21 H 1 1.22 0.01 . 1 . . . . . . . . 3 1 207 . 1 1 39 39 THR HG22 H 1 1.22 0.01 . 1 . . . . . . . . 3 1 208 . 1 1 39 39 THR HG23 H 1 1.22 0.01 . 1 . . . . . . . . 3 1 209 . 1 1 40 40 VAL H H 1 7.28 0.01 . 1 . . . . . . . . 3 1 210 . 1 1 40 40 VAL HA H 1 3.75 0.01 . 1 . . . . . . . . 3 1 211 . 1 1 40 40 VAL HB H 1 2.29 0.01 . 1 . . . . . . . . 3 1 212 . 1 1 40 40 VAL HG11 H 1 1.04 0.01 . 2 . . . . . . . . 3 1 213 . 1 1 40 40 VAL HG12 H 1 1.04 0.01 . 2 . . . . . . . . 3 1 214 . 1 1 40 40 VAL HG13 H 1 1.04 0.01 . 2 . . . . . . . . 3 1 215 . 1 1 40 40 VAL HG21 H 1 1.15 0.01 . 2 . . . . . . . . 3 1 216 . 1 1 40 40 VAL HG22 H 1 1.15 0.01 . 2 . . . . . . . . 3 1 217 . 1 1 40 40 VAL HG23 H 1 1.15 0.01 . 2 . . . . . . . . 3 1 218 . 1 1 41 41 GLU H H 1 7.97 0.01 . 1 . . . . . . . . 3 1 219 . 1 1 41 41 GLU HA H 1 4.07 0.01 . 1 . . . . . . . . 3 1 220 . 1 1 41 41 GLU HB2 H 1 2.12 0.01 . 2 . . . . . . . . 3 1 221 . 1 1 41 41 GLU HB3 H 1 2.17 0.01 . 2 . . . . . . . . 3 1 222 . 1 1 42 42 LEU H H 1 8.4 0.01 . 1 . . . . . . . . 3 1 223 . 1 1 42 42 LEU HA H 1 3.91 0.01 . 1 . . . . . . . . 3 1 224 . 1 1 42 42 LEU HB2 H 1 1.52 0.01 . 2 . . . . . . . . 3 1 225 . 1 1 42 42 LEU HB3 H 1 1.71 0.01 . 2 . . . . . . . . 3 1 226 . 1 1 43 43 VAL H H 1 7.96 0.01 . 1 . . . . . . . . 3 1 227 . 1 1 43 43 VAL HA H 1 3.42 0.01 . 1 . . . . . . . . 3 1 228 . 1 1 43 43 VAL HB H 1 2.25 0.01 . 1 . . . . . . . . 3 1 229 . 1 1 43 43 VAL HG11 H 1 1.04 0.01 . 2 . . . . . . . . 3 1 230 . 1 1 43 43 VAL HG12 H 1 1.04 0.01 . 2 . . . . . . . . 3 1 231 . 1 1 43 43 VAL HG13 H 1 1.04 0.01 . 2 . . . . . . . . 3 1 232 . 1 1 43 43 VAL HG21 H 1 .91 0.01 . 2 . . . . . . . . 3 1 233 . 1 1 43 43 VAL HG22 H 1 .91 0.01 . 2 . . . . . . . . 3 1 234 . 1 1 43 43 VAL HG23 H 1 .91 0.01 . 2 . . . . . . . . 3 1 235 . 1 1 44 44 MET H H 1 7.86 0.01 . 1 . . . . . . . . 3 1 236 . 1 1 44 44 MET HA H 1 4.42 0.01 . 1 . . . . . . . . 3 1 237 . 1 1 44 44 MET HB2 H 1 2.18 0.01 . 2 . . . . . . . . 3 1 238 . 1 1 44 44 MET HB3 H 1 2.2 0.01 . 2 . . . . . . . . 3 1 239 . 1 1 44 44 MET HG2 H 1 2.8 0.01 . 