data_4425 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4425 _Entry.Title ; Solution structure of apo-biotinyl domain from acetyl coenzyme A carboxylase of Escherichia coli determined by triple-resonance NMR spectroscopy ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-09-29 _Entry.Accession_date 1999-09-30 _Entry.Last_release_date 1999-12-23 _Entry.Original_release_date 1999-12-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 E. ROBERTS . L. . 4425 2 N. SHU . . . 4425 3 M. HOWARD . J. . 4425 4 R. BROADHURST . W. . 4425 5 A. CHAPMAN-SMITH . . . 4425 6 J. WALLACE . C. . 4425 7 T. MORRIS . . . 4425 8 J. CRONAN . E. . 4425 9 R. PERHAM . N. . 4425 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4425 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 557 4425 '13C chemical shifts' 267 4425 '15N chemical shifts' 82 4425 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 1999-12-23 1999-09-29 original author . 4425 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4425 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99230195 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; SOLUTION STRUCTURES OF APO- AND HOLO-BIOTINYL DOMAINS FROM ACETYL COENZYME A CARBOXYLASE OF ESCHERICHIA COLI DETERMINED BY TRIPLE-RESONANCE NMR SPECTROSCOP ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 38 _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 5045 _Citation.Page_last 5053 _Citation.Year 1999 _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 E. ROBERTS . L. . 4425 1 2 N. SHU . . . 4425 1 3 M. HOWARD . J. . 4425 1 4 R. BROADHURST . W. . 4425 1 5 A. CHAPMAN-SMITH . . . 4425 1 6 J. WALLACE . C. . 4425 1 7 T. MORRIS . . . 4425 1 8 J. CRONAN . E. . 4425 1 9 R. PERHAM . N. . 4425 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID BIOTIN 4425 1 'BIOTINYL DOMAIN' 4425 1 'ACETYL COA CARBOXYLASE' 4425 1 'SWINGING ARM' 4425 1 'NMR SPECTROSCOPY' 4425 1 'PROTEIN STRUCTURE' 4425 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_acc _Assembly.Sf_category assembly _Assembly.Sf_framecode system_acc _Assembly.Entry_ID 4425 _Assembly.ID 1 _Assembly.Name 'ACETYL-COA CARBOXYLASE' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'fully reduced' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 6.4.1.2 _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4425 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'acc biotinyl domain' 1 $acc . . . native . . . . . 4425 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'ACETYL-COA CARBOXYLASE' system 4425 1 acc abbreviation 4425 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_acc _Entity.Sf_category entity _Entity.Sf_framecode acc _Entity.Entry_ID 4425 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'ACETYL-COA CARBOXYLASE' _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 ; AAEISGHIVRSPMVGTFYRT PSPDAKAFIEVGQKVNVGDT LCIVEAMKMMNQIEADKSGT VKAILVESGQPVEFDEPLVV IE ; _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 82 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'fully reduced' _Entity.Src_method . _Entity.Parent_entity_ID . _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 2015-11-24 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 4426 . "ACETYL-COA CARBOXYLASE" . . . . . 100.00 82 100.00 100.00 4.67e-51 . . . . 4425 1 2 no PDB 1A6X . "Structure Of The Apo-Biotin Carboxyl Carrier Protein (Apo- Bccp87) Of Escherichia Coli Acetyl-Coa Carboxylase, Nmr, 49 Structur" . . . . . 100.00 87 100.00 100.00 4.38e-51 . . . . 4425 1 3 no PDB 1BDO . "Structure Of The Biotinyl Domain Of Acetyl-Coenzyme A Carboxylase Determined By Mad Phasing" . . . . . 97.56 80 100.00 100.00 1.10e-49 . . . . 4425 1 4 no PDB 2BDO . "Solution Structure Of Holo-Biotinyl Domain From Acetyl Coenzyme A Carboxylase Of Escherichia Coli Determined By Triple-Resonanc" . . . . . 97.56 80 100.00 100.00 1.10e-49 . . . . 4425 1 5 no PDB 3BDO . "Solution Structure Of Apo-Biotinyl Domain From Acetyl Coenzyme A Carboxylase Of Escherichia Coli Determined By Triple-Resonance" . . . . . 98.78 82 100.00 100.00 2.24e-50 . . . . 4425 1 6 no PDB 4HR7 . "Crystal Structure Of Biotin Carboxyl Carrier Protein-biotin Carboxylase Complex From E.coli" . . . . . 100.00 176 100.00 100.00 9.23e-51 . . . . 4425 1 7 no DBJ BAB37550 . "acetylCoA carboxylase BCCP subunit [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 156 100.00 100.00 4.76e-51 . . . . 4425 1 8 no DBJ BAE77296 . "acetyl CoA carboxylase, BCCP subunit [Escherichia coli str. K12 substr. W3110]" . . . . . 100.00 156 100.00 100.00 4.76e-51 . . . . 4425 1 9 no DBJ BAG79060 . "acetyl-CoA carboxylase biotin carboxyl carrier protein subunit [Escherichia coli SE11]" . . . . . 100.00 156 100.00 100.00 4.76e-51 . . . . 4425 1 10 no DBJ BAI27525 . "acetyl CoA carboxylase, BCCP subunit [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 156 100.00 100.00 5.31e-51 . . . . 4425 1 11 no DBJ BAI32704 . "acetyl CoA carboxylase, BCCP subunit [Escherichia coli O103:H2 str. 12009]" . . . . . 100.00 156 100.00 100.00 4.76e-51 . . . . 4425 1 12 no EMBL CAA32933 . "unnamed protein product [Escherichia coli K-12]" . . . . . 100.00 156 100.00 100.00 4.76e-51 . . . . 4425 1 13 no EMBL CAD07894 . "biotin carboxyl carrier protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 100.00 156 98.78 100.00 1.70e-50 . . . . 4425 1 14 no EMBL CAP77706 . "biotin carboxyl carrier protein of acetyl-CoA [Escherichia coli LF82]" . . . . . 100.00 156 100.00 100.00 4.76e-51 . . . . 4425 1 15 no EMBL CAQ33581 . "biotin carboxyl carrier protein [Escherichia coli BL21(DE3)]" . . . . . 100.00 156 100.00 100.00 4.76e-51 . . . . 4425 1 16 no EMBL CAQ90726 . "acetyl CoA carboxylase, BCCP subunit [Escherichia fergusonii ATCC 35469]" . . . . . 100.00 156 100.00 100.00 4.76e-51 . . . . 4425 1 17 no GB AAA23408 . "biotin carboxyl carrier protein [Escherichia coli]" . . . . . 100.00 156 100.00 100.00 4.76e-51 . . . . 4425 1 18 no GB AAA23744 . "biotin carboxyl carrier protein (fabE) [Escherichia coli]" . . . . . 100.00 156 100.00 100.00 4.76e-51 . . . . 4425 1 19 no GB AAA23745 . "biotin carboxyl carrier protein [Escherichia coli]" . . . . . 100.00 156 100.00 100.00 4.76e-51 . . . . 4425 1 20 no GB AAA58058 . "biotin carboxyl carrier protein [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 156 100.00 100.00 4.76e-51 . . . . 4425 1 21 no GB AAC76287 . "acetyl CoA carboxylase, BCCP subunit [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 156 100.00 100.00 4.76e-51 . . . . 4425 1 22 no PIR AH0912 . "biotin carboxyl carrier protein [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" . . . . . 100.00 156 98.78 100.00 1.70e-50 . . . . 4425 1 23 no REF NP_312154 . "acetyl-CoA carboxylase biotin carboxyl carrier protein subunit [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 156 100.00 100.00 4.76e-51 . . . . 4425 1 24 no REF NP_417721 . "acetyl CoA carboxylase, BCCP subunit [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 156 100.00 100.00 4.76e-51 . . . . 4425 1 25 no REF NP_457755 . "biotin carboxyl carrier protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 100.00 156 98.78 100.00 1.70e-50 . . . . 4425 1 26 no REF NP_462289 . "acetyl-CoA carboxylase biotin carboxyl carrier protein subunit [Salmonella enterica subsp. enterica serovar Typhimurium str. LT" . . . . . 100.00 156 98.78 100.00 1.70e-50 . . . . 4425 1 27 no REF NP_709050 . "acetyl-CoA carboxylase biotin carboxyl carrier protein subunit [Shigella flexneri 2a str. 301]" . . . . . 100.00 156 100.00 100.00 4.76e-51 . . . . 4425 1 28 no SP P0ABD8 . "RecName: Full=Biotin carboxyl carrier protein of acetyl-CoA carboxylase; Short=BCCP" . . . . . 100.00 156 100.00 100.00 4.76e-51 . . . . 4425 1 29 no SP P0ABD9 . "RecName: Full=Biotin carboxyl carrier protein of acetyl-CoA carboxylase; Short=BCCP" . . . . . 100.00 156 100.00 100.00 4.76e-51 . . . . 4425 1 30 no SP P0ABE0 . "RecName: Full=Biotin carboxyl carrier protein of acetyl-CoA carboxylase; Short=BCCP" . . . . . 100.00 156 100.00 100.00 4.76e-51 . . . . 4425 1 31 no SP P0ABE1 . "RecName: Full=Biotin carboxyl carrier protein of acetyl-CoA carboxylase; Short=BCCP" . . . . . 100.00 156 100.00 100.00 4.76e-51 . . . . 4425 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ACETYL-COA CARBOXYLASE' common 4425 1 none variant 4425 1 acc abbreviation 4425 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 4425 1 2 . ALA . 4425 1 3 . GLU . 4425 1 4 . ILE . 4425 1 5 . SER . 4425 1 6 . GLY . 4425 1 7 . HIS . 4425 1 8 . ILE . 4425 1 9 . VAL . 4425 1 10 . ARG . 4425 1 11 . SER . 4425 1 12 . PRO . 4425 1 13 . MET . 4425 1 14 . VAL . 4425 1 15 . GLY . 4425 1 16 . THR . 4425 1 17 . PHE . 4425 1 18 . TYR . 4425 1 19 . ARG . 4425 1 20 . THR . 4425 1 21 . PRO . 4425 1 22 . SER . 4425 1 23 . PRO . 4425 1 24 . ASP . 4425 1 25 . ALA . 4425 1 26 . LYS . 4425 1 27 . ALA . 4425 1 28 . PHE . 4425 1 29 . ILE . 4425 1 30 . GLU . 4425 1 31 . VAL . 4425 1 32 . GLY . 4425 1 33 . GLN . 4425 1 34 . LYS . 4425 1 35 . VAL . 4425 1 36 . ASN . 4425 1 37 . VAL . 4425 1 38 . GLY . 4425 1 39 . ASP . 4425 1 40 . THR . 4425 1 41 . LEU . 4425 1 42 . CYS . 4425 1 43 . ILE . 4425 1 44 . VAL . 4425 1 45 . GLU . 4425 1 46 . ALA . 4425 1 47 . MET . 4425 1 48 . LYS . 4425 1 49 . MET . 4425 1 50 . MET . 4425 1 51 . ASN . 4425 1 52 . GLN . 4425 1 53 . ILE . 4425 1 54 . GLU . 4425 1 55 . ALA . 4425 1 56 . ASP . 4425 1 57 . LYS . 4425 1 58 . SER . 4425 1 59 . GLY . 4425 1 60 . THR . 4425 1 61 . VAL . 