data_18591 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18591 _Entry.Title ; Solution NMR studies of the dimeric regulatory subunit IlvN of the E.coli Acetohydroxyacid synthase I (AHAS I) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-07-12 _Entry.Accession_date 2012-07-12 _Entry.Last_release_date 2012-07-24 _Entry.Original_release_date 2012-07-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Megha Karanth . N. . . 18591 2 Siddhartha Sarma . P. . . 18591 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18591 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ACT domain' . 18591 AHAS . 18591 'Branched chain amino acid biosynthesis' . 18591 IlvN . 18591 NMR . 18591 'Regulatory subunit' . 18591 Valine . 18591 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18591 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 387 18591 '15N chemical shifts' 98 18591 '1H chemical shifts' 647 18591 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 . . 2013-05-28 2012-07-12 original author 'original release' 18591 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16687 'dimeric regulatory subunit (ilvN) of E.coli AHAS I' 18591 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18591 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23205845 _Citation.Full_citation . _Citation.Title ; The coil-to-helix transition in IlvN regulates the allosteric control of Escherichia coli acetohydroxyacid synthase I ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 52 _Citation.Journal_issue 1 _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 70 _Citation.Page_last 83 _Citation.Year 2013 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Megha Karanth . N. . . 18591 1 2 Siddhartha Sarma . P. . . 18591 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'AHAS I' 18591 1 NMR 18591 1 ilvN 18591 1 'isoleucine, leucine and valine biosynthesis' 18591 1 valine 18591 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18591 _Assembly.ID 1 _Assembly.Name ilvN _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 11249.8 _Assembly.Enzyme_commission_number 2.2.1.6 _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'ilvN polypeptide 1' 1 $ilvN A . yes native no no . 'Polypeptide chain' . 18591 1 2 'L-Valine 1' 2 $entity_VAL B . no native no no . Ligand . 18591 1 3 'ilvN polypeptide 2' 1 $ilvN C . yes native no no . 'Polypeptide chain' . 18591 1 4 'L-Valine 2' 2 $entity_VAL D . no native no no . Ligand . 18591 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2F1F . . X-ray 1.75 Homologue 'Crystal structure of the regulatory subunit of acetohydroxyacid synthase isozyme III from E. coli' 18591 1 yes PDB 2FGC . . X-ray 2.3 Homologue 'Crystal structure of Acetolactate synthase- small subunit from Thermotoga maritima' 18591 1 yes PDB 2PC6 . . X-ray 2.5 Homologue 'Crystal structure of putative acetolactate synthase- small subunit from Nitrosomonas europaea' 18591 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Regulation of the catalytic activity of the AHAS I holoenzyme' 18591 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ilvN _Entity.Sf_category entity _Entity.Sf_framecode ilvN _Entity.Entry_ID 18591 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ilvN _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 ; GSMQNTTHDNVILELTVRNH PGVMTHVCGLFARRAFNVEG ILCLPIQDSDKSHIWLLVND DQRLEQMISQIDKLEDVVKV QRNQSDPTMFNKIAVFFQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-2 are part of the cloning artifact' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 98 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 2.2.1.6 _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'REGULATORY SUBUNIT OF E.COLI AHAS I' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 yes GB AAA62022 . 'Escherichia coli acetohydroxy acid synthase I, small subunit' . . . . . . . . . . . . . . 18591 1 2 yes GB AAC76693 . 'acetolactate synthase I, small subunit [Escherichia coli str. K-12 substr. MG1655]' . . . . . . . . . . . . . . 18591 1 3 yes REF NP_418126 . 'acetolactate synthase I, small subunit [Escherichia coli str. K-12 substr. MG1655]' . . . . . . . . . . . . . . 18591 1 4 yes UNP P0ADF8 . 'Acetolactate synthase isozyme 1 small subunit,ilvN' . . . . . . . . . . . . . . 18591 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Isoleucine, leucine, valine biosynthesis, pantothenate biosynthesis.' 18591 1 'branched amino acid biosynthesis' 18591 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 . GLY . 18591 1 2 . SER . 18591 1 3 . MET . 18591 1 4 . GLN . 18591 1 5 . ASN . 18591 1 6 . THR . 18591 1 7 . THR . 18591 1 8 . HIS . 18591 1 9 . ASP . 18591 1 10 . ASN . 18591 1 11 . VAL . 18591 1 12 . ILE . 18591 1 13 . LEU . 18591 1 14 . GLU . 18591 1 15 . LEU . 18591 1 16 . THR . 18591 1 17 . VAL . 18591 1 18 . ARG . 18591 1 19 . ASN . 18591 1 20 . HIS . 18591 1 21 . PRO . 18591 1 22 . GLY . 18591 1 23 . VAL . 18591 1 24 . MET . 18591 1 25 . THR . 18591 1 26 . HIS . 18591 1 27 . VAL . 18591 1 28 . CYS . 18591 1 29 . GLY . 18591 1 30 . LEU . 18591 1 31 . PHE . 18591 1 32 . ALA . 18591 1 33 . ARG . 18591 1 34 . ARG . 18591 1 35 . ALA . 18591 1 36 . PHE . 18591 1 37 . ASN . 18591 1 38 . VAL . 18591 1 39 . GLU . 18591 1 40 . GLY . 18591 1 41 . ILE . 18591 1 42 . LEU . 18591 1 43 . CYS . 18591 1 44 . LEU . 18591 1 45 . PRO . 18591 1 46 . ILE . 18591 1 47 . GLN . 18591 1 48 . ASP . 18591 1 49 . SER . 18591 1 50 . ASP . 18591 1 51 . LYS . 18591 1 52 . SER . 18591 1 53 . HIS . 18591 1 54 . ILE . 18591 1 55 . TRP . 18591 1 56 . LEU . 18591 1 57 . LEU . 18591 1 58 . VAL . 18591 1 59 . ASN . 18591 1 60 . ASP . 18591 1 61 . ASP . 18591 1 62 . GLN . 18591 1 63 . ARG . 18591 1 64 . LEU . 18591 1 65 . GLU . 18591 1 66 . GLN . 18591 1 67 . MET . 18591 1 68 . ILE . 18591 1 69 . SER . 18591 1 70 . GLN . 18591 1 71 . ILE . 18591 1 72 . ASP . 18591 1 73 . LYS . 18591 1 74 . LEU . 18591 1 75 . GLU . 18591 1 76 . ASP . 18591 1 77 . VAL . 18591 1 78 . VAL . 18591 1 79 . LYS . 18591 1 80 . VAL . 18591 1 81 . GLN . 18591 1 82 . ARG . 18591 1 83 . ASN . 18591 1 84 . GLN . 18591 1 85 . SER . 18591 1 86 . ASP . 18591 1 87 . PRO . 18591 1 88 . THR . 18591 1 89 . MET . 18591 1 90 . PHE . 18591 1 91 . ASN . 18591 1 92 . LYS . 18591 1 93 . ILE . 18591 1 94 . ALA . 18591 1 95 . VAL . 18591 1 96 . PHE . 18591 1 97 . PHE . 18591 1 98 . GLN . 18591 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 . GLY 1 1 18591 1 . SER 2 2 18591 1 . MET 3 3 18591 1 . GLN 4 4 18591 1 . ASN 5 5 18591 1 . THR 6 6 18591 1 . THR 7 7 18591 1 . HIS 8 8 18591 1 . ASP 9 9 18591 1 . ASN 10 10 18591 1 . VAL 11 11 18591 1 . ILE 12 12 18591 1 . LEU 13 13 18591 1 . GLU 14 14 18591 1 . LEU 15 15 18591 1 . THR 16 16 18591 1 . VAL 17 17 18591 1 . ARG 18 18 18591 1 . ASN 19 19 18591 1 . HIS 20 20 18591 1 . PRO 21 21 18591 1 . GLY 22 22 18591 1 . VAL 23 23 18591 1 . MET 24 24 18591 1 . THR 25 25 18591 1 . HIS 26 26 18591 1 . VAL 27 27 18591 1 . CYS 28 28 18591 1 . GLY 29 29 18591 1 . LEU 30 30 18591 1 . PHE 31 31 18591 1 . ALA 32 32 18591 1 . ARG 33 33 18591 1 . ARG 34 34 18591 1 . ALA 35 35 18591 1 . PHE 36 36 18591 1 . ASN 37 37 18591 1 . VAL 38 38 18591 1 . GLU 39 39 18591 1 . GLY 40 40 18591 1 . ILE 41 41 18591 1 . LEU 42 42 18591 1 . CYS 43 43 18591 1 . LEU 44 44 18591 1 . PRO 45 45 18591 1 . ILE 46 46 18591 1 . GLN 47 47 18591 1 . ASP 48 48 18591 1 . SER 49 49 18591 1 . ASP 50 50 18591 1 . LYS 51 51 18591 1 . SER 52 52 18591 1 . HIS 53 53 18591 1 . ILE 54 54 18591 1 . TRP 55 55 18591 1 . LEU 56 56 18591 1 . LEU 57 57 18591 1 . VAL 58 58 18591 1 . ASN 59 59 18591 1 . ASP 60 60 18591 1 . ASP 61 61 18591 1 . GLN 62 62 18591 1 . ARG 63 63 18591 1 . LEU 64 64 18591 1 . GLU 65 65 18591 1 . GLN 66 66 18591 1 . MET 67 67 18591 1 . ILE 68 68 18591 1 . SER 69 69 18591 1 . GLN 70 70 18591 1 . ILE 71 71 18591 1 . ASP 72 72 18591 1 . LYS 73 73 18591 1 . LEU 74 74 18591 1 . GLU 75 75 18591 1 . ASP 76 76 18591 1 . VAL 77 77 18591 1 . VAL 78 78 18591 1 . LYS 79 79 18591 1 . VAL 80 80 18591 1 . GLN 81 81 18591 1 . ARG 82 82 18591 1 . ASN 83 83 18591 1 . GLN 84 84 18591 1 . SER 85 85 18591 1 . ASP 86 86 18591 1 . PRO 87 87 18591 1 . THR 88 88 18591 1 . MET 89 89 18591 1 . PHE 90 90 18591 1 . ASN 91 91 18591 1 . LYS 92 92 18591 1 . ILE 93 93 18591 1 . ALA 94 94 18591 1 . VAL 95 95 18591 1 . PHE 96 96 18591 1 . PHE 97 97 18591 1 . GLN 98 98 18591 1 stop_ save_ save_entity_VAL _Entity.Sf_category entity _Entity.Sf_framecode entity_VAL _Entity.Entry_ID 18591 _Entity.ID 2 _Entity.BMRB_code VAL _Entity.Name VALINE _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 VAL _Entity.Nonpolymer_comp_label $chem_comp_VAL _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 117.146 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID VALINE BMRB 18591 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID VALINE BMRB 18591 2 VAL 'Three letter code' 18591 2 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 1 VAL $chem_comp_VAL 18591 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 VAL C 18591 2 2 1 VAL CA 18591 2 3 1 VAL CB 18591 2 4 1 VAL CG1 18591 2 5 1 VAL CG2 18591 2 6 1 VAL H 18591 2 7 1 VAL H2 18591 2 8 1 VAL HA 18591 2 9 1 VAL HB 18591 2 10 1 VAL HG11 18591 2 11 1 VAL HG12 18591 2 12 1 VAL HG13 18591 2 13 1 VAL HG21 18591 2 14 1 VAL HG22 18591 2 15 1 VAL HG23 18591 2 16 1 VAL HXT 18591 2 17 1 VAL N 18591 2 18 1 VAL O 18591 2 19 1 VAL OXT 18591 2 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 18591 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $ilvN . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli K-12 . . . . . . . . . . ilvN . 18591 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 18591 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $ilvN . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET-21a(+) . . . 18591 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_VAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_VAL _Chem_comp.Entry_ID 18591 _Chem_comp.ID VAL _Chem_comp.Provenance PDB _Chem_comp.Name VALINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code VAL _Chem_comp.PDB_code VAL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code V _Chem_comp.Three_letter_code VAL _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 8 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H11 N O2' _Chem_comp.Formula_weight 117.146 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 18591 VAL CC(C)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18591 VAL CC(C)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 18591 VAL CC(C)[CH](N)C(O)=O SMILES CACTVS 3.341 18591 VAL InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 InChI InChI 1.03 18591 VAL KZSNJWFQEVHDMF-BYPYZUCNSA-N InChIKey InChI 1.03 18591 VAL O=C(O)C(N)C(C)C SMILES ACDLabs 10.04 18591 VAL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-3-methyl-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18591 VAL L-valine 'SYSTEMATIC NAME' ACDLabs 10.04 18591 VAL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 11.009 . 2.661 . 48.464 . 1.564 -0.642 0.454 1 . 18591 VAL CA CA CA CA . C . . S 0 . . . 1 no no . . . . 10.415 . 3.985 . 48.550 . 0.145 -0.698 0.079 2 . 18591 VAL C C C C . C . . N 0 . . . 1 no no . . . . 10.002 . 4.429 . 49.975 . -0.037 -0.093 -1.288 3 . 18591 VAL O O O O . O . . N 0 . . . 1 no no . . . . 9.312 . 3.707 . 50.680 . 0.703 0.784 -1.664 4 . 18591 VAL CB CB CB CB . C . . N 0 . . . 1 no no . . . . 9.230 . 4.107 . 47.566 . -0.682 0.086 1.098 5 . 18591 VAL CG1 CG1 CG1 CG1 . C . . N 0 . . . 1 no no . . . . 8.585 . 5.457 . 47.708 . -0.497 -0.528 2.487 6 . 18591 VAL CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 no no . . . . 9.689 . 3.877 . 46.132 . -0.218 1.543 1.119 7 . 18591 VAL OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 10.377 . 5.639 . 50.362 . -1.022 -0.529 -2.089 8 . 18591 VAL H H H H . H . . N 0 . . . 1 no no . . . . 11.281 . 2.368 . 47.525 . 1.825 0.332 0.455 9 . 18591 VAL H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 10.386 . 1.968 . 48.881 . 1.624 -0.959 1.410 10 . 18591 VAL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 11.226 . 4.692 . 48.259 . -0.186 -1.736 0.064 11 . 18591 VAL HB HB HB HB . H . . N 0 . . . 1 no no . . . . 8.478 . 3.321 . 47.813 . -1.736 0.044 0.820 12 . 18591 VAL HG11 HG11 HG11 1HG1 . H . . N 0 . . . 0 no no . . . . 7.729 . 5.545 . 46.997 . -1.087 0.031 3.214 13 . 18591 VAL HG12 HG12 HG12 2HG1 . H . . N 0 . . . 0 no no . . . . 8.279 . 5.666 . 48.759 . -0.828 -1.566 2.472 14 . 18591 VAL HG13 HG13 HG13 3HG1 . H . . N 0 . . . 0 no no . . . . 9.319 . 6.287 . 47.584 . 0.555 -0.486 2.765 15 . 18591 VAL HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 no no . . . . 8.833 . 3.965 . 45.421 . 0.835 1.585 1.397 16 . 18591 VAL HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 no no . . . . 10.527 . 4.557 . 45.853 . -0.350 1.981 0.130 17 . 18591 VAL HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 no no . . . . 10.218 . 2.902 . 46.020 . -0.808 2.103 1.845 18 . 18591 VAL HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 10.123 . 