1 . . . . . . . . 3 1 240 . 1 1 44 44 MET HG3 H 1 2.8 0.01 . 1 . . . . . . . . 3 1 241 . 1 1 45 45 ALA H H 1 8.16 0.01 . 1 . . . . . . . . 3 1 242 . 1 1 45 45 ALA HA H 1 4.3 0.01 . 1 . . . . . . . . 3 1 243 . 1 1 45 45 ALA HB1 H 1 1.54 0.01 . 1 . . . . . . . . 3 1 244 . 1 1 45 45 ALA HB2 H 1 1.54 0.01 . 1 . . . . . . . . 3 1 245 . 1 1 45 45 ALA HB3 H 1 1.54 0.01 . 1 . . . . . . . . 3 1 246 . 1 1 46 46 LEU H H 1 8.43 0.01 . 1 . . . . . . . . 3 1 247 . 1 1 46 46 LEU HA H 1 4.25 0.01 . 1 . . . . . . . . 3 1 248 . 1 1 46 46 LEU HB2 H 1 2.33 0.01 . 1 . . . . . . . . 3 1 249 . 1 1 46 46 LEU HB3 H 1 2.33 0.01 . 1 . . . . . . . . 3 1 250 . 1 1 46 46 LEU HG H 1 2.09 0.01 . 1 . . . . . . . . 3 1 251 . 1 1 46 46 LEU HD11 H 1 .79 0.01 . 2 . . . . . . . . 3 1 252 . 1 1 46 46 LEU HD12 H 1 .79 0.01 . 2 . . . . . . . . 3 1 253 . 1 1 46 46 LEU HD13 H 1 .79 0.01 . 2 . . . . . . . . 3 1 254 . 1 1 46 46 LEU HD21 H 1 .9 0.01 . 2 . . . . . . . . 3 1 255 . 1 1 46 46 LEU HD22 H 1 .9 0.01 . 2 . . . . . . . . 3 1 256 . 1 1 46 46 LEU HD23 H 1 .9 0.01 . 2 . . . . . . . . 3 1 257 . 1 1 47 47 GLU H H 1 8.51 0.01 . 1 . . . . . . . . 3 1 258 . 1 1 47 47 GLU HA H 1 4.1 0.01 . 1 . . . . . . . . 3 1 259 . 1 1 47 47 GLU HB2 H 1 2.52 0.01 . 1 . . . . . . . . 3 1 260 . 1 1 47 47 GLU HB3 H 1 2.52 0.01 . 1 . . . . . . . . 3 1 261 . 1 1 48 48 GLU H H 1 7.92 0.01 . 1 . . . . . . . . 3 1 262 . 1 1 48 48 GLU HA H 1 4.18 0.01 . 1 . . . . . . . . 3 1 263 . 1 1 48 48 GLU HB2 H 1 2.12 0.01 . 2 . . . . . . . . 3 1 264 . 1 1 48 48 GLU HB3 H 1 2.18 0.01 . 2 . . . . . . . . 3 1 265 . 1 1 49 49 GLU H H 1 8.09 0.01 . 1 . . . . . . . . 3 1 266 . 1 1 49 49 GLU HA H 1 4.01 0.01 . 1 . . . . . . . . 3 1 267 . 1 1 49 49 GLU HB2 H 1 2.13 0.01 . 1 . . . . . . . . 3 1 268 . 1 1 49 49 GLU HB3 H 1 2.13 0.01 . 1 . . . . . . . . 3 1 269 . 1 1 50 50 PHE H H 1 7.78 0.01 . 1 . . . . . . . . 3 1 270 . 1 1 50 50 PHE HA H 1 4.6 0.01 . 1 . . . . . . . . 3 1 271 . 1 1 50 50 PHE HB2 H 1 2.7 0.01 . 2 . . . . . . . . 3 1 272 . 1 1 50 50 PHE HB3 H 1 3.51 0.01 . 2 . . . . . . . . 3 1 273 . 