4425 1 62 . LYS . 4425 1 63 . ALA . 4425 1 64 . ILE . 4425 1 65 . LEU . 4425 1 66 . VAL . 4425 1 67 . GLU . 4425 1 68 . SER . 4425 1 69 . GLY . 4425 1 70 . GLN . 4425 1 71 . PRO . 4425 1 72 . VAL . 4425 1 73 . GLU . 4425 1 74 . PHE . 4425 1 75 . ASP . 4425 1 76 . GLU . 4425 1 77 . PRO . 4425 1 78 . LEU . 4425 1 79 . VAL . 4425 1 80 . VAL . 4425 1 81 . ILE . 4425 1 82 . GLU . 4425 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 4425 1 . ALA 2 2 4425 1 . GLU 3 3 4425 1 . ILE 4 4 4425 1 . SER 5 5 4425 1 . GLY 6 6 4425 1 . HIS 7 7 4425 1 . ILE 8 8 4425 1 . VAL 9 9 4425 1 . ARG 10 10 4425 1 . SER 11 11 4425 1 . PRO 12 12 4425 1 . MET 13 13 4425 1 . VAL 14 14 4425 1 . GLY 15 15 4425 1 . THR 16 16 4425 1 . PHE 17 17 4425 1 . TYR 18 18 4425 1 . ARG 19 19 4425 1 . THR 20 20 4425 1 . PRO 21 21 4425 1 . SER 22 22 4425 1 . PRO 23 23 4425 1 . ASP 24 24 4425 1 . ALA 25 25 4425 1 . LYS 26 26 4425 1 . ALA 27 27 4425 1 . PHE 28 28 4425 1 . ILE 29 29 4425 1 . GLU 30 30 4425 1 . VAL 31 31 4425 1 . GLY 32 32 4425 1 . GLN 33 33 4425 1 . LYS 34 34 4425 1 . VAL 35 35 4425 1 . ASN 36 36 4425 1 . VAL 37 37 4425 1 . GLY 38 38 4425 1 . ASP 39 39 4425 1 . THR 40 40 4425 1 . LEU 41 41 4425 1 . CYS 42 42 4425 1 . ILE 43 43 4425 1 . VAL 44 44 4425 1 . GLU 45 45 4425 1 . ALA 46 46 4425 1 . MET 47 47 4425 1 . LYS 48 48 4425 1 . MET 49 49 4425 1 . MET 50 50 4425 1 . ASN 51 51 4425 1 . GLN 52 52 4425 1 . ILE 53 53 4425 1 . GLU 54 54 4425 1 . ALA 55 55 4425 1 . ASP 56 56 4425 1 . LYS 57 57 4425 1 . SER 58 58 4425 1 . GLY 59 59 4425 1 . THR 60 60 4425 1 . VAL 61 61 4425 1 . LYS 62 62 4425 1 . ALA 63 63 4425 1 . ILE 64 64 4425 1 . LEU 65 65 4425 1 . VAL 66 66 4425 1 . GLU 67 67 4425 1 . SER 68 68 4425 1 . GLY 69 69 4425 1 . GLN 70 70 4425 1 . PRO 71 71 4425 1 . VAL 72 72 4425 1 . GLU 73 73 4425 1 . PHE 74 74 4425 1 . ASP 75 75 4425 1 . GLU 76 76 4425 1 . PRO 77 77 4425 1 . LEU 78 78 4425 1 . VAL 79 79 4425 1 . VAL 80 80 4425 1 . ILE 81 81 4425 1 . GLU 82 82 4425 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 4425 _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 $acc . 562 . . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli BL21(DE3) . . . . . . . . . . . . . PTM53 . . . . . . 4425 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 4425 _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 $acc . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . . . . . . . . 4425 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4425 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'ACETYL-COA CARBOXYLASE' '[U-100% 13C; U-100% 15N]' . . 1 $acc . . 3.0 . . mM . . . . 4425 1 2 'sodium phosphate' . . . . . . . 20 . . mM . . . . 4425 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4425 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'ACETYL-COA CARBOXYLASE' '[U-100% 15N]' . . 1 $acc . . 3.0 . . mM . . . . 4425 2 2 'sodium phosphate' . . . . . . . 20 . . mM . . . . 4425 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 4425 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'ACETYL-COA CARBOXYLASE' . . . 1 $acc . . 3.0 . . mM . . . . 4425 3 2 'sodium phosphate' . . . . . . . 20 . . mM . . . . 4425 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4425 _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 6.8 0.2 n/a 4425 1 temperature 303 1 K 4425 1 'ionic strength' 20 . mM 4425 1 pressure 1 . atm 4425 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer1 _NMR_spectrometer.Entry_ID 4425 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer2 _NMR_spectrometer.Entry_ID 4425 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4425 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer1 Bruker AMX . 500 . . . 4425 1 2 NMR_spectrometer2 Bruker AMX . 600 . . . 4425 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 4425 _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 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4425 1 2 NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4425 1 3 15N-1H-HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4425 1 4 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4425 1 5 HNHB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4425 1 6 15N-NOESY-HMQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4425 1 7 15N-TOCSY-HMQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4425 1 8 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4425 1 9 13C-NOESY-HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4425 1 10 HCCH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4425 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4425 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4425 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4425 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name 15N-1H-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4425 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4425 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNHB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4425 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name 15N-NOESY-HMQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 4425 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name 15N-TOCSY-HMQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 4425 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 4425 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name 13C-NOESY-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 4425 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name HCCH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref _Chem_shift_reference.Entry_ID 4425 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 4425 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4425 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 4425 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_chem_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4425 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_ref _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4425 1 . . 2 $sample_2 . 4425 1 . . 3 $sample_3 . 4425 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA H H 1 8.285 0.01 . 1 . . . . . . . . 4425 1 2 . 1 1 1 1 ALA HA H 1 4.331 0.01 . 1 . . . . . . . . 4425 1 3 . 1 1 1 1 ALA HB1 H 1 1.449 0.01 . 1 . . . . . . . . 4425 1 4 . 1 1 1 1 ALA HB2 H 1 1.449 0.01 . 1 . . . . . . . . 4425 1 5 . 1 1 1 1 ALA HB3 H 1 1.449 0.01 . 1 . . . . . . . . 4425 1 6 . 1 1 1 1 ALA CA C 13 52.716 0.15 . 1 . . . . . . . . 4425 1 7 . 1 1 1 1 ALA CB C 13 19.358 0.15 . 1 . . . . . . . . 4425 1 8 . 1 1 1 1 ALA N N 15 122.875 0.20 . 1 . . . . . . . . 4425 1 9 . 1 1 2 2 ALA H H 1 8.211 0.01 . 1 . . . . . . . . 4425 1 10 . 1 1 2 2 ALA HA H 1 4.306 0.01 . 1 . . . . . . . . 4425 1 11 . 1 1 2 2 ALA HB1 H 1 1.429 0.01 . 1 . . . . . . . . 4425 1 12 . 1 1 2 2 ALA HB2 H 1 1.429 0.01 . 1 . . . . . . . . 4425 1 13 . 1 1 2 2 ALA HB3 H 1 1.429 0.01 . 1 . . . . . . . . 4425 1 14 . 1 1 2 2 ALA CA C 13 52.821 0.15 . 1 . . . . . . . . 4425 1 15 . 1 1 2 2 ALA CB C 13 19.488 0.15 . 1 . . . . . . . . 4425 1 16 . 1 1 2 2 ALA N N 15 122.025 0.20 . 1 . . . . . . . . 4425 1 17 . 1 1 3 3 GLU H H 1 8.312 0.01 . 1 . . . . . . . . 4425 1 18 . 1 1 3 3 GLU HA H 1 4.354 0.01 . 1 . . . . . . . . 4425 1 19 . 1 1 3 3 GLU CA C 13 56.560 0.15 . 1 . . . . . . . . 4425 1 20 . 1 1 3 3 GLU N N 15 119.098 0.20 . 1 . . . . . . . . 4425 1 21 . 1 1 4 4 ILE H H 1 8.078 0.01 . 1 . . . . . . . . 4425 1 22 . 1 1 4 4 ILE HA H 1 4.221 0.01 . 1 . . . . . . . . 4425 1 23 . 1 1 4 4 ILE HB H 1 1.887 0.01 . 1 . . . . . . . . 4425 1 24 . 1 1 4 4 ILE HG12 H 1 1.534 0.01 . 2 . . . . . . . . 4425 1 25 . 1 1 4 4 ILE HG13 H 1 1.185 0.01 . 2 . . . . . . . . 4425 1 26 . 1 1 4 4 ILE HG21 H 1 0.906 0.01 . 1 . . . . . . . . 4425 1 27 . 1 1 4 4 ILE HG22 H 1 0.906 0.01 . 1 . . . . . . . . 4425 1 28 . 1 1 4 4 ILE HG23 H 1 0.906 0.01 . 1 . . . . . . . . 4425 1 29 . 1 1 4 4 ILE HD11 H 1 0.862 0.01 . 1 . . . . . . . . 4425 1 30 . 1 1 4 4 ILE HD12 H 1 0.862 0.01 . 1 . . . . . . . . 4425 1 31 . 1 1 4 4 ILE HD13 H 1 0.862 0.01 . 1 . . . . . . . . 4425 1 32 . 1 1 4 4 ILE CA C 13 61.468 0.15 . 1 . . . . . . . . 4425 1 33 . 1 1 4 4 ILE CB C 13 39.116 0.15 . 1 . . . . . . . . 4425 1 34 . 1 1 4 4 ILE CG1 C 13 27.473 0.15 . 1 . . . . . . . . 4425 1 35 . 1 1 4 4 ILE CG2 C 13 17.922 0.15 . 1 . . . . . . . . 4425 1 36 . 1 1 4 4 ILE CD1 C 13 13.395 0.15 . 1 . . . . . . . . 4425 1 37 . 1 1 4 4 ILE N N 15 121.338 0.20 . 1 . . . . . . . . 4425 1 38 . 1 1 5 5 SER H H 1 8.301 0.01 . 1 . . . . . . . . 4425 1 39 . 1 1 5 5 SER HA H 1 4.572 0.01 . 1 . . . . . . . . 4425 1 40 . 1 1 5 5 SER HB2 H 1 3.909 0.01 . 1 . . . . . . . . 4425 1 41 . 1 1 5 5 SER HB3 H 1 3.909 0.01 . 1 . . . . . . . . 4425 1 42 . 1 1 5 5 SER CA C 13 58.259 0.15 . 1 . . . . . . . . 4425 1 43 . 1 1 5 5 SER CB C 13 64.264 0.15 . 1 . . . . . . . . 4425 1 44 . 1 1 5 5 SER N N 15 119.407 0.20 . 1 . . . . . . . . 4425 1 45 . 1 1 6 6 GLY H H 1 8.108 0.01 . 1 . . . . . . . . 4425 1 46 . 1 1 6 6 GLY HA2 H 1 4.073 0.01 . 2 . . . . . . . . 4425 1 47 . 1 1 6 6 GLY HA3 H 1 3.997 0.01 . 2 . . . . . . . . 4425 1 48 . 1 1 6 6 GLY CA C 13 44.484 0.15 . 1 . . . . . . . . 4425 1 49 . 1 1 6 6 GLY N N 15 108.692 0.20 . 1 . . . . . . . . 4425 1 50 . 1 1 7 7 HIS H H 1 8.849 0.01 . 1 . . . . . . . . 4425 1 51 . 1 1 7 7 HIS HA H 1 4.850 0.01 . 1 . . . . . . . . 4425 1 52 . 1 1 7 7 HIS HB2 H 1 3.470 0.01 . 2 . . . . . . . . 4425 1 53 . 1 1 7 7 HIS HB3 H 1 3.166 0.01 . 2 . . . . . . . . 