5.911 . 51.236 . -1.139 -0.140 -2.967 19 . 18591 VAL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 18591 VAL 2 . SING N H no N 2 . 18591 VAL 3 . SING N H2 no N 3 . 18591 VAL 4 . SING CA C no N 4 . 18591 VAL 5 . SING CA CB no N 5 . 18591 VAL 6 . SING CA HA no N 6 . 18591 VAL 7 . DOUB C O no N 7 . 18591 VAL 8 . SING C OXT no N 8 . 18591 VAL 9 . SING CB CG1 no N 9 . 18591 VAL 10 . SING CB CG2 no N 10 . 18591 VAL 11 . SING CB HB no N 11 . 18591 VAL 12 . SING CG1 HG11 no N 12 . 18591 VAL 13 . SING CG1 HG12 no N 13 . 18591 VAL 14 . SING CG1 HG13 no N 14 . 18591 VAL 15 . SING CG2 HG21 no N 15 . 18591 VAL 16 . SING CG2 HG22 no N 16 . 18591 VAL 17 . SING CG2 HG23 no N 17 . 18591 VAL 18 . SING OXT HXT no N 18 . 18591 VAL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18591 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 IlvN '[U-98% 15N]' . . 1 $ilvN . . 0.4 . . mM . . . . 18591 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 18591 1 3 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 18591 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 18591 1 5 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 18591 1 6 L-Valine 'natural abundance' . . 2 $entity_VAL . . 5 . . mM . . . . 18591 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18591 1 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18591 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18591 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 IlvN '[U-98% 13C; U-98% 15N]' . . 1 $ilvN . . 0.4 . . mM . . . . 18591 2 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 18591 2 3 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 18591 2 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 18591 2 5 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 18591 2 6 L-Valine 'natural abundance' . . 2 $entity_VAL . . 5 . . mM . . . . 18591 2 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18591 2 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18591 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18591 _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 7.0 . pH 18591 1 pressure 1 . atm 18591 1 temperature 303 . K 18591 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18591 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18591 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18591 1 stop_ save_ save_ANSIG _Software.Sf_category software _Software.Sf_framecode ANSIG _Software.Entry_ID 18591 _Software.ID 2 _Software.Type . _Software.Name ANSIG _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Kraulis . . 18591 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18591 2 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 18591 _Software.ID 3 _Software.Type . _Software.Name xwinnmr _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18591 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18591 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18591 _Software.ID 4 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18591 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18591 4 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 18591 _Software.ID 5 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 18591 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18591 5 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 18591 _Software.ID 6 _Software.Type . _Software.Name PSVS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 18591 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18591 6 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 18591 _Software.ID 7 _Software.Type . _Software.Name Molmol _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 18591 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18591 7 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18591 _Software.ID 8 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18591 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18591 8 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18591 _Software.ID 9 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18591 9 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18591 9 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18591 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18591 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 18591 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 18591 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18591 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18591 1 3 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18591 1 4 '3D HN(CO)CA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18591 1 5 '3D trHNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18591 1 6 '3D trCBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18591 1 7 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18591 1 8 '3D HBHA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18591 1 9 '3D HCCH-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18591 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18591 1 11 '2D (HB)CB(CGCD)HD' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18591 1 12 '2D (HB)CB(CGCDCE)HE' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18591 1 13 '2D tr 1H-13C HSQC (AROMATIC)' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18591 1 14 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18591 1 15 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18591 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18591 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 18591 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 18591 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 18591 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18591 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 3 '3D HNCA' . . . 18591 1 4 '3D HN(CO)CA' . . . 18591 1 5 '3D trHNCACB' . . . 18591 1 6 '3D trCBCA(CO)NH' . . . 18591 1 7 '3D HNCO' . . . 18591 1 8 '3D HBHA(CO)NH' . . . 18591 1 9 '3D HCCH-COSY' . . . 18591 1 10 '3D HCCH-TOCSY' . . . 18591 1 11 '2D (HB)CB(CGCD)HD' . . . 18591 1 12 '2D (HB)CB(CGCDCE)HE' . . . 18591 1 13 '2D tr 1H-13C HSQC (AROMATIC)' . . . 18591 1 14 '3D 1H-15N NOESY' . . . 18591 1 15 '3D 1H-13C NOESY' . . . 18591 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.Ambiguity_set_ID _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 3 3 MET HA H 1 4.473 0.007 . 1 . . . . A 3 MET HA . 18591 1 2 . 1 1 3 3 MET HB2 H 1 2.100 0.007 . 2 . . . . A 3 MET HB2 . 18591 1 3 . 1 1 3 3 MET HB3 H 1 2.002 0.007 . 2 . . . . A 3 MET HB3 . 18591 1 4 . 1 1 3 3 MET CA C 13 55.710 0.250 . 1 . . . . A 3 MET CA . 18591 1 5 . 1 1 3 3 MET CB C 13 32.500 0.240 . 1 . . . . A 3 MET CB . 18591 1 6 . 1 1 4 4 GLN H H 1 8.338 0.007 . 1 . . . . A 4 GLN H . 18591 1 7 . 1 1 4 4 GLN HA H 1 4.325 0.007 . 1 . . . . A 4 GLN HA . 18591 1 8 . 1 1 4 4 GLN HB2 H 1 2.086 0.007 . 2 . . . . A 4 GLN HB2 . 18591 1 9 . 1 1 4 4 GLN HB3 H 1 1.968 0.007 . 2 . . . . A 4 GLN HB3 . 18591 1 10 . 1 1 4 4 GLN HE21 H 1 7.447 0.007 . 2 . . . . A 4 GLN HE21 . 18591 1 11 . 1 1 4 4 GLN HE22 H 1 6.797 0.007 . 2 . . . . A 4 GLN HE22 . 18591 1 12 . 1 1 4 4 GLN CA C 13 55.940 0.250 . 1 . . . . A 4 GLN CA . 18591 1 13 . 1 1 4 4 GLN CB C 13 29.470 0.240 . 1 . . . . A 4 GLN CB . 18591 1 14 . 1 1 4 4 GLN CG C 13 33.860 0.190 . 1 . . . . A 4 GLN CG . 18591 1 15 . 1 1 4 4 GLN N N 15 120.910 0.230 . 1 . . . . A 4 GLN N . 18591 1 16 . 1 1 5 5 ASN H H 1 8.465 0.007 . 1 . . . . A 5 ASN H . 18591 1 17 . 1 1 5 5 ASN HA H 1 4.807 0.007 . 1 . . . . A 5 ASN HA . 18591 1 18 . 1 1 5 5 ASN HB2 H 1 2.853 0.007 . 2 . . . . A 5 ASN HB2 . 18591 1 19 . 1 1 5 5 ASN HB3 H 1 2.753 0.007 . 2 . . . . A 5 ASN HB3 . 18591 1 20 . 1 1 5 5 ASN CA C 13 53.350 0.250 . 1 . . . . A 5 ASN CA . 18591 1 21 . 1 1 5 5 ASN CB C 13 38.920 0.240 . 1 . . . . A 5 ASN CB . 18591 1 22 . 1 1 5 5 ASN N N 15 119.880 0.230 . 1 . . . . A 5 ASN N . 18591 1 23 . 1 1 6 6 THR H H 1 8.129 0.007 . 1 . . . . A 6 THR H . 18591 1 24 . 1 1 6 6 THR HA H 1 4.436 0.007 . 1 . . . . A 6 THR HA . 18591 1 25 . 1 1 6 6 THR HB H 1 4.247 0.007 . 1 . . . . A 6 THR HB . 18591 1 26 . 1 1 6 6 THR C C 13 174.630 0.170 . 1 . . . . A 6 THR C . 18591 1 27 . 1 1 6 6 THR CA C 13 61.860 0.250 . 1 . . . . A 6 THR CA . 18591 1 28 . 1 1 6 6 THR CB C 13 69.760 0.240 . 1 . . . . A 6 THR CB . 18591 1 29 . 1 1 6 6 THR N N 15 114.060 0.230 . 1 . . . . A 6 THR N . 18591 1 30 . 1 1 7 7 THR H H 1 8.099 0.007 . 1 . . . . A 7 THR H . 18591 1 31 . 1 1 7 7 THR HA H 1 4.330 0.007 . 1 . . . . A 7 THR HA . 18591 1 32 . 1 1 7 7 THR HB H 1 4.213 0.007 . 1 . . . . A 7 THR HB . 18591 1 33 . 1 1 7 7 THR CA C 13 61.880 0.250 . 1 . . . . A 7 THR CA . 18591 1 34 . 1 1 7 7 THR CB C 13 69.790 0.240 . 1 . . . . A 7 THR CB . 18591 1 35 . 1 1 7 7 THR N N 15 115.480 0.230 . 1 . . . . A 7 THR N . 18591 1 36 . 1 1 8 8 HIS H H 1 8.249 0.007 . 1 . . . . A 8 HIS H . 18591 1 37 . 1 1 8 8 HIS HA H 1 4.705 0.007 . 1 . . . . A 8 HIS HA . 18591 1 38 . 1 1 8 8 HIS HB2 H 1 3.200 0.007 . 2 . . . . A 8 HIS HB2 . 18591 1 39 . 1 1 8 8 HIS HB3 H 1 3.036 0.007 . 2 . . . . A 8 HIS HB3 . 18591 1 40 . 1 1 8 8 HIS HD2 H 1 7.073 0.007 . 1 . . . . A 8 HIS HD2 . 18591 1 41 . 1 1 8 8 HIS C C 13 174.680 0.170 . 1 . . . . A 8 HIS C . 18591 1 42 . 1 1 8 8 HIS CA C 13 55.850 0.250 . 1 . . . . A 8 HIS CA . 18591 1 43 . 1 1 8 8 HIS CB C 13 30.750 0.240 . 1 . . . . A 8 HIS CB . 18591 1 44 . 1 1 8 8 HIS CD2 C 13 121.000 0.200 . 1 . . . . A 8 HIS CD2 . 18591 1 45 . 1 1 8 8 HIS N N 15 120.940 0.230 . 1 . . . . A 8 HIS N . 18591 1 46 . 1 1 9 9 ASP H H 1 8.414 0.007 . 1 . . . . A 9 ASP H . 18591 1 47 . 1 1 9 9 ASP HA H 1 4.721 0.007 . 1 . . . . A 9 ASP HA . 18591 1 48 . 1 1 9 9 ASP HB2 H 1 2.781 0.007 . 2 . . . . A 9 ASP HB2 . 18591 1 49 . 1 1 9 9 ASP HB3 H 1 2.585 0.007 . 2 . . . . A 9 ASP HB3 . 18591 1 50 . 1 1 9 9 ASP C C 13 175.460 0.170 . 1 . . . . A 9 ASP C . 18591 1 51 . 1 1 9 9 ASP CA C 13 54.450 0.250 . 1 . . . . A 9 ASP CA . 18591 1 52 . 1 1 9 9 ASP CB C 13 41.570 0.240 . 1 . . . . A 9 ASP CB . 18591 1 53 . 1 1 9 9 ASP N N 15 121.460 0.230 . 1 . . . . A 9 ASP N . 18591 1 54 . 1 1 10 10 ASN H H 1 8.367 0.007 . 1 . . . . A 10 ASN H . 18591 1 55 . 1 1 10 10 ASN HA H 1 5.251 0.007 . 1 . . . . A 10 ASN HA . 18591 1 56 . 1 1 10 10 ASN HB2 H 1 2.700 0.007 . 2 . . . . A 10 ASN HB2 . 18591 1 57 . 1 1 10 10 ASN HB3 H 1 2.597 0.007 . 2 . . . . A 10 ASN HB3 . 18591 1 58 . 1 1 10 10 ASN HD21 H 1 7.189 0.007 . 2 . . . . A 10 ASN HD21 . 18591 1 59 . 1 1 10 10 ASN HD22 H 1 6.893 0.007 . 2 . . . . A 10 ASN HD22 . 18591 1 60 . 1 1 10 10 ASN C C 13 174.510 0.170 . 1 . . . . A 10 ASN C . 18591 1 61 . 1 1 10 10 ASN CA C 13 52.830 0.250 . 1 . . . . A 10 ASN CA . 18591 1 62 . 1 1 10 10 ASN CB C 13 41.110 0.240 . 1 . . . . A 10 ASN CB . 18591 1 63 . 1 1 10 10 ASN N N 15 118.330 0.230 . 1 . . . . A 10 ASN N . 18591 1 64 . 1 1 10 10 ASN ND2 N 15 110.000 0.230 . 1 . . . . A 10 ASN ND2 . 18591 1 65 . 1 1 11 11 VAL H H 1 9.257 0.007 . 1 . . . . A 11 VAL H . 18591 1 66 . 1 1 11 11 VAL HA H 1 4.443 0.007 . 1 . . . . A 11 VAL HA . 18591 1 67 . 1 1 11 11 VAL HB H 1 1.954 0.007 . 1 . . . . A 11 VAL HB . 18591 1 68 . 1 1 11 11 VAL HG11 H 1 0.878 0.007 . 2 . . . . A 11 VAL HG11 . 18591 1 69 . 1 1 11 11 VAL HG12 H 1 0.878 0.007 . 2 . . . . A 11 VAL HG12 . 18591 1 70 . 1 1 11 11 VAL HG13 H 1 0.878 0.007 . 2 . . . . A 11 VAL HG13 . 18591 1 71 . 1 1 11 11 VAL HG21 H 1 0.839 0.007 . 2 . . . . A 11 VAL HG21 . 18591 1 72 . 1 1 11 11 VAL HG22 H 1 0.839 0.007 . 2 . . . . A 11 VAL HG22 . 18591 1 73 . 1 1 11 11 VAL HG23 H 1 0.839 0.007 . 2 . . . . A 11 VAL HG23 . 18591 1 74 . 1 1 11 11 VAL C C 13 173.230 0.170 . 1 . . . . A 11 VAL C . 18591 1 75 . 1 1 11 11 VAL CA C 13 60.800 0.250 . 1 . . . . A 11 VAL CA . 18591 1 76 . 1 1 11 11 VAL CB C 13 35.530 0.240 . 1 . . . . A 11 VAL CB . 18591 1 77 . 1 1 11 11 VAL CG1 C 13 20.820 0.190 . 2 . . . . A 11 VAL CG1 . 18591 1 78 . 1 1 11 11 VAL CG2 C 13 20.820 0.190 . 2 . . . . A 11 VAL CG2 . 18591 1 79 . 1 1 11 11 VAL N N 15 119.810 0.230 . 1 . . . . A 11 VAL N . 18591 1 80 . 1 1 12 12 ILE H H 1 8.310 0.007 . 1 . . . . A 12 ILE H . 18591 1 81 . 1 1 12 12 ILE HA H 1 5.475 0.007 . 1 . . . . A 12 ILE HA . 18591 1 82 . 1 1 12 12 ILE HB H 1 2.058 0.007 . 1 . . . . A 12 ILE HB . 18591 1 83 . 1 1 12 12 ILE HG12 H 1 1.720 0.007 . 2 . . . . A 12 ILE HG12 . 18591 1 84 . 1 1 12 12 ILE HG13 H 1 1.220 0.007 . 2 . . . . A 12 ILE HG13 . 18591 1 85 . 1 1 12 12 ILE HG21 H 1 1.157 0.007 . 1 . . . . A 12 ILE HG21 . 18591 1 86 . 1 1 12 12 ILE HG22 H 1 1.157 0.007 . 1 . . . . A 12 ILE HG22 . 18591 1 87 . 1 1 12 12 ILE HG23 H 1 1.157 0.007 . 1 . . . . A 12 ILE HG23 . 18591 1 88 . 1 1 12 12 ILE HD11 H 1 1.118 0.007 . 1 . . . . A 12 ILE HD11 . 18591 1 89 . 1 1 12 12 ILE HD12 H 1 1.118 0.007 . 1 . . . . A 12 ILE HD12 . 18591 1 90 . 1 1 12 12 ILE HD13 H 1 1.118 0.007 . 1 . . . . A 12 ILE HD13 . 18591 1 91 . 1 1 12 12 ILE C C 13 176.590 0.170 . 1 . . . . A 12 ILE C . 18591 1 92 . 1 1 12 12 ILE CA C 13 58.770 0.250 . 1 . . . . A 12 ILE CA . 18591 1 93 . 1 1 12 12 ILE CB C 13 39.210 0.240 . 