1 1 50 50 PHE HD1 H 1 7.64 0.01 . 1 . . . . . . . . 3 1 274 . 1 1 50 50 PHE HD2 H 1 7.64 0.01 . 1 . . . . . . . . 3 1 275 . 1 1 50 50 PHE HE1 H 1 7.15 0.01 . 1 . . . . . . . . 3 1 276 . 1 1 50 50 PHE HE2 H 1 7.15 0.01 . 1 . . . . . . . . 3 1 277 . 1 1 50 50 PHE HZ H 1 7.23 0.01 . 1 . . . . . . . . 3 1 278 . 1 1 51 51 ASP H H 1 7.87 0.01 . 1 . . . . . . . . 3 1 279 . 1 1 51 51 ASP HA H 1 4.46 0.01 . 1 . . . . . . . . 3 1 280 . 1 1 51 51 ASP HB2 H 1 2.56 0.01 . 2 . . . . . . . . 3 1 281 . 1 1 51 51 ASP HB3 H 1 3.14 0.01 . 2 . . . . . . . . 3 1 282 . 1 1 52 52 THR H H 1 8.06 0.01 . 1 . . . . . . . . 3 1 283 . 1 1 52 52 THR HA H 1 4.78 0.01 . 1 . . . . . . . . 3 1 284 . 1 1 52 52 THR HB H 1 3.85 0.01 . 1 . . . . . . . . 3 1 285 . 1 1 52 52 THR HG21 H 1 1.08 0.01 . 1 . . . . . . . . 3 1 286 . 1 1 52 52 THR HG22 H 1 1.08 0.01 . 1 . . . . . . . . 3 1 287 . 1 1 52 52 THR HG23 H 1 1.08 0.01 . 1 . . . . . . . . 3 1 288 . 1 1 53 53 GLU H H 1 8.25 0.01 . 1 . . . . . . . . 3 1 289 . 1 1 53 53 GLU HA H 1 4.54 0.01 . 1 . . . . . . . . 3 1 290 . 1 1 53 53 GLU HB2 H 1 1.95 0.01 . 1 . . . . . . . . 3 1 291 . 1 1 53 53 GLU HB3 H 1 1.95 0.01 . 1 . . . . . . . . 3 1 292 . 1 1 54 54 ILE H H 1 9.59 0.01 . 1 . . . . . . . . 3 1 293 . 1 1 54 54 ILE HA H 1 4.39 0.01 . 1 . . . . . . . . 3 1 294 . 1 1 54 54 ILE HB H 1 1.65 0.01 . 1 . . . . . . . . 3 1 295 . 1 1 54 54 ILE HG12 H 1 1.59 0.01 . 2 . . . . . . . . 3 1 296 . 1 1 54 54 ILE HG13 H 1 .8 0.01 . 2 . . . . . . . . 3 1 297 . 1 1 54 54 ILE HG21 H 1 .31 0.01 . 1 . . . . . . . . 3 1 298 . 1 1 54 54 ILE HG22 H 1 .31 0.01 . 1 . . . . . . . . 3 1 299 . 1 1 54 54 ILE HG23 H 1 .31 0.01 . 1 . . . . . . . . 3 1 300 . 1 1 54 54 ILE HD11 H 1 .62 0.01 . 1 . . . . . . . . 3 1 301 . 1 1 54 54 ILE HD12 H 1 .62 0.01 . 1 . . . . . . . . 3 1 302 . 1 1 54 54 ILE HD13 H 1 .62 0.01 . 1 . . . . . . . . 3 1 303 . 1 1 55 55 PRO HA H 1 4.53 0.01 . 1 . . . . . . . . 3 1 304 . 1 1 55 55 PRO HB2 H 1 1.96 0.01 . 2 . . . . . . . . 3 1 305 . 1 1 55 55 PRO HB3 H 1 2.55 0.01 . 2 . . . . . . . . 3 1 306 . 1 1 56 56 ASP H H 1 8.98 0.01 . 