4425 1 54 . 1 1 7 7 HIS HD2 H 1 6.683 0.01 . 1 . . . . . . . . 4425 1 55 . 1 1 7 7 HIS HE1 H 1 8.621 0.01 . 1 . . . . . . . . 4425 1 56 . 1 1 7 7 HIS CA C 13 55.450 0.15 . 1 . . . . . . . . 4425 1 57 . 1 1 7 7 HIS CB C 13 29.421 0.15 . 1 . . . . . . . . 4425 1 58 . 1 1 7 7 HIS CD2 C 13 119.148 0.15 . 1 . . . . . . . . 4425 1 59 . 1 1 7 7 HIS CE1 C 13 137.608 0.15 . 1 . . . . . . . . 4425 1 60 . 1 1 7 7 HIS N N 15 119.098 0.20 . 1 . . . . . . . . 4425 1 61 . 1 1 8 8 ILE H H 1 8.503 0.01 . 1 . . . . . . . . 4425 1 62 . 1 1 8 8 ILE HA H 1 4.441 0.01 . 1 . . . . . . . . 4425 1 63 . 1 1 8 8 ILE HB H 1 1.680 0.01 . 1 . . . . . . . . 4425 1 64 . 1 1 8 8 ILE HG12 H 1 1.627 0.01 . 2 . . . . . . . . 4425 1 65 . 1 1 8 8 ILE HG13 H 1 0.943 0.01 . 2 . . . . . . . . 4425 1 66 . 1 1 8 8 ILE HG21 H 1 0.652 0.01 . 1 . . . . . . . . 4425 1 67 . 1 1 8 8 ILE HG22 H 1 0.652 0.01 . 1 . . . . . . . . 4425 1 68 . 1 1 8 8 ILE HG23 H 1 0.652 0.01 . 1 . . . . . . . . 4425 1 69 . 1 1 8 8 ILE HD11 H 1 0.795 0.01 . 1 . . . . . . . . 4425 1 70 . 1 1 8 8 ILE HD12 H 1 0.795 0.01 . 1 . . . . . . . . 4425 1 71 . 1 1 8 8 ILE HD13 H 1 0.795 0.01 . 1 . . . . . . . . 4425 1 72 . 1 1 8 8 ILE CA C 13 60.796 0.15 . 1 . . . . . . . . 4425 1 73 . 1 1 8 8 ILE CB C 13 39.353 0.15 . 1 . . . . . . . . 4425 1 74 . 1 1 8 8 ILE CG1 C 13 28.416 0.15 . 1 . . . . . . . . 4425 1 75 . 1 1 8 8 ILE CG2 C 13 18.709 0.15 . 1 . . . . . . . . 4425 1 76 . 1 1 8 8 ILE CD1 C 13 13.405 0.15 . 1 . . . . . . . . 4425 1 77 . 1 1 8 8 ILE N N 15 127.555 0.20 . 1 . . . . . . . . 4425 1 78 . 1 1 9 9 VAL H H 1 9.026 0.01 . 1 . . . . . . . . 4425 1 79 . 1 1 9 9 VAL HA H 1 4.100 0.01 . 1 . . . . . . . . 4425 1 80 . 1 1 9 9 VAL HB H 1 1.957 0.01 . 1 . . . . . . . . 4425 1 81 . 1 1 9 9 VAL HG11 H 1 1.039 0.01 . 2 . . . . . . . . 4425 1 82 . 1 1 9 9 VAL HG12 H 1 1.039 0.01 . 2 . . . . . . . . 4425 1 83 . 1 1 9 9 VAL HG13 H 1 1.039 0.01 . 2 . . . . . . . . 4425 1 84 . 1 1 9 9 VAL HG21 H 1 0.890 0.01 . 2 . . . . . . . . 4425 1 85 . 1 1 9 9 VAL HG22 H 1 0.890 0.01 . 2 . . . . . . . . 4425 1 86 . 1 1 9 9 VAL HG23 H 1 0.890 0.01 . 2 . . . . . . . . 4425 1 87 . 1 1 9 9 VAL CA C 13 62.474 0.15 . 1 . . . . . . . . 4425 1 88 . 1 1 9 9 VAL CB C 13 32.726 0.15 . 1 . . . . . . . . 4425 1 89 . 1 1 9 9 VAL CG1 C 13 20.928 0.15 . 2 . . . . . . . . 4425 1 90 . 1 1 9 9 VAL CG2 C 13 20.585 0.15 . 2 . . . . . . . . 4425 1 91 . 1 1 9 9 VAL N N 15 128.048 0.20 . 1 . . . . . . . . 4425 1 92 . 1 1 10 10 ARG H H 1 8.843 0.01 . 1 . . . . . . . . 4425 1 93 . 1 1 10 10 ARG HA H 1 4.824 0.01 . 1 . . . . . . . . 4425 1 94 . 1 1 10 10 ARG HB2 H 1 1.415 0.01 . 2 . . . . . . . . 4425 1 95 . 1 1 10 10 ARG HB3 H 1 1.130 0.01 . 2 . . . . . . . . 4425 1 96 . 1 1 10 10 ARG HG2 H 1 1.407 0.01 . 2 . . . . . . . . 4425 1 97 . 1 1 10 10 ARG HG3 H 1 0.931 0.01 . 2 . . . . . . . . 4425 1 98 . 1 1 10 10 ARG HD2 H 1 3.022 0.01 . 2 . . . . . . . . 4425 1 99 . 1 1 10 10 ARG HD3 H 1 2.953 0.01 . 2 . . . . . . . . 4425 1 100 . 1 1 10 10 ARG CA C 13 54.376 0.15 . 1 . . . . . . . . 4425 1 101 . 1 1 10 10 ARG CB C 13 33.104 0.15 . 1 . . . . . . . . 4425 1 102 . 1 1 10 10 ARG CG C 13 29.960 0.15 . 1 . . . . . . . . 4425 1 103 . 1 1 10 10 ARG CD C 13 42.964 0.15 . 1 . . . . . . . . 4425 1 104 . 1 1 10 10 ARG N N 15 128.28 0.20 . 1 . . . . . . . . 4425 1 105 . 1 1 11 11 SER H H 1 8.516 0.01 . 1 . . . . . . . . 4425 1 106 . 1 1 11 11 SER HA H 1 4.538 0.01 . 1 . . . . . . . . 4425 1 107 . 1 1 11 11 SER HB2 H 1 4.536 0.01 . 2 . . . . . . . . 4425 1 108 . 1 1 11 11 SER HB3 H 1 3.833 0.01 . 2 . . . . . . . . 4425 1 109 . 1 1 11 11 SER CA C 13 56.315 0.15 . 1 . . . . . . . . 4425 1 110 . 1 1 11 11 SER CB C 13 64.786 0.15 . 1 . . . . . . . . 4425 1 111 . 1 1 11 11 SER N N 15 112.687 0.20 . 1 . . . . . . . . 4425 1 112 . 1 1 12 12 PRO HA H 1 4.879 0.01 . 1 . . . . . . . . 4425 1 113 . 1 1 12 12 PRO HB2 H 1 2.390 0.01 . 2 . . . . . . . . 4425 1 114 . 1 1 12 12 PRO HB3 H 1 2.301 0.01 . 2 . . . . . . . . 4425 1 115 . 1 1 12 12 PRO HG2 H 1 2.274 0.01 . 2 . . . . . . . . 4425 1 116 . 1 1 12 12 PRO HG3 H 1 1.897 0.01 . 2 . . . . . . . . 4425 1 117 . 1 1 12 12 PRO HD2 H 1 4.136 0.01 . 2 . . . . . . . . 4425 1 118 . 1 1 12 12 PRO HD3 H 1 3.813 0.01 . 2 . . . . . . . . 4425 1 119 . 1 1 12 12 PRO CA C 13 63.555 0.15 . 1 . . . . . . . . 4425 1 120 . 1 1 12 12 PRO CB C 13 32.125 0.15 . 1 . . . . . . . . 4425 1 121 . 1 1 12 12 PRO CG C 13 26.697 0.15 . 1 . . . . . . . . 4425 1 122 . 1 1 12 12 PRO CD C 13 50.886 0.15 . 1 . . . . . . . . 4425 1 123 . 1 1 13 13 MET H H 1 7.847 0.01 . 1 . . . . . . . . 4425 1 124 . 1 1 13 13 MET HA H 1 4.988 0.01 . 1 . . . . . . . . 4425 1 125 . 1 1 13 13 MET HB2 H 1 2.267 0.01 . 2 . . . . . . . . 4425 1 126 . 1 1 13 13 MET HB3 H 1 2.022 0.01 . 2 . . . . . . . . 4425 1 127 . 1 1 13 13 MET HG2 H 1 2.256 0.01 . 2 . . . . . . . . 4425 1 128 . 1 1 13 13 MET HG3 H 1 2.161 0.01 . 2 . . . . . . . . 4425 1 129 . 1 1 13 13 MET CA C 13 55.420 0.15 . 1 . . . . . . . . 4425 1 130 . 1 1 13 13 MET CB C 13 35.193 0.15 . 1 . . . . . . . . 4425 1 131 . 1 1 13 13 MET CG C 13 30.564 0.15 . 1 . . . . . . . . 4425 1 132 . 1 1 13 13 MET N N 15 114.323 0.20 . 1 . . . . . . . . 4425 1 133 . 1 1 14 14 VAL H H 1 8.172 0.01 . 1 . . . . . . . . 4425 1 134 . 1 1 14 14 VAL HA H 1 4.410 0.01 . 1 . . . . . . . . 4425 1 135 . 1 1 14 14 VAL HB H 1 2.044 0.01 . 1 . . . . . . . . 4425 1 136 . 1 1 14 14 VAL HG11 H 1 1.252 0.01 . 2 . . . . . . . . 4425 1 137 . 1 1 14 14 VAL HG12 H 1 1.252 0.01 . 2 . . . . . . . . 4425 1 138 . 1 1 14 14 VAL HG13 H 1 1.252 0.01 . 2 . . . . . . . . 4425 1 139 . 1 1 14 14 VAL HG21 H 1 1.150 0.01 . 2 . . . . . . . . 4425 1 140 . 1 1 14 14 VAL HG22 H 1 1.150 0.01 . 2 . . . . . . . . 4425 1 141 . 1 1 14 14 VAL HG23 H 1 1.150 0.01 . 2 . . . . . . . . 4425 1 142 . 1 1 14 14 VAL CA C 13 61.815 0.15 . 1 . . . . . . . . 4425 1 143 . 1 1 14 14 VAL CB C 13 32.989 0.15 . 1 . . . . . . . . 4425 1 144 . 1 1 14 14 VAL CG1 C 13 23.124 0.15 . 2 . . . . . . . . 4425 1 145 . 1 1 14 14 VAL CG2 C 13 21.444 0.15 . 2 . . . . . . . . 4425 1 146 . 1 1 14 14 VAL N N 15 120.807 0.20 . 1 . . . . . . . . 4425 1 147 . 1 1 15 15 GLY H H 1 8.010 0.01 . 1 . . . . . . . . 4425 1 148 . 1 1 15 15 GLY HA2 H 1 4.244 0.01 . 1 . . . . . . . . 4425 1 149 . 1 1 15 15 GLY HA3 H 1 4.244 0.01 . 1 . . . . . . . . 4425 1 150 . 1 1 15 15 GLY CA C 13 46.548 0.15 . 1 . . . . . . . . 4425 1 151 . 1 1 15 15 GLY N N 15 112.139 0.20 . 1 . . . . . . . . 4425 1 152 . 1 1 16 16 THR H H 1 9.082 0.01 . 1 . . . . . . . . 4425 1 153 . 1 1 16 16 THR HA H 1 4.729 0.01 . 1 . . . . . . . . 4425 1 154 . 1 1 16 16 THR HB H 1 4.040 0.01 . 1 . . . . . . . . 4425 1 155 . 1 1 16 16 THR HG21 H 1 0.817 0.01 . 1 . . . . . . . . 4425 1 156 . 1 1 16 16 THR HG22 H 1 0.817 0.01 . 1 . . . . . . . . 4425 1 157 . 1 1 16 16 THR HG23 H 1 0.817 0.01 . 1 . . . . . . . . 4425 1 158 . 1 1 16 16 THR CA C 13 62.967 0.15 . 1 . . . . . . . . 4425 1 159 . 1 1 16 16 THR CB C 13 70.499 0.15 . 1 . . . . . . . . 4425 1 160 . 1 1 16 16 THR CG2 C 13 21.660 0.15 . 1 . . . . . . . . 4425 1 161 . 1 1 16 16 THR N N 15 119.711 0.20 . 1 . . . . . . . . 4425 1 162 . 1 1 17 17 PHE H H 1 8.798 0.01 . 1 . . . . . . . . 4425 1 163 . 1 1 17 17 PHE HA H 1 5.004 0.01 . 1 . . . . . . . . 4425 1 164 . 1 1 17 17 PHE HB2 H 1 3.134 0.01 . 2 . . . . . . . . 4425 1 165 . 1 1 17 17 PHE HB3 H 1 2.995 0.01 . 2 . . . . . . . . 4425 1 166 . 1 1 17 17 PHE HD1 H 1 7.034 0.01 . 1 . . . . . . . . 4425 1 167 . 1 1 17 17 PHE HD2 H 1 7.034 0.01 . 1 . . . . . . . . 4425 1 168 . 1 1 17 17 PHE HE1 H 1 7.321 0.01 . 1 . . . . . . . . 4425 1 169 . 1 1 17 17 PHE HE2 H 1 7.321 0.01 . 1 . . . . . . . . 4425 1 170 . 1 1 17 17 PHE HZ H 1 6.872 0.01 . 1 . . . . . . . . 4425 1 171 . 1 1 17 17 PHE CA C 13 58.116 0.15 . 1 . . . . . . . . 4425 1 172 . 1 1 17 17 PHE CB C 13 42.399 0.15 . 1 . . . . . . . . 4425 1 173 . 1 1 17 17 PHE CD1 C 13 131.901 0.15 . 1 . . . . . . . . 4425 1 174 . 1 1 17 17 PHE CD2 C 13 131.901 0.15 . 1 . . . . . . . . 4425 1 175 . 1 1 17 17 PHE CE1 C 13 131.725 0.15 . 1 . . . . . . . . 4425 1 176 . 1 1 17 17 PHE CE2 C 13 131.725 0.15 . 1 . . . . . . . . 4425 1 177 . 1 1 17 17 PHE CZ C 13 127.373 0.15 . 1 . . . . . . . . 4425 1 178 . 1 1 17 17 PHE N N 15 129.107 0.20 . 1 . . . . . . . . 4425 1 179 . 1 1 18 18 TYR H H 1 8.912 0.01 . 1 . . . . . . . . 4425 1 180 . 1 1 18 18 TYR HA H 1 4.859 0.01 . 1 . . . . . . . . 4425 1 181 . 1 1 18 18 TYR HB2 H 1 3.271 0.01 . 2 . . . . . . . . 4425 1 182 . 1 1 18 18 TYR HB3 H 1 2.494 0.01 . 2 . . . . . . . . 4425 1 183 . 1 1 18 18 TYR HD1 H 1 7.079 0.01 . 1 . . . . . . . . 4425 1 184 . 1 1 18 18 TYR HD2 H 1 7.079 0.01 . 1 . . . . . . . . 4425 1 185 . 1 1 18 18 TYR HE1 H 1 6.816 0.01 . 1 . . . . . . . . 4425 1 186 . 1 1 18 18 TYR HE2 H 1 6.816 0.01 . 1 . . . . . . . . 4425 1 187 . 1 1 18 18 TYR CA C 13 58.349 0.15 . 1 . . . . . . . . 4425 1 188 . 1 1 18 18 TYR CB C 13 43.288 0.15 . 1 . . . . . . . . 4425 1 189 . 1 1 18 18 TYR CD1 C 13 133.257 0.15 . 1 . . . . . . . . 4425 1 190 . 1 1 18 18 TYR CD2 C 13 133.257 0.15 . 1 . . . . . . . . 4425 1 191 . 1 1 18 18 TYR CE1 C 13 117.834 0.15 . 1 . . . . . . . . 4425 1 192 . 1 1 18 18 TYR CE2 C 13 117.834 0.15 . 1 . . . . . . . . 4425 1 193 . 1 1 18 18 TYR N N 15 122.123 0.20 . 1 . . . . . . . . 4425 1 194 . 1 1 19 19 ARG H H 1 8.565 0.01 . 1 . . . . . . . . 4425 1 195 . 1 1 19 19 ARG HA H 1 4.264 0.01 . 1 . . . . . . . . 4425 1 196 . 1 1 19 19 ARG HB2 H 1 2.214 0.01 . 2 . . . . . . . . 4425 1 197 . 