1 . . . . A 12 ILE CB . 18591 1 94 . 1 1 12 12 ILE CG1 C 13 28.810 0.190 . 1 . . . . A 12 ILE CG1 . 18591 1 95 . 1 1 12 12 ILE CG2 C 13 18.660 0.190 . 1 . . . . A 12 ILE CG2 . 18591 1 96 . 1 1 12 12 ILE CD1 C 13 13.870 0.190 . 1 . . . . A 12 ILE CD1 . 18591 1 97 . 1 1 12 12 ILE N N 15 122.570 0.230 . 1 . . . . A 12 ILE N . 18591 1 98 . 1 1 13 13 LEU H H 1 9.422 0.007 . 1 . . . . A 13 LEU H . 18591 1 99 . 1 1 13 13 LEU HA H 1 4.976 0.007 . 1 . . . . A 13 LEU HA . 18591 1 100 . 1 1 13 13 LEU HB2 H 1 1.618 0.007 . 2 . . . . A 13 LEU HB2 . 18591 1 101 . 1 1 13 13 LEU HB3 H 1 1.291 0.007 . 2 . . . . A 13 LEU HB3 . 18591 1 102 . 1 1 13 13 LEU HG H 1 1.647 0.007 . 1 . . . . A 13 LEU HG . 18591 1 103 . 1 1 13 13 LEU HD11 H 1 0.847 0.007 . 2 . . . . A 13 LEU HD11 . 18591 1 104 . 1 1 13 13 LEU HD12 H 1 0.847 0.007 . 2 . . . . A 13 LEU HD12 . 18591 1 105 . 1 1 13 13 LEU HD13 H 1 0.847 0.007 . 2 . . . . A 13 LEU HD13 . 18591 1 106 . 1 1 13 13 LEU HD21 H 1 0.792 0.007 . 2 . . . . A 13 LEU HD21 . 18591 1 107 . 1 1 13 13 LEU HD22 H 1 0.792 0.007 . 2 . . . . A 13 LEU HD22 . 18591 1 108 . 1 1 13 13 LEU HD23 H 1 0.792 0.007 . 2 . . . . A 13 LEU HD23 . 18591 1 109 . 1 1 13 13 LEU C C 13 174.890 0.170 . 1 . . . . A 13 LEU C . 18591 1 110 . 1 1 13 13 LEU CA C 13 53.000 0.250 . 1 . . . . A 13 LEU CA . 18591 1 111 . 1 1 13 13 LEU CB C 13 44.590 0.240 . 1 . . . . A 13 LEU CB . 18591 1 112 . 1 1 13 13 LEU CG C 13 26.750 0.190 . 1 . . . . A 13 LEU CG . 18591 1 113 . 1 1 13 13 LEU CD1 C 13 25.310 0.190 . 2 . . . . A 13 LEU CD1 . 18591 1 114 . 1 1 13 13 LEU CD2 C 13 24.270 0.190 . 2 . . . . A 13 LEU CD2 . 18591 1 115 . 1 1 13 13 LEU N N 15 128.000 0.230 . 1 . . . . A 13 LEU N . 18591 1 116 . 1 1 14 14 GLU H H 1 9.105 0.007 . 1 . . . . A 14 GLU H . 18591 1 117 . 1 1 14 14 GLU HA H 1 5.194 0.007 . 1 . . . . A 14 GLU HA . 18591 1 118 . 1 1 14 14 GLU HB2 H 1 1.803 0.007 . 2 . . . . A 14 GLU HB2 . 18591 1 119 . 1 1 14 14 GLU HB3 H 1 1.727 0.007 . 2 . . . . A 14 GLU HB3 . 18591 1 120 . 1 1 14 14 GLU C C 13 175.210 0.170 . 1 . . . . A 14 GLU C . 18591 1 121 . 1 1 14 14 GLU CA C 13 54.410 0.250 . 1 . . . . A 14 GLU CA . 18591 1 122 . 1 1 14 14 GLU CB C 13 33.300 0.240 . 1 . . . . A 14 GLU CB . 18591 1 123 . 1 1 14 14 GLU N N 15 123.120 0.230 . 1 . . . . A 14 GLU N . 18591 1 124 . 1 1 15 15 LEU H H 1 9.628 0.007 . 1 . . . . A 15 LEU H . 18591 1 125 . 1 1 15 15 LEU HA H 1 5.394 0.007 . 1 . . . . A 15 LEU HA . 18591 1 126 . 1 1 15 15 LEU HB2 H 1 1.534 0.007 . 2 . . . . A 15 LEU HB2 . 18591 1 127 . 1 1 15 15 LEU HB3 H 1 1.510 0.007 . 2 . . . . A 15 LEU HB3 . 18591 1 128 . 1 1 15 15 LEU HG H 1 1.687 0.007 . 1 . . . . A 15 LEU HG . 18591 1 129 . 1 1 15 15 LEU HD11 H 1 0.782 0.007 . 2 . . . . A 15 LEU HD11 . 18591 1 130 . 1 1 15 15 LEU HD12 H 1 0.782 0.007 . 2 . . . . A 15 LEU HD12 . 18591 1 131 . 1 1 15 15 LEU HD13 H 1 0.782 0.007 . 2 . . . . A 15 LEU HD13 . 18591 1 132 . 1 1 15 15 LEU HD21 H 1 0.754 0.007 . 2 . . . . A 15 LEU HD21 . 18591 1 133 . 1 1 15 15 LEU HD22 H 1 0.754 0.007 . 2 . . . . A 15 LEU HD22 . 18591 1 134 . 1 1 15 15 LEU HD23 H 1 0.754 0.007 . 2 . . . . A 15 LEU HD23 . 18591 1 135 . 1 1 15 15 LEU C C 13 176.290 0.170 . 1 . . . . A 15 LEU C . 18591 1 136 . 1 1 15 15 LEU CA C 13 54.170 0.250 . 1 . . . . A 15 LEU CA . 18591 1 137 . 1 1 15 15 LEU CB C 13 45.220 0.240 . 1 . . . . A 15 LEU CB . 18591 1 138 . 1 1 15 15 LEU CG C 13 29.190 0.190 . 1 . . . . A 15 LEU CG . 18591 1 139 . 1 1 15 15 LEU CD1 C 13 28.250 0.190 . 2 . . . . A 15 LEU CD1 . 18591 1 140 . 1 1 15 15 LEU CD2 C 13 25.770 0.190 . 2 . . . . A 15 LEU CD2 . 18591 1 141 . 1 1 15 15 LEU N N 15 125.570 0.230 . 1 . . . . A 15 LEU N . 18591 1 142 . 1 1 16 16 THR H H 1 8.660 0.007 . 1 . . . . A 16 THR H . 18591 1 143 . 1 1 16 16 THR HA H 1 5.024 0.007 . 1 . . . . A 16 THR HA . 18591 1 144 . 1 1 16 16 THR HB H 1 3.765 0.007 . 1 . . . . A 16 THR HB . 18591 1 145 . 1 1 16 16 THR HG21 H 1 0.975 0.007 . 1 . . . . A 16 THR HG21 . 18591 1 146 . 1 1 16 16 THR HG22 H 1 0.975 0.007 . 1 . . . . A 16 THR HG22 . 18591 1 147 . 1 1 16 16 THR HG23 H 1 0.975 0.007 . 1 . . . . A 16 THR HG23 . 18591 1 148 . 1 1 16 16 THR C C 13 174.580 0.170 . 1 . . . . A 16 THR C . 18591 1 149 . 1 1 16 16 THR CA C 13 62.470 0.250 . 1 . . . . A 16 THR CA . 18591 1 150 . 1 1 16 16 THR CB C 13 69.450 0.240 . 1 . . . . A 16 THR CB . 18591 1 151 . 1 1 16 16 THR CG2 C 13 21.090 0.190 . 1 . . . . A 16 THR CG2 . 18591 1 152 . 1 1 16 16 THR N N 15 118.820 0.230 . 1 . . . . A 16 THR N . 18591 1 153 . 1 1 17 17 VAL H H 1 8.992 0.007 . 1 . . . . A 17 VAL H . 18591 1 154 . 1 1 17 17 VAL HA H 1 5.424 0.007 . 1 . . . . A 17 VAL HA . 18591 1 155 . 1 1 17 17 VAL HB H 1 2.320 0.007 . 1 . . . . A 17 VAL HB . 18591 1 156 . 1 1 17 17 VAL HG11 H 1 0.760 0.007 . 2 . . . . A 17 VAL HG11 . 18591 1 157 . 1 1 17 17 VAL HG12 H 1 0.760 0.007 . 2 . . . . A 17 VAL HG12 . 18591 1 158 . 1 1 17 17 VAL HG13 H 1 0.760 0.007 . 2 . . . . A 17 VAL HG13 . 18591 1 159 . 1 1 17 17 VAL HG21 H 1 0.536 0.007 . 2 . . . . A 17 VAL HG21 . 18591 1 160 . 1 1 17 17 VAL HG22 H 1 0.536 0.007 . 2 . . . . A 17 VAL HG22 . 18591 1 161 . 1 1 17 17 VAL HG23 H 1 0.536 0.007 . 2 . . . . A 17 VAL HG23 . 18591 1 162 . 1 1 17 17 VAL C C 13 174.590 0.170 . 1 . . . . A 17 VAL C . 18591 1 163 . 1 1 17 17 VAL CA C 13 57.700 0.250 . 1 . . . . A 17 VAL CA . 18591 1 164 . 1 1 17 17 VAL CB C 13 35.880 0.240 . 1 . . . . A 17 VAL CB . 18591 1 165 . 1 1 17 17 VAL CG1 C 13 23.100 0.190 . 2 . . . . A 17 VAL CG1 . 18591 1 166 . 1 1 17 17 VAL CG2 C 13 19.380 0.190 . 2 . . . . A 17 VAL CG2 . 18591 1 167 . 1 1 17 17 VAL N N 15 118.240 0.230 . 1 . . . . A 17 VAL N . 18591 1 168 . 1 1 18 18 ARG H H 1 8.444 0.007 . 1 . . . . A 18 ARG H . 18591 1 169 . 1 1 18 18 ARG HA H 1 4.247 0.007 . 1 . . . . A 18 ARG HA . 18591 1 170 . 1 1 18 18 ARG HB2 H 1 1.479 0.007 . 2 . . . . A 18 ARG HB2 . 18591 1 171 . 1 1 18 18 ARG HB3 H 1 1.529 0.007 . 2 . . . . A 18 ARG HB3 . 18591 1 172 . 1 1 18 18 ARG HG2 H 1 1.658 0.007 . 2 . . . . A 18 ARG HG2 . 18591 1 173 . 1 1 18 18 ARG HG3 H 1 1.372 0.007 . 2 . . . . A 18 ARG HG3 . 18591 1 174 . 1 1 18 18 ARG HD2 H 1 3.149 0.007 . 2 . . . . A 18 ARG HD2 . 18591 1 175 . 1 1 18 18 ARG HD3 H 1 3.086 0.007 . 2 . . . . A 18 ARG HD3 . 18591 1 176 . 1 1 18 18 ARG C C 13 175.190 0.170 . 1 . . . . A 18 ARG C . 18591 1 177 . 1 1 18 18 ARG CA C 13 56.990 0.250 . 1 . . . . A 18 ARG CA . 18591 1 178 . 1 1 18 18 ARG CB C 13 30.430 0.240 . 1 . . . . A 18 ARG CB . 18591 1 179 . 1 1 18 18 ARG CG C 13 28.080 0.190 . 1 . . . . A 18 ARG CG . 18591 1 180 . 1 1 18 18 ARG CD C 13 43.130 0.190 . 1 . . . . A 18 ARG CD . 18591 1 181 . 1 1 18 18 ARG N N 15 119.900 0.230 . 1 . . . . A 18 ARG N . 18591 1 182 . 1 1 19 19 ASN H H 1 8.980 0.007 . 1 . . . . A 19 ASN H . 18591 1 183 . 1 1 19 19 ASN HA H 1 4.579 0.007 . 1 . . . . A 19 ASN HA . 18591 1 184 . 1 1 19 19 ASN HB2 H 1 2.737 0.007 . 2 . . . . A 19 ASN HB2 . 18591 1 185 . 1 1 19 19 ASN HB3 H 1 2.737 0.007 . 2 . . . . A 19 ASN HB3 . 18591 1 186 . 1 1 19 19 ASN HD21 H 1 8.114 0.007 . 2 . . . . A 19 ASN HD21 . 18591 1 187 . 1 1 19 19 ASN HD22 H 1 7.365 0.007 . 2 . . . . A 19 ASN HD22 . 18591 1 188 . 1 1 19 19 ASN C C 13 173.560 0.170 . 1 . . . . A 19 ASN C . 18591 1 189 . 1 1 19 19 ASN CA C 13 51.440 0.250 . 1 . . . . A 19 ASN CA . 18591 1 190 . 1 1 19 19 ASN CB C 13 36.010 0.240 . 1 . . . . A 19 ASN CB . 18591 1 191 . 1 1 19 19 ASN N N 15 121.240 0.230 . 1 . . . . A 19 ASN N . 18591 1 192 . 1 1 19 19 ASN ND2 N 15 114.020 0.230 . 1 . . . . A 19 ASN ND2 . 18591 1 193 . 1 1 20 20 HIS H H 1 7.364 0.007 . 1 . . . . A 20 HIS H . 18591 1 194 . 1 1 20 20 HIS HA H 1 4.910 0.007 . 1 . . . . A 20 HIS HA . 18591 1 195 . 1 1 20 20 HIS HB2 H 1 3.048 0.007 . 2 . . . . A 20 HIS HB2 . 18591 1 196 . 1 1 20 20 HIS HB3 H 1 2.897 0.007 . 2 . . . . A 20 HIS HB3 . 18591 1 197 . 1 1 20 20 HIS HD2 H 1 6.863 0.007 . 1 . . . . A 20 HIS HD2 . 18591 1 198 . 1 1 20 20 HIS CA C 13 52.540 0.250 . 1 . . . . A 20 HIS CA . 18591 1 199 . 1 1 20 20 HIS CB C 13 31.420 0.240 . 1 . . . . A 20 HIS CB . 18591 1 200 . 1 1 20 20 HIS CD2 C 13 119.750 0.200 . 1 . . . . A 20 HIS CD2 . 18591 1 201 . 1 1 20 20 HIS N N 15 120.900 0.230 . 1 . . . . A 20 HIS N . 18591 1 202 . 1 1 21 21 PRO HA H 1 4.475 0.007 . 1 . . . . A 21 PRO HA . 18591 1 203 . 1 1 21 21 PRO HB2 H 1 2.030 0.007 . 2 . . . . A 21 PRO HB2 . 18591 1 204 . 1 1 21 21 PRO HB3 H 1 1.870 0.007 . 2 . . . . A 21 PRO HB3 . 18591 1 205 . 1 1 21 21 PRO C C 13 177.670 0.170 . 1 . . . . A 21 PRO C . 18591 1 206 . 1 1 22 22 GLY H H 1 8.284 0.007 . 1 . . . . A 22 GLY H . 18591 1 207 . 1 1 22 22 GLY HA2 H 1 4.374 0.007 . 2 . . . . A 22 GLY HA2 . 18591 1 208 . 1 1 22 22 GLY HA3 H 1 3.613 0.007 . 2 . . . . A 22 GLY HA3 . 18591 1 209 . 1 1 22 22 GLY C C 13 174.340 0.170 . 1 . . . . A 22 GLY C . 18591 1 210 . 1 1 22 22 GLY CA C 13 46.210 0.250 . 1 . . . . A 22 GLY CA . 18591 1 211 . 1 1 22 22 GLY N N 15 109.140 0.230 . 1 . . . . A 22 GLY N . 18591 1 212 . 1 1 23 23 VAL H H 1 7.275 0.007 . 1 . . . . A 23 VAL H . 18591 1 213 . 1 1 23 23 VAL HA H 1 3.757 0.007 . 1 . . . . A 23 VAL HA . 18591 1 214 . 1 1 23 23 VAL HB H 1 1.950 0.007 . 1 . . . . A 23 VAL HB . 18591 1 215 . 1 1 23 23 VAL HG11 H 1 1.150 0.007 . 2 . . . . A 23 VAL HG11 . 18591 1 216 . 1 1 23 23 VAL HG12 H 1 1.150 0.007 . 2 . . . . A 23 VAL HG12 . 18591 1 217 . 1 1 23 23 VAL HG13 H 1 1.150 0.007 . 2 . . . . A 23 VAL HG13 . 18591 1 218 . 1 1 23 23 VAL HG21 H 1 0.960 0.007 . 2 . . . . A 23 VAL HG21 . 18591 1 219 . 1 1 23 23 VAL HG22 H 1 0.960 0.007 . 2 . . . . A 23 VAL HG22 . 18591 1 220 . 1 1 23 23 VAL HG23 H 1 0.960 0.007 . 2 . . . . A 23 VAL HG23 . 18591 1 221 . 1 1 23 23 VAL C C 13 178.250 0.170 . 1 . . . . A 23 VAL C . 18591 1 222 . 1 1 23 23 VAL CA C 13 67.400 0.250 . 1 . . . . A 23 VAL CA . 18591 1 223 . 1 1 23 23 VAL CB C 13 33.050 0.240 . 1 . . . . A 23 VAL CB . 18591 1 224 . 1 1 23 23 VAL CG1 C 13 22.920 0.190 . 2 . . . . A 23 VAL CG1 . 18591 1 225 . 1 1 23 23 VAL CG2 C 13 19.960 0.190 . 2 . . . . A 23 VAL CG2 . 18591 1 226 . 1 1 23 23 VAL N N 15 123.230 0.230 . 1 . . . . A 23 VAL N . 18591 1 227 . 1 1 24 24 MET H H 1 9.887 0.007 . 1 . . . . A 24 MET H . 18591 1 228 . 1 1 24 24 MET HA H 1 4.280 0.007 . 1 . . . . A 24 MET HA . 18591 1 229 . 1 1 24 24 MET HB2 H 1 2.184 0.007 . 2 . . . . A 24 MET HB2 . 18591 1 230 . 1 1 24 24 MET HB3 H 1 1.795 0.007 . 2 . . . . A 24 MET HB3 . 18591 1 231 . 1 1 24 24 MET C C 13 178.410 0.170 . 1 . . . . A 24 MET C . 18591 1 232 . 1 1 24 24 MET CA C 13 56.920 0.250 . 1 . . . . A 24 MET CA . 18591 1 233 . 1 1 24 24 MET CB C 13 32.010 0.240 . 1 . . . . A 24 MET CB . 18591 1 234 . 1 1 24 24 MET N N 15 117.800 0.230 . 1 . . . . A 24 MET N . 18591 1 235 . 1 1 25 25 THR H H 1 7.204 0.007 . 1 . . . . A 25 THR H . 18591 1 236 . 1 1 25 25 THR HA H 1 3.998 0.007 . 1 . . . . A 25 THR HA . 18591 1 237 . 1 1 25 25 THR HB H 1 3.598 0.007 . 1 . . . . A 25 THR HB . 18591 1 238 . 1 1 25 25 THR HG21 H 1 1.081 0.007 . 1 . . . . A 25 THR HG21 . 18591 1 239 . 1 1 25 25 THR HG22 H 1 1.081 0.007 . 1 . . . . A 25 THR HG22 . 18591 1 240 . 1 1 25 25 THR HG23 H 1 1.081 0.007 . 1 . . . . A 25 THR HG23 . 18591 1 241 . 1 1 25 25 THR C C 13 176.770 0.170 . 1 . . . . A 25 THR C . 18591 1 242 . 1 1 25 25 THR CA C 13 67.910 0.250 . 1 . . . . A 25 THR CA . 18591 1 243 . 1 1 25 25 THR CB C 13 67.800 0.190 . 1 . . . . A 25 THR CB . 18591 1 244 . 1 1 25 25 THR CG2 C 13 21.080 0.190 . 1 . . . . A 25 THR CG2 . 18591 1 245 . 1 1 25 25 THR N N 15 114.340 0.230 . 1 . . . . A 25 THR N . 18591 1 246 . 1 1 26 26 HIS H H 1 7.652 0.007 . 1 . . . . A 26 HIS H . 18591 1 247 . 1 1 26 26 HIS HA H 1 4.521 0.007 . 1 . . . . A 26 HIS HA . 18591 1 248 . 1 1 26 26 HIS HB2 H 1 3.320 0.007 . 2 . . . . A 26 HIS HB2 . 18591 1 249 . 1 1 26 26 HIS HB3 H 1 3.123 0.007 . 2 . . . . A 26 HIS HB3 . 18591 1 250 . 1 1 26 26 HIS HD2 H 1 7.014 0.007 . 1 . . . . A 26 HIS HD2 . 18591 1 251 . 1 1 26 26 HIS C C 13 178.450 0.170 . 1 . . . . A 26 HIS C . 18591 1 252 . 1 1 26 26 HIS CA C 13 58.870 0.250 . 1 . . . . A 26 HIS CA . 18591 1 253 . 1 1 26 26 HIS CB C 13 30.740 0.240 . 1 . . . . A 26 HIS CB . 18591 1 254 . 1 1 26 26 HIS CD2 C 13 120.650 0.200 . 1 . . . . A 26 HIS CD2 . 18591 1 255 . 1 1 26 26 HIS N N 15 122.200 0.230 . 1 . . . . A 26 HIS N . 18591 1 256 . 1 1 27 27 VAL H H 1 8.174 0.007 . 1 . . . . A 27 VAL H . 18591 1 257 . 1 1 27 27 VAL HA H 1 3.475 0.007 . 1 . . . . A 27 VAL HA . 18591 1 258 . 1 1 27 27 VAL HB H 1 2.145 0.007 . 1 . . . . A 27 VAL HB . 18591 1 259 . 1 1 27 27 VAL HG11 H 1 0.876 0.007 . 2 . . . . A 27 VAL HG11 . 18591 1 260 . 1 1 27 27 VAL HG12 H 1 0.876 0.007 . 2 . . . . A 27 VAL HG12 . 18591 1 261 . 1 1 27 27 VAL HG13 H 1 0.876 0.007 . 2 . . . . A 27 VAL HG13 . 18591 1 262 . 1 1 27 27 VAL HG21 H 1 0.874 0.007 . 2 . . . . A 27 VAL HG21 . 18591 1 263 . 1 1 27 27 VAL HG22 H 1 0.874 0.007 . 2 . . . . A 27 VAL HG22 . 18591 1 264 . 1 1 27 27 VAL HG23 H 1 0.874 0.007 . 2 . . . . A 27 VAL HG23 . 18591 1 265 . 1 1 27 27 VAL C C 13 177.330 0.170 . 1 . . . . A 27 VAL C . 18591 1 266 . 1 1 27 27 VAL CA C 13 67.140 0.250 . 1 . . . . A 27 VAL CA . 18591 1 267 . 