1 . . . . . . . . 3 1 307 . 1 1 56 56 ASP HA H 1 4.26 0.01 . 1 . . . . . . . . 3 1 308 . 1 1 56 56 ASP HB2 H 1 2.63 0.01 . 2 . . . . . . . . 3 1 309 . 1 1 56 56 ASP HB3 H 1 2.75 0.01 . 2 . . . . . . . . 3 1 310 . 1 1 57 57 GLU H H 1 9.38 0.01 . 1 . . . . . . . . 3 1 311 . 1 1 57 57 GLU HA H 1 4.12 0.01 . 1 . . . . . . . . 3 1 312 . 1 1 57 57 GLU HB2 H 1 2.06 0.01 . 1 . . . . . . . . 3 1 313 . 1 1 57 57 GLU HB3 H 1 2.06 0.01 . 1 . . . . . . . . 3 1 314 . 1 1 57 57 GLU HG2 H 1 2.33 0.01 . 1 . . . . . . . . 3 1 315 . 1 1 57 57 GLU HG3 H 1 2.33 0.01 . 1 . . . . . . . . 3 1 316 . 1 1 58 58 GLU H H 1 7.23 0.01 . 1 . . . . . . . . 3 1 317 . 1 1 58 58 GLU HA H 1 4.33 0.01 . 1 . . . . . . . . 3 1 318 . 1 1 58 58 GLU HB2 H 1 1.74 0.01 . 1 . . . . . . . . 3 1 319 . 1 1 58 58 GLU HB3 H 1 1.74 0.01 . 1 . . . . . . . . 3 1 320 . 1 1 58 58 GLU HG2 H 1 1.96 0.01 . 2 . . . . . . . . 3 1 321 . 1 1 58 58 GLU HG3 H 1 2.12 0.01 . 2 . . . . . . . . 3 1 322 . 1 1 59 59 ALA H H 1 8.54 0.01 . 1 . . . . . . . . 3 1 323 . 1 1 59 59 ALA HA H 1 3.62 0.01 . 1 . . . . . . . . 3 1 324 . 1 1 59 59 ALA HB1 H 1 1.41 0.01 . 1 . . . . . . . . 3 1 325 . 1 1 59 59 ALA HB2 H 1 1.41 0.01 . 1 . . . . . . . . 3 1 326 . 1 1 59 59 ALA HB3 H 1 1.41 0.01 . 1 . . . . . . . . 3 1 327 . 1 1 60 60 GLU H H 1 7.6 0.01 . 1 . . . . . . . . 3 1 328 . 1 1 60 60 GLU HA H 1 4 0.01 . 1 . . . . . . . . 3 1 329 . 1 1 60 60 GLU HB2 H 1 2.04 0.01 . 1 . . . . . . . . 3 1 330 . 1 1 60 60 GLU HB3 H 1 2.04 0.01 . 1 . . . . . . . . 3 1 331 . 1 1 61 61 LYS H H 1 7.14 0.01 . 1 . . . . . . . . 3 1 332 . 1 1 61 61 LYS HA H 1 4.35 0.01 . 1 . . . . . . . . 3 1 333 . 1 1 61 61 LYS HB2 H 1 1.93 0.01 . 2 . . . . . . . . 3 1 334 . 1 1 61 61 LYS HB3 H 1 1.97 0.01 . 2 . . . . . . . . 3 1 335 . 1 1 62 62 ILE H H 1 7.61 0.01 . 1 . . . . . . . . 3 1 336 . 1 1 62 62 ILE HA H 1 4.01 0.01 . 1 . . . . . . . . 3 1 337 . 1 1 62 62 ILE HB H 1 2.09 0.01 . 1 . . . . . . . . 3 1 338 . 1 1 62 62 ILE HG12 H 1 .74 0.01 . 2 . . . . . . . . 3 1 339 . 1 1 62 62 ILE HG13 H 1 1.76 0.01 . 2 . . . . . . . . 3 1 340 . 