1 1 19 19 ARG HB3 H 1 2.083 0.01 . 2 . . . . . . . . 4425 1 198 . 1 1 19 19 ARG HG2 H 1 2.314 0.01 . 2 . . . . . . . . 4425 1 199 . 1 1 19 19 ARG HG3 H 1 1.830 0.01 . 2 . . . . . . . . 4425 1 200 . 1 1 19 19 ARG HD2 H 1 3.862 0.01 . 2 . . . . . . . . 4425 1 201 . 1 1 19 19 ARG HD3 H 1 3.494 0.01 . 2 . . . . . . . . 4425 1 202 . 1 1 19 19 ARG CA C 13 55.633 0.15 . 1 . . . . . . . . 4425 1 203 . 1 1 19 19 ARG CB C 13 31.824 0.15 . 1 . . . . . . . . 4425 1 204 . 1 1 19 19 ARG CG C 13 27.168 0.15 . 1 . . . . . . . . 4425 1 205 . 1 1 19 19 ARG CD C 13 42.035 0.15 . 1 . . . . . . . . 4425 1 206 . 1 1 19 19 ARG N N 15 117.199 0.20 . 1 . . . . . . . . 4425 1 207 . 1 1 20 20 THR H H 1 7.556 0.01 . 1 . . . . . . . . 4425 1 208 . 1 1 20 20 THR HA H 1 4.446 0.01 . 1 . . . . . . . . 4425 1 209 . 1 1 20 20 THR HB H 1 4.093 0.01 . 1 . . . . . . . . 4425 1 210 . 1 1 20 20 THR HG21 H 1 1.042 0.01 . 1 . . . . . . . . 4425 1 211 . 1 1 20 20 THR HG22 H 1 1.042 0.01 . 1 . . . . . . . . 4425 1 212 . 1 1 20 20 THR HG23 H 1 1.042 0.01 . 1 . . . . . . . . 4425 1 213 . 1 1 20 20 THR CA C 13 57.099 0.15 . 1 . . . . . . . . 4425 1 214 . 1 1 20 20 THR CB C 13 70.039 0.15 . 1 . . . . . . . . 4425 1 215 . 1 1 20 20 THR CG2 C 13 21.858 0.15 . 1 . . . . . . . . 4425 1 216 . 1 1 20 20 THR N N 15 108.607 0.20 . 1 . . . . . . . . 4425 1 217 . 1 1 21 21 PRO HA H 1 4.315 0.01 . 1 . . . . . . . . 4425 1 218 . 1 1 21 21 PRO HB2 H 1 2.288 0.01 . 2 . . . . . . . . 4425 1 219 . 1 1 21 21 PRO HB3 H 1 2.053 0.01 . 2 . . . . . . . . 4425 1 220 . 1 1 21 21 PRO HG2 H 1 1.907 0.01 . 2 . . . . . . . . 4425 1 221 . 1 1 21 21 PRO HG3 H 1 1.769 0.01 . 2 . . . . . . . . 4425 1 222 . 1 1 21 21 PRO HD2 H 1 3.509 0.01 . 2 . . . . . . . . 4425 1 223 . 1 1 21 21 PRO HD3 H 1 2.341 0.01 . 2 . . . . . . . . 4425 1 224 . 1 1 21 21 PRO CA C 13 63.837 0.15 . 1 . . . . . . . . 4425 1 225 . 1 1 21 21 PRO CB C 13 31.766 0.15 . 1 . . . . . . . . 4425 1 226 . 1 1 21 21 PRO CG C 13 26.608 0.15 . 1 . . . . . . . . 4425 1 227 . 1 1 21 21 PRO CD C 13 49.977 0.15 . 1 . . . . . . . . 4425 1 228 . 1 1 22 22 SER H H 1 7.179 0.01 . 1 . . . . . . . . 4425 1 229 . 1 1 22 22 SER HA H 1 4.646 0.01 . 1 . . . . . . . . 4425 1 230 . 1 1 22 22 SER HB2 H 1 3.984 0.01 . 2 . . . . . . . . 4425 1 231 . 1 1 22 22 SER HB3 H 1 3.789 0.01 . 2 . . . . . . . . 4425 1 232 . 1 1 22 22 SER CA C 13 56.750 0.15 . 1 . . . . . . . . 4425 1 233 . 1 1 22 22 SER CB C 13 63.257 0.15 . 1 . . . . . . . . 4425 1 234 . 1 1 22 22 SER N N 15 111.875 0.20 . 1 . . . . . . . . 4425 1 235 . 1 1 23 23 PRO HA H 1 4.327 0.01 . 1 . . . . . . . . 4425 1 236 . 1 1 23 23 PRO HB2 H 1 2.404 0.01 . 2 . . . . . . . . 4425 1 237 . 1 1 23 23 PRO HB3 H 1 1.907 0.01 . 2 . . . . . . . . 4425 1 238 . 1 1 23 23 PRO HG2 H 1 2.071 0.01 . 2 . . . . . . . . 4425 1 239 . 1 1 23 23 PRO HG3 H 1 1.933 0.01 . 2 . . . . . . . . 4425 1 240 . 1 1 23 23 PRO CA C 13 65.748 0.15 . 1 . . . . . . . . 4425 1 241 . 1 1 23 23 PRO CB C 13 32.125 0.15 . 1 . . . . . . . . 4425 1 242 . 1 1 23 23 PRO CG C 13 27.768 0.15 . 1 . . . . . . . . 4425 1 243 . 1 1 24 24 ASP H H 1 8.300 0.01 . 1 . . . . . . . . 4425 1 244 . 1 1 24 24 ASP HA H 1 4.666 0.01 . 1 . . . . . . . . 4425 1 245 . 1 1 24 24 ASP HB2 H 1 2.735 0.01 . 1 . . . . . . . . 4425 1 246 . 1 1 24 24 ASP HB3 H 1 2.735 0.01 . 1 . . . . . . . . 4425 1 247 . 1 1 24 24 ASP CA C 13 53.768 0.15 . 1 . . . . . . . . 4425 1 248 . 1 1 24 24 ASP CB C 13 40.706 0.15 . 1 . . . . . . . . 4425 1 249 . 1 1 24 24 ASP N N 15 113.794 0.20 . 1 . . . . . . . . 4425 1 250 . 1 1 25 25 ALA H H 1 7.353 0.01 . 1 . . . . . . . . 4425 1 251 . 1 1 25 25 ALA HA H 1 4.538 0.01 . 1 . . . . . . . . 4425 1 252 . 1 1 25 25 ALA HB1 H 1 1.357 0.01 . 1 . . . . . . . . 4425 1 253 . 1 1 25 25 ALA HB2 H 1 1.357 0.01 . 1 . . . . . . . . 4425 1 254 . 1 1 25 25 ALA HB3 H 1 1.357 0.01 . 1 . . . . . . . . 4425 1 255 . 1 1 25 25 ALA CA C 13 51.037 0.15 . 1 . . . . . . . . 4425 1 256 . 1 1 25 25 ALA CB C 13 22.333 0.15 . 1 . . . . . . . . 4425 1 257 . 1 1 25 25 ALA N N 15 122.675 0.20 . 1 . . . . . . . . 4425 1 258 . 1 1 26 26 LYS H H 1 8.073 0.01 . 1 . . . . . . . . 4425 1 259 . 1 1 26 26 LYS HA H 1 4.205 0.01 . 1 . . . . . . . . 4425 1 260 . 1 1 26 26 LYS HG2 H 1 1.547 0.01 . 1 . . . . . . . . 4425 1 261 . 1 1 26 26 LYS HG3 H 1 1.547 0.01 . 1 . . . . . . . . 4425 1 262 . 1 1 26 26 LYS HD2 H 1 1.742 0.01 . 1 . . . . . . . . 4425 1 263 . 1 1 26 26 LYS HD3 H 1 1.742 0.01 . 1 . . . . . . . . 4425 1 264 . 1 1 26 26 LYS HE2 H 1 3.086 0.01 . 1 . . . . . . . . 4425 1 265 . 1 1 26 26 LYS HE3 H 1 3.086 0.01 . 1 . . . . . . . . 4425 1 266 . 1 1 26 26 LYS CA C 13 56.008 0.15 . 1 . . . . . . . . 4425 1 267 . 1 1 26 26 LYS CG C 13 24.744 0.15 . 1 . . . . . . . . 4425 1 268 . 1 1 26 26 LYS CD C 13 29.212 0.15 . 1 . . . . . . . . 4425 1 269 . 1 1 26 26 LYS CE C 13 42.346 0.15 . 1 . . . . . . . . 4425 1 270 . 1 1 26 26 LYS N N 15 118.575 0.20 . 1 . . . . . . . . 4425 1 271 . 1 1 27 27 ALA H H 1 8.471 0.01 . 1 . . . . . . . . 4425 1 272 . 1 1 27 27 ALA HA H 1 4.034 0.01 . 1 . . . . . . . . 4425 1 273 . 1 1 27 27 ALA HB1 H 1 1.523 0.01 . 1 . . . . . . . . 4425 1 274 . 1 1 27 27 ALA HB2 H 1 1.523 0.01 . 1 . . . . . . . . 4425 1 275 . 1 1 27 27 ALA HB3 H 1 1.523 0.01 . 1 . . . . . . . . 4425 1 276 . 1 1 27 27 ALA CA C 13 52.493 0.15 . 1 . . . . . . . . 4425 1 277 . 1 1 27 27 ALA CB C 13 19.388 0.15 . 1 . . . . . . . . 4425 1 278 . 1 1 27 27 ALA N N 15 122.664 0.20 . 1 . . . . . . . . 4425 1 279 . 1 1 28 28 PHE H H 1 7.448 0.01 . 1 . . . . . . . . 4425 1 280 . 1 1 28 28 PHE HA H 1 4.260 0.01 . 1 . . . . . . . . 4425 1 281 . 1 1 28 28 PHE HB2 H 1 3.445 0.01 . 2 . . . . . . . . 4425 1 282 . 1 1 28 28 PHE HB3 H 1 2.680 0.01 . 2 . . . . . . . . 4425 1 283 . 1 1 28 28 PHE HD1 H 1 7.209 0.01 . 1 . . . . . . . . 4425 1 284 . 1 1 28 28 PHE HD2 H 1 7.209 0.01 . 1 . . . . . . . . 4425 1 285 . 1 1 28 28 PHE HE1 H 1 7.141 0.01 . 1 . . . . . . . . 4425 1 286 . 1 1 28 28 PHE HE2 H 1 7.141 0.01 . 1 . . . . . . . . 4425 1 287 . 1 1 28 28 PHE CA C 13 61.823 0.15 . 1 . . . . . . . . 4425 1 288 . 1 1 28 28 PHE CB C 13 40.410 0.15 . 1 . . . . . . . . 4425 1 289 . 1 1 28 28 PHE CD1 C 13 132.217 0.15 . 1 . . . . . . . . 4425 1 290 . 1 1 28 28 PHE CD2 C 13 132.217 0.15 . 1 . . . . . . . . 4425 1 291 . 1 1 28 28 PHE CE1 C 13 130.797 0.15 . 1 . . . . . . . . 4425 1 292 . 1 1 28 28 PHE CE2 C 13 130.797 0.15 . 1 . . . . . . . . 4425 1 293 . 1 1 28 28 PHE N N 15 117.058 0.20 . 1 . . . . . . . . 4425 1 294 . 1 1 29 29 ILE H H 1 7.677 0.01 . 1 . . . . . . . . 4425 1 295 . 1 1 29 29 ILE HA H 1 5.229 0.01 . 1 . . . . . . . . 4425 1 296 . 1 1 29 29 ILE HB H 1 1.780 0.01 . 1 . . . . . . . . 4425 1 297 . 1 1 29 29 ILE HG12 H 1 1.733 0.01 . 2 . . . . . . . . 4425 1 298 . 1 1 29 29 ILE HG13 H 1 1.571 0.01 . 2 . . . . . . . . 4425 1 299 . 1 1 29 29 ILE HG21 H 1 1.129 0.01 . 1 . . . . . . . . 4425 1 300 . 1 1 29 29 ILE HG22 H 1 1.129 0.01 . 1 . . . . . . . . 4425 1 301 . 1 1 29 29 ILE HG23 H 1 1.129 0.01 . 1 . . . . . . . . 4425 1 302 . 1 1 29 29 ILE HD11 H 1 1.001 0.01 . 1 . . . . . . . . 4425 1 303 . 1 1 29 29 ILE HD12 H 1 1.001 0.01 . 1 . . . . . . . . 4425 1 304 . 1 1 29 29 ILE HD13 H 1 1.001 0.01 . 1 . . . . . . . . 4425 1 305 . 1 1 29 29 ILE CA C 13 58.576 0.15 . 1 . . . . . . . . 4425 1 306 . 1 1 29 29 ILE CB C 13 44.454 0.15 . 1 . . . . . . . . 4425 1 307 . 1 1 29 29 ILE CG1 C 13 25.687 0.15 . 1 . . . . . . . . 4425 1 308 . 1 1 29 29 ILE CG2 C 13 20.080 0.15 . 1 . . . . . . . . 4425 1 309 . 1 1 29 29 ILE CD1 C 13 16.422 0.15 . 1 . . . . . . . . 4425 1 310 . 1 1 29 29 ILE N N 15 105.377 0.20 . 1 . . . . . . . . 4425 1 311 . 1 1 30 30 GLU H H 1 7.297 0.01 . 1 . . . . . . . . 4425 1 312 . 1 1 30 30 GLU HA H 1 4.594 0.01 . 1 . . . . . . . . 4425 1 313 . 1 1 30 30 GLU HB2 H 1 2.180 0.01 . 2 . . . . . . . . 4425 1 314 . 1 1 30 30 GLU HB3 H 1 1.763 0.01 . 2 . . . . . . . . 4425 1 315 . 1 1 30 30 GLU HG2 H 1 2.427 0.01 . 2 . . . . . . . . 4425 1 316 . 1 1 30 30 GLU HG3 H 1 2.360 0.01 . 2 . . . . . . . . 4425 1 317 . 1 1 30 30 GLU CA C 13 53.850 0.15 . 1 . . . . . . . . 4425 1 318 . 1 1 30 30 GLU CB C 13 33.497 0.15 . 1 . . . . . . . . 4425 1 319 . 1 1 30 30 GLU CG C 13 34.827 0.15 . 1 . . . . . . . . 4425 1 320 . 1 1 30 30 GLU N N 15 116.397 0.20 . 1 . . . . . . . . 4425 1 321 . 1 1 31 31 VAL H H 1 9.075 0.01 . 1 . . . . . . . . 4425 1 322 . 1 1 31 31 VAL HA H 1 3.448 0.01 . 1 . . . . . . . . 4425 1 323 . 1 1 31 31 VAL HB H 1 2.051 0.01 . 1 . . . . . . . . 4425 1 324 . 1 1 31 31 VAL HG11 H 1 1.073 0.01 . 2 . . . . . . . . 4425 1 325 . 1 1 31 31 VAL HG12 H 1 1.073 0.01 . 2 . . . . . . . . 4425 1 326 . 1 1 31 31 VAL HG13 H 1 1.073 0.01 . 2 . . . . . . . . 4425 1 327 . 1 1 31 31 VAL HG21 H 1 1.013 0.01 . 2 . . . . . . . . 4425 1 328 . 1 1 31 31 VAL HG22 H 1 1.013 0.01 . 2 . . . . . . . . 4425 1 329 . 1 1 31 31 VAL HG23 H 1 1.013 0.01 . 2 . . . . . . . . 4425 1 330 . 1 1 31 31 VAL CA C 13 66.244 0.15 . 1 . . . . . . . . 4425 1 331 . 1 1 31 31 VAL CB C 13 31.526 0.15 . 1 . . . . . . . . 4425 1 332 . 1 1 31 31 VAL CG1 C 13 23.105 0.15 . 2 . . . . . . . . 4425 1 333 . 1 1 31 31 VAL CG2 C 13 21.741 0.15 . 2 . . . . . . . . 4425 1 334 . 1 1 31 31 VAL N N 15 121.407 0.20 . 1 . . . . . . . . 4425 1 335 . 1 1 32 32 GLY H H 1 9.326 0.01 . 1 . . . . . . . . 4425 1 336 . 1 1 32 32 GLY HA2 H 1 4.529 0.01 . 2 . . . . . . . . 4425 1 337 . 1 1 32 32 GLY HA3 H 1 3.615 0.01 . 2 . . . . . . . . 4425 1 338 . 1 1 32 32 GLY CA C 13 44.895 0.15 . 1 . . . . . . . . 4425 1 339 . 1 1 32 32 GLY N N 15 115.734 0.20 . 