1 1 27 27 VAL CB C 13 32.490 0.240 . 1 . . . . A 27 VAL CB . 18591 1 268 . 1 1 27 27 VAL CG1 C 13 21.220 0.190 . 2 . . . . A 27 VAL CG1 . 18591 1 269 . 1 1 27 27 VAL CG2 C 13 22.420 0.190 . 2 . . . . A 27 VAL CG2 . 18591 1 270 . 1 1 27 27 VAL N N 15 117.620 0.230 . 1 . . . . A 27 VAL N . 18591 1 271 . 1 1 28 28 CYS H H 1 8.479 0.007 . 1 . . . . A 28 CYS H . 18591 1 272 . 1 1 28 28 CYS HA H 1 4.237 0.007 . 1 . . . . A 28 CYS HA . 18591 1 273 . 1 1 28 28 CYS HB2 H 1 3.248 0.007 . 2 . . . . A 28 CYS HB2 . 18591 1 274 . 1 1 28 28 CYS HB3 H 1 2.745 0.007 . 2 . . . . A 28 CYS HB3 . 18591 1 275 . 1 1 28 28 CYS C C 13 177.450 0.170 . 1 . . . . A 28 CYS C . 18591 1 276 . 1 1 28 28 CYS CA C 13 65.360 0.250 . 1 . . . . A 28 CYS CA . 18591 1 277 . 1 1 28 28 CYS CB C 13 26.280 0.240 . 1 . . . . A 28 CYS CB . 18591 1 278 . 1 1 28 28 CYS N N 15 113.570 0.230 . 1 . . . . A 28 CYS N . 18591 1 279 . 1 1 29 29 GLY H H 1 8.293 0.007 . 1 . . . . A 29 GLY H . 18591 1 280 . 1 1 29 29 GLY HA2 H 1 3.969 0.007 . 2 . . . . A 29 GLY HA2 . 18591 1 281 . 1 1 29 29 GLY HA3 H 1 3.969 0.007 . 2 . . . . A 29 GLY HA3 . 18591 1 282 . 1 1 29 29 GLY C C 13 175.970 0.170 . 1 . . . . A 29 GLY C . 18591 1 283 . 1 1 29 29 GLY CA C 13 47.210 0.250 . 1 . . . . A 29 GLY CA . 18591 1 284 . 1 1 29 29 GLY N N 15 109.990 0.230 . 1 . . . . A 29 GLY N . 18591 1 285 . 1 1 30 30 LEU H H 1 7.273 0.007 . 1 . . . . A 30 LEU H . 18591 1 286 . 1 1 30 30 LEU HA H 1 4.013 0.007 . 1 . . . . A 30 LEU HA . 18591 1 287 . 1 1 30 30 LEU HB2 H 1 1.807 0.007 . 2 . . . . A 30 LEU HB2 . 18591 1 288 . 1 1 30 30 LEU HB3 H 1 1.262 0.007 . 2 . . . . A 30 LEU HB3 . 18591 1 289 . 1 1 30 30 LEU HG H 1 1.833 0.007 . 1 . . . . A 30 LEU HG . 18591 1 290 . 1 1 30 30 LEU HD11 H 1 0.730 0.007 . 2 . . . . A 30 LEU HD11 . 18591 1 291 . 1 1 30 30 LEU HD12 H 1 0.730 0.007 . 2 . . . . A 30 LEU HD12 . 18591 1 292 . 1 1 30 30 LEU HD13 H 1 0.730 0.007 . 2 . . . . A 30 LEU HD13 . 18591 1 293 . 1 1 30 30 LEU HD21 H 1 0.690 0.007 . 2 . . . . A 30 LEU HD21 . 18591 1 294 . 1 1 30 30 LEU HD22 H 1 0.690 0.007 . 2 . . . . A 30 LEU HD22 . 18591 1 295 . 1 1 30 30 LEU HD23 H 1 0.690 0.007 . 2 . . . . A 30 LEU HD23 . 18591 1 296 . 1 1 30 30 LEU C C 13 179.390 0.170 . 1 . . . . A 30 LEU C . 18591 1 297 . 1 1 30 30 LEU CA C 13 58.100 0.250 . 1 . . . . A 30 LEU CA . 18591 1 298 . 1 1 30 30 LEU CB C 13 41.670 0.240 . 1 . . . . A 30 LEU CB . 18591 1 299 . 1 1 30 30 LEU CG C 13 26.650 0.190 . 1 . . . . A 30 LEU CG . 18591 1 300 . 1 1 30 30 LEU CD1 C 13 26.620 0.190 . 2 . . . . A 30 LEU CD1 . 18591 1 301 . 1 1 30 30 LEU CD2 C 13 23.470 0.190 . 2 . . . . A 30 LEU CD2 . 18591 1 302 . 1 1 30 30 LEU N N 15 121.540 0.230 . 1 . . . . A 30 LEU N . 18591 1 303 . 1 1 31 31 PHE H H 1 6.967 0.007 . 1 . . . . A 31 PHE H . 18591 1 304 . 1 1 31 31 PHE HA H 1 4.052 0.007 . 1 . . . . A 31 PHE HA . 18591 1 305 . 1 1 31 31 PHE HB2 H 1 3.710 0.007 . 2 . . . . A 31 PHE HB2 . 18591 1 306 . 1 1 31 31 PHE HB3 H 1 3.181 0.007 . 2 . . . . A 31 PHE HB3 . 18591 1 307 . 1 1 31 31 PHE HD1 H 1 7.069 0.007 . 3 . . . . A 31 PHE HD1 . 18591 1 308 . 1 1 31 31 PHE HD2 H 1 7.069 0.007 . 3 . . . . A 31 PHE HD2 . 18591 1 309 . 1 1 31 31 PHE HE1 H 1 6.567 0.007 . 3 . . . . A 31 PHE HE1 . 18591 1 310 . 1 1 31 31 PHE HE2 H 1 6.567 0.007 . 3 . . . . A 31 PHE HE2 . 18591 1 311 . 1 1 31 31 PHE C C 13 178.940 0.170 . 1 . . . . A 31 PHE C . 18591 1 312 . 1 1 31 31 PHE CA C 13 61.620 0.250 . 1 . . . . A 31 PHE CA . 18591 1 313 . 1 1 31 31 PHE CB C 13 37.730 0.240 . 1 . . . . A 31 PHE CB . 18591 1 314 . 1 1 31 31 PHE CD1 C 13 132.700 0.200 . 5 . . . . A 31 PHE CD1 . 18591 1 315 . 1 1 31 31 PHE CD2 C 13 132.700 0.200 . 5 . . . . A 31 PHE CD2 . 18591 1 316 . 1 1 31 31 PHE CE1 C 13 130.660 0.200 . 3 . . . . A 31 PHE CE1 . 18591 1 317 . 1 1 31 31 PHE CE2 C 13 130.660 0.200 . 3 . . . . A 31 PHE CE2 . 18591 1 318 . 1 1 31 31 PHE N N 15 117.050 0.230 . 1 . . . . A 31 PHE N . 18591 1 319 . 1 1 32 32 ALA H H 1 8.734 0.007 . 1 . . . . A 32 ALA H . 18591 1 320 . 1 1 32 32 ALA HA H 1 3.876 0.007 . 1 . . . . A 32 ALA HA . 18591 1 321 . 1 1 32 32 ALA HB1 H 1 1.613 0.007 . 1 . . . . A 32 ALA HB1 . 18591 1 322 . 1 1 32 32 ALA HB2 H 1 1.613 0.007 . 1 . . . . A 32 ALA HB2 . 18591 1 323 . 1 1 32 32 ALA HB3 H 1 1.613 0.007 . 1 . . . . A 32 ALA HB3 . 18591 1 324 . 1 1 32 32 ALA C C 13 181.490 0.170 . 1 . . . . A 32 ALA C . 18591 1 325 . 1 1 32 32 ALA CA C 13 56.030 0.250 . 1 . . . . A 32 ALA CA . 18591 1 326 . 1 1 32 32 ALA CB C 13 19.660 0.240 . 1 . . . . A 32 ALA CB . 18591 1 327 . 1 1 32 32 ALA N N 15 123.200 0.230 . 1 . . . . A 32 ALA N . 18591 1 328 . 1 1 33 33 ARG H H 1 8.200 0.007 . 1 . . . . A 33 ARG H . 18591 1 329 . 1 1 33 33 ARG HA H 1 4.181 0.007 . 1 . . . . A 33 ARG HA . 18591 1 330 . 1 1 33 33 ARG HB2 H 1 1.964 0.007 . 2 . . . . A 33 ARG HB2 . 18591 1 331 . 1 1 33 33 ARG HB3 H 1 1.906 0.007 . 2 . . . . A 33 ARG HB3 . 18591 1 332 . 1 1 33 33 ARG HG2 H 1 1.819 0.007 . 2 . . . . A 33 ARG HG2 . 18591 1 333 . 1 1 33 33 ARG HG3 H 1 1.759 0.007 . 2 . . . . A 33 ARG HG3 . 18591 1 334 . 1 1 33 33 ARG HD2 H 1 3.231 0.007 . 2 . . . . A 33 ARG HD2 . 18591 1 335 . 1 1 33 33 ARG HD3 H 1 3.167 0.007 . 2 . . . . A 33 ARG HD3 . 18591 1 336 . 1 1 33 33 ARG C C 13 177.090 0.170 . 1 . . . . A 33 ARG C . 18591 1 337 . 1 1 33 33 ARG CA C 13 58.660 0.250 . 1 . . . . A 33 ARG CA . 18591 1 338 . 1 1 33 33 ARG CB C 13 30.080 0.240 . 1 . . . . A 33 ARG CB . 18591 1 339 . 1 1 33 33 ARG CG C 13 27.610 0.190 . 1 . . . . A 33 ARG CG . 18591 1 340 . 1 1 33 33 ARG CD C 13 43.510 0.190 . 1 . . . . A 33 ARG CD . 18591 1 341 . 1 1 33 33 ARG N N 15 117.070 0.230 . 1 . . . . A 33 ARG N . 18591 1 342 . 1 1 34 34 ARG H H 1 7.113 0.007 . 1 . . . . A 34 ARG H . 18591 1 343 . 1 1 34 34 ARG HA H 1 4.535 0.007 . 1 . . . . A 34 ARG HA . 18591 1 344 . 1 1 34 34 ARG HB2 H 1 2.181 0.007 . 2 . . . . A 34 ARG HB2 . 18591 1 345 . 1 1 34 34 ARG HB3 H 1 1.681 0.007 . 2 . . . . A 34 ARG HB3 . 18591 1 346 . 1 1 34 34 ARG HG2 H 1 1.747 0.007 . 2 . . . . A 34 ARG HG2 . 18591 1 347 . 1 1 34 34 ARG HG3 H 1 1.642 0.007 . 2 . . . . A 34 ARG HG3 . 18591 1 348 . 1 1 34 34 ARG HD2 H 1 3.169 0.007 . 2 . . . . A 34 ARG HD2 . 18591 1 349 . 1 1 34 34 ARG HD3 H 1 3.169 0.007 . 2 . . . . A 34 ARG HD3 . 18591 1 350 . 1 1 34 34 ARG C C 13 174.540 0.170 . 1 . . . . A 34 ARG C . 18591 1 351 . 1 1 34 34 ARG CA C 13 54.160 0.250 . 1 . . . . A 34 ARG CA . 18591 1 352 . 1 1 34 34 ARG CB C 13 30.190 0.240 . 1 . . . . A 34 ARG CB . 18591 1 353 . 1 1 34 34 ARG CG C 13 27.260 0.190 . 1 . . . . A 34 ARG CG . 18591 1 354 . 1 1 34 34 ARG CD C 13 42.980 0.190 . 1 . . . . A 34 ARG CD . 18591 1 355 . 1 1 34 34 ARG N N 15 116.870 0.230 . 1 . . . . A 34 ARG N . 18591 1 356 . 1 1 35 35 ALA H H 1 8.147 0.007 . 1 . . . . A 35 ALA H . 18591 1 357 . 1 1 35 35 ALA HA H 1 3.715 0.007 . 1 . . . . A 35 ALA HA . 18591 1 358 . 1 1 35 35 ALA HB1 H 1 1.427 0.007 . 1 . . . . A 35 ALA HB1 . 18591 1 359 . 1 1 35 35 ALA HB2 H 1 1.427 0.007 . 1 . . . . A 35 ALA HB2 . 18591 1 360 . 1 1 35 35 ALA HB3 H 1 1.427 0.007 . 1 . . . . A 35 ALA HB3 . 18591 1 361 . 1 1 35 35 ALA C C 13 174.540 0.170 . 1 . . . . A 35 ALA C . 18591 1 362 . 1 1 35 35 ALA CA C 13 53.130 0.250 . 1 . . . . A 35 ALA CA . 18591 1 363 . 1 1 35 35 ALA CB C 13 16.510 0.240 . 1 . . . . A 35 ALA CB . 18591 1 364 . 1 1 35 35 ALA N N 15 121.080 0.230 . 1 . . . . A 35 ALA N . 18591 1 365 . 1 1 36 36 PHE H H 1 8.207 0.007 . 1 . . . . A 36 PHE H . 18591 1 366 . 1 1 36 36 PHE HA H 1 4.812 0.007 . 1 . . . . A 36 PHE HA . 18591 1 367 . 1 1 36 36 PHE HB2 H 1 3.581 0.007 . 2 . . . . A 36 PHE HB2 . 18591 1 368 . 1 1 36 36 PHE HB3 H 1 2.620 0.007 . 2 . . . . A 36 PHE HB3 . 18591 1 369 . 1 1 36 36 PHE HD1 H 1 7.283 0.007 . 3 . . . . A 36 PHE HD1 . 18591 1 370 . 1 1 36 36 PHE HD2 H 1 7.283 0.007 . 3 . . . . A 36 PHE HD2 . 18591 1 371 . 1 1 36 36 PHE C C 13 174.880 0.170 . 1 . . . . A 36 PHE C . 18591 1 372 . 1 1 36 36 PHE CA C 13 55.410 0.250 . 1 . . . . A 36 PHE CA . 18591 1 373 . 1 1 36 36 PHE CB C 13 41.380 0.240 . 1 . . . . A 36 PHE CB . 18591 1 374 . 1 1 36 36 PHE N N 15 121.290 0.230 . 1 . . . . A 36 PHE N . 18591 1 375 . 1 1 37 37 ASN H H 1 9.189 0.007 . 1 . . . . A 37 ASN H . 18591 1 376 . 1 1 37 37 ASN HA H 1 4.357 0.007 . 1 . . . . A 37 ASN HA . 18591 1 377 . 1 1 37 37 ASN HB2 H 1 2.653 0.007 . 2 . . . . A 37 ASN HB2 . 18591 1 378 . 1 1 37 37 ASN HB3 H 1 2.522 0.007 . 2 . . . . A 37 ASN HB3 . 18591 1 379 . 1 1 37 37 ASN HD21 H 1 7.723 0.007 . 2 . . . . A 37 ASN HD21 . 18591 1 380 . 1 1 37 37 ASN HD22 H 1 6.551 0.007 . 2 . . . . A 37 ASN HD22 . 18591 1 381 . 1 1 37 37 ASN C C 13 173.740 0.170 . 1 . . . . A 37 ASN C . 18591 1 382 . 1 1 37 37 ASN CA C 13 55.090 0.250 . 1 . . . . A 37 ASN CA . 18591 1 383 . 1 1 37 37 ASN CB C 13 40.630 0.240 . 1 . . . . A 37 ASN CB . 18591 1 384 . 1 1 37 37 ASN N N 15 126.540 0.230 . 1 . . . . A 37 ASN N . 18591 1 385 . 1 1 37 37 ASN ND2 N 15 116.460 0.230 . 1 . . . . A 37 ASN ND2 . 18591 1 386 . 1 1 38 38 VAL H H 1 8.323 0.007 . 1 . . . . A 38 VAL H . 18591 1 387 . 1 1 38 38 VAL HA H 1 3.904 0.007 . 1 . . . . A 38 VAL HA . 18591 1 388 . 1 1 38 38 VAL HB H 1 1.644 0.007 . 1 . . . . A 38 VAL HB . 18591 1 389 . 1 1 38 38 VAL HG11 H 1 0.447 0.007 . 2 . . . . A 38 VAL HG11 . 18591 1 390 . 1 1 38 38 VAL HG12 H 1 0.447 0.007 . 2 . . . . A 38 VAL HG12 . 18591 1 391 . 1 1 38 38 VAL HG13 H 1 0.447 0.007 . 2 . . . . A 38 VAL HG13 . 18591 1 392 . 1 1 38 38 VAL HG21 H 1 0.205 0.007 . 2 . . . . A 38 VAL HG21 . 18591 1 393 . 1 1 38 38 VAL HG22 H 1 0.205 0.007 . 2 . . . . A 38 VAL HG22 . 18591 1 394 . 1 1 38 38 VAL HG23 H 1 0.205 0.007 . 2 . . . . A 38 VAL HG23 . 18591 1 395 . 1 1 38 38 VAL C C 13 175.960 0.170 . 1 . . . . A 38 VAL C . 18591 1 396 . 1 1 38 38 VAL CA C 13 62.330 0.250 . 1 . . . . A 38 VAL CA . 18591 1 397 . 1 1 38 38 VAL CB C 13 31.850 0.240 . 1 . . . . A 38 VAL CB . 18591 1 398 . 1 1 38 38 VAL CG1 C 13 22.900 0.190 . 2 . . . . A 38 VAL CG1 . 18591 1 399 . 1 1 38 38 VAL CG2 C 13 20.120 0.190 . 2 . . . . A 38 VAL CG2 . 18591 1 400 . 1 1 38 38 VAL N N 15 123.630 0.230 . 1 . . . . A 38 VAL N . 18591 1 401 . 1 1 39 39 GLU H H 1 8.080 0.007 . 1 . . . . A 39 GLU H . 18591 1 402 . 1 1 39 39 GLU HA H 1 4.301 0.007 . 1 . . . . A 39 GLU HA . 18591 1 403 . 1 1 39 39 GLU HB2 H 1 1.882 0.007 . 2 . . . . A 39 GLU HB2 . 18591 1 404 . 1 1 39 39 GLU HB3 H 1 1.428 0.007 . 2 . . . . A 39 GLU HB3 . 18591 1 405 . 1 1 39 39 GLU C C 13 176.570 0.170 . 1 . . . . A 39 GLU C . 18591 1 406 . 1 1 39 39 GLU CA C 13 57.040 0.250 . 1 . . . . A 39 GLU CA . 18591 1 407 . 1 1 39 39 GLU CB C 13 29.750 0.240 . 1 . . . . A 39 GLU CB . 18591 1 408 . 1 1 39 39 GLU N N 15 125.360 0.230 . 1 . . . . A 39 GLU N . 18591 1 409 . 1 1 40 40 GLY H H 1 7.396 0.007 . 1 . . . . A 40 GLY H . 18591 1 410 . 1 1 40 40 GLY HA2 H 1 4.598 0.007 . 2 . . . . A 40 GLY HA2 . 18591 1 411 . 1 1 40 40 GLY HA3 H 1 4.598 0.007 . 2 . . . . A 40 GLY HA3 . 18591 1 412 . 1 1 40 40 GLY C C 13 171.860 0.170 . 1 . . . . A 40 GLY C . 18591 1 413 . 1 1 40 40 GLY CA C 13 43.580 0.250 . 1 . . . . A 40 GLY CA . 18591 1 414 . 1 1 40 40 GLY N N 15 104.170 0.230 . 1 . . . . A 40 GLY N . 18591 1 415 . 1 1 41 41 ILE H H 1 8.445 0.007 . 1 . . . . A 41 ILE H . 18591 1 416 . 1 1 41 41 ILE HA H 1 5.104 0.007 . 1 . . . . A 41 ILE HA . 18591 1 417 . 1 1 41 41 ILE HB H 1 1.385 0.007 . 1 . . . . A 41 ILE HB . 18591 1 418 . 1 1 41 41 ILE HG12 H 1 0.879 0.007 . 2 . . . . A 41 ILE HG12 . 18591 1 419 . 1 1 41 41 ILE HG13 H 1 1.221 0.007 . 2 . . . . A 41 ILE HG13 . 18591 1 420 . 1 1 41 41 ILE HG21 H 1 0.679 0.007 . 1 . . . . A 41 ILE HG21 . 18591 1 421 . 1 1 41 41 ILE HG22 H 1 0.679 0.007 . 1 . . . . A 41 ILE HG22 . 18591 1 422 . 1 1 41 41 ILE HG23 H 1 0.679 0.007 . 1 . . . . A 41 ILE HG23 . 18591 1 423 . 1 1 41 41 ILE HD11 H 1 0.598 0.007 . 1 . . . . A 41 ILE HD11 . 18591 1 424 . 1 1 41 41 ILE HD12 H 1 0.598 0.007 . 1 . . . . A 41 ILE HD12 . 18591 1 425 . 1 1 41 41 ILE HD13 H 1 0.598 0.007 . 1 . . . . A 41 ILE HD13 . 18591 1 426 . 1 1 41 41 ILE C C 13 174.350 0.170 . 1 . . . . A 41 ILE C . 18591 1 427 . 1 1 41 41 ILE CA C 13 60.710 0.250 . 1 . . . . A 41 ILE CA . 18591 1 428 . 1 1 41 41 ILE CB C 13 44.270 0.240 . 1 . . . . A 41 ILE CB . 18591 1 429 . 1 1 41 41 ILE CG1 C 13 27.670 0.190 . 1 . . . . A 41 ILE CG1 . 18591 1 430 . 1 1 41 41 ILE CG2 C 13 17.280 0.190 . 1 . . . . A 41 ILE CG2 . 18591 1 431 . 1 1 41 41 ILE CD1 C 13 14.680 0.190 . 1 . . . . A 41 ILE CD1 . 18591 1 432 . 1 1 41 41 ILE N N 15 118.880 0.230 . 1 . . . . A 41 ILE N . 18591 1 433 . 1 1 42 42 LEU H H 1 9.387 0.007 . 1 . . . . A 42 LEU H . 18591 1 434 . 1 1 42 42 LEU HA H 1 5.498 0.007 . 1 . . . . A 42 LEU HA . 18591 1 435 . 1 1 42 42 LEU HB2 H 1 1.881 0.007 . 2 . . . . A 42 LEU HB2 . 18591 1 436 . 1 1 42 42 LEU HB3 H 1 1.204 0.007 . 2 . . . . A 42 LEU HB3 . 18591 1 437 . 1 1 42 42 LEU HG H 1 1.528 0.007 . 1 . . . . A 42 LEU HG . 18591 1 438 . 1 1 42 42 LEU HD11 H 1 1.068 0.007 . 2 . . . . A 42 LEU HD11 . 18591 1 439 . 1 1 42 42 LEU HD12 H 1 1.068 0.007 . 2 . . . . A 42 LEU HD12 . 18591 1 440 . 1 1 42 42 LEU HD13 H 1 1.068 0.007 . 2 . . . . A 42 LEU HD13 . 