1 1 62 62 ILE HG21 H 1 .92 0.01 . 1 . . . . . . . . 3 1 341 . 1 1 62 62 ILE HG22 H 1 .92 0.01 . 1 . . . . . . . . 3 1 342 . 1 1 62 62 ILE HG23 H 1 .92 0.01 . 1 . . . . . . . . 3 1 343 . 1 1 62 62 ILE HD11 H 1 .41 0.01 . 1 . . . . . . . . 3 1 344 . 1 1 62 62 ILE HD12 H 1 .41 0.01 . 1 . . . . . . . . 3 1 345 . 1 1 62 62 ILE HD13 H 1 .41 0.01 . 1 . . . . . . . . 3 1 346 . 1 1 63 63 THR H H 1 7.64 0.01 . 1 . . . . . . . . 3 1 347 . 1 1 63 63 THR HA H 1 4.59 0.01 . 1 . . . . . . . . 3 1 348 . 1 1 63 63 THR HB H 1 4.49 0.01 . 1 . . . . . . . . 3 1 349 . 1 1 63 63 THR HG21 H 1 1.17 0.01 . 1 . . . . . . . . 3 1 350 . 1 1 63 63 THR HG22 H 1 1.17 0.01 . 1 . . . . . . . . 3 1 351 . 1 1 63 63 THR HG23 H 1 1.17 0.01 . 1 . . . . . . . . 3 1 352 . 1 1 64 64 THR H H 1 7.07 0.01 . 1 . . . . . . . . 3 1 353 . 1 1 64 64 THR HA H 1 4.79 0.01 . 1 . . . . . . . . 3 1 354 . 1 1 64 64 THR HB H 1 4.08 0.01 . 1 . . . . . . . . 3 1 355 . 1 1 64 64 THR HG21 H 1 1.07 0.01 . 1 . . . . . . . . 3 1 356 . 1 1 64 64 THR HG22 H 1 1.07 0.01 . 1 . . . . . . . . 3 1 357 . 1 1 64 64 THR HG23 H 1 1.07 0.01 . 1 . . . . . . . . 3 1 358 . 1 1 65 65 VAL H H 1 8.08 0.01 . 1 . . . . . . . . 3 1 359 . 1 1 65 65 VAL HA H 1 3.46 0.01 . 1 . . . . . . . . 3 1 360 . 1 1 65 65 VAL HB H 1 2.55 0.01 . 1 . . . . . . . . 3 1 361 . 1 1 65 65 VAL HG11 H 1 .77 0.01 . 2 . . . . . . . . 3 1 362 . 1 1 65 65 VAL HG12 H 1 .77 0.01 . 2 . . . . . . . . 3 1 363 . 1 1 65 65 VAL HG13 H 1 .77 0.01 . 2 . . . . . . . . 3 1 364 . 1 1 65 65 VAL HG21 H 1 1.16 0.01 . 2 . . . . . . . . 3 1 365 . 1 1 65 65 VAL HG22 H 1 1.16 0.01 . 2 . . . . . . . . 3 1 366 . 1 1 65 65 VAL HG23 H 1 1.16 0.01 . 2 . . . . . . . . 3 1 367 . 1 1 66 66 GLN H H 1 8.48 0.01 . 1 . . . . . . . . 3 1 368 . 1 1 66 66 GLN HA H 1 3.75 0.01 . 1 . . . . . . . . 3 1 369 . 1 1 66 66 GLN HB2 H 1 1.82 0.01 . 1 . . . . . . . . 3 1 370 . 1 1 66 66 GLN HB3 H 1 1.82 0.01 . 1 . . . . . . . . 3 1 371 . 1 1 66 66 GLN HG2 H 1 2.3 0.01 . 2 . . . . . . . . 3 1 372 . 1 1 66 66 GLN HG3 H 1 2.42 0.01 . 2 . . . . . . . . 3 1 373 . 