1 . . . . . . . . 4425 1 340 . 1 1 33 33 GLN H H 1 7.903 0.01 . 1 . . . . . . . . 4425 1 341 . 1 1 33 33 GLN HA H 1 4.447 0.01 . 1 . . . . . . . . 4425 1 342 . 1 1 33 33 GLN HB2 H 1 2.453 0.01 . 2 . . . . . . . . 4425 1 343 . 1 1 33 33 GLN HB3 H 1 2.121 0.01 . 2 . . . . . . . . 4425 1 344 . 1 1 33 33 GLN HG2 H 1 2.659 0.01 . 2 . . . . . . . . 4425 1 345 . 1 1 33 33 GLN HG3 H 1 2.505 0.01 . 2 . . . . . . . . 4425 1 346 . 1 1 33 33 GLN HE21 H 1 7.772 0.01 . 2 . . . . . . . . 4425 1 347 . 1 1 33 33 GLN HE22 H 1 7.105 0.01 . 2 . . . . . . . . 4425 1 348 . 1 1 33 33 GLN CA C 13 56.400 0.15 . 1 . . . . . . . . 4425 1 349 . 1 1 33 33 GLN CB C 13 31.592 0.15 . 1 . . . . . . . . 4425 1 350 . 1 1 33 33 GLN CG C 13 33.884 0.15 . 1 . . . . . . . . 4425 1 351 . 1 1 33 33 GLN N N 15 120.988 0.20 . 1 . . . . . . . . 4425 1 352 . 1 1 33 33 GLN NE2 N 15 111.855 0.20 . 1 . . . . . . . . 4425 1 353 . 1 1 34 34 LYS H H 1 8.759 0.01 . 1 . . . . . . . . 4425 1 354 . 1 1 34 34 LYS HA H 1 5.000 0.01 . 1 . . . . . . . . 4425 1 355 . 1 1 34 34 LYS HB2 H 1 1.885 0.01 . 1 . . . . . . . . 4425 1 356 . 1 1 34 34 LYS HB3 H 1 1.885 0.01 . 1 . . . . . . . . 4425 1 357 . 1 1 34 34 LYS HG2 H 1 1.561 0.01 . 2 . . . . . . . . 4425 1 358 . 1 1 34 34 LYS HG3 H 1 1.503 0.01 . 2 . . . . . . . . 4425 1 359 . 1 1 34 34 LYS HD2 H 1 1.741 0.01 . 1 . . . . . . . . 4425 1 360 . 1 1 34 34 LYS HD3 H 1 1.741 0.01 . 1 . . . . . . . . 4425 1 361 . 1 1 34 34 LYS HE2 H 1 3.049 0.01 . 1 . . . . . . . . 4425 1 362 . 1 1 34 34 LYS HE3 H 1 3.049 0.01 . 1 . . . . . . . . 4425 1 363 . 1 1 34 34 LYS CA C 13 56.390 0.15 . 1 . . . . . . . . 4425 1 364 . 1 1 34 34 LYS CB C 13 32.929 0.15 . 1 . . . . . . . . 4425 1 365 . 1 1 34 34 LYS CG C 13 25.348 0.15 . 1 . . . . . . . . 4425 1 366 . 1 1 34 34 LYS CD C 13 29.141 0.15 . 1 . . . . . . . . 4425 1 367 . 1 1 34 34 LYS CE C 13 42.440 0.15 . 1 . . . . . . . . 4425 1 368 . 1 1 34 34 LYS N N 15 124.775 0.20 . . . . . . . . . . 4425 1 369 . 1 1 35 35 VAL H H 1 9.257 0.01 . 1 . . . . . . . . 4425 1 370 . 1 1 35 35 VAL HA H 1 4.873 0.01 . 1 . . . . . . . . 4425 1 371 . 1 1 35 35 VAL HB H 1 2.200 0.01 . 1 . . . . . . . . 4425 1 372 . 1 1 35 35 VAL HG11 H 1 0.944 0.01 . 2 . . . . . . . . 4425 1 373 . 1 1 35 35 VAL HG12 H 1 0.944 0.01 . 2 . . . . . . . . 4425 1 374 . 1 1 35 35 VAL HG13 H 1 0.944 0.01 . 2 . . . . . . . . 4425 1 375 . 1 1 35 35 VAL HG21 H 1 0.867 0.01 . 2 . . . . . . . . 4425 1 376 . 1 1 35 35 VAL HG22 H 1 0.867 0.01 . 2 . . . . . . . . 4425 1 377 . 1 1 35 35 VAL HG23 H 1 0.867 0.01 . 2 . . . . . . . . 4425 1 378 . 1 1 35 35 VAL CA C 13 59.144 0.15 . 1 . . . . . . . . 4425 1 379 . 1 1 35 35 VAL CB C 13 35.713 0.15 . 1 . . . . . . . . 4425 1 380 . 1 1 35 35 VAL CG1 C 13 22.608 0.15 . 2 . . . . . . . . 4425 1 381 . 1 1 35 35 VAL CG2 C 13 18.814 0.15 . 2 . . . . . . . . 4425 1 382 . 1 1 35 35 VAL N N 15 116.886 0.20 . 1 . . . . . . . . 4425 1 383 . 1 1 36 36 ASN H H 1 9.078 0.01 . 1 . . . . . . . . 4425 1 384 . 1 1 36 36 ASN HA H 1 5.097 0.01 . 1 . . . . . . . . 4425 1 385 . 1 1 36 36 ASN HB2 H 1 2.721 0.01 . 2 . . . . . . . . 4425 1 386 . 1 1 36 36 ASN HB3 H 1 2.658 0.01 . 2 . . . . . . . . 4425 1 387 . 1 1 36 36 ASN HD21 H 1 8.084 0.01 . 2 . . . . . . . . 4425 1 388 . 1 1 36 36 ASN HD22 H 1 6.980 0.01 . 2 . . . . . . . . 4425 1 389 . 1 1 36 36 ASN CA C 13 51.043 0.15 . 1 . . . . . . . . 4425 1 390 . 1 1 36 36 ASN CB C 13 41.811 0.15 . 1 . . . . . . . . 4425 1 391 . 1 1 36 36 ASN N N 15 121.968 0.20 . 1 . . . . . . . . 4425 1 392 . 1 1 36 36 ASN ND2 N 15 115.135 0.20 . 1 . . . . . . . . 4425 1 393 . 1 1 37 37 VAL H H 1 8.113 0.01 . 1 . . . . . . . . 4425 1 394 . 1 1 37 37 VAL HA H 1 3.188 0.01 . 1 . . . . . . . . 4425 1 395 . 1 1 37 37 VAL HB H 1 1.840 0.01 . 1 . . . . . . . . 4425 1 396 . 1 1 37 37 VAL HG11 H 1 0.917 0.01 . 2 . . . . . . . . 4425 1 397 . 1 1 37 37 VAL HG12 H 1 0.917 0.01 . 2 . . . . . . . . 4425 1 398 . 1 1 37 37 VAL HG13 H 1 0.917 0.01 . 2 . . . . . . . . 4425 1 399 . 1 1 37 37 VAL HG21 H 1 0.901 0.01 . 2 . . . . . . . . 4425 1 400 . 1 1 37 37 VAL HG22 H 1 0.901 0.01 . 2 . . . . . . . . 4425 1 401 . 1 1 37 37 VAL HG23 H 1 0.901 0.01 . 2 . . . . . . . . 4425 1 402 . 1 1 37 37 VAL CA C 13 65.214 0.15 . 1 . . . . . . . . 4425 1 403 . 1 1 37 37 VAL CB C 13 31.468 0.15 . 1 . . . . . . . . 4425 1 404 . 1 1 37 37 VAL CG1 C 13 21.041 0.15 . 2 . . . . . . . . 4425 1 405 . 1 1 37 37 VAL CG2 C 13 22.405 0.15 . 2 . . . . . . . . 4425 1 406 . 1 1 37 37 VAL N N 15 119.616 0.20 . 1 . . . . . . . . 4425 1 407 . 1 1 38 38 GLY H H 1 8.957 0.01 . 1 . . . . . . . . 4425 1 408 . 1 1 38 38 GLY HA2 H 1 4.506 0.01 . 2 . . . . . . . . 4425 1 409 . 1 1 38 38 GLY HA3 H 1 3.700 0.01 . 2 . . . . . . . . 4425 1 410 . 1 1 38 38 GLY CA C 13 44.778 0.15 . 1 . . . . . . . . 4425 1 411 . 1 1 38 38 GLY N N 15 115.535 0.20 . 1 . . . . . . . . 4425 1 412 . 1 1 39 39 ASP H H 1 8.206 0.01 . 1 . . . . . . . . 4425 1 413 . 1 1 39 39 ASP HA H 1 4.656 0.01 . 1 . . . . . . . . 4425 1 414 . 1 1 39 39 ASP HB2 H 1 2.806 0.01 . 2 . . . . . . . . 4425 1 415 . 1 1 39 39 ASP HB3 H 1 2.690 0.01 . 2 . . . . . . . . 4425 1 416 . 1 1 39 39 ASP CA C 13 55.057 0.15 . 1 . . . . . . . . 4425 1 417 . 1 1 39 39 ASP CB C 13 40.846 0.15 . 1 . . . . . . . . 4425 1 418 . 1 1 39 39 ASP N N 15 121.645 0.20 . 1 . . . . . . . . 4425 1 419 . 1 1 40 40 THR H H 1 8.827 0.01 . 1 . . . . . . . . 4425 1 420 . 1 1 40 40 THR HA H 1 3.904 0.01 . 1 . . . . . . . . 4425 1 421 . 1 1 40 40 THR HB H 1 3.543 0.01 . 1 . . . . . . . . 4425 1 422 . 1 1 40 40 THR HG21 H 1 0.117 0.01 . 1 . . . . . . . . 4425 1 423 . 1 1 40 40 THR HG22 H 1 0.117 0.01 . 1 . . . . . . . . 4425 1 424 . 1 1 40 40 THR HG23 H 1 0.117 0.01 . 1 . . . . . . . . 4425 1 425 . 1 1 40 40 THR CA C 13 65.310 0.15 . 1 . . . . . . . . 4425 1 426 . 1 1 40 40 THR CB C 13 69.084 0.15 . 1 . . . . . . . . 4425 1 427 . 1 1 40 40 THR CG2 C 13 22.027 0.15 . 1 . . . . . . . . 4425 1 428 . 1 1 40 40 THR N N 15 119.735 0.20 . 1 . . . . . . . . 4425 1 429 . 1 1 41 41 LEU H H 1 9.242 0.01 . 1 . . . . . . . . 4425 1 430 . 1 1 41 41 LEU HA H 1 4.538 0.01 . 1 . . . . . . . . 4425 1 431 . 1 1 41 41 LEU HB2 H 1 1.856 0.01 . 2 . . . . . . . . 4425 1 432 . 1 1 41 41 LEU HG H 1 2.005 0.01 . 1 . . . . . . . . 4425 1 433 . 1 1 41 41 LEU HD11 H 1 0.928 0.01 . 2 . . . . . . . . 4425 1 434 . 1 1 41 41 LEU HD12 H 1 0.928 0.01 . 2 . . . . . . . . 4425 1 435 . 1 1 41 41 LEU HD13 H 1 0.928 0.01 . 2 . . . . . . . . 4425 1 436 . 1 1 41 41 LEU HD21 H 1 0.861 0.01 . 2 . . . . . . . . 4425 1 437 . 1 1 41 41 LEU HD22 H 1 0.861 0.01 . 2 . . . . . . . . 4425 1 438 . 1 1 41 41 LEU HD23 H 1 0.861 0.01 . 2 . . . . . . . . 4425 1 439 . 1 1 41 41 LEU CA C 13 55.287 0.15 . 1 . . . . . . . . 4425 1 440 . 1 1 41 41 LEU CB C 13 45.221 0.15 . 1 . . . . . . . . 4425 1 441 . 1 1 41 41 LEU CG C 13 26.853 0.15 . 1 . . . . . . . . 4425 1 442 . 1 1 41 41 LEU CD1 C 13 23.800 0.15 . 2 . . . . . . . . 4425 1 443 . 1 1 41 41 LEU CD2 C 13 27.211 0.15 . 2 . . . . . . . . 4425 1 444 . 1 1 41 41 LEU N N 15 122.034 0.20 . 1 . . . . . . . . 4425 1 445 . 1 1 42 42 CYS H H 1 7.517 0.01 . 1 . . . . . . . . 4425 1 446 . 1 1 42 42 CYS HA H 1 4.602 0.01 . 1 . . . . . . . . 4425 1 447 . 1 1 42 42 CYS HB2 H 1 3.256 0.01 . 2 . . . . . . . . 4425 1 448 . 1 1 42 42 CYS HB3 H 1 2.641 0.01 . 2 . . . . . . . . 4425 1 449 . 1 1 42 42 CYS CA C 13 56.15 0.15 . 1 . . . . . . . . 4425 1 450 . 1 1 42 42 CYS CB C 13 29.435 0.15 . 1 . . . . . . . . 4425 1 451 . 1 1 42 42 CYS N N 15 108.354 0.20 . 1 . . . . . . . . 4425 1 452 . 1 1 43 43 ILE H H 1 8.439 0.01 . 1 . . . . . . . . 4425 1 453 . 1 1 43 43 ILE HA H 1 5.185 0.01 . 1 . . . . . . . . 4425 1 454 . 1 1 43 43 ILE HB H 1 1.671 0.01 . 1 . . . . . . . . 4425 1 455 . 1 1 43 43 ILE HG12 H 1 1.540 0.01 . 2 . . . . . . . . 4425 1 456 . 1 1 43 43 ILE HG13 H 1 1.072 0.01 . 2 . . . . . . . . 4425 1 457 . 1 1 43 43 ILE HG21 H 1 0.980 0.01 . 1 . . . . . . . . 4425 1 458 . 1 1 43 43 ILE HG22 H 1 0.980 0.01 . 1 . . . . . . . . 4425 1 459 . 1 1 43 43 ILE HG23 H 1 0.980 0.01 . 1 . . . . . . . . 4425 1 460 . 1 1 43 43 ILE HD11 H 1 0.996 0.01 . 1 . . . . . . . . 4425 1 461 . 1 1 43 43 ILE HD12 H 1 0.996 0.01 . 1 . . . . . . . . 4425 1 462 . 1 1 43 43 ILE HD13 H 1 0.996 0.01 . 1 . . . . . . . . 4425 1 463 . 1 1 43 43 ILE CA C 13 58.714 0.15 . 1 . . . . . . . . 4425 1 464 . 1 1 43 43 ILE CB C 13 43.301 0.15 . 1 . . . . . . . . 4425 1 465 . 1 1 43 43 ILE CG1 C 13 28.878 0.15 . 1 . . . . . . . . 4425 1 466 . 1 1 43 43 ILE CG2 C 13 18.624 0.15 . 1 . . . . . . . . 4425 1 467 . 1 1 43 43 ILE CD1 C 13 14.217 0.15 . 1 . . . . . . . . 4425 1 468 . 1 1 43 43 ILE N N 15 117.978 0.20 . 1 . . . . . . . . 4425 1 469 . 1 1 44 44 VAL H H 1 8.742 0.01 . 1 . . . . . . . . 4425 1 470 . 1 1 44 44 VAL HA H 1 4.833 0.01 . 1 . . . . . . . . 4425 1 471 . 1 1 44 44 VAL HB H 1 1.930 0.01 . 1 . . . . . . . . 4425 1 472 . 1 1 44 44 VAL HG11 H 1 1.061 0.01 . 2 . . . . . . . . 4425 1 473 . 1 1 44 44 VAL HG12 H 1 1.061 0.01 . 2 . . . . . . . . 4425 1 474 . 1 1 44 44 VAL HG13 H 1 1.061 0.01 . 2 . . . . . . . . 4425 1 475 . 1 1 44 44 VAL HG21 H 1 0.665 0.01 . 2 . . . . . . . . 4425 1 476 . 1 1 44 44 VAL HG22 H 1 0.665 0.01 . 2 . . . . . . . . 4425 1 477 . 1 1 44 44 VAL HG23 H 1 0.665 0.01 . 2 . . . . . . . . 4425 1 478 . 1 1 44 44 VAL CA C 13 62.293 0.15 . 1 . . . . . . . . 4425 1 479 . 1 1 44 44 VAL CB C 13 34.602 0.15 . 1 . . . . . . . . 4425 1 480 . 1 1 44 44 VAL CG1 C 13 22.027 0.15 . 2 . . . . . . . . 4425 1 481 . 