18591 1 441 . 1 1 42 42 LEU HD21 H 1 -0.200 0.007 . 2 . . . . A 42 LEU HD21 . 18591 1 442 . 1 1 42 42 LEU HD22 H 1 -0.200 0.007 . 2 . . . . A 42 LEU HD22 . 18591 1 443 . 1 1 42 42 LEU HD23 H 1 -0.200 0.007 . 2 . . . . A 42 LEU HD23 . 18591 1 444 . 1 1 42 42 LEU C C 13 174.320 0.170 . 1 . . . . A 42 LEU C . 18591 1 445 . 1 1 42 42 LEU CA C 13 54.440 0.250 . 1 . . . . A 42 LEU CA . 18591 1 446 . 1 1 42 42 LEU CB C 13 45.000 0.240 . 1 . . . . A 42 LEU CB . 18591 1 447 . 1 1 42 42 LEU CG C 13 28.010 0.190 . 1 . . . . A 42 LEU CG . 18591 1 448 . 1 1 42 42 LEU CD1 C 13 23.120 0.190 . 2 . . . . A 42 LEU CD1 . 18591 1 449 . 1 1 42 42 LEU CD2 C 13 25.950 0.190 . 2 . . . . A 42 LEU CD2 . 18591 1 450 . 1 1 42 42 LEU N N 15 128.010 0.230 . 1 . . . . A 42 LEU N . 18591 1 451 . 1 1 43 43 CYS H H 1 9.825 0.007 . 1 . . . . A 43 CYS H . 18591 1 452 . 1 1 43 43 CYS HA H 1 5.883 0.007 . 1 . . . . A 43 CYS HA . 18591 1 453 . 1 1 43 43 CYS HB2 H 1 2.688 0.007 . 2 . . . . A 43 CYS HB2 . 18591 1 454 . 1 1 43 43 CYS HB3 H 1 2.277 0.007 . 2 . . . . A 43 CYS HB3 . 18591 1 455 . 1 1 43 43 CYS C C 13 173.280 0.170 . 1 . . . . A 43 CYS C . 18591 1 456 . 1 1 43 43 CYS CA C 13 56.910 0.250 . 1 . . . . A 43 CYS CA . 18591 1 457 . 1 1 43 43 CYS CB C 13 28.750 0.240 . 1 . . . . A 43 CYS CB . 18591 1 458 . 1 1 43 43 CYS N N 15 128.470 0.230 . 1 . . . . A 43 CYS N . 18591 1 459 . 1 1 44 44 LEU H H 1 9.029 0.007 . 1 . . . . A 44 LEU H . 18591 1 460 . 1 1 44 44 LEU HA H 1 5.302 0.007 . 1 . . . . A 44 LEU HA . 18591 1 461 . 1 1 44 44 LEU HB2 H 1 1.950 0.007 . 2 . . . . A 44 LEU HB2 . 18591 1 462 . 1 1 44 44 LEU HB3 H 1 1.790 0.007 . 2 . . . . A 44 LEU HB3 . 18591 1 463 . 1 1 44 44 LEU HG H 1 1.782 0.007 . 1 . . . . A 44 LEU HG . 18591 1 464 . 1 1 44 44 LEU HD11 H 1 1.321 0.007 . 2 . . . . A 44 LEU HD11 . 18591 1 465 . 1 1 44 44 LEU HD12 H 1 1.321 0.007 . 2 . . . . A 44 LEU HD12 . 18591 1 466 . 1 1 44 44 LEU HD13 H 1 1.321 0.007 . 2 . . . . A 44 LEU HD13 . 18591 1 467 . 1 1 44 44 LEU HD21 H 1 1.057 0.007 . 2 . . . . A 44 LEU HD21 . 18591 1 468 . 1 1 44 44 LEU HD22 H 1 1.057 0.007 . 2 . . . . A 44 LEU HD22 . 18591 1 469 . 1 1 44 44 LEU HD23 H 1 1.057 0.007 . 2 . . . . A 44 LEU HD23 . 18591 1 470 . 1 1 44 44 LEU CA C 13 50.920 0.250 . 1 . . . . A 44 LEU CA . 18591 1 471 . 1 1 44 44 LEU CB C 13 45.910 0.240 . 1 . . . . A 44 LEU CB . 18591 1 472 . 1 1 44 44 LEU CG C 13 26.870 0.190 . 1 . . . . A 44 LEU CG . 18591 1 473 . 1 1 44 44 LEU CD1 C 13 24.710 0.190 . 2 . . . . A 44 LEU CD1 . 18591 1 474 . 1 1 44 44 LEU CD2 C 13 26.540 0.190 . 2 . . . . A 44 LEU CD2 . 18591 1 475 . 1 1 44 44 LEU N N 15 127.490 0.230 . 1 . . . . A 44 LEU N . 18591 1 476 . 1 1 45 45 PRO HA H 1 4.984 0.007 . 1 . . . . A 45 PRO HA . 18591 1 477 . 1 1 45 45 PRO HB2 H 1 2.260 0.007 . 2 . . . . A 45 PRO HB2 . 18591 1 478 . 1 1 45 45 PRO HB3 H 1 1.836 0.007 . 2 . . . . A 45 PRO HB3 . 18591 1 479 . 1 1 45 45 PRO HG2 H 1 2.012 0.007 . 2 . . . . A 45 PRO HG2 . 18591 1 480 . 1 1 45 45 PRO HG3 H 1 2.012 0.007 . 2 . . . . A 45 PRO HG3 . 18591 1 481 . 1 1 45 45 PRO HD2 H 1 3.988 0.007 . 2 . . . . A 45 PRO HD2 . 18591 1 482 . 1 1 45 45 PRO HD3 H 1 3.627 0.007 . 2 . . . . A 45 PRO HD3 . 18591 1 483 . 1 1 45 45 PRO C C 13 176.860 0.170 . 1 . . . . A 45 PRO C . 18591 1 484 . 1 1 45 45 PRO CA C 13 62.420 0.250 . 1 . . . . A 45 PRO CA . 18591 1 485 . 1 1 45 45 PRO CB C 13 32.150 0.240 . 1 . . . . A 45 PRO CB . 18591 1 486 . 1 1 45 45 PRO CG C 13 27.310 0.190 . 1 . . . . A 45 PRO CG . 18591 1 487 . 1 1 45 45 PRO CD C 13 50.070 0.190 . 1 . . . . A 45 PRO CD . 18591 1 488 . 1 1 46 46 ILE H H 1 8.412 0.007 . 1 . . . . A 46 ILE H . 18591 1 489 . 1 1 46 46 ILE HA H 1 4.121 0.007 . 1 . . . . A 46 ILE HA . 18591 1 490 . 1 1 46 46 ILE HB H 1 1.593 0.007 . 1 . . . . A 46 ILE HB . 18591 1 491 . 1 1 46 46 ILE HG12 H 1 1.345 0.007 . 2 . . . . A 46 ILE HG12 . 18591 1 492 . 1 1 46 46 ILE HG13 H 1 0.850 0.007 . 2 . . . . A 46 ILE HG13 . 18591 1 493 . 1 1 46 46 ILE HG21 H 1 0.850 0.007 . 1 . . . . A 46 ILE HG21 . 18591 1 494 . 1 1 46 46 ILE HG22 H 1 0.850 0.007 . 1 . . . . A 46 ILE HG22 . 18591 1 495 . 1 1 46 46 ILE HG23 H 1 0.850 0.007 . 1 . . . . A 46 ILE HG23 . 18591 1 496 . 1 1 46 46 ILE HD11 H 1 0.404 0.007 . 1 . . . . A 46 ILE HD11 . 18591 1 497 . 1 1 46 46 ILE HD12 H 1 0.404 0.007 . 1 . . . . A 46 ILE HD12 . 18591 1 498 . 1 1 46 46 ILE HD13 H 1 0.404 0.007 . 1 . . . . A 46 ILE HD13 . 18591 1 499 . 1 1 46 46 ILE C C 13 176.800 0.170 . 1 . . . . A 46 ILE C . 18591 1 500 . 1 1 46 46 ILE CA C 13 61.360 0.250 . 1 . . . . A 46 ILE CA . 18591 1 501 . 1 1 46 46 ILE CB C 13 37.190 0.240 . 1 . . . . A 46 ILE CB . 18591 1 502 . 1 1 46 46 ILE CG1 C 13 28.230 0.190 . 1 . . . . A 46 ILE CG1 . 18591 1 503 . 1 1 46 46 ILE CG2 C 13 17.170 0.190 . 1 . . . . A 46 ILE CG2 . 18591 1 504 . 1 1 46 46 ILE CD1 C 13 13.620 0.190 . 1 . . . . A 46 ILE CD1 . 18591 1 505 . 1 1 46 46 ILE N N 15 124.090 0.230 . 1 . . . . A 46 ILE N . 18591 1 506 . 1 1 47 47 GLN H H 1 8.761 0.007 . 1 . . . . A 47 GLN H . 18591 1 507 . 1 1 47 47 GLN HA H 1 3.975 0.007 . 1 . . . . A 47 GLN HA . 18591 1 508 . 1 1 47 47 GLN HB2 H 1 2.032 0.007 . 2 . . . . A 47 GLN HB2 . 18591 1 509 . 1 1 47 47 GLN HB3 H 1 1.970 0.007 . 2 . . . . A 47 GLN HB3 . 18591 1 510 . 1 1 47 47 GLN HG2 H 1 2.374 0.007 . 2 . . . . A 47 GLN HG2 . 18591 1 511 . 1 1 47 47 GLN HG3 H 1 2.374 0.007 . 2 . . . . A 47 GLN HG3 . 18591 1 512 . 1 1 47 47 GLN CA C 13 57.490 0.250 . 1 . . . . A 47 GLN CA . 18591 1 513 . 1 1 47 47 GLN CB C 13 28.840 0.240 . 1 . . . . A 47 GLN CB . 18591 1 514 . 1 1 47 47 GLN CG C 13 33.610 0.190 . 1 . . . . A 47 GLN CG . 18591 1 515 . 1 1 47 47 GLN N N 15 129.990 0.230 . 1 . . . . A 47 GLN N . 18591 1 516 . 1 1 48 48 ASP H H 1 8.894 0.007 . 1 . . . . A 48 ASP H . 18591 1 517 . 1 1 48 48 ASP HA H 1 4.336 0.007 . 1 . . . . A 48 ASP HA . 18591 1 518 . 1 1 48 48 ASP HB2 H 1 2.901 0.007 . 2 . . . . A 48 ASP HB2 . 18591 1 519 . 1 1 48 48 ASP HB3 H 1 2.738 0.007 . 2 . . . . A 48 ASP HB3 . 18591 1 520 . 1 1 48 48 ASP C C 13 174.380 0.170 . 1 . . . . A 48 ASP C . 18591 1 521 . 1 1 48 48 ASP CA C 13 55.420 0.250 . 1 . . . . A 48 ASP CA . 18591 1 522 . 1 1 48 48 ASP CB C 13 39.270 0.240 . 1 . . . . A 48 ASP CB . 18591 1 523 . 1 1 48 48 ASP N N 15 119.340 0.230 . 1 . . . . A 48 ASP N . 18591 1 524 . 1 1 49 49 SER H H 1 7.823 0.007 . 1 . . . . A 49 SER H . 18591 1 525 . 1 1 49 49 SER HA H 1 4.921 0.007 . 1 . . . . A 49 SER HA . 18591 1 526 . 1 1 49 49 SER HB2 H 1 3.886 0.007 . 2 . . . . A 49 SER HB2 . 18591 1 527 . 1 1 49 49 SER HB3 H 1 3.694 0.007 . 2 . . . . A 49 SER HB3 . 18591 1 528 . 1 1 49 49 SER C C 13 173.060 0.170 . 1 . . . . A 49 SER C . 18591 1 529 . 1 1 49 49 SER CA C 13 57.380 0.250 . 1 . . . . A 49 SER CA . 18591 1 530 . 1 1 49 49 SER CB C 13 67.310 0.240 . 1 . . . . A 49 SER CB . 18591 1 531 . 1 1 49 49 SER N N 15 112.040 0.230 . 1 . . . . A 49 SER N . 18591 1 532 . 1 1 50 50 ASP H H 1 8.360 0.007 . 1 . . . . A 50 ASP H . 18591 1 533 . 1 1 50 50 ASP HA H 1 4.986 0.007 . 1 . . . . A 50 ASP HA . 18591 1 534 . 1 1 50 50 ASP HB2 H 1 3.139 0.007 . 2 . . . . A 50 ASP HB2 . 18591 1 535 . 1 1 50 50 ASP HB3 H 1 2.571 0.007 . 2 . . . . A 50 ASP HB3 . 18591 1 536 . 1 1 50 50 ASP C C 13 175.980 0.170 . 1 . . . . A 50 ASP C . 18591 1 537 . 1 1 50 50 ASP CA C 13 52.910 0.250 . 1 . . . . A 50 ASP CA . 18591 1 538 . 1 1 50 50 ASP CB C 13 39.980 0.240 . 1 . . . . A 50 ASP CB . 18591 1 539 . 1 1 50 50 ASP N N 15 120.210 0.230 . 1 . . . . A 50 ASP N . 18591 1 540 . 1 1 51 51 LYS H H 1 8.530 0.007 . 1 . . . . A 51 LYS H . 18591 1 541 . 1 1 51 51 LYS HA H 1 5.266 0.007 . 1 . . . . A 51 LYS HA . 18591 1 542 . 1 1 51 51 LYS HB2 H 1 1.728 0.007 . 2 . . . . A 51 LYS HB2 . 18591 1 543 . 1 1 51 51 LYS HB3 H 1 1.728 0.007 . 2 . . . . A 51 LYS HB3 . 18591 1 544 . 1 1 51 51 LYS C C 13 176.200 0.170 . 1 . . . . A 51 LYS C . 18591 1 545 . 1 1 51 51 LYS CA C 13 54.640 0.250 . 1 . . . . A 51 LYS CA . 18591 1 546 . 1 1 51 51 LYS CB C 13 37.140 0.240 . 1 . . . . A 51 LYS CB . 18591 1 547 . 1 1 51 51 LYS N N 15 118.160 0.230 . 1 . . . . A 51 LYS N . 18591 1 548 . 1 1 52 52 SER H H 1 9.142 0.007 . 1 . . . . A 52 SER H . 18591 1 549 . 1 1 52 52 SER HA H 1 4.965 0.007 . 1 . . . . A 52 SER HA . 18591 1 550 . 1 1 52 52 SER HB2 H 1 3.656 0.007 . 2 . . . . A 52 SER HB2 . 18591 1 551 . 1 1 52 52 SER HB3 H 1 2.889 0.007 . 2 . . . . A 52 SER HB3 . 18591 1 552 . 1 1 52 52 SER C C 13 171.530 0.170 . 1 . . . . A 52 SER C . 18591 1 553 . 1 1 52 52 SER CA C 13 58.190 0.250 . 1 . . . . A 52 SER CA . 18591 1 554 . 1 1 52 52 SER CB C 13 65.950 0.240 . 1 . . . . A 52 SER CB . 18591 1 555 . 1 1 52 52 SER N N 15 116.080 0.230 . 1 . . . . A 52 SER N . 18591 1 556 . 1 1 53 53 HIS H H 1 9.214 0.007 . 1 . . . . A 53 HIS H . 18591 1 557 . 1 1 53 53 HIS HA H 1 5.199 0.007 . 1 . . . . A 53 HIS HA . 18591 1 558 . 1 1 53 53 HIS HB2 H 1 2.541 0.007 . 2 . . . . A 53 HIS HB2 . 18591 1 559 . 1 1 53 53 HIS HB3 H 1 2.496 0.007 . 2 . . . . A 53 HIS HB3 . 18591 1 560 . 1 1 53 53 HIS HD2 H 1 6.054 0.007 . 1 . . . . A 53 HIS HD2 . 18591 1 561 . 1 1 53 53 HIS C C 13 173.380 0.170 . 1 . . . . A 53 HIS C . 18591 1 562 . 1 1 53 53 HIS CA C 13 53.630 0.250 . 1 . . . . A 53 HIS CA . 18591 1 563 . 1 1 53 53 HIS CB C 13 32.500 0.240 . 1 . . . . A 53 HIS CB . 18591 1 564 . 1 1 53 53 HIS CD2 C 13 118.850 0.200 . 1 . . . . A 53 HIS CD2 . 18591 1 565 . 1 1 53 53 HIS N N 15 123.940 0.230 . 1 . . . . A 53 HIS N . 18591 1 566 . 1 1 54 54 ILE H H 1 8.865 0.007 . 1 . . . . A 54 ILE H . 18591 1 567 . 1 1 54 54 ILE HA H 1 5.224 0.007 . 1 . . . . A 54 ILE HA . 18591 1 568 . 1 1 54 54 ILE HB H 1 1.588 0.007 . 1 . . . . A 54 ILE HB . 18591 1 569 . 1 1 54 54 ILE HG12 H 1 1.513 0.007 . 2 . . . . A 54 ILE HG12 . 18591 1 570 . 1 1 54 54 ILE HG13 H 1 0.867 0.007 . 2 . . . . A 54 ILE HG13 . 18591 1 571 . 1 1 54 54 ILE HG21 H 1 0.804 0.007 . 1 . . . . A 54 ILE HG21 . 18591 1 572 . 1 1 54 54 ILE HG22 H 1 0.804 0.007 . 1 . . . . A 54 ILE HG22 . 18591 1 573 . 1 1 54 54 ILE HG23 H 1 0.804 0.007 . 1 . . . . A 54 ILE HG23 . 18591 1 574 . 1 1 54 54 ILE HD11 H 1 0.800 0.007 . 1 . . . . A 54 ILE HD11 . 18591 1 575 . 1 1 54 54 ILE HD12 H 1 0.800 0.007 . 1 . . . . A 54 ILE HD12 . 18591 1 576 . 1 1 54 54 ILE HD13 H 1 0.800 0.007 . 1 . . . . A 54 ILE HD13 . 18591 1 577 . 1 1 54 54 ILE C C 13 174.020 0.170 . 1 . . . . A 54 ILE C . 18591 1 578 . 1 1 54 54 ILE CA C 13 59.560 0.250 . 1 . . . . A 54 ILE CA . 18591 1 579 . 1 1 54 54 ILE CB C 13 41.660 0.240 . 1 . . . . A 54 ILE CB . 18591 1 580 . 1 1 54 54 ILE CG2 C 13 18.390 0.190 . 1 . . . . A 54 ILE CG2 . 18591 1 581 . 1 1 54 54 ILE CD1 C 13 15.420 0.190 . 1 . . . . A 54 ILE CD1 . 18591 1 582 . 1 1 54 54 ILE N N 15 121.770 0.230 . 1 . . . . A 54 ILE N . 18591 1 583 . 1 1 55 55 TRP H H 1 9.992 0.007 . 1 . . . . A 55 TRP H . 18591 1 584 . 1 1 55 55 TRP HA H 1 5.534 0.007 . 1 . . . . A 55 TRP HA . 18591 1 585 . 1 1 55 55 TRP HB2 H 1 3.249 0.007 . 2 . . . . A 55 TRP HB2 . 18591 1 586 . 1 1 55 55 TRP HB3 H 1 2.961 0.007 . 2 . . . . A 55 TRP HB3 . 18591 1 587 . 1 1 55 55 TRP HD1 H 1 6.896 0.007 . 1 . . . . A 55 TRP HD1 . 18591 1 588 . 1 1 55 55 TRP HE1 H 1 9.927 0.007 . 1 . . . . A 55 TRP HE1 . 18591 1 589 . 1 1 55 55 TRP HZ2 H 1 6.990 0.007 . 1 . . . . A 55 TRP HZ2 . 18591 1 590 . 1 1 55 55 TRP HZ3 H 1 6.696 0.007 . 1 . . . . A 55 TRP HZ3 . 18591 1 591 . 1 1 55 55 TRP HH2 H 1 6.756 0.007 . 1 . . . . A 55 TRP HH2 . 18591 1 592 . 1 1 55 55 TRP C C 13 175.430 0.170 . 1 . . . . A 55 TRP C . 18591 1 593 . 1 1 55 55 TRP CA C 13 57.810 0.250 . 1 . . . . A 55 TRP CA . 18591 1 594 . 1 1 55 55 TRP CB C 13 32.610 0.240 . 1 . . . . A 55 TRP CB . 18591 1 595 . 1 1 55 55 TRP CD1 C 13 127.000 0.200 . 1 . . . . A 55 TRP CD1 . 18591 1 596 . 1 1 55 55 TRP CZ2 C 13 114.410 0.200 . 1 . . . . A 55 TRP CZ2 . 18591 1 597 . 1 1 55 55 TRP CZ3 C 13 124.340 0.200 . 1 . . . . A 55 TRP CZ3 . 18591 1 598 . 1 1 55 55 TRP CH2 C 13 118.680 0.200 . 1 . . . . A 55 TRP CH2 . 18591 1 599 . 1 1 55 55 TRP N N 15 128.040 0.230 . 1 . . . . A 55 TRP N . 18591 1 600 . 1 1 55 55 TRP NE1 N 15 128.460 0.230 . 1 . . . . A 55 TRP NE1 . 18591 1 601 . 1 1 56 56 LEU H H 1 9.432 0.007 . 1 . . . . A 56 LEU H . 18591 1 602 . 1 1 56 56 LEU HA H 1 5.072 0.007 . 1 . . . . A 56 LEU HA . 18591 1 603 . 1 1 56 56 LEU HB2 H 1 1.726 0.007 . 2 . . . . A 56 LEU HB2 . 18591 1 604 . 1 1 56 56 LEU HB3 H 1 1.016 0.007 . 2 . . . . A 56 LEU HB3 . 18591 1 605 . 1 1 56 56 LEU HG H 1 1.494 0.007 . 1 . . . . A 56 LEU HG . 18591 1 606 . 1 1 56 56 LEU HD11 H 1 0.624 0.007 . 2 . . . . A 56 LEU HD11 . 18591 1 607 . 1 1 56 56 LEU HD12 H 1 0.624 0.007 . 2 . . . . A 56 LEU HD12 . 18591 1 608 . 1 1 56 56 LEU HD13 H 1 0.624 0.007 . 2 . . . . A 56 LEU HD13 . 18591 1 609 . 1 1 56 56 LEU HD21 H 1 0.608 0.007 . 2 . . . . A 56 LEU HD21 . 18591 1 610 . 1 1 56 56 LEU HD22 H 1 0.608 0.007 . 2 . . . . A 56 LEU HD22 . 18591 1 611 . 1 1 56 56 LEU HD23 H 1 0.608 0.007 . 2 . . . . A 56 LEU HD23 . 18591 1 612 . 1 1 56 56 LEU C C 13 174.120 0.170 . 1 . . . . A 56 LEU C . 18591 1 613 . 1 1 56 56 LEU CA C 13 52.860 0.250 . 1 . . . . A 56 LEU CA . 18591 1 614 . 