1 1 66 66 GLN HE21 H 1 7.12 0.01 . 2 . . . . . . . . 3 1 374 . 1 1 66 66 GLN HE22 H 1 8.06 0.01 . 2 . . . . . . . . 3 1 375 . 1 1 67 67 ALA H H 1 7.91 0.01 . 1 . . . . . . . . 3 1 376 . 1 1 67 67 ALA HA H 1 4.3 0.01 . 1 . . . . . . . . 3 1 377 . 1 1 67 67 ALA HB1 H 1 1.71 0.01 . 1 . . . . . . . . 3 1 378 . 1 1 67 67 ALA HB2 H 1 1.71 0.01 . 1 . . . . . . . . 3 1 379 . 1 1 67 67 ALA HB3 H 1 1.71 0.01 . 1 . . . . . . . . 3 1 380 . 1 1 68 68 ALA H H 1 7.86 0.01 . 1 . . . . . . . . 3 1 381 . 1 1 68 68 ALA HA H 1 4.08 0.01 . 1 . . . . . . . . 3 1 382 . 1 1 68 68 ALA HB1 H 1 1.58 0.01 . 1 . . . . . . . . 3 1 383 . 1 1 68 68 ALA HB2 H 1 1.58 0.01 . 1 . . . . . . . . 3 1 384 . 1 1 68 68 ALA HB3 H 1 1.58 0.01 . 1 . . . . . . . . 3 1 385 . 1 1 69 69 ILE H H 1 8.08 0.01 . 1 . . . . . . . . 3 1 386 . 1 1 69 69 ILE HA H 1 3.29 0.01 . 1 . . . . . . . . 3 1 387 . 1 1 69 69 ILE HB H 1 1.98 0.01 . 1 . . . . . . . . 3 1 388 . 1 1 69 69 ILE HG21 H 1 .9 0.01 . 1 . . . . . . . . 3 1 389 . 1 1 69 69 ILE HG22 H 1 .9 0.01 . 1 . . . . . . . . 3 1 390 . 1 1 69 69 ILE HG23 H 1 .9 0.01 . 1 . . . . . . . . 3 1 391 . 1 1 70 70 ASP H H 1 9.2 0.01 . 1 . . . . . . . . 3 1 392 . 1 1 70 70 ASP HA H 1 4.38 0.01 . 1 . . . . . . . . 3 1 393 . 1 1 70 70 ASP HB2 H 1 2.68 0.01 . 2 . . . . . . . . 3 1 394 . 1 1 70 70 ASP HB3 H 1 2.72 0.01 . 2 . . . . . . . . 3 1 395 . 1 1 71 71 TYR H H 1 8.21 0.01 . 1 . . . . . . . . 3 1 396 . 1 1 71 71 TYR HA H 1 4.12 0.01 . 1 . . . . . . . . 3 1 397 . 1 1 71 71 TYR HB2 H 1 2.99 0.01 . 2 . . . . . . . . 3 1 398 . 1 1 71 71 TYR HB3 H 1 3.2 0.01 . 2 . . . . . . . . 3 1 399 . 1 1 71 71 TYR HD1 H 1 6.88 0.01 . 1 . . . . . . . . 3 1 400 . 1 1 71 71 TYR HD2 H 1 6.88 0.01 . 1 . . . . . . . . 3 1 401 . 1 1 71 71 TYR HE1 H 1 6.49 0.01 . 1 . . . . . . . . 3 1 402 . 1 1 71 71 TYR HE2 H 1 6.49 0.01 . 1 . . . . . . . . 3 1 403 . 1 1 72 72 ILE H H 1 8.17 0.01 . 1 . . . . . . . . 3 1 404 . 1 1 72 72 ILE HA H 1 3.59 0.01 . 1 . . . . . . . . 3 1 405 . 1 1 72 72 ILE HB H 1 1.73 0.01 . 1 . . . . . . . . 3 1 406 . 1 1 72 72 ILE HG12 H 1 .93 0.01 . 2 . . . . . . . . 