1 1 44 44 VAL CG2 C 13 21.449 0.15 . 2 . . . . . . . . 4425 1 482 . 1 1 44 44 VAL N N 15 123.083 0.20 . 1 . . . . . . . . 4425 1 483 . 1 1 45 45 GLU H H 1 9.956 0.01 . 1 . . . . . . . . 4425 1 484 . 1 1 45 45 GLU HA H 1 5.369 0.01 . 1 . . . . . . . . 4425 1 485 . 1 1 45 45 GLU HB2 H 1 2.422 0.01 . 2 . . . . . . . . 4425 1 486 . 1 1 45 45 GLU HB3 H 1 2.137 0.01 . 2 . . . . . . . . 4425 1 487 . 1 1 45 45 GLU CA C 13 55.085 0.15 . 1 . . . . . . . . 4425 1 488 . 1 1 45 45 GLU CB C 13 31.793 0.15 . 1 . . . . . . . . 4425 1 489 . 1 1 45 45 GLU N N 15 131.552 0.20 . 1 . . . . . . . . 4425 1 490 . 1 1 46 46 ALA H H 1 8.828 0.01 . 1 . . . . . . . . 4425 1 491 . 1 1 46 46 ALA HA H 1 4.797 0.01 . 1 . . . . . . . . 4425 1 492 . 1 1 46 46 ALA HB1 H 1 1.621 0.01 . 1 . . . . . . . . 4425 1 493 . 1 1 46 46 ALA HB2 H 1 1.621 0.01 . 1 . . . . . . . . 4425 1 494 . 1 1 46 46 ALA HB3 H 1 1.621 0.01 . 1 . . . . . . . . 4425 1 495 . 1 1 46 46 ALA CA C 13 52.617 0.15 . 1 . . . . . . . . 4425 1 496 . 1 1 46 46 ALA CB C 13 22.569 0.15 . 1 . . . . . . . . 4425 1 497 . 1 1 46 46 ALA N N 15 129.488 0.20 . 1 . . . . . . . . 4425 1 498 . 1 1 47 47 MET H H 1 9.573 0.01 . 1 . . . . . . . . 4425 1 499 . 1 1 47 47 MET HA H 1 4.163 0.01 . 1 . . . . . . . . 4425 1 500 . 1 1 47 47 MET HG2 H 1 2.708 0.01 . 2 . . . . . . . . 4425 1 501 . 1 1 47 47 MET HG3 H 1 2.629 0.01 . 2 . . . . . . . . 4425 1 502 . 1 1 47 47 MET CA C 13 56.771 0.15 . 1 . . . . . . . . 4425 1 503 . 1 1 47 47 MET CG C 13 32.834 0.15 . 1 . . . . . . . . 4425 1 504 . 1 1 47 47 MET N N 15 121.792 0.20 . 1 . . . . . . . . 4425 1 505 . 1 1 48 48 LYS H H 1 8.858 0.01 . 1 . . . . . . . . 4425 1 506 . 1 1 48 48 LYS HA H 1 3.917 0.01 . 1 . . . . . . . . 4425 1 507 . 1 1 48 48 LYS HB2 H 1 2.214 0.01 . 2 . . . . . . . . 4425 1 508 . 1 1 48 48 LYS HB3 H 1 2.105 0.01 . 2 . . . . . . . . 4425 1 509 . 1 1 48 48 LYS HG2 H 1 1.425 0.01 . 2 . . . . . . . . 4425 1 510 . 1 1 48 48 LYS HD2 H 1 1.777 0.01 . 2 . . . . . . . . 4425 1 511 . 1 1 48 48 LYS HD3 H 1 1.710 0.01 . 2 . . . . . . . . 4425 1 512 . 1 1 48 48 LYS HE2 H 1 3.064 0.01 . 1 . . . . . . . . 4425 1 513 . 1 1 48 48 LYS HE3 H 1 3.064 0.01 . 1 . . . . . . . . 4425 1 514 . 1 1 48 48 LYS CA C 13 57.862 0.15 . 1 . . . . . . . . 4425 1 515 . 1 1 48 48 LYS CB C 13 30.228 0.15 . 1 . . . . . . . . 4425 1 516 . 1 1 48 48 LYS CG C 13 25.605 0.15 . 1 . . . . . . . . 4425 1 517 . 1 1 48 48 LYS CD C 13 29.090 0.15 . 1 . . . . . . . . 4425 1 518 . 1 1 48 48 LYS CE C 13 42.510 0.15 . 1 . . . . . . . . 4425 1 519 . 1 1 48 48 LYS N N 15 109.703 0.20 . 1 . . . . . . . . 4425 1 520 . 1 1 49 49 MET H H 1 8.100 0.01 . 1 . . . . . . . . 4425 1 521 . 1 1 49 49 MET HA H 1 4.789 0.01 . 1 . . . . . . . . 4425 1 522 . 1 1 49 49 MET HB2 H 1 2.237 0.01 . 2 . . . . . . . . 4425 1 523 . 1 1 49 49 MET HB3 H 1 2.124 0.01 . 2 . . . . . . . . 4425 1 524 . 1 1 49 49 MET HG2 H 1 2.635 0.01 . 1 . . . . . . . . 4425 1 525 . 1 1 49 49 MET HG3 H 1 2.635 0.01 . 1 . . . . . . . . 4425 1 526 . 1 1 49 49 MET HE1 H 1 2.009 0.01 . 1 . . . . . . . . 4425 1 527 . 1 1 49 49 MET HE2 H 1 2.009 0.01 . 1 . . . . . . . . 4425 1 528 . 1 1 49 49 MET HE3 H 1 2.009 0.01 . 1 . . . . . . . . 4425 1 529 . 1 1 49 49 MET CA C 13 54.692 0.15 . 1 . . . . . . . . 4425 1 530 . 1 1 49 49 MET CB C 13 34.644 0.15 . 1 . . . . . . . . 4425 1 531 . 1 1 49 49 MET CG C 13 32.162 0.15 . 1 . . . . . . . . 4425 1 532 . 1 1 49 49 MET CE C 13 17.413 0.15 . 1 . . . . . . . . 4425 1 533 . 1 1 49 49 MET N N 15 119.296 0.20 . 1 . . . . . . . . 4425 1 534 . 1 1 50 50 MET H H 1 8.749 0.01 . 1 . . . . . . . . 4425 1 535 . 1 1 50 50 MET HA H 1 4.469 0.01 . 1 . . . . . . . . 4425 1 536 . 1 1 50 50 MET HB2 H 1 2.270 0.01 . 2 . . . . . . . . 4425 1 537 . 1 1 50 50 MET HB3 H 1 1.813 0.01 . 2 . . . . . . . . 4425 1 538 . 1 1 50 50 MET HG2 H 1 2.748 0.01 . 2 . . . . . . . . 4425 1 539 . 1 1 50 50 MET HG3 H 1 2.536 0.01 . 2 . . . . . . . . 4425 1 540 . 1 1 50 50 MET HE1 H 1 1.949 0.01 . 1 . . . . . . . . 4425 1 541 . 1 1 50 50 MET HE2 H 1 1.949 0.01 . 1 . . . . . . . . 4425 1 542 . 1 1 50 50 MET HE3 H 1 1.949 0.01 . 1 . . . . . . . . 4425 1 543 . 1 1 50 50 MET CA C 13 54.473 0.15 . 1 . . . . . . . . 4425 1 544 . 1 1 50 50 MET CB C 13 32.047 0.15 . 1 . . . . . . . . 4425 1 545 . 1 1 50 50 MET CG C 13 32.484 0.15 . 1 . . . . . . . . 4425 1 546 . 1 1 50 50 MET CE C 13 18.136 0.15 . 1 . . . . . . . . 4425 1 547 . 1 1 50 50 MET N N 15 121.990 0.20 . 1 . . . . . . . . 4425 1 548 . 1 1 51 51 ASN H H 1 7.962 0.01 . 1 . . . . . . . . 4425 1 549 . 1 1 51 51 ASN HA H 1 4.803 0.01 . 1 . . . . . . . . 4425 1 550 . 1 1 51 51 ASN HB2 H 1 3.275 0.01 . 2 . . . . . . . . 4425 1 551 . 1 1 51 51 ASN HB3 H 1 2.561 0.01 . 2 . . . . . . . . 4425 1 552 . 1 1 51 51 ASN HD21 H 1 7.231 0.01 . 2 . . . . . . . . 4425 1 553 . 1 1 51 51 ASN HD22 H 1 7.201 0.01 . 2 . . . . . . . . 4425 1 554 . 1 1 51 51 ASN CA C 13 53.912 0.15 . 1 . . . . . . . . 4425 1 555 . 1 1 51 51 ASN CB C 13 39.980 0.15 . 1 . . . . . . . . 4425 1 556 . 1 1 51 51 ASN N N 15 121.848 0.20 . 1 . . . . . . . . 4425 1 557 . 1 1 51 51 ASN ND2 N 15 114.825 0.20 . 1 . . . . . . . . 4425 1 558 . 1 1 52 52 GLN H H 1 9.067 0.01 . 1 . . . . . . . . 4425 1 559 . 1 1 52 52 GLN HA H 1 4.337 0.01 . 1 . . . . . . . . 4425 1 560 . 1 1 52 52 GLN HB2 H 1 2.052 0.01 . 2 . . . . . . . . 4425 1 561 . 1 1 52 52 GLN HB3 H 1 1.935 0.01 . 2 . . . . . . . . 4425 1 562 . 1 1 52 52 GLN HG2 H 1 2.498 0.01 . 2 . . . . . . . . 4425 1 563 . 1 1 52 52 GLN HG3 H 1 2.040 0.01 . 2 . . . . . . . . 4425 1 564 . 1 1 52 52 GLN HE21 H 1 7.559 0.01 . 2 . . . . . . . . 4425 1 565 . 1 1 52 52 GLN HE22 H 1 6.925 0.01 . 2 . . . . . . . . 4425 1 566 . 1 1 52 52 GLN CA C 13 56.638 0.15 . 1 . . . . . . . . 4425 1 567 . 1 1 52 52 GLN CB C 13 28.947 0.15 . 1 . . . . . . . . 4425 1 568 . 1 1 52 52 GLN CG C 13 34.895 0.15 . 1 . . . . . . . . 4425 1 569 . 1 1 52 52 GLN N N 15 123.736 0.20 . 1 . . . . . . . . 4425 1 570 . 1 1 52 52 GLN NE2 N 15 110.935 0.20 . 1 . . . . . . . . 4425 1 571 . 1 1 53 53 ILE H H 1 8.390 0.01 . 1 . . . . . . . . 4425 1 572 . 1 1 53 53 ILE HA H 1 4.327 0.01 . 1 . . . . . . . . 4425 1 573 . 1 1 53 53 ILE HB H 1 2.310 0.01 . 1 . . . . . . . . 4425 1 574 . 1 1 53 53 ILE HG12 H 1 1.477 0.01 . 2 . . . . . . . . 4425 1 575 . 1 1 53 53 ILE HG13 H 1 1.114 0.01 . 2 . . . . . . . . 4425 1 576 . 1 1 53 53 ILE HG21 H 1 0.757 0.01 . 1 . . . . . . . . 4425 1 577 . 1 1 53 53 ILE HG22 H 1 0.757 0.01 . 1 . . . . . . . . 4425 1 578 . 1 1 53 53 ILE HG23 H 1 0.757 0.01 . 1 . . . . . . . . 4425 1 579 . 1 1 53 53 ILE HD11 H 1 0.678 0.01 . 1 . . . . . . . . 4425 1 580 . 1 1 53 53 ILE HD12 H 1 0.678 0.01 . 1 . . . . . . . . 4425 1 581 . 1 1 53 53 ILE HD13 H 1 0.678 0.01 . 1 . . . . . . . . 4425 1 582 . 1 1 53 53 ILE CA C 13 59.134 0.15 . 1 . . . . . . . . 4425 1 583 . 1 1 53 53 ILE CB C 13 35.947 0.15 . 1 . . . . . . . . 4425 1 584 . 1 1 53 53 ILE CG1 C 13 28.426 0.15 . 1 . . . . . . . . 4425 1 585 . 1 1 53 53 ILE CG2 C 13 17.524 0.15 . 1 . . . . . . . . 4425 1 586 . 1 1 53 53 ILE CD1 C 13 11.026 0.15 . 1 . . . . . . . . 4425 1 587 . 1 1 53 53 ILE N N 15 125.758 0.20 . 1 . . . . . . . . 4425 1 588 . 1 1 54 54 GLU H H 1 8.811 0.01 . 1 . . . . . . . . 4425 1 589 . 1 1 54 54 GLU HA H 1 5.035 0.01 . 1 . . . . . . . . 4425 1 590 . 1 1 54 54 GLU HB2 H 1 1.865 0.01 . 2 . . . . . . . . 4425 1 591 . 1 1 54 54 GLU HB3 H 1 1.642 0.01 . 2 . . . . . . . . 4425 1 592 . 1 1 54 54 GLU HG2 H 1 2.227 0.01 . 1 . . . . . . . . 4425 1 593 . 1 1 54 54 GLU HG3 H 1 2.227 0.01 . 1 . . . . . . . . 4425 1 594 . 1 1 54 54 GLU CA C 13 53.874 0.15 . 1 . . . . . . . . 4425 1 595 . 1 1 54 54 GLU CB C 13 31.538 0.15 . 1 . . . . . . . . 4425 1 596 . 1 1 54 54 GLU CG C 13 33.917 0.15 . 1 . . . . . . . . 4425 1 597 . 1 1 54 54 GLU N N 15 125.953 0.20 . 1 . . . . . . . . 4425 1 598 . 1 1 55 55 ALA H H 1 9.027 0.01 . 1 . . . . . . . . 4425 1 599 . 1 1 55 55 ALA HA H 1 4.046 0.01 . 1 . . . . . . . . 4425 1 600 . 1 1 55 55 ALA HB1 H 1 1.595 0.01 . 1 . . . . . . . . 4425 1 601 . 1 1 55 55 ALA HB2 H 1 1.595 0.01 . 1 . . . . . . . . 4425 1 602 . 1 1 55 55 ALA HB3 H 1 1.595 0.01 . 1 . . . . . . . . 4425 1 603 . 1 1 55 55 ALA CA C 13 53.879 0.15 . 1 . . . . . . . . 4425 1 604 . 1 1 55 55 ALA CB C 13 18.652 0.15 . 1 . . . . . . . . 4425 1 605 . 1 1 55 55 ALA N N 15 121.726 0.20 . 1 . . . . . . . . 4425 1 606 . 1 1 56 56 ASP H H 1 8.704 0.01 . 1 . . . . . . . . 4425 1 607 . 1 1 56 56 ASP HA H 1 4.716 0.01 . 1 . . . . . . . . 4425 1 608 . 1 1 56 56 ASP HB2 H 1 3.071 0.01 . 2 . . . . . . . . 4425 1 609 . 1 1 56 56 ASP HB3 H 1 2.804 0.01 . 2 . . . . . . . . 4425 1 610 . 1 1 56 56 ASP CA C 13 53.129 0.15 . 1 . . . . . . . . 4425 1 611 . 1 1 56 56 ASP CB C 13 39.772 0.15 . 1 . . . . . . . . 4425 1 612 . 1 1 56 56 ASP N N 15 121.451 0.20 . 1 . . . . . . . . 4425 1 613 . 1 1 57 57 LYS H H 1 7.324 0.01 . 1 . . . . . . . . 4425 1 614 . 1 1 57 57 LYS HA H 1 4.232 0.01 . 1 . . . . . . . . 4425 1 615 . 1 1 57 57 LYS HB2 H 1 1.174 0.01 . 1 . . . . . . . . 4425 1 616 . 1 1 57 57 LYS HB3 H 1 1.174 0.01 . 1 . . . . . . . . 4425 1 617 . 1 1 57 57 LYS HG2 H 1 1.274 0.01 . 2 . . . . . . . . 4425 1 618 . 1 1 57 57 LYS HG3 H 1 1.154 0.01 . 2 . . . . . . . . 4425 1 619 . 1 1 57 57 LYS HD2 H 1 1.231 0.01 . 1 . . . . . . . . 4425 1 620 . 1 1 57 57 LYS HD3 H 1 1.231 0.01 . 1 . . . . . . . . 4425 1 621 . 1 1 57 57 LYS HE2 H 1 2.916 0.01 . 1 . . . . . . . . 4425 1 622 . 1 1 57 57 LYS HE3 H 1 2.916 0.01 . 1 . . . . . . . . 4425 1 623 . 1 1 57 57 LYS CA C 13 55.211 0.15 . 