1 1 56 56 LEU CB C 13 45.250 0.240 . 1 . . . . A 56 LEU CB . 18591 1 615 . 1 1 56 56 LEU CG C 13 26.480 0.190 . 1 . . . . A 56 LEU CG . 18591 1 616 . 1 1 56 56 LEU CD1 C 13 25.190 0.190 . 2 . . . . A 56 LEU CD1 . 18591 1 617 . 1 1 56 56 LEU CD2 C 13 26.480 0.190 . 2 . . . . A 56 LEU CD2 . 18591 1 618 . 1 1 56 56 LEU N N 15 121.950 0.230 . 1 . . . . A 56 LEU N . 18591 1 619 . 1 1 57 57 LEU H H 1 8.371 0.007 . 1 . . . . A 57 LEU H . 18591 1 620 . 1 1 57 57 LEU HA H 1 5.101 0.007 . 1 . . . . A 57 LEU HA . 18591 1 621 . 1 1 57 57 LEU HB2 H 1 0.880 0.007 . 2 . . . . A 57 LEU HB2 . 18591 1 622 . 1 1 57 57 LEU HB3 H 1 0.674 0.007 . 2 . . . . A 57 LEU HB3 . 18591 1 623 . 1 1 57 57 LEU HG H 1 1.054 0.007 . 1 . . . . A 57 LEU HG . 18591 1 624 . 1 1 57 57 LEU HD11 H 1 0.867 0.007 . 2 . . . . A 57 LEU HD11 . 18591 1 625 . 1 1 57 57 LEU HD12 H 1 0.867 0.007 . 2 . . . . A 57 LEU HD12 . 18591 1 626 . 1 1 57 57 LEU HD13 H 1 0.867 0.007 . 2 . . . . A 57 LEU HD13 . 18591 1 627 . 1 1 57 57 LEU HD21 H 1 0.474 0.007 . 2 . . . . A 57 LEU HD21 . 18591 1 628 . 1 1 57 57 LEU HD22 H 1 0.474 0.007 . 2 . . . . A 57 LEU HD22 . 18591 1 629 . 1 1 57 57 LEU HD23 H 1 0.474 0.007 . 2 . . . . A 57 LEU HD23 . 18591 1 630 . 1 1 57 57 LEU CA C 13 53.810 0.250 . 1 . . . . A 57 LEU CA . 18591 1 631 . 1 1 57 57 LEU CB C 13 42.690 0.240 . 1 . . . . A 57 LEU CB . 18591 1 632 . 1 1 57 57 LEU CG C 13 27.350 0.190 . 1 . . . . A 57 LEU CG . 18591 1 633 . 1 1 57 57 LEU CD1 C 13 23.820 0.190 . 2 . . . . A 57 LEU CD1 . 18591 1 634 . 1 1 57 57 LEU CD2 C 13 25.370 0.190 . 2 . . . . A 57 LEU CD2 . 18591 1 635 . 1 1 57 57 LEU N N 15 125.770 0.230 . 1 . . . . A 57 LEU N . 18591 1 636 . 1 1 58 58 VAL H H 1 8.896 0.007 . 1 . . . . A 58 VAL H . 18591 1 637 . 1 1 58 58 VAL HA H 1 4.783 0.007 . 1 . . . . A 58 VAL HA . 18591 1 638 . 1 1 58 58 VAL HB H 1 2.539 0.007 . 1 . . . . A 58 VAL HB . 18591 1 639 . 1 1 58 58 VAL HG11 H 1 0.806 0.007 . 2 . . . . A 58 VAL HG11 . 18591 1 640 . 1 1 58 58 VAL HG12 H 1 0.806 0.007 . 2 . . . . A 58 VAL HG12 . 18591 1 641 . 1 1 58 58 VAL HG13 H 1 0.806 0.007 . 2 . . . . A 58 VAL HG13 . 18591 1 642 . 1 1 58 58 VAL HG21 H 1 0.745 0.007 . 2 . . . . A 58 VAL HG21 . 18591 1 643 . 1 1 58 58 VAL HG22 H 1 0.745 0.007 . 2 . . . . A 58 VAL HG22 . 18591 1 644 . 1 1 58 58 VAL HG23 H 1 0.745 0.007 . 2 . . . . A 58 VAL HG23 . 18591 1 645 . 1 1 58 58 VAL C C 13 173.850 0.170 . 1 . . . . A 58 VAL C . 18591 1 646 . 1 1 58 58 VAL CA C 13 58.580 0.250 . 1 . . . . A 58 VAL CA . 18591 1 647 . 1 1 58 58 VAL CB C 13 36.770 0.240 . 1 . . . . A 58 VAL CB . 18591 1 648 . 1 1 58 58 VAL CG1 C 13 18.870 0.190 . 2 . . . . A 58 VAL CG1 . 18591 1 649 . 1 1 58 58 VAL CG2 C 13 23.480 0.190 . 2 . . . . A 58 VAL CG2 . 18591 1 650 . 1 1 58 58 VAL N N 15 119.850 0.230 . 1 . . . . A 58 VAL N . 18591 1 651 . 1 1 59 59 ASN H H 1 8.964 0.007 . 1 . . . . A 59 ASN H . 18591 1 652 . 1 1 59 59 ASN HA H 1 5.021 0.007 . 1 . . . . A 59 ASN HA . 18591 1 653 . 1 1 59 59 ASN HB2 H 1 2.744 0.007 . 2 . . . . A 59 ASN HB2 . 18591 1 654 . 1 1 59 59 ASN HB3 H 1 2.691 0.007 . 2 . . . . A 59 ASN HB3 . 18591 1 655 . 1 1 59 59 ASN HD21 H 1 7.548 0.007 . 2 . . . . A 59 ASN HD21 . 18591 1 656 . 1 1 59 59 ASN HD22 H 1 6.892 0.007 . 2 . . . . A 59 ASN HD22 . 18591 1 657 . 1 1 59 59 ASN C C 13 174.660 0.170 . 1 . . . . A 59 ASN C . 18591 1 658 . 1 1 59 59 ASN CA C 13 53.540 0.250 . 1 . . . . A 59 ASN CA . 18591 1 659 . 1 1 59 59 ASN CB C 13 39.790 0.240 . 1 . . . . A 59 ASN CB . 18591 1 660 . 1 1 59 59 ASN N N 15 120.050 0.230 . 1 . . . . A 59 ASN N . 18591 1 661 . 1 1 59 59 ASN ND2 N 15 110.810 0.230 . 1 . . . . A 59 ASN ND2 . 18591 1 662 . 1 1 60 60 ASP H H 1 8.325 0.007 . 1 . . . . A 60 ASP H . 18591 1 663 . 1 1 60 60 ASP HA H 1 4.671 0.007 . 1 . . . . A 60 ASP HA . 18591 1 664 . 1 1 60 60 ASP HB2 H 1 2.787 0.007 . 2 . . . . A 60 ASP HB2 . 18591 1 665 . 1 1 60 60 ASP HB3 H 1 2.405 0.007 . 2 . . . . A 60 ASP HB3 . 18591 1 666 . 1 1 60 60 ASP C C 13 175.750 0.170 . 1 . . . . A 60 ASP C . 18591 1 667 . 1 1 60 60 ASP CA C 13 54.360 0.250 . 1 . . . . A 60 ASP CA . 18591 1 668 . 1 1 60 60 ASP CB C 13 40.590 0.240 . 1 . . . . A 60 ASP CB . 18591 1 669 . 1 1 60 60 ASP N N 15 119.190 0.230 . 1 . . . . A 60 ASP N . 18591 1 670 . 1 1 61 61 ASP H H 1 7.890 0.007 . 1 . . . . A 61 ASP H . 18591 1 671 . 1 1 61 61 ASP HA H 1 4.711 0.007 . 1 . . . . A 61 ASP HA . 18591 1 672 . 1 1 61 61 ASP HB2 H 1 2.803 0.007 . 2 . . . . A 61 ASP HB2 . 18591 1 673 . 1 1 61 61 ASP HB3 H 1 2.507 0.007 . 2 . . . . A 61 ASP HB3 . 18591 1 674 . 1 1 61 61 ASP CA C 13 53.660 0.250 . 1 . . . . A 61 ASP CA . 18591 1 675 . 1 1 61 61 ASP CB C 13 45.990 0.240 . 1 . . . . A 61 ASP CB . 18591 1 676 . 1 1 61 61 ASP N N 15 123.710 0.230 . 1 . . . . A 61 ASP N . 18591 1 677 . 1 1 62 62 GLN HA H 1 4.231 0.007 . 1 . . . . A 62 GLN HA . 18591 1 678 . 1 1 62 62 GLN HB2 H 1 2.188 0.007 . 2 . . . . A 62 GLN HB2 . 18591 1 679 . 1 1 62 62 GLN HB3 H 1 2.188 0.007 . 2 . . . . A 62 GLN HB3 . 18591 1 680 . 1 1 62 62 GLN HG2 H 1 2.474 0.007 . 2 . . . . A 62 GLN HG2 . 18591 1 681 . 1 1 62 62 GLN HG3 H 1 2.474 0.007 . 2 . . . . A 62 GLN HG3 . 18591 1 682 . 1 1 62 62 GLN C C 13 177.670 0.170 . 1 . . . . A 62 GLN C . 18591 1 683 . 1 1 62 62 GLN CA C 13 58.900 0.250 . 1 . . . . A 62 GLN CA . 18591 1 684 . 1 1 62 62 GLN CB C 13 28.350 0.240 . 1 . . . . A 62 GLN CB . 18591 1 685 . 1 1 63 63 ARG H H 1 9.572 0.007 . 1 . . . . A 63 ARG H . 18591 1 686 . 1 1 63 63 ARG HA H 1 4.351 0.007 . 1 . . . . A 63 ARG HA . 18591 1 687 . 1 1 63 63 ARG HB2 H 1 1.888 0.007 . 2 . . . . A 63 ARG HB2 . 18591 1 688 . 1 1 63 63 ARG HB3 H 1 1.888 0.007 . 2 . . . . A 63 ARG HB3 . 18591 1 689 . 1 1 63 63 ARG C C 13 178.080 0.170 . 1 . . . . A 63 ARG C . 18591 1 690 . 1 1 63 63 ARG CA C 13 57.370 0.250 . 1 . . . . A 63 ARG CA . 18591 1 691 . 1 1 63 63 ARG CB C 13 31.390 0.240 . 1 . . . . A 63 ARG CB . 18591 1 692 . 1 1 63 63 ARG N N 15 118.950 0.230 . 1 . . . . A 63 ARG N . 18591 1 693 . 1 1 64 64 LEU H H 1 8.138 0.007 . 1 . . . . A 64 LEU H . 18591 1 694 . 1 1 64 64 LEU HA H 1 3.983 0.007 . 1 . . . . A 64 LEU HA . 18591 1 695 . 1 1 64 64 LEU HB2 H 1 1.994 0.007 . 2 . . . . A 64 LEU HB2 . 18591 1 696 . 1 1 64 64 LEU HB3 H 1 1.902 0.007 . 2 . . . . A 64 LEU HB3 . 18591 1 697 . 1 1 64 64 LEU HG H 1 1.839 0.007 . 1 . . . . A 64 LEU HG . 18591 1 698 . 1 1 64 64 LEU HD11 H 1 1.073 0.007 . 2 . . . . A 64 LEU HD11 . 18591 1 699 . 1 1 64 64 LEU HD12 H 1 1.073 0.007 . 2 . . . . A 64 LEU HD12 . 18591 1 700 . 1 1 64 64 LEU HD13 H 1 1.073 0.007 . 2 . . . . A 64 LEU HD13 . 18591 1 701 . 1 1 64 64 LEU HD21 H 1 0.970 0.007 . 2 . . . . A 64 LEU HD21 . 18591 1 702 . 1 1 64 64 LEU HD22 H 1 0.970 0.007 . 2 . . . . A 64 LEU HD22 . 18591 1 703 . 1 1 64 64 LEU HD23 H 1 0.970 0.007 . 2 . . . . A 64 LEU HD23 . 18591 1 704 . 1 1 64 64 LEU C C 13 178.280 0.170 . 1 . . . . A 64 LEU C . 18591 1 705 . 1 1 64 64 LEU CA C 13 58.570 0.250 . 1 . . . . A 64 LEU CA . 18591 1 706 . 1 1 64 64 LEU CB C 13 42.100 0.240 . 1 . . . . A 64 LEU CB . 18591 1 707 . 1 1 64 64 LEU CG C 13 27.490 0.190 . 1 . . . . A 64 LEU CG . 18591 1 708 . 1 1 64 64 LEU CD1 C 13 24.800 0.190 . 2 . . . . A 64 LEU CD1 . 18591 1 709 . 1 1 64 64 LEU CD2 C 13 25.280 0.190 . 2 . . . . A 64 LEU CD2 . 18591 1 710 . 1 1 64 64 LEU N N 15 119.790 0.230 . 1 . . . . A 64 LEU N . 18591 1 711 . 1 1 65 65 GLU H H 1 8.275 0.007 . 1 . . . . A 65 GLU H . 18591 1 712 . 1 1 65 65 GLU HA H 1 3.954 0.007 . 1 . . . . A 65 GLU HA . 18591 1 713 . 1 1 65 65 GLU HB2 H 1 2.109 0.007 . 2 . . . . A 65 GLU HB2 . 18591 1 714 . 1 1 65 65 GLU HB3 H 1 2.075 0.007 . 2 . . . . A 65 GLU HB3 . 18591 1 715 . 1 1 65 65 GLU HG2 H 1 2.337 0.007 . 2 . . . . A 65 GLU HG2 . 18591 1 716 . 1 1 65 65 GLU HG3 H 1 2.278 0.007 . 2 . . . . A 65 GLU HG3 . 18591 1 717 . 1 1 65 65 GLU C C 13 179.200 0.170 . 1 . . . . A 65 GLU C . 18591 1 718 . 1 1 65 65 GLU CA C 13 60.280 0.250 . 1 . . . . A 65 GLU CA . 18591 1 719 . 1 1 65 65 GLU CB C 13 29.040 0.240 . 1 . . . . A 65 GLU CB . 18591 1 720 . 1 1 65 65 GLU CG C 13 36.150 0.190 . 1 . . . . A 65 GLU CG . 18591 1 721 . 1 1 65 65 GLU N N 15 118.450 0.230 . 1 . . . . A 65 GLU N . 18591 1 722 . 1 1 66 66 GLN H H 1 7.897 0.007 . 1 . . . . A 66 GLN H . 18591 1 723 . 1 1 66 66 GLN HA H 1 4.127 0.007 . 1 . . . . A 66 GLN HA . 18591 1 724 . 1 1 66 66 GLN HB2 H 1 2.118 0.007 . 2 . . . . A 66 GLN HB2 . 18591 1 725 . 1 1 66 66 GLN HB3 H 1 2.104 0.007 . 2 . . . . A 66 GLN HB3 . 18591 1 726 . 1 1 66 66 GLN HG2 H 1 2.445 0.007 . 2 . . . . A 66 GLN HG2 . 18591 1 727 . 1 1 66 66 GLN HG3 H 1 2.393 0.007 . 2 . . . . A 66 GLN HG3 . 18591 1 728 . 1 1 66 66 GLN C C 13 178.830 0.170 . 1 . . . . A 66 GLN C . 18591 1 729 . 1 1 66 66 GLN CA C 13 58.520 0.250 . 1 . . . . A 66 GLN CA . 18591 1 730 . 1 1 66 66 GLN CB C 13 28.430 0.240 . 1 . . . . A 66 GLN CB . 18591 1 731 . 1 1 66 66 GLN CG C 13 34.320 0.190 . 1 . . . . A 66 GLN CG . 18591 1 732 . 1 1 66 66 GLN N N 15 117.860 0.230 . 1 . . . . A 66 GLN N . 18591 1 733 . 1 1 67 67 MET H H 1 7.774 0.007 . 1 . . . . A 67 MET H . 18591 1 734 . 1 1 67 67 MET HA H 1 4.098 0.007 . 1 . . . . A 67 MET HA . 18591 1 735 . 1 1 67 67 MET HB2 H 1 2.035 0.007 . 2 . . . . A 67 MET HB2 . 18591 1 736 . 1 1 67 67 MET HB3 H 1 1.574 0.007 . 2 . . . . A 67 MET HB3 . 18591 1 737 . 1 1 67 67 MET HG2 H 1 2.145 0.007 . 2 . . . . A 67 MET HG2 . 18591 1 738 . 1 1 67 67 MET HG3 H 1 2.145 0.007 . 2 . . . . A 67 MET HG3 . 18591 1 739 . 1 1 67 67 MET C C 13 178.400 0.170 . 1 . . . . A 67 MET C . 18591 1 740 . 1 1 67 67 MET CA C 13 57.920 0.250 . 1 . . . . A 67 MET CA . 18591 1 741 . 1 1 67 67 MET CB C 13 31.910 0.240 . 1 . . . . A 67 MET CB . 18591 1 742 . 1 1 67 67 MET CG C 13 31.760 0.190 . 1 . . . . A 67 MET CG . 18591 1 743 . 1 1 67 67 MET N N 15 118.630 0.230 . 1 . . . . A 67 MET N . 18591 1 744 . 1 1 68 68 ILE H H 1 8.518 0.007 . 1 . . . . A 68 ILE H . 18591 1 745 . 1 1 68 68 ILE HA H 1 3.377 0.007 . 1 . . . . A 68 ILE HA . 18591 1 746 . 1 1 68 68 ILE HB H 1 1.907 0.007 . 1 . . . . A 68 ILE HB . 18591 1 747 . 1 1 68 68 ILE HG12 H 1 1.761 0.007 . 2 . . . . A 68 ILE HG12 . 18591 1 748 . 1 1 68 68 ILE HG13 H 1 0.779 0.007 . 2 . . . . A 68 ILE HG13 . 18591 1 749 . 1 1 68 68 ILE HG21 H 1 0.855 0.007 . 1 . . . . A 68 ILE HG21 . 18591 1 750 . 1 1 68 68 ILE HG22 H 1 0.855 0.007 . 1 . . . . A 68 ILE HG22 . 18591 1 751 . 1 1 68 68 ILE HG23 H 1 0.855 0.007 . 1 . . . . A 68 ILE HG23 . 18591 1 752 . 1 1 68 68 ILE HD11 H 1 0.785 0.007 . 1 . . . . A 68 ILE HD11 . 18591 1 753 . 1 1 68 68 ILE HD12 H 1 0.785 0.007 . 1 . . . . A 68 ILE HD12 . 18591 1 754 . 1 1 68 68 ILE HD13 H 1 0.785 0.007 . 1 . . . . A 68 ILE HD13 . 18591 1 755 . 1 1 68 68 ILE C C 13 177.050 0.170 . 1 . . . . A 68 ILE C . 18591 1 756 . 1 1 68 68 ILE CA C 13 66.520 0.250 . 1 . . . . A 68 ILE CA . 18591 1 757 . 1 1 68 68 ILE CB C 13 37.620 0.240 . 1 . . . . A 68 ILE CB . 18591 1 758 . 1 1 68 68 ILE CG1 C 13 30.180 0.190 . 1 . . . . A 68 ILE CG1 . 18591 1 759 . 1 1 68 68 ILE CG2 C 13 17.170 0.190 . 1 . . . . A 68 ILE CG2 . 18591 1 760 . 1 1 68 68 ILE CD1 C 13 13.790 0.190 . 1 . . . . A 68 ILE CD1 . 18591 1 761 . 1 1 68 68 ILE N N 15 120.130 0.230 . 1 . . . . A 68 ILE N . 18591 1 762 . 1 1 69 69 SER H H 1 7.455 0.007 . 1 . . . . A 69 SER H . 18591 1 763 . 1 1 69 69 SER HA H 1 4.255 0.007 . 1 . . . . A 69 SER HA . 18591 1 764 . 1 1 69 69 SER HB2 H 1 3.950 0.007 . 2 . . . . A 69 SER HB2 . 18591 1 765 . 1 1 69 69 SER HB3 H 1 3.950 0.007 . 2 . . . . A 69 SER HB3 . 18591 1 766 . 1 1 69 69 SER C C 13 176.370 0.170 . 1 . . . . A 69 SER C . 18591 1 767 . 1 1 69 69 SER CA C 13 61.260 0.250 . 1 . . . . A 69 SER CA . 18591 1 768 . 1 1 69 69 SER CB C 13 62.910 0.240 . 1 . . . . A 69 SER CB . 18591 1 769 . 1 1 69 69 SER N N 15 112.930 0.230 . 1 . . . . A 69 SER N . 18591 1 770 . 1 1 70 70 GLN H H 1 7.485 0.007 . 1 . . . . A 70 GLN H . 18591 1 771 . 1 1 70 70 GLN HA H 1 4.026 0.007 . 1 . . . . A 70 GLN HA . 18591 1 772 . 1 1 70 70 GLN HB2 H 1 2.162 0.007 . 2 . . . . A 70 GLN HB2 . 18591 1 773 . 1 1 70 70 GLN HB3 H 1 2.043 0.007 . 2 . . . . A 70 GLN HB3 . 18591 1 774 . 1 1 70 70 GLN HG2 H 1 2.482 0.007 . 2 . . . . A 70 GLN HG2 . 18591 1 775 . 1 1 70 70 GLN HG3 H 1 2.304 0.007 . 2 . . . . A 70 GLN HG3 . 18591 1 776 . 1 1 70 70 GLN HE21 H 1 7.317 0.007 . 2 . . . . A 70 GLN HE21 . 18591 1 777 . 1 1 70 70 GLN HE22 H 1 6.595 0.007 . 2 . . . . A 70 GLN HE22 . 18591 1 778 . 1 1 70 70 GLN C C 13 178.940 0.170 . 1 . . . . A 70 GLN C . 18591 1 779 . 1 1 70 70 GLN CA C 13 58.620 0.250 . 1 . . . . A 70 GLN CA . 18591 1 780 . 1 1 70 70 GLN CB C 13 29.180 0.240 . 1 . . . . A 70 GLN CB . 18591 1 781 . 1 1 70 70 GLN CG C 13 34.090 0.190 . 1 . . . . A 70 GLN CG . 18591 1 782 . 1 1 70 70 GLN N N 15 118.830 0.230 . 1 . . . . A 70 GLN N . 18591 1 783 . 1 1 70 70 GLN NE2 N 15 110.290 0.230 . 1 . . . . A 70 GLN NE2 . 18591 1 784 . 1 1 71 71 ILE H H 1 8.346 0.007 . 1 . . . . A 71 ILE H . 18591 1 785 . 1 1 71 71 ILE HA H 1 3.434 0.007 . 1 . . . . A 71 ILE HA . 18591 1 786 . 1 1 71 71 ILE HB H 1 1.903 0.007 . 1 . . . . A 71 ILE HB . 18591 1 787 . 1 1 71 71 ILE HG12 H 1 1.818 0.007 . 2 . . . . A 71 ILE HG12 . 