3 1 407 . 1 1 72 72 ILE HG13 H 1 1.74 0.01 . 2 . . . . . . . . 3 1 408 . 1 1 72 72 ILE HG21 H 1 -.03 0.01 . 1 . . . . . . . . 3 1 409 . 1 1 72 72 ILE HG22 H 1 -.03 0.01 . 1 . . . . . . . . 3 1 410 . 1 1 72 72 ILE HG23 H 1 -.03 0.01 . 1 . . . . . . . . 3 1 411 . 1 1 72 72 ILE HD11 H 1 .54 0.01 . 1 . . . . . . . . 3 1 412 . 1 1 72 72 ILE HD12 H 1 .54 0.01 . 1 . . . . . . . . 3 1 413 . 1 1 72 72 ILE HD13 H 1 .54 0.01 . 1 . . . . . . . . 3 1 414 . 1 1 73 73 ASN H H 1 8.86 0.01 . 1 . . . . . . . . 3 1 415 . 1 1 73 73 ASN HA H 1 4.45 0.01 . 1 . . . . . . . . 3 1 416 . 1 1 73 73 ASN HB2 H 1 2.74 0.01 . 2 . . . . . . . . 3 1 417 . 1 1 73 73 ASN HB3 H 1 2.84 0.01 . 2 . . . . . . . . 3 1 418 . 1 1 74 74 GLY H H 1 7.78 0.01 . 1 . . . . . . . . 3 1 419 . 1 1 74 74 GLY HA2 H 1 3.71 0.01 . 2 . . . . . . . . 3 1 420 . 1 1 74 74 GLY HA3 H 1 4.08 0.01 . 2 . . . . . . . . 3 1 421 . 1 1 75 75 HIS H H 1 7.58 0.01 . 1 . . . . . . . . 3 1 422 . 1 1 75 75 HIS HA H 1 4.69 0.01 . 1 . . . . . . . . 3 1 423 . 1 1 75 75 HIS HB2 H 1 2.55 0.01 . 2 . . . . . . . . 3 1 424 . 1 1 75 75 HIS HB3 H 1 3.49 0.01 . 2 . . . . . . . . 3 1 425 . 1 1 75 75 HIS HD2 H 1 7.15 0.01 . 1 . . . . . . . . 3 1 426 . 1 1 75 75 HIS HE1 H 1 8.21 0.01 . 1 . . . . . . . . 3 1 427 . 1 1 76 76 GLN H H 1 7.84 0.01 . 1 . . . . . . . . 3 1 428 . 1 1 76 76 GLN HA H 1 4.46 0.01 . 1 . . . . . . . . 3 1 429 . 1 1 76 76 GLN HB2 H 1 2.08 0.01 . 2 . . . . . . . . 3 1 430 . 1 1 76 76 GLN HB3 H 1 2.24 0.01 . 2 . . . . . . . . 3 1 431 . 1 1 76 76 GLN HG2 H 1 2.44 0.01 . 2 . . . . . . . . 3 1 432 . 1 1 76 76 GLN HG3 H 1 2.52 0.01 . 2 . . . . . . . . 3 1 433 . 1 1 76 76 GLN HE21 H 1 6.92 0.01 . 2 . . . . . . . . 3 1 434 . 1 1 76 76 GLN HE22 H 1 7.6 0.01 . 2 . . . . . . . . 3 1 435 . 1 1 77 77 ALA H H 1 8.1 0.01 . 1 . . . . . . . . 3 1 436 . 1 1 77 77 ALA HA H 1 4.18 0.01 . 1 . . . . . . . . 3 1 437 . 1 1 77 77 ALA HB1 H 1 1.42 0.01 . 1 . . . . . . . . 3 1 438 . 1 1 77 77 ALA HB2 H 1 1.42 0.01 . 1 . . . . . . . . 3 1 439 . 1 1 77 77 ALA HB3 H 1 1.42 0.01 . 1 . . . . . . . . 3 1 stop_ save_