1 . . . . . . . . 4425 1 624 . 1 1 57 57 LYS CB C 13 36.459 0.15 . 1 . . . . . . . . 4425 1 625 . 1 1 57 57 LYS CG C 13 24.401 0.15 . 1 . . . . . . . . 4425 1 626 . 1 1 57 57 LYS CD C 13 29.177 0.15 . 1 . . . . . . . . 4425 1 627 . 1 1 57 57 LYS CE C 13 42.281 0.15 . 1 . . . . . . . . 4425 1 628 . 1 1 57 57 LYS N N 15 119.598 0.20 . 1 . . . . . . . . 4425 1 629 . 1 1 58 58 SER H H 1 8.337 0.01 . 1 . . . . . . . . 4425 1 630 . 1 1 58 58 SER HA H 1 4.785 0.01 . 1 . . . . . . . . 4425 1 631 . 1 1 58 58 SER HB2 H 1 4.100 0.01 . 1 . . . . . . . . 4425 1 632 . 1 1 58 58 SER HB3 H 1 4.100 0.01 . 1 . . . . . . . . 4425 1 633 . 1 1 58 58 SER CA C 13 56.882 0.15 . 1 . . . . . . . . 4425 1 634 . 1 1 58 58 SER CB C 13 64.575 0.15 . 1 . . . . . . . . 4425 1 635 . 1 1 58 58 SER N N 15 116.677 0.20 . 1 . . . . . . . . 4425 1 636 . 1 1 59 59 GLY H H 1 8.385 0.01 . 1 . . . . . . . . 4425 1 637 . 1 1 59 59 GLY HA2 H 1 4.329 0.01 . 2 . . . . . . . . 4425 1 638 . 1 1 59 59 GLY HA3 H 1 3.984 0.01 . 2 . . . . . . . . 4425 1 639 . 1 1 59 59 GLY CA C 13 45.953 0.15 . 1 . . . . . . . . 4425 1 640 . 1 1 59 59 GLY N N 15 109.269 0.20 . 1 . . . . . . . . 4425 1 641 . 1 1 60 60 THR H H 1 9.193 0.01 . 1 . . . . . . . . 4425 1 642 . 1 1 60 60 THR HA H 1 4.969 0.01 . 1 . . . . . . . . 4425 1 643 . 1 1 60 60 THR HB H 1 3.970 0.01 . 1 . . . . . . . . 4425 1 644 . 1 1 60 60 THR HG21 H 1 1.086 0.01 . 1 . . . . . . . . 4425 1 645 . 1 1 60 60 THR HG22 H 1 1.086 0.01 . 1 . . . . . . . . 4425 1 646 . 1 1 60 60 THR HG23 H 1 1.086 0.01 . 1 . . . . . . . . 4425 1 647 . 1 1 60 60 THR CA C 13 62.061 0.15 . 1 . . . . . . . . 4425 1 648 . 1 1 60 60 THR CB C 13 70.735 0.15 . 1 . . . . . . . . 4425 1 649 . 1 1 60 60 THR CG2 C 13 21.677 0.15 . 1 . . . . . . . . 4425 1 650 . 1 1 60 60 THR N N 15 118.752 0.20 . 1 . . . . . . . . 4425 1 651 . 1 1 61 61 VAL H H 1 9.134 0.01 . 1 . . . . . . . . 4425 1 652 . 1 1 61 61 VAL HA H 1 3.992 0.01 . 1 . . . . . . . . 4425 1 653 . 1 1 61 61 VAL HB H 1 2.510 0.01 . 1 . . . . . . . . 4425 1 654 . 1 1 61 61 VAL HG11 H 1 1.078 0.01 . 2 . . . . . . . . 4425 1 655 . 1 1 61 61 VAL HG12 H 1 1.078 0.01 . 2 . . . . . . . . 4425 1 656 . 1 1 61 61 VAL HG13 H 1 1.078 0.01 . 2 . . . . . . . . 4425 1 657 . 1 1 61 61 VAL HG21 H 1 0.862 0.01 . 2 . . . . . . . . 4425 1 658 . 1 1 61 61 VAL HG22 H 1 0.862 0.01 . 2 . . . . . . . . 4425 1 659 . 1 1 61 61 VAL HG23 H 1 0.862 0.01 . 2 . . . . . . . . 4425 1 660 . 1 1 61 61 VAL CA C 13 64.771 0.15 . 1 . . . . . . . . 4425 1 661 . 1 1 61 61 VAL CB C 13 31.528 0.15 . 1 . . . . . . . . 4425 1 662 . 1 1 61 61 VAL CG1 C 13 22.799 0.15 . 2 . . . . . . . . 4425 1 663 . 1 1 61 61 VAL CG2 C 13 22.288 0.15 . 2 . . . . . . . . 4425 1 664 . 1 1 61 61 VAL N N 15 125.804 0.20 . 1 . . . . . . . . 4425 1 665 . 1 1 62 62 LYS H H 1 9.330 0.01 . 1 . . . . . . . . 4425 1 666 . 1 1 62 62 LYS HA H 1 4.550 0.01 . 1 . . . . . . . . 4425 1 667 . 1 1 62 62 LYS HB2 H 1 1.704 0.01 . 1 . . . . . . . . 4425 1 668 . 1 1 62 62 LYS HB3 H 1 1.704 0.01 . 1 . . . . . . . . 4425 1 669 . 1 1 62 62 LYS HG2 H 1 1.491 0.01 . 1 . . . . . . . . 4425 1 670 . 1 1 62 62 LYS HG3 H 1 1.491 0.01 . 1 . . . . . . . . 4425 1 671 . 1 1 62 62 LYS HD2 H 1 1.697 0.01 . 1 . . . . . . . . 4425 1 672 . 1 1 62 62 LYS HD3 H 1 1.697 0.01 . 1 . . . . . . . . 4425 1 673 . 1 1 62 62 LYS HE2 H 1 3.012 0.01 . 1 . . . . . . . . 4425 1 674 . 1 1 62 62 LYS HE3 H 1 3.012 0.01 . 1 . . . . . . . . 4425 1 675 . 1 1 62 62 LYS CA C 13 56.157 0.15 . 1 . . . . . . . . 4425 1 676 . 1 1 62 62 LYS CB C 13 34.599 0.15 . 1 . . . . . . . . 4425 1 677 . 1 1 62 62 LYS CG C 13 24.636 0.15 . 1 . . . . . . . . 4425 1 678 . 1 1 62 62 LYS CD C 13 28.775 0.15 . 1 . . . . . . . . 4425 1 679 . 1 1 62 62 LYS CE C 13 42.059 0.15 . 1 . . . . . . . . 4425 1 680 . 1 1 62 62 LYS N N 15 132.463 0.20 . 1 . . . . . . . . 4425 1 681 . 1 1 63 63 ALA H H 1 7.668 0.01 . 1 . . . . . . . . 4425 1 682 . 1 1 63 63 ALA HA H 1 4.571 0.01 . 1 . . . . . . . . 4425 1 683 . 1 1 63 63 ALA HB1 H 1 1.308 0.01 . 1 . . . . . . . . 4425 1 684 . 1 1 63 63 ALA HB2 H 1 1.308 0.01 . 1 . . . . . . . . 4425 1 685 . 1 1 63 63 ALA HB3 H 1 1.308 0.01 . 1 . . . . . . . . 4425 1 686 . 1 1 63 63 ALA CA C 13 52.465 0.15 . 1 . . . . . . . . 4425 1 687 . 1 1 63 63 ALA CB C 13 22.429 0.15 . 1 . . . . . . . . 4425 1 688 . 1 1 63 63 ALA N N 15 116.590 0.20 . 1 . . . . . . . . 4425 1 689 . 1 1 64 64 ILE H H 1 8.899 0.01 . 1 . . . . . . . . 4425 1 690 . 1 1 64 64 ILE HA H 1 4.472 0.01 . 1 . . . . . . . . 4425 1 691 . 1 1 64 64 ILE HB H 1 1.851 0.01 . 1 . . . . . . . . 4425 1 692 . 1 1 64 64 ILE HG12 H 1 1.531 0.01 . 2 . . . . . . . . 4425 1 693 . 1 1 64 64 ILE HG13 H 1 0.985 0.01 . 2 . . . . . . . . 4425 1 694 . 1 1 64 64 ILE HG21 H 1 1.255 0.01 . 1 . . . . . . . . 4425 1 695 . 1 1 64 64 ILE HG22 H 1 1.255 0.01 . 1 . . . . . . . . 4425 1 696 . 1 1 64 64 ILE HG23 H 1 1.255 0.01 . 1 . . . . . . . . 4425 1 697 . 1 1 64 64 ILE HD11 H 1 0.943 0.01 . 1 . . . . . . . . 4425 1 698 . 1 1 64 64 ILE HD12 H 1 0.943 0.01 . 1 . . . . . . . . 4425 1 699 . 1 1 64 64 ILE HD13 H 1 0.943 0.01 . 1 . . . . . . . . 4425 1 700 . 1 1 64 64 ILE CA C 13 62.613 0.15 . 1 . . . . . . . . 4425 1 701 . 1 1 64 64 ILE CB C 13 39.799 0.15 . 1 . . . . . . . . 4425 1 702 . 1 1 64 64 ILE CG1 C 13 28.408 0.15 . 1 . . . . . . . . 4425 1 703 . 1 1 64 64 ILE CG2 C 13 18.354 0.15 . 1 . . . . . . . . 4425 1 704 . 1 1 64 64 ILE CD1 C 13 14.681 0.15 . 1 . . . . . . . . 4425 1 705 . 1 1 64 64 ILE N N 15 122.425 0.20 . 1 . . . . . . . . 4425 1 706 . 1 1 65 65 LEU H H 1 8.373 0.01 . 1 . . . . . . . . 4425 1 707 . 1 1 65 65 LEU HA H 1 4.196 0.01 . 1 . . . . . . . . 4425 1 708 . 1 1 65 65 LEU HB2 H 1 1.655 0.01 . 2 . . . . . . . . 4425 1 709 . 1 1 65 65 LEU HB3 H 1 1.471 0.01 . 2 . . . . . . . . 4425 1 710 . 1 1 65 65 LEU HG H 1 1.246 0.01 . 1 . . . . . . . . 4425 1 711 . 1 1 65 65 LEU HD11 H 1 0.737 0.01 . 2 . . . . . . . . 4425 1 712 . 1 1 65 65 LEU HD12 H 1 0.737 0.01 . 2 . . . . . . . . 4425 1 713 . 1 1 65 65 LEU HD13 H 1 0.737 0.01 . 2 . . . . . . . . 4425 1 714 . 1 1 65 65 LEU HD21 H 1 0.617 0.01 . 2 . . . . . . . . 4425 1 715 . 1 1 65 65 LEU HD22 H 1 0.617 0.01 . 2 . . . . . . . . 4425 1 716 . 1 1 65 65 LEU HD23 H 1 0.617 0.01 . 2 . . . . . . . . 4425 1 717 . 1 1 65 65 LEU CA C 13 57.017 0.15 . 1 . . . . . . . . 4425 1 718 . 1 1 65 65 LEU CB C 13 42.528 0.15 . 1 . . . . . . . . 4425 1 719 . 1 1 65 65 LEU CG C 13 27.729 0.15 . 1 . . . . . . . . 4425 1 720 . 1 1 65 65 LEU CD1 C 13 22.607 0.15 . 2 . . . . . . . . 4425 1 721 . 1 1 65 65 LEU CD2 C 13 25.774 0.15 . 2 . . . . . . . . 4425 1 722 . 1 1 65 65 LEU N N 15 123.646 0.20 . 1 . . . . . . . . 4425 1 723 . 1 1 66 66 VAL H H 1 6.714 0.01 . 1 . . . . . . . . 4425 1 724 . 1 1 66 66 VAL HA H 1 4.170 0.01 . 1 . . . . . . . . 4425 1 725 . 1 1 66 66 VAL HB H 1 0.380 0.01 . 1 . . . . . . . . 4425 1 726 . 1 1 66 66 VAL HG11 H 1 0.707 0.01 . 2 . . . . . . . . 4425 1 727 . 1 1 66 66 VAL HG12 H 1 0.707 0.01 . 2 . . . . . . . . 4425 1 728 . 1 1 66 66 VAL HG13 H 1 0.707 0.01 . 2 . . . . . . . . 4425 1 729 . 1 1 66 66 VAL HG21 H 1 0.374 0.01 . 2 . . . . . . . . 4425 1 730 . 1 1 66 66 VAL HG22 H 1 0.374 0.01 . 2 . . . . . . . . 4425 1 731 . 1 1 66 66 VAL HG23 H 1 0.374 0.01 . 2 . . . . . . . . 4425 1 732 . 1 1 66 66 VAL CA C 13 60.147 0.15 . 1 . . . . . . . . 4425 1 733 . 1 1 66 66 VAL CB C 13 34.867 0.15 . 1 . . . . . . . . 4425 1 734 . 1 1 66 66 VAL CG1 C 13 22.805 0.15 . 2 . . . . . . . . 4425 1 735 . 1 1 66 66 VAL CG2 C 13 21.152 0.15 . 2 . . . . . . . . 4425 1 736 . 1 1 66 66 VAL N N 15 115.605 0.20 . 1 . . . . . . . . 4425 1 737 . 1 1 67 67 GLU H H 1 8.129 0.01 . 1 . . . . . . . . 4425 1 738 . 1 1 67 67 GLU HA H 1 4.598 0.01 . 1 . . . . . . . . 4425 1 739 . 1 1 67 67 GLU HB2 H 1 2.202 0.01 . 2 . . . . . . . . 4425 1 740 . 1 1 67 67 GLU HB3 H 1 1.903 0.01 . 2 . . . . . . . . 4425 1 741 . 1 1 67 67 GLU HG2 H 1 2.488 0.01 . 2 . . . . . . . . 4425 1 742 . 1 1 67 67 GLU HG3 H 1 2.381 0.01 . 2 . . . . . . . . 4425 1 743 . 1 1 67 67 GLU CA C 13 55.204 0.15 . 1 . . . . . . . . 4425 1 744 . 1 1 67 67 GLU CB C 13 31.312 0.15 . 1 . . . . . . . . 4425 1 745 . 1 1 67 67 GLU CG C 13 35.893 0.15 . 1 . . . . . . . . 4425 1 746 . 1 1 67 67 GLU N N 15 123.017 0.20 . 1 . . . . . . . . 4425 1 747 . 1 1 68 68 SER H H 1 9.008 0.01 . 1 . . . . . . . . 4425 1 748 . 1 1 68 68 SER HA H 1 4.455 0.01 . 1 . . . . . . . . 4425 1 749 . 1 1 68 68 SER HB2 H 1 4.264 0.01 . 2 . . . . . . . . 4425 1 750 . 1 1 68 68 SER HB3 H 1 4.048 0.01 . 2 . . . . . . . . 4425 1 751 . 1 1 68 68 SER CA C 13 61.414 0.15 . 1 . . . . . . . . 4425 1 752 . 1 1 68 68 SER CB C 13 63.963 0.15 . 1 . . . . . . . . 4425 1 753 . 1 1 68 68 SER N N 15 115.681 0.20 . 1 . . . . . . . . 4425 1 754 . 1 1 69 69 GLY H H 1 9.713 0.01 . 1 . . . . . . . . 4425 1 755 . 1 1 69 69 GLY HA2 H 1 4.435 0.01 . 2 . . . . . . . . 4425 1 756 . 1 1 69 69 GLY HA3 H 1 3.224 0.01 . 2 . . . . . . . . 4425 1 757 . 1 1 69 69 GLY CA C 13 45.246 0.15 . 1 . . . . . . . . 4425 1 758 . 1 1 69 69 GLY N N 15 114.523 0.20 . 1 . . . . . . . . 4425 1 759 . 1 1 70 70 GLN H H 1 7.774 0.01 . 1 . . . . . . . . 4425 1 760 . 1 1 70 70 GLN HA H 1 4.765 0.01 . 1 . . . . . . . . 4425 1 761 . 1 1 70 70 GLN HB2 H 1 2.257 0.01 . 2 . . . . . . . . 4425 1 762 . 1 1 70 70 GLN HB3 H 1 2.163 0.01 . 2 . . . . . . . . 4425 1 763 . 1 1 70 70 GLN HG2 H 1 2.557 0.01 . 2 . . . . . . . . 4425 1 764 . 1 1 70 70 GLN HG3 H 1 2.409 0.01 . 2 . . . . . . . . 4425 1 765 . 1 1 70 70 GLN HE21 H 1 7.767 0.01 . 2 . . . . . . . . 4425 1 766 . 1 1 70 70 GLN HE22 H 1 7.033 0.01 . 2 . . . . . . . . 4425 1 767 . 1 1 70 70 GLN CA C 13 53.926 0.15 . 1 . . . . . . . . 4425 1 768 . 1 1 70 70 GLN CB C 13 29.527 0.15 . 1 . . . . . . . . 4425 1 769 . 1 1 70 70 GLN CG C 13 34.451 0.15 . 1 . . . . . . . . 4425 1 770 . 1 1 70 70 GLN N N 15 120.268 0.20 . 1 . . . . . . . . 4425 1 771 . 1 1 70 70 GLN NE2 N 15 113.635 0.20 . 1 . . . . . . . . 4425 1 772 . 1 1 71 71 PRO HA H 1 5.120 0.01 . 1 . . . . . . . . 4425 1 773 . 1 1 71 71 PRO HB2 H 1 2.417 0.01 . 2 . . . . . . . . 4425 1 774 . 1 1 71 71 PRO HB3 H 1 2.070 0.01 . 2 . . . . . . . . 4425 1 775 . 1 1 71 71 PRO HG2 H 1 2.234 0.01 . 2 . . . . . . . . 4425 1 776 . 1 1 71 71 PRO HG3 H 1 2.129 0.01 . 2 . . . . . . . . 4425 1 777 . 1 1 71 71 PRO HD2 H 1 4.000 0.01 . 2 . . . . . . . . 4425 1 778 . 1 1 71 71 PRO HD3 H 1 3.833 0.01 . 2 . . . . . . . . 4425 1 779 . 1 1 71 71 PRO CA C 13 62.819 0.15 . 1 . . . . . . . . 4425 1 780 . 1 1 71 71 PRO CB C 13 32.581 0.15 . 1 . . . . . . . . 4425 1 781 . 1 1 71 71 PRO CG C 13 27.570 0.15 . 1 . . . . . . . . 4425 1 782 . 1 1 71 71 PRO CD C 13 51.006 0.15 . 1 . . . . . . . . 4425 1 783 . 1 1 72 72 VAL H H 1 9.187 0.01 . 1 . . . . . . . . 4425 1 784 . 1 1 72 72 VAL HA H 1 5.080 0.01 . 1 . . . . . . . . 4425 1 785 . 1 1 72 72 VAL HB H 1 2.047 0.01 . 1 . . . . . . . . 4425 1 786 . 1 1 72 72 VAL HG11 H 1 0.918 0.01 . 2 . . . . . . . . 4425 1 787 . 1 1 72 72 VAL HG12 H 1 0.918 0.01 . 2 . . . . . . . . 4425 1 788 . 1 1 72 72 VAL HG13 H 1 0.918 0.01 . 2 . . . . . . . . 4425 1 789 . 1 1 72 72 VAL HG21 H 1 0.908 0.01 . 2 . . . . . . . . 4425 1 790 . 1 1 72 72 VAL HG22 H 1 0.908 0.01 . 2 . . . . . . . . 4425 1 791 . 1 1 72 72 VAL HG23 H 1 0.908 0.01 . 2 . . . . . . . . 4425 1 792 . 1 1 72 72 VAL CA C 13 58.704 0.15 . 1 . . . . . . . . 4425 1 793 . 1 1 72 72 VAL CB C 13 36.401 0.15 . 1 . . . . . . . . 4425 1 794 . 1 1 72 72 VAL CG1 C 13 19.317 0.15 . 2 . . . . . . . . 4425 1 795 . 1 1 72 72 VAL CG2 C 13 24.321 0.15 . 2 . . . . . . . . 4425 1 796 . 1 1 72 72 VAL N N 15 113.492 0.20 . 1 . . . . . . . . 4425 1 797 . 1 1 73 73 GLU H H 1 8.197 0.01 . 1 . . . . . . . . 4425 1 798 . 1 1 73 73 GLU N N 15 119.901 0.20 . 1 . . . . . . . . 4425 1 799 . 1 1 74 74 PHE H H 1 8.276 0.01 . 1 . . . . . . . . 4425 1 800 . 1 1 74 74 PHE HA H 1 3.711 0.01 . 1 . . . . . . . . 4425 1 801 . 1 1 74 74 PHE HB2 H 1 3.068 0.01 . 2 . . . . . . . . 4425 1 802 . 1 1 74 74 PHE HB3 H 1 2.929 0.01 . 2 . . . . . . . . 4425 1 803 . 1 1 74 74 PHE HD1 H 1 7.065 0.01 . 1 . . . . . . . . 4425 1 804 . 1 1 74 74 PHE HD2 H 1 7.065 0.01 . 1 . . . . . . . . 4425 1 805 . 1 1 74 74 PHE HE1 H 1 7.407 0.01 . 1 . . . . . . . . 4425 1 806 . 1 1 74 74 PHE HE2 H 1 7.407 0.01 . 1 . . . . . . . . 4425 1 807 . 1 1 74 74 PHE HZ H 1 7.372 0.01 . 1 . . . . . . . . 4425 1 808 . 1 1 74 74 PHE CA C 13 60.259 0.15 . 1 . . . . . . . . 4425 1 809 . 1 1 74 74 PHE CB C 13 39.266 0.15 . 1 . . . . . . . . 4425 1 810 . 1 1 74 74 PHE CD1 C 13 131.585 0.15 . 1 . . . . . . . . 4425 1 811 . 1 1 74 74 PHE CD2 C 13 131.585 0.15 . 1 . . . . . . . . 4425 1 812 . 1 1 74 74 PHE CE1 C 13 131.725 0.15 . 1 . . . . . . . . 4425 1 813 . 1 1 74 74 PHE CE2 C 13 131.725 0.15 . 1 . . . . . . . . 4425 1 814 . 1 1 74 74 PHE CZ C 13 130.503 0.15 . 1 . . . . . . . . 4425 1 815 . 1 1 74 74 PHE N N 15 120.169 0.20 . 1 . . . . . . . . 4425 1 816 . 1 1 75 75 ASP H H 1 8.541 0.01 . 1 . . . . . . . . 4425 1 817 . 1 1 75 75 ASP HA H 1 3.994 0.01 . 1 . . . . . . . . 4425 1 818 . 1 1 75 75 ASP HB2 H 1 2.826 0.01 . 2 . . . . . . . . 4425 1 819 . 1 1 75 75 ASP HB3 H 1 2.084 0.01 . 2 . . . . . . . . 4425 1 820 . 1 1 75 75 ASP CA C 13 55.335 0.15 . 1 . . . . . . . . 4425 1 821 . 1 1 75 75 ASP CB C 13 40.287 0.15 . 1 . . . . . . . . 4425 1 822 . 1 1 75 75 ASP N N 15 124.856 0.20 . 1 . . . . . . . . 4425 1 823 . 1 1 76 76 GLU H H 1 7.692 0.01 . 1 . . . . . . . . 4425 1 824 . 1 1 76 76 GLU HA H 1 4.398 0.01 . 1 . . . . . . . . 4425 1 825 . 1 1 76 76 GLU HB2 H 1 2.176 0.01 . 2 . . . . . . . . 4425 1 826 . 1 1 76 76 GLU HB3 H 1 1.848 0.01 . 2 . . . . . . . . 4425 1 827 . 1 1 76 76 GLU CA C 13 55.008 0.15 . 1 . . . . . . . . 4425 1 828 . 1 1 76 76 GLU CB C 13 31.172 0.15 . 1 . . . . . . . . 4425 1 829 . 1 1 76 76 GLU N N 15 121.637 0.20 . 1 . . . . . . . . 4425 1 830 . 1 1 77 77 PRO HA H 1 4.467 0.01 . 1 . . . . . . . . 4425 1 831 . 1 1 77 77 PRO HB2 H 1 2.351 0.01 . 2 . . . . . . . . 4425 1 832 . 1 1 77 77 PRO HB3 H 1 1.959 0.01 . 2 . . . . . . . . 4425 1 833 . 1 1 77 77 PRO HG2 H 1 2.085 0.01 . 1 . . . . . . . . 4425 1 834 . 1 1 77 77 PRO HG3 H 1 2.085 0.01 . 1 . . . . . . . . 4425 1 835 . 1 1 77 77 PRO HD2 H 1 3.863 0.01 . 2 . . . . . . . . 4425 1 836 . 1 1 77 77 PRO HD3 H 1 3.702 0.01 . 2 . . . . . . . . 4425 1 837 . 1 1 77 77 PRO CG C 13 27.627 0.15 . 1 . . . . . . . . 4425 1 838 . 1 1 77 77 PRO CD C 13 50.686 0.15 . 1 . . . . . . . . 4425 1 839 . 1 1 78 78 LEU H H 1 8.957 0.01 . 1 . . . . . . . . 4425 1 840 . 1 1 78 78 LEU HA H 1 4.614 0.01 . 1 . . . . . . . . 4425 1 841 . 1 1 78 78 LEU HB2 H 1 1.852 0.01 . 2 . . . . . . . . 4425 1 842 . 1 1 78 78 LEU HB3 H 1 1.411 0.01 . 2 . . . . . . . . 4425 1 843 . 1 1 78 78 LEU HG H 1 2.031 0.01 . 1 . . . . . . . . 4425 1 844 . 1 1 78 78 LEU HD11 H 1 0.893 0.01 . 2 . . . . . . . . 4425 1 845 . 1 1 78 78 LEU HD12 H 1 0.893 0.01 . 2 . . . . . . . . 4425 1 846 . 1 1 78 78 LEU HD13 H 1 0.893 0.01 . 2 . . . . . . . . 4425 1 847 . 1 1 78 78 LEU HD21 H 1 0.710 0.01 . 2 . . . . . . . . 4425 1 848 . 1 1 78 78 LEU HD22 H 1 0.710 0.01 . 2 . . . . . . . . 4425 1 849 . 1 1 78 78 LEU HD23 H 1 0.710 0.01 . 2 . . . . . . . . 4425 1 850 . 1 1 78 78 LEU CA C 13 56.462 0.15 . 1 . . . . . . . . 4425 1 851 . 1 1 78 78 LEU CB C 13 45.657 0.15 . 1 . . . . . . . . 4425 1 852 . 1 1 78 78 LEU CG C 13 26.478 0.15 . 1 . . . . . . . . 4425 1 853 . 1 1 78 78 LEU CD1 C 13 25.906 0.15 . 2 . . . . . . . . 4425 1 854 . 1 1 78 78 LEU CD2 C 13 23.448 0.15 . 2 . . . . . . . . 4425 1 855 . 1 1 78 78 LEU N N 15 120.097 0.20 . 1 . . . . . . . . 4425 1 856 . 1 1 79 79 VAL H H 1 7.383 0.01 . 1 . . . . . . . . 4425 1 857 . 1 1 79 79 VAL HA H 1 4.832 0.01 . 1 . . . . . . . . 4425 1 858 . 1 1 79 79 VAL HB H 1 1.835 0.01 . 1 . . . . . . . . 4425 1 859 . 1 1 79 79 VAL HG11 H 1 1.131 0.01 . 2 . . . . . . . . 4425 1 860 . 1 1 79 79 VAL HG12 H 1 1.131 0.01 . 2 . . . . . . . . 4425 1 861 . 1 1 79 79 VAL HG13 H 1 1.131 0.01 . 2 . . . . . . . . 4425 1 862 . 1 1 79 79 VAL CA C 13 60.319 0.15 . 1 . . . . . . . . 4425 1 863 . 1 1 79 79 VAL CB C 13 38.394 0.15 . 1 . . . . . . . . 4425 1 864 . 1 1 79 79 VAL CG1 C 13 22.896 0.15 . 2 . . . . . . . . 4425 1 865 . 1 1 79 79 VAL N N 15 115.046 0.20 . 1 . . . . . . . . 4425 1 866 . 1 1 80 80 VAL H H 1 8.688 0.01 . 1 . . . . . . . . 4425 1 867 . 1 1 80 80 VAL HA H 1 4.917 0.01 . 1 . . . . . . . . 4425 1 868 . 1 1 80 80 VAL HB H 1 1.876 0.01 . 1 . . . . . . . . 4425 1 869 . 1 1 80 80 VAL HG11 H 1 0.889 0.01 . 2 . . . . . . . . 4425 1 870 . 1 1 80 80 VAL HG12 H 1 0.889 0.01 . 2 . . . . . . . . 4425 1 871 . 1 1 80 80 VAL HG13 H 1 0.889 0.01 . 2 . . . . . . . . 4425 1 872 . 1 1 80 80 VAL HG21 H 1 0.860 0.01 . 2 . . . . . . . . 4425 1 873 . 1 1 80 80 VAL HG22 H 1 0.860 0.01 . 2 . . . . . . . . 4425 1 874 . 1 1 80 80 VAL HG23 H 1 0.860 0.01 . 2 . . . . . . . . 4425 1 875 . 1 1 80 80 VAL CA C 13 61.466 0.15 . 1 . . . . . . . . 4425 1 876 . 1 1 80 80 VAL CB C 13 33.792 0.15 . 1 . . . . . . . . 4425 1 877 . 1 1 80 80 VAL CG1 C 13 21.313 0.15 . 2 . . . . . . . . 4425 1 878 . 1 1 80 80 VAL CG2 C 13 21.544 0.15 . 2 . . . . . . . . 4425 1 879 . 1 1 80 80 VAL N N 15 125.090 0.20 . 1 . . . . . . . . 4425 1 880 . 1 1 81 81 ILE H H 1 9.490 0.01 . 1 . . . . . . . . 4425 1 881 . 1 1 81 81 ILE HA H 1 4.817 0.01 . 1 . . . . . . . . 4425 1 882 . 1 1 81 81 ILE HB H 1 1.603 0.01 . 1 . . . . . . . . 4425 1 883 . 1 1 81 81 ILE HG12 H 1 1.679 0.01 . 2 . . . . . . . . 4425 1 884 . 1 1 81 81 ILE HG13 H 1 0.937 0.01 . 2 . . . . . . . . 4425 1 885 . 1 1 81 81 ILE HG21 H 1 0.677 0.01 . 1 . . . . . . . . 4425 1 886 . 1 1 81 81 ILE HG22 H 1 0.677 0.01 . 1 . . . . . . . . 4425 1 887 . 1 1 81 81 ILE HG23 H 1 0.677 0.01 . 1 . . . . . . . . 4425 1 888 . 1 1 81 81 ILE HD11 H 1 0.938 0.01 . 1 . . . . . . . . 4425 1 889 . 1 1 81 81 ILE HD12 H 1 0.938 0.01 . 1 . . . . . . . . 4425 1 890 . 1 1 81 81 ILE HD13 H 1 0.938 0.01 . 1 . . . . . . . . 4425 1 891 . 1 1 81 81 ILE CA C 13 60.150 0.15 . 1 . . . . . . . . 4425 1 892 . 1 1 81 81 ILE CB C 13 42.122 0.15 . 1 . . . . . . . . 4425 1 893 . 1 1 81 81 ILE CG1 C 13 28.400 0.15 . 1 . . . . . . . . 4425 1 894 . 1 1 81 81 ILE CG2 C 13 16.853 0.15 . 1 . . . . . . . . 4425 1 895 . 1 1 81 81 ILE CD1 C 13 14.208 0.15 . 1 . . . . . . . . 4425 1 896 . 1 1 81 81 ILE N N 15 129.575 0.20 . 1 . . . . . . . . 4425 1 897 . 1 1 82 82 GLU H H 1 9.277 0.01 . 1 . . . . . . . . 4425 1 898 . 1 1 82 82 GLU HA H 1 4.550 0.01 . 1 . . . . . . . . 4425 1 899 . 1 1 82 82 GLU HB2 H 1 2.046 0.01 . 2 . . . . . . . . 4425 1 900 . 1 1 82 82 GLU HB3 H 1 1.956 0.01 . 2 . . . . . . . . 4425 1 901 . 1 1 82 82 GLU HG2 H 1 2.350 0.01 . 2 . . . . . . . . 4425 1 902 . 1 1 82 82 GLU HG3 H 1 2.299 0.01 . 2 . . . . . . . . 4425 1 903 . 1 1 82 82 GLU CA C 13 58.086 0.15 . 1 . . . . . . . . 4425 1 904 . 1 1 82 82 GLU CB C 13 33.248 0.15 . 1 . . . . . . . . 4425 1 905 . 1 1 82 82 GLU CG C 13 36.661 0.15 . 1 . . . . . . . . 4425 1 906 . 1 1 82 82 GLU N N 15 132.540 0.20 . 1 . . . . . . . . 4425 1 stop_ save_