18591 1 788 . 1 1 71 71 ILE HG13 H 1 0.737 0.007 . 2 . . . . A 71 ILE HG13 . 18591 1 789 . 1 1 71 71 ILE HG21 H 1 0.877 0.007 . 1 . . . . A 71 ILE HG21 . 18591 1 790 . 1 1 71 71 ILE HG22 H 1 0.877 0.007 . 1 . . . . A 71 ILE HG22 . 18591 1 791 . 1 1 71 71 ILE HG23 H 1 0.877 0.007 . 1 . . . . A 71 ILE HG23 . 18591 1 792 . 1 1 71 71 ILE HD11 H 1 0.663 0.007 . 1 . . . . A 71 ILE HD11 . 18591 1 793 . 1 1 71 71 ILE HD12 H 1 0.663 0.007 . 1 . . . . A 71 ILE HD12 . 18591 1 794 . 1 1 71 71 ILE HD13 H 1 0.663 0.007 . 1 . . . . A 71 ILE HD13 . 18591 1 795 . 1 1 71 71 ILE C C 13 177.010 0.170 . 1 . . . . A 71 ILE C . 18591 1 796 . 1 1 71 71 ILE CA C 13 65.120 0.250 . 1 . . . . A 71 ILE CA . 18591 1 797 . 1 1 71 71 ILE CB C 13 38.320 0.240 . 1 . . . . A 71 ILE CB . 18591 1 798 . 1 1 71 71 ILE CG1 C 13 30.100 0.190 . 1 . . . . A 71 ILE CG1 . 18591 1 799 . 1 1 71 71 ILE CG2 C 13 19.480 0.190 . 1 . . . . A 71 ILE CG2 . 18591 1 800 . 1 1 71 71 ILE CD1 C 13 13.920 0.190 . 1 . . . . A 71 ILE CD1 . 18591 1 801 . 1 1 71 71 ILE N N 15 121.790 0.230 . 1 . . . . A 71 ILE N . 18591 1 802 . 1 1 72 72 ASP H H 1 7.972 0.007 . 1 . . . . A 72 ASP H . 18591 1 803 . 1 1 72 72 ASP HA H 1 4.162 0.007 . 1 . . . . A 72 ASP HA . 18591 1 804 . 1 1 72 72 ASP HB2 H 1 2.653 0.007 . 2 . . . . A 72 ASP HB2 . 18591 1 805 . 1 1 72 72 ASP HB3 H 1 2.546 0.007 . 2 . . . . A 72 ASP HB3 . 18591 1 806 . 1 1 72 72 ASP C C 13 176.500 0.170 . 1 . . . . A 72 ASP C . 18591 1 807 . 1 1 72 72 ASP CA C 13 56.390 0.250 . 1 . . . . A 72 ASP CA . 18591 1 808 . 1 1 72 72 ASP CB C 13 42.170 0.240 . 1 . . . . A 72 ASP CB . 18591 1 809 . 1 1 72 72 ASP N N 15 116.020 0.230 . 1 . . . . A 72 ASP N . 18591 1 810 . 1 1 73 73 LYS H H 1 6.863 0.007 . 1 . . . . A 73 LYS H . 18591 1 811 . 1 1 73 73 LYS HA H 1 4.141 0.007 . 1 . . . . A 73 LYS HA . 18591 1 812 . 1 1 73 73 LYS HB2 H 1 1.969 0.007 . 2 . . . . A 73 LYS HB2 . 18591 1 813 . 1 1 73 73 LYS HB3 H 1 1.740 0.007 . 2 . . . . A 73 LYS HB3 . 18591 1 814 . 1 1 73 73 LYS HG2 H 1 1.521 0.007 . 2 . . . . A 73 LYS HG2 . 18591 1 815 . 1 1 73 73 LYS HG3 H 1 1.604 0.007 . 2 . . . . A 73 LYS HG3 . 18591 1 816 . 1 1 73 73 LYS HD2 H 1 1.628 0.007 . 2 . . . . A 73 LYS HD2 . 18591 1 817 . 1 1 73 73 LYS HD3 H 1 1.628 0.007 . 2 . . . . A 73 LYS HD3 . 18591 1 818 . 1 1 73 73 LYS HE2 H 1 2.979 0.007 . 2 . . . . A 73 LYS HE2 . 18591 1 819 . 1 1 73 73 LYS HE3 H 1 2.949 0.007 . 2 . . . . A 73 LYS HE3 . 18591 1 820 . 1 1 73 73 LYS C C 13 177.980 0.170 . 1 . . . . A 73 LYS C . 18591 1 821 . 1 1 73 73 LYS CA C 13 55.740 0.250 . 1 . . . . A 73 LYS CA . 18591 1 822 . 1 1 73 73 LYS CB C 13 32.790 0.240 . 1 . . . . A 73 LYS CB . 18591 1 823 . 1 1 73 73 LYS CG C 13 24.910 0.190 . 1 . . . . A 73 LYS CG . 18591 1 824 . 1 1 73 73 LYS CD C 13 28.660 0.190 . 1 . . . . A 73 LYS CD . 18591 1 825 . 1 1 73 73 LYS CE C 13 42.280 0.190 . 1 . . . . A 73 LYS CE . 18591 1 826 . 1 1 73 73 LYS N N 15 112.810 0.230 . 1 . . . . A 73 LYS N . 18591 1 827 . 1 1 74 74 LEU H H 1 7.581 0.007 . 1 . . . . A 74 LEU H . 18591 1 828 . 1 1 74 74 LEU HA H 1 4.147 0.007 . 1 . . . . A 74 LEU HA . 18591 1 829 . 1 1 74 74 LEU HB2 H 1 2.039 0.007 . 2 . . . . A 74 LEU HB2 . 18591 1 830 . 1 1 74 74 LEU HB3 H 1 1.528 0.007 . 2 . . . . A 74 LEU HB3 . 18591 1 831 . 1 1 74 74 LEU HG H 1 1.959 0.007 . 1 . . . . A 74 LEU HG . 18591 1 832 . 1 1 74 74 LEU HD11 H 1 0.835 0.007 . 2 . . . . A 74 LEU HD11 . 18591 1 833 . 1 1 74 74 LEU HD12 H 1 0.835 0.007 . 2 . . . . A 74 LEU HD12 . 18591 1 834 . 1 1 74 74 LEU HD13 H 1 0.835 0.007 . 2 . . . . A 74 LEU HD13 . 18591 1 835 . 1 1 74 74 LEU HD21 H 1 0.782 0.007 . 2 . . . . A 74 LEU HD21 . 18591 1 836 . 1 1 74 74 LEU HD22 H 1 0.782 0.007 . 2 . . . . A 74 LEU HD22 . 18591 1 837 . 1 1 74 74 LEU HD23 H 1 0.782 0.007 . 2 . . . . A 74 LEU HD23 . 18591 1 838 . 1 1 74 74 LEU C C 13 179.000 0.170 . 1 . . . . A 74 LEU C . 18591 1 839 . 1 1 74 74 LEU CA C 13 55.350 0.250 . 1 . . . . A 74 LEU CA . 18591 1 840 . 1 1 74 74 LEU CB C 13 40.870 0.240 . 1 . . . . A 74 LEU CB . 18591 1 841 . 1 1 74 74 LEU CG C 13 26.380 0.190 . 1 . . . . A 74 LEU CG . 18591 1 842 . 1 1 74 74 LEU CD1 C 13 26.090 0.190 . 2 . . . . A 74 LEU CD1 . 18591 1 843 . 1 1 74 74 LEU CD2 C 13 22.900 0.190 . 2 . . . . A 74 LEU CD2 . 18591 1 844 . 1 1 74 74 LEU N N 15 122.190 0.230 . 1 . . . . A 74 LEU N . 18591 1 845 . 1 1 75 75 GLU H H 1 8.785 0.007 . 1 . . . . A 75 GLU H . 18591 1 846 . 1 1 75 75 GLU HA H 1 3.962 0.007 . 1 . . . . A 75 GLU HA . 18591 1 847 . 1 1 75 75 GLU HB2 H 1 1.965 0.007 . 2 . . . . A 75 GLU HB2 . 18591 1 848 . 1 1 75 75 GLU HB3 H 1 1.919 0.007 . 2 . . . . A 75 GLU HB3 . 18591 1 849 . 1 1 75 75 GLU HG2 H 1 2.254 0.007 . 2 . . . . A 75 GLU HG2 . 18591 1 850 . 1 1 75 75 GLU HG3 H 1 2.254 0.007 . 2 . . . . A 75 GLU HG3 . 18591 1 851 . 1 1 75 75 GLU C C 13 177.510 0.170 . 1 . . . . A 75 GLU C . 18591 1 852 . 1 1 75 75 GLU CA C 13 58.980 0.250 . 1 . . . . A 75 GLU CA . 18591 1 853 . 1 1 75 75 GLU CB C 13 29.570 0.240 . 1 . . . . A 75 GLU CB . 18591 1 854 . 1 1 75 75 GLU CG C 13 36.310 0.190 . 1 . . . . A 75 GLU CG . 18591 1 855 . 1 1 75 75 GLU N N 15 124.500 0.230 . 1 . . . . A 75 GLU N . 18591 1 856 . 1 1 76 76 ASP H H 1 7.972 0.007 . 1 . . . . A 76 ASP H . 18591 1 857 . 1 1 76 76 ASP HA H 1 4.562 0.007 . 1 . . . . A 76 ASP HA . 18591 1 858 . 1 1 76 76 ASP HB2 H 1 2.933 0.007 . 2 . . . . A 76 ASP HB2 . 18591 1 859 . 1 1 76 76 ASP HB3 H 1 2.494 0.007 . 2 . . . . A 76 ASP HB3 . 18591 1 860 . 1 1 76 76 ASP C C 13 174.990 0.170 . 1 . . . . A 76 ASP C . 18591 1 861 . 1 1 76 76 ASP CA C 13 55.400 0.250 . 1 . . . . A 76 ASP CA . 18591 1 862 . 1 1 76 76 ASP CB C 13 42.910 0.240 . 1 . . . . A 76 ASP CB . 18591 1 863 . 1 1 76 76 ASP N N 15 116.020 0.230 . 1 . . . . A 76 ASP N . 18591 1 864 . 1 1 77 77 VAL H H 1 7.387 0.007 . 1 . . . . A 77 VAL H . 18591 1 865 . 1 1 77 77 VAL HA H 1 4.046 0.007 . 1 . . . . A 77 VAL HA . 18591 1 866 . 1 1 77 77 VAL HB H 1 2.263 0.007 . 1 . . . . A 77 VAL HB . 18591 1 867 . 1 1 77 77 VAL HG11 H 1 0.805 0.007 . 2 . . . . A 77 VAL HG11 . 18591 1 868 . 1 1 77 77 VAL HG12 H 1 0.805 0.007 . 2 . . . . A 77 VAL HG12 . 18591 1 869 . 1 1 77 77 VAL HG13 H 1 0.805 0.007 . 2 . . . . A 77 VAL HG13 . 18591 1 870 . 1 1 77 77 VAL HG21 H 1 0.729 0.007 . 2 . . . . A 77 VAL HG21 . 18591 1 871 . 1 1 77 77 VAL HG22 H 1 0.729 0.007 . 2 . . . . A 77 VAL HG22 . 18591 1 872 . 1 1 77 77 VAL HG23 H 1 0.729 0.007 . 2 . . . . A 77 VAL HG23 . 18591 1 873 . 1 1 77 77 VAL C C 13 174.780 0.170 . 1 . . . . A 77 VAL C . 18591 1 874 . 1 1 77 77 VAL CA C 13 62.750 0.250 . 1 . . . . A 77 VAL CA . 18591 1 875 . 1 1 77 77 VAL CB C 13 31.860 0.240 . 1 . . . . A 77 VAL CB . 18591 1 876 . 1 1 77 77 VAL CG1 C 13 22.000 0.190 . 2 . . . . A 77 VAL CG1 . 18591 1 877 . 1 1 77 77 VAL CG2 C 13 21.600 0.190 . 2 . . . . A 77 VAL CG2 . 18591 1 878 . 1 1 77 77 VAL N N 15 119.370 0.230 . 1 . . . . A 77 VAL N . 18591 1 879 . 1 1 78 78 VAL H H 1 8.778 0.007 . 1 . . . . A 78 VAL H . 18591 1 880 . 1 1 78 78 VAL HA H 1 4.042 0.007 . 1 . . . . A 78 VAL HA . 18591 1 881 . 1 1 78 78 VAL HB H 1 1.750 0.007 . 1 . . . . A 78 VAL HB . 18591 1 882 . 1 1 78 78 VAL HG11 H 1 0.848 0.007 . 2 . . . . A 78 VAL HG11 . 18591 1 883 . 1 1 78 78 VAL HG12 H 1 0.848 0.007 . 2 . . . . A 78 VAL HG12 . 18591 1 884 . 1 1 78 78 VAL HG13 H 1 0.848 0.007 . 2 . . . . A 78 VAL HG13 . 18591 1 885 . 1 1 78 78 VAL HG21 H 1 0.687 0.007 . 2 . . . . A 78 VAL HG21 . 18591 1 886 . 1 1 78 78 VAL HG22 H 1 0.687 0.007 . 2 . . . . A 78 VAL HG22 . 18591 1 887 . 1 1 78 78 VAL HG23 H 1 0.687 0.007 . 2 . . . . A 78 VAL HG23 . 18591 1 888 . 1 1 78 78 VAL C C 13 176.400 0.170 . 1 . . . . A 78 VAL C . 18591 1 889 . 1 1 78 78 VAL CA C 13 62.940 0.250 . 1 . . . . A 78 VAL CA . 18591 1 890 . 1 1 78 78 VAL CB C 13 32.570 0.240 . 1 . . . . A 78 VAL CB . 18591 1 891 . 1 1 78 78 VAL CG1 C 13 20.780 0.190 . 2 . . . . A 78 VAL CG1 . 18591 1 892 . 1 1 78 78 VAL CG2 C 13 20.500 0.190 . 2 . . . . A 78 VAL CG2 . 18591 1 893 . 1 1 78 78 VAL N N 15 125.890 0.230 . 1 . . . . A 78 VAL N . 18591 1 894 . 1 1 79 79 LYS H H 1 7.607 0.007 . 1 . . . . A 79 LYS H . 18591 1 895 . 1 1 79 79 LYS HA H 1 4.608 0.007 . 1 . . . . A 79 LYS HA . 18591 1 896 . 1 1 79 79 LYS HB2 H 1 1.708 0.007 . 2 . . . . A 79 LYS HB2 . 18591 1 897 . 1 1 79 79 LYS HB3 H 1 1.696 0.007 . 2 . . . . A 79 LYS HB3 . 18591 1 898 . 1 1 79 79 LYS HG2 H 1 1.368 0.007 . 2 . . . . A 79 LYS HG2 . 18591 1 899 . 1 1 79 79 LYS HG3 H 1 1.230 0.007 . 2 . . . . A 79 LYS HG3 . 18591 1 900 . 1 1 79 79 LYS HD2 H 1 1.595 0.007 . 2 . . . . A 79 LYS HD2 . 18591 1 901 . 1 1 79 79 LYS HD3 H 1 1.595 0.007 . 2 . . . . A 79 LYS HD3 . 18591 1 902 . 1 1 79 79 LYS HE2 H 1 2.839 0.007 . 2 . . . . A 79 LYS HE2 . 18591 1 903 . 1 1 79 79 LYS HE3 H 1 2.839 0.007 . 2 . . . . A 79 LYS HE3 . 18591 1 904 . 1 1 79 79 LYS C C 13 173.670 0.170 . 1 . . . . A 79 LYS C . 18591 1 905 . 1 1 79 79 LYS CA C 13 56.170 0.250 . 1 . . . . A 79 LYS CA . 18591 1 906 . 1 1 79 79 LYS CB C 13 36.260 0.240 . 1 . . . . A 79 LYS CB . 18591 1 907 . 1 1 79 79 LYS CG C 13 24.830 0.190 . 1 . . . . A 79 LYS CG . 18591 1 908 . 1 1 79 79 LYS CD C 13 29.240 0.190 . 1 . . . . A 79 LYS CD . 18591 1 909 . 1 1 79 79 LYS CE C 13 42.080 0.190 . 1 . . . . A 79 LYS CE . 18591 1 910 . 1 1 79 79 LYS N N 15 118.700 0.230 . 1 . . . . A 79 LYS N . 18591 1 911 . 1 1 80 80 VAL H H 1 8.648 0.007 . 1 . . . . A 80 VAL H . 18591 1 912 . 1 1 80 80 VAL HA H 1 5.055 0.007 . 1 . . . . A 80 VAL HA . 18591 1 913 . 1 1 80 80 VAL HB H 1 1.942 0.007 . 1 . . . . A 80 VAL HB . 18591 1 914 . 1 1 80 80 VAL HG11 H 1 0.919 0.007 . 2 . . . . A 80 VAL HG11 . 18591 1 915 . 1 1 80 80 VAL HG12 H 1 0.919 0.007 . 2 . . . . A 80 VAL HG12 . 18591 1 916 . 1 1 80 80 VAL HG13 H 1 0.919 0.007 . 2 . . . . A 80 VAL HG13 . 18591 1 917 . 1 1 80 80 VAL HG21 H 1 0.834 0.007 . 2 . . . . A 80 VAL HG21 . 18591 1 918 . 1 1 80 80 VAL HG22 H 1 0.834 0.007 . 2 . . . . A 80 VAL HG22 . 18591 1 919 . 1 1 80 80 VAL HG23 H 1 0.834 0.007 . 2 . . . . A 80 VAL HG23 . 18591 1 920 . 1 1 80 80 VAL C C 13 173.350 0.170 . 1 . . . . A 80 VAL C . 18591 1 921 . 1 1 80 80 VAL CA C 13 60.150 0.250 . 1 . . . . A 80 VAL CA . 18591 1 922 . 1 1 80 80 VAL CB C 13 33.980 0.240 . 1 . . . . A 80 VAL CB . 18591 1 923 . 1 1 80 80 VAL CG1 C 13 19.250 0.190 . 2 . . . . A 80 VAL CG1 . 18591 1 924 . 1 1 80 80 VAL CG2 C 13 22.000 0.190 . 2 . . . . A 80 VAL CG2 . 18591 1 925 . 1 1 80 80 VAL N N 15 122.600 0.230 . 1 . . . . A 80 VAL N . 18591 1 926 . 1 1 81 81 GLN H H 1 8.901 0.007 . 1 . . . . A 81 GLN H . 18591 1 927 . 1 1 81 81 GLN HA H 1 4.771 0.007 . 1 . . . . A 81 GLN HA . 18591 1 928 . 1 1 81 81 GLN HB2 H 1 2.257 0.007 . 2 . . . . A 81 GLN HB2 . 18591 1 929 . 1 1 81 81 GLN HB3 H 1 2.145 0.007 . 2 . . . . A 81 GLN HB3 . 18591 1 930 . 1 1 81 81 GLN HE21 H 1 7.512 0.007 . 2 . . . . A 81 GLN HE21 . 18591 1 931 . 1 1 81 81 GLN HE22 H 1 6.797 0.007 . 2 . . . . A 81 GLN HE22 . 18591 1 932 . 1 1 81 81 GLN C C 13 174.200 0.170 . 1 . . . . A 81 GLN C . 18591 1 933 . 1 1 81 81 GLN CA C 13 54.350 0.250 . 1 . . . . A 81 GLN CA . 18591 1 934 . 1 1 81 81 GLN CB C 13 33.140 0.240 . 1 . . . . A 81 GLN CB . 18591 1 935 . 1 1 81 81 GLN CG C 13 34.180 0.190 . 1 . . . . A 81 GLN CG . 18591 1 936 . 1 1 81 81 GLN N N 15 123.000 0.230 . 1 . . . . A 81 GLN N . 18591 1 937 . 1 1 81 81 GLN NE2 N 15 111.120 0.230 . 1 . . . . A 81 GLN NE2 . 18591 1 938 . 1 1 82 82 ARG H H 1 8.909 0.007 . 1 . . . . A 82 ARG H . 18591 1 939 . 1 1 82 82 ARG HA H 1 4.820 0.007 . 1 . . . . A 82 ARG HA . 18591 1 940 . 1 1 82 82 ARG HB2 H 1 1.839 0.007 . 2 . . . . A 82 ARG HB2 . 18591 1 941 . 1 1 82 82 ARG HB3 H 1 1.656 0.007 . 2 . . . . A 82 ARG HB3 . 18591 1 942 . 1 1 82 82 ARG HG2 H 1 1.613 0.007 . 2 . . . . A 82 ARG HG2 . 18591 1 943 . 1 1 82 82 ARG HG3 H 1 1.480 0.007 . 2 . . . . A 82 ARG HG3 . 18591 1 944 . 1 1 82 82 ARG HD2 H 1 3.187 0.007 . 2 . . . . A 82 ARG HD2 . 18591 1 945 . 1 1 82 82 ARG HD3 H 1 3.111 0.007 . 2 . . . . A 82 ARG HD3 . 18591 1 946 . 1 1 82 82 ARG C C 13 175.680 0.170 . 1 . . . . A 82 ARG C . 18591 1 947 . 1 1 82 82 ARG CA C 13 55.940 0.250 . 1 . . . . A 82 ARG CA . 18591 1 948 . 1 1 82 82 ARG CB C 13 31.980 0.240 . 1 . . . . A 82 ARG CB . 18591 1 949 . 1 1 82 82 ARG CG C 13 27.760 0.190 . 1 . . . . A 82 ARG CG . 18591 1 950 . 1 1 82 82 ARG N N 15 121.400 0.230 . 1 . . . . A 82 ARG N . 18591 1 951 . 1 1 83 83 ASN H H 1 8.912 0.007 . 1 . . . . A 83 ASN H . 18591 1 952 . 1 1 83 83 ASN HA H 1 4.855 0.007 . 1 . . . . A 83 ASN HA . 18591 1 953 . 1 1 83 83 ASN HB2 H 1 3.035 0.007 . 2 . . . . A 83 ASN HB2 . 18591 1 954 . 1 1 83 83 ASN HB3 H 1 2.760 0.007 . 2 . . . . A 83 ASN HB3 . 18591 1 955 . 1 1 83 83 ASN HD21 H 1 7.907 0.007 . 2 . . . . A 83 ASN HD21 . 18591 1 956 . 1 1 83 83 ASN HD22 H 1 7.055 0.007 . 2 . . . . A 83 ASN HD22 . 18591 1 957 . 1 1 83 83 ASN CA C 13 54.110 0.250 . 1 . . . . A 83 ASN CA . 18591 1 958 . 1 1 83 83 ASN CB C 13 39.120 0.240 . 1 . . . . A 83 ASN CB . 18591 1 959 . 1 1 83 83 ASN N N 15 121.490 0.230 . 1 . . . . A 83 ASN N . 18591 1 960 . 1 1 84 84 GLN HA H 1 4.633 0.007 . 1 . . . . A 84 GLN HA . 18591 1 961 . 1 1 84 84 GLN HB2 H 1 2.334 0.007 . 2 . . . . A 84 GLN HB2 . 18591 1 962 . 1 1 84 84 GLN HB3 H 1 1.876 0.007 . 2 . . . . A 84 GLN HB3 . 18591 1 963 . 1 1 84 84 GLN C C 13 176.090 0.170 . 1 . . . . A 84 GLN C . 18591 1 964 . 1 1 84 84 GLN CA C 13 55.160 0.250 . 1 . . . . A 84 GLN CA . 18591 1 965 . 1 1 84 84 GLN CB C 13 29.870 0.240 . 1 . . . . A 84 GLN CB . 18591 1 966 . 1 1 85 85 SER H H 1 7.974 0.007 . 1 . . . . A 85 SER H . 18591 1 967 . 1 1 85 85 SER HA H 1 4.531 0.007 . 1 . . . . A 85 SER HA . 18591 1 968 . 1 1 85 85 SER HB2 H 1 3.984 0.007 . 2 . . . . A 85 SER HB2 . 18591 1 969 . 1 1 85 85 SER HB3 H 1 3.857 0.007 . 2 . . . . A 85 SER HB3 . 18591 1 970 . 1 1 85 85 SER C C 13 173.790 0.170 . 1 . . . . A 85 SER C . 18591 1 971 . 1 1 85 85 SER CA C 13 59.410 0.250 . 1 . . . . A 85 SER CA . 18591 1 972 . 1 1 85 85 SER CB C 13 64.640 0.240 . 1 . . . . A 85 SER CB . 18591 1 973 . 1 1 85 85 SER N N 15 115.370 0.230 . 1 . . . . A 85 SER N . 18591 1 974 . 1 1 86 86 ASP H H 1 8.587 0.007 . 1 . . . . A 86 ASP H . 18591 1 975 . 1 1 86 86 ASP HA H 1 4.907 0.007 . 1 . . . . A 86 ASP HA . 18591 1 976 . 1 1 86 86 ASP HB2 H 1 2.806 0.007 . 2 . . . . A 86 ASP HB2 . 18591 1 977 . 1 1 86 86 ASP HB3 H 1 2.551 0.007 . 2 . . . . A 86 ASP HB3 . 18591 1 978 . 1 1 86 86 ASP CA C 13 51.960 0.250 . 1 . . . . A 86 ASP CA . 18591 1 979 . 1 1 86 86 ASP CB C 13 41.390 0.240 . 1 . . . . A 86 ASP CB . 18591 1 980 . 1 1 86 86 ASP N N 15 121.920 0.230 . 1 . . . . A 86 ASP N . 18591 1 981 . 1 1 87 87 PRO HA H 1 4.464 0.007 . 1 . . . . A 87 PRO HA . 18591 1 982 . 1 1 87 87 PRO HB2 H 1 2.359 0.007 . 2 . . . . A 87 PRO HB2 . 18591 1 983 . 1 1 87 87 PRO HB3 H 1 2.069 0.007 . 2 . . . . A 87 PRO HB3 . 18591 1 984 . 1 1 87 87 PRO HG2 H 1 2.070 0.007 . 2 . . . . A 87 PRO HG2 . 18591 1 985 . 1 1 87 87 PRO HG3 H 1 2.013 0.007 . 2 . . . . A 87 PRO HG3 . 18591 1 986 . 1 1 87 87 PRO HD2 H 1 3.852 0.007 . 2 . . . . A 87 PRO HD2 . 18591 1 987 . 1 1 87 87 PRO HD3 H 1 3.776 0.007 . 2 . . . . A 87 PRO HD3 . 18591 1 988 . 1 1 87 87 PRO C C 13 178.380 0.170 . 1 . . . . A 87 PRO C . 18591 1 989 . 1 1 87 87 PRO CA C 13 64.330 0.250 . 1 . . . . A 87 PRO CA . 18591 1 990 . 1 1 87 87 PRO CB C 13 32.200 0.240 . 1 . . . . A 87 PRO CB . 18591 1 991 . 1 1 87 87 PRO CG C 13 27.370 0.190 . 1 . . . . A 87 PRO CG . 18591 1 992 . 1 1 87 87 PRO CD C 13 50.600 0.190 . 1 . . . . A 87 PRO CD . 18591 1 993 . 1 1 88 88 THR H H 1 8.297 0.007 . 1 . . . . A 88 THR H . 18591 1 994 . 1 1 88 88 THR HA H 1 4.613 0.007 . 1 . . . . A 88 THR HA . 18591 1 995 . 1 1 88 88 THR HB H 1 4.559 0.007 . 1 . . . . A 88 THR HB . 18591 1 996 . 1 1 88 88 THR HG21 H 1 1.165 0.007 . 1 . . . . A 88 THR HG21 . 18591 1 997 . 1 1 88 88 THR HG22 H 1 1.165 0.007 . 1 . . . . A 88 THR HG22 . 18591 1 998 . 1 1 88 88 THR HG23 H 1 1.165 0.007 . 1 . . . . A 88 THR HG23 . 18591 1 999 . 1 1 88 88 THR C C 13 176.360 0.170 . 1 . . . . A 88 THR C . 18591 1 1000 . 1 1 88 88 THR CA C 13 61.790 0.250 . 1 . . . . A 88 THR CA . 18591 1 1001 . 1 1 88 88 THR CB C 13 69.100 0.240 . 1 . . . . A 88 THR CB . 18591 1 1002 . 1 1 88 88 THR CG2 C 13 21.600 0.190 . 1 . . . . A 88 THR CG2 . 18591 1 1003 . 1 1 88 88 THR N N 15 108.850 0.230 . 1 . . . . A 88 THR N . 18591 1 1004 . 1 1 89 89 MET H H 1 7.707 0.007 . 1 . . . . A 89 MET H . 18591 1 1005 . 1 1 89 89 MET HA H 1 3.801 0.007 . 1 . . . . A 89 MET HA . 18591 1 1006 . 1 1 89 89 MET HB2 H 1 1.785 0.007 . 2 . . . . A 89 MET HB2 . 18591 1 1007 . 1 1 89 89 MET HB3 H 1 1.785 0.007 . 2 . . . . A 89 MET HB3 . 18591 1 1008 . 1 1 89 89 MET HG2 H 1 2.070 0.007 . 2 . . . . A 89 MET HG2 . 18591 1 1009 . 1 1 89 89 MET HG3 H 1 2.070 0.007 . 2 . . . . A 89 MET HG3 . 18591 1 1010 . 1 1 89 89 MET C C 13 176.930 0.170 . 1 . . . . A 89 MET C . 18591 1 1011 . 1 1 89 89 MET CA C 13 60.400 0.250 . 1 . . . . A 89 MET CA . 18591 1 1012 . 1 1 89 89 MET CB C 13 32.800 0.240 . 1 . . . . A 89 MET CB . 18591 1 1013 . 1 1 89 89 MET N N 15 120.590 0.230 . 1 . . . . A 89 MET N . 18591 1 1014 . 1 1 90 90 PHE H H 1 8.653 0.007 . 1 . . . . A 90 PHE H . 18591 1 1015 . 1 1 90 90 PHE HA H 1 3.918 0.007 . 1 . . . . A 90 PHE HA . 18591 1 1016 . 1 1 90 90 PHE HB2 H 1 3.005 0.007 . 2 . . . . A 90 PHE HB2 . 18591 1 1017 . 1 1 90 90 PHE HB3 H 1 2.915 0.007 . 2 . . . . A 90 PHE HB3 . 18591 1 1018 . 1 1 90 90 PHE HD1 H 1 7.213 0.007 . 3 . . . . A 90 PHE HD1 . 18591 1 1019 . 1 1 90 90 PHE HD2 H 1 7.213 0.007 . 3 . . . . A 90 PHE HD2 . 18591 1 1020 . 1 1 90 90 PHE HE1 H 1 7.075 0.007 . 3 . . . . A 90 PHE HE1 . 18591 1 1021 . 1 1 90 90 PHE HE2 H 1 7.075 0.007 . 3 . . . . A 90 PHE HE2 . 18591 1 1022 . 1 1 90 90 PHE C C 13 177.810 0.170 . 1 . . . . A 90 PHE C . 18591 1 1023 . 1 1 90 90 PHE CA C 13 63.090 0.250 . 1 . . . . A 90 PHE CA . 18591 1 1024 . 1 1 90 90 PHE CB C 13 37.540 0.240 . 1 . . . . A 90 PHE CB . 18591 1 1025 . 1 1 90 90 PHE CD1 C 13 132.040 0.200 . 3 . . . . A 90 PHE CD1 . 18591 1 1026 . 1 1 90 90 PHE CD2 C 13 132.040 0.200 . 3 . . . . A 90 PHE CD2 . 18591 1 1027 . 1 1 90 90 PHE CE1 C 13 132.700 0.200 . 5 . . . . A 90 PHE CE1 . 18591 1 1028 . 1 1 90 90 PHE CE2 C 13 132.700 0.200 . 5 . . . . A 90 PHE CE2 . 18591 1 1029 . 1 1 90 90 PHE N N 15 116.080 0.230 . 1 . . . . A 90 PHE N . 18591 1 1030 . 1 1 91 91 ASN H H 1 7.615 0.007 . 1 . . . . A 91 ASN H . 18591 1 1031 . 1 1 91 91 ASN HA H 1 4.460 0.007 . 1 . . . . A 91 ASN HA . 18591 1 1032 . 1 1 91 91 ASN HB2 H 1 2.906 0.007 . 2 . . . . A 91 ASN HB2 . 18591 1 1033 . 1 1 91 91 ASN HB3 H 1 2.860 0.007 . 2 . . . . A 91 ASN HB3 . 18591 1 1034 . 1 1 91 91 ASN HD21 H 1 7.653 0.007 . 2 . . . . A 91 ASN HD21 . 18591 1 1035 . 1 1 91 91 ASN HD22 H 1 7.025 0.007 . 2 . . . . A 91 ASN HD22 . 18591 1 1036 . 1 1 91 91 ASN C C 13 177.530 0.170 . 1 . . . . A 91 ASN C . 18591 1 1037 . 1 1 91 91 ASN CA C 13 56.300 0.250 . 1 . . . . A 91 ASN CA . 18591 1 1038 . 1 1 91 91 ASN CB C 13 37.960 0.240 . 1 . . . . A 91 ASN CB . 18591 1 1039 . 1 1 91 91 ASN N N 15 119.600 0.230 . 1 . . . . A 91 ASN N . 18591 1 1040 . 1 1 91 91 ASN ND2 N 15 111.180 0.230 . 1 . . . . A 91 ASN ND2 . 18591 1 1041 . 1 1 92 92 LYS H H 1 7.635 0.007 . 1 . . . . A 92 LYS H . 18591 1 1042 . 1 1 92 92 LYS HA H 1 3.795 0.007 . 1 . . . . A 92 LYS HA . 18591 1 1043 . 1 1 92 92 LYS HB2 H 1 1.776 0.007 . 2 . . . . A 92 LYS HB2 . 18591 1 1044 . 1 1 92 92 LYS HB3 H 1 1.776 0.007 . 2 . . . . A 92 LYS HB3 . 18591 1 1045 . 1 1 92 92 LYS HG2 H 1 1.416 0.007 . 2 . . . . A 92 LYS HG2 . 18591 1 1046 . 1 1 92 92 LYS HG3 H 1 1.416 0.007 . 2 . . . . A 92 LYS HG3 . 18591 1 1047 . 1 1 92 92 LYS HD2 H 1 1.560 0.007 . 2 . . . . A 92 LYS HD2 . 18591 1 1048 . 1 1 92 92 LYS HD3 H 1 1.560 0.007 . 2 . . . . A 92 LYS HD3 . 18591 1 1049 . 1 1 92 92 LYS C C 13 178.290 0.170 . 1 . . . . A 92 LYS C . 18591 1 1050 . 1 1 92 92 LYS CA C 13 59.490 0.250 . 1 . . . . A 92 LYS CA . 18591 1 1051 . 1 1 92 92 LYS CB C 13 32.570 0.240 . 1 . . . . A 92 LYS CB . 18591 1 1052 . 1 1 92 92 LYS N N 15 118.470 0.230 . 1 . . . . A 92 LYS N . 18591 1 1053 . 1 1 93 93 ILE H H 1 7.483 0.007 . 1 . . . . A 93 ILE H . 18591 1 1054 . 1 1 93 93 ILE HA H 1 3.505 0.007 . 1 . . . . A 93 ILE HA . 18591 1 1055 . 1 1 93 93 ILE HB H 1 1.618 0.007 . 1 . . . . A 93 ILE HB . 18591 1 1056 . 1 1 93 93 ILE HG12 H 1 1.599 0.007 . 2 . . . . A 93 ILE HG12 . 18591 1 1057 . 1 1 93 93 ILE HG13 H 1 0.614 0.007 . 2 . . . . A 93 ILE HG13 . 18591 1 1058 . 1 1 93 93 ILE HG21 H 1 0.872 0.007 . 1 . . . . A 93 ILE HG21 . 18591 1 1059 . 1 1 93 93 ILE HG22 H 1 0.872 0.007 . 1 . . . . A 93 ILE HG22 . 18591 1 1060 . 1 1 93 93 ILE HG23 H 1 0.872 0.007 . 1 . . . . A 93 ILE HG23 . 18591 1 1061 . 1 1 93 93 ILE HD11 H 1 0.138 0.007 . 1 . . . . A 93 ILE HD11 . 18591 1 1062 . 1 1 93 93 ILE HD12 H 1 0.138 0.007 . 1 . . . . A 93 ILE HD12 . 18591 1 1063 . 1 1 93 93 ILE HD13 H 1 0.138 0.007 . 1 . . . . A 93 ILE HD13 . 18591 1 1064 . 1 1 93 93 ILE C C 13 176.990 0.170 . 1 . . . . A 93 ILE C . 18591 1 1065 . 1 1 93 93 ILE CA C 13 64.780 0.250 . 1 . . . . A 93 ILE CA . 18591 1 1066 . 1 1 93 93 ILE CB C 13 38.580 0.240 . 1 . . . . A 93 ILE CB . 18591 1 1067 . 1 1 93 93 ILE CG1 C 13 29.230 0.190 . 1 . . . . A 93 ILE CG1 . 18591 1 1068 . 1 1 93 93 ILE CG2 C 13 19.120 0.190 . 1 . . . . A 93 ILE CG2 . 18591 1 1069 . 1 1 93 93 ILE CD1 C 13 14.120 0.190 . 1 . . . . A 93 ILE CD1 . 18591 1 1070 . 1 1 93 93 ILE N N 15 116.010 0.230 . 1 . . . . A 93 ILE N . 18591 1 1071 . 1 1 94 94 ALA H H 1 7.642 0.007 . 1 . . . . A 94 ALA H . 18591 1 1072 . 1 1 94 94 ALA HA H 1 4.128 0.007 . 1 . . . . A 94 ALA HA . 18591 1 1073 . 1 1 94 94 ALA HB1 H 1 1.578 0.007 . 1 . . . . A 94 ALA HB1 . 18591 1 1074 . 1 1 94 94 ALA HB2 H 1 1.578 0.007 . 1 . . . . A 94 ALA HB2 . 18591 1 1075 . 1 1 94 94 ALA HB3 H 1 1.578 0.007 . 1 . . . . A 94 ALA HB3 . 18591 1 1076 . 1 1 94 94 ALA CA C 13 54.730 0.250 . 1 . . . . A 94 ALA CA . 18591 1 1077 . 1 1 94 94 ALA CB C 13 18.480 0.240 . 1 . . . . A 94 ALA CB . 18591 1 1078 . 1 1 94 94 ALA N N 15 119.600 0.230 . 1 . . . . A 94 ALA N . 18591 1 1079 . 1 1 95 95 VAL H H 1 7.140 0.007 . 1 . . . . A 95 VAL H . 18591 1 1080 . 1 1 95 95 VAL HA H 1 3.662 0.007 . 1 . . . . A 95 VAL HA . 18591 1 1081 . 1 1 95 95 VAL HB H 1 1.873 0.007 . 1 . . . . A 95 VAL HB . 18591 1 1082 . 1 1 95 95 VAL HG11 H 1 0.830 0.007 . 2 . . . . A 95 VAL HG11 . 18591 1 1083 . 1 1 95 95 VAL HG12 H 1 0.830 0.007 . 2 . . . . A 95 VAL HG12 . 18591 1 1084 . 1 1 95 95 VAL HG13 H 1 0.830 0.007 . 2 . . . . A 95 VAL HG13 . 18591 1 1085 . 1 1 95 95 VAL HG21 H 1 0.604 0.007 . 2 . . . . A 95 VAL HG21 . 18591 1 1086 . 1 1 95 95 VAL HG22 H 1 0.604 0.007 . 2 . . . . A 95 VAL HG22 . 18591 1 1087 . 1 1 95 95 VAL HG23 H 1 0.604 0.007 . 2 . . . . A 95 VAL HG23 . 18591 1 1088 . 1 1 95 95 VAL CA C 13 64.690 0.250 . 1 . . . . A 95 VAL CA . 18591 1 1089 . 1 1 95 95 VAL CB C 13 31.550 0.240 . 1 . . . . A 95 VAL CB . 18591 1 1090 . 1 1 95 95 VAL CG1 C 13 21.660 0.190 . 2 . . . . A 95 VAL CG1 . 18591 1 1091 . 1 1 95 95 VAL CG2 C 13 20.940 0.190 . 2 . . . . A 95 VAL CG2 . 18591 1 1092 . 1 1 95 95 VAL N N 15 114.580 0.230 . 1 . . . . A 95 VAL N . 18591 1 1093 . 1 1 96 96 PHE H H 1 7.305 0.007 . 1 . . . . A 96 PHE H . 18591 1 1094 . 1 1 96 96 PHE HA H 1 4.025 0.007 . 1 . . . . A 96 PHE HA . 18591 1 1095 . 1 1 96 96 PHE HB2 H 1 2.374 0.007 . 2 . . . . A 96 PHE HB2 . 18591 1 1096 . 1 1 96 96 PHE HB3 H 1 2.374 0.007 . 2 . . . . A 96 PHE HB3 . 18591 1 1097 . 1 1 96 96 PHE HD1 H 1 7.300 0.007 . 3 . . . . A 96 PHE HD1 . 18591 1 1098 . 1 1 96 96 PHE HD2 H 1 7.300 0.007 . 3 . . . . A 96 PHE HD2 . 18591 1 1099 . 1 1 96 96 PHE HE1 H 1 6.784 0.007 . 3 . . . . A 96 PHE HE1 . 18591 1 1100 . 1 1 96 96 PHE HE2 H 1 6.784 0.007 . 3 . . . . A 96 PHE HE2 . 18591 1 1101 . 1 1 96 96 PHE C C 13 175.920 0.170 . 1 . . . . A 96 PHE C . 18591 1 1102 . 1 1 96 96 PHE CA C 13 59.400 0.250 . 1 . . . . A 96 PHE CA . 18591 1 1103 . 1 1 96 96 PHE CB C 13 39.240 0.240 . 1 . . . . A 96 PHE CB . 18591 1 1104 . 1 1 96 96 PHE CE1 C 13 130.850 0.200 . 5 . . . . A 96 PHE CE1 . 18591 1 1105 . 1 1 96 96 PHE CE2 C 13 130.850 0.200 . 5 . . . . A 96 PHE CE2 . 18591 1 1106 . 1 1 96 96 PHE N N 15 116.900 0.230 . 1 . . . . A 96 PHE N . 18591 1 1107 . 1 1 97 97 PHE H H 1 7.401 0.007 . 1 . . . . A 97 PHE H . 18591 1 1108 . 1 1 97 97 PHE HA H 1 4.584 0.007 . 1 . . . . A 97 PHE HA . 18591 1 1109 . 1 1 97 97 PHE HB2 H 1 3.031 0.007 . 2 . . . . A 97 PHE HB2 . 18591 1 1110 . 1 1 97 97 PHE HB3 H 1 2.320 0.007 . 2 . . . . A 97 PHE HB3 . 18591 1 1111 . 1 1 97 97 PHE HD1 H 1 6.974 0.007 . 3 . . . . A 97 PHE HD1 . 18591 1 1112 . 1 1 97 97 PHE HD2 H 1 6.974 0.007 . 3 . . . . A 97 PHE HD2 . 18591 1 1113 . 1 1 97 97 PHE HE1 H 1 6.799 0.007 . 3 . . . . A 97 PHE HE1 . 18591 1 1114 . 1 1 97 97 PHE HE2 H 1 6.799 0.007 . 3 . . . . A 97 PHE HE2 . 18591 1 1115 . 1 1 97 97 PHE C C 13 174.040 0.170 . 1 . . . . A 97 PHE C . 18591 1 1116 . 1 1 97 97 PHE CA C 13 57.950 0.250 . 1 . . . . A 97 PHE CA . 18591 1 1117 . 1 1 97 97 PHE CB C 13 40.380 0.240 . 1 . . . . A 97 PHE CB . 18591 1 1118 . 1 1 97 97 PHE CD1 C 13 132.570 0.200 . 3 . . . . A 97 PHE CD1 . 18591 1 1119 . 1 1 97 97 PHE CD2 C 13 132.570 0.200 . 3 . . . . A 97 PHE CD2 . 18591 1 1120 . 1 1 97 97 PHE CE1 C 13 130.850 0.200 . 5 . . . . A 97 PHE CE1 . 18591 1 1121 . 1 1 97 97 PHE CE2 C 13 130.850 0.200 . 5 . . . . A 97 PHE CE2 . 18591 1 1122 . 1 1 97 97 PHE N N 15 116.350 0.230 . 1 . . . . A 97 PHE N . 18591 1 1123 . 1 1 98 98 GLN H H 1 7.579 0.007 . 1 . . . . A 98 GLN H . 18591 1 1124 . 1 1 98 98 GLN HA H 1 4.330 0.007 . 1 . . . . A 98 GLN HA . 18591 1 1125 . 1 1 98 98 GLN HB2 H 1 2.333 0.007 . 2 . . . . A 98 GLN HB2 . 18591 1 1126 . 1 1 98 98 GLN HB3 H 1 2.061 0.007 . 2 . . . . A 98 GLN HB3 . 18591 1 1127 . 1 1 98 98 GLN HE21 H 1 7.456 0.007 . 2 . . . . A 98 GLN HE21 . 18591 1 1128 . 1 1 98 98 GLN HE22 H 1 6.611 0.007 . 2 . . . . A 98 GLN HE22 . 18591 1 1129 . 1 1 98 98 GLN CA C 13 57.460 0.250 . 1 . . . . A 98 GLN CA . 18591 1 1130 . 1 1 98 98 GLN CB C 13 30.560 0.240 . 1 . . . . A 98 GLN CB . 18591 1 1131 . 1 1 98 98 GLN CG C 13 34.420 0.190 . 1 . . . . A 98 GLN CG . 18591 1 1132 . 1 1 98 98 GLN N N 15 124.180 0.230 . 1 . . . . A 98